model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 AFLOW prototype label: AB2_cP12_205_a_c path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (0 0 0) to (4.8976 4.8976 4.8976) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 20 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 8 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds Changing box ... triclinic box = (0 0 0) to (4.8976 4.8976 4.8976) with tilt (0 0 0) Setting atom values ... 4 settings made for charge Setting atom values ... 8 settings made for charge Setting atom values ... 8 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (0 0 0) to (4.873112 4.8976 4.8976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.873112 4.873112 4.8976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.873112 4.873112 4.873112) with tilt (0 0 0) triclinic box = (0 0 0) to (4.873112 4.873112 4.873112) with tilt (0 0 0) triclinic box = (0 0 0) to (4.873112 4.873112 4.873112) with tilt (0 0 0) triclinic box = (0 0 0) to (4.873112 4.873112 4.873112) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_579243392924_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... WARNING: System is not charge neutral, net charge = -8 (src/kspace.cpp:327) using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18478212 estimated absolute RMS force accuracy = 1.8013261e-05 estimated relative force accuracy = 1.2509517e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.146145 -12.13419 4785726.8 4785726.8 4785726.8 6.2872141e-09 1.6710397e-08 1.7782374e-08 -12.13419 4785726.8 4785726.8 4785726.8 6.2872141e-09 1.6710397e-08 1.7782374e-08 Loop time of 1.563e-06 on 1 procs for 0 steps with 20 atoms 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.563e-06 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76744 ave 76744 max 76744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76744 Ave neighs/atom = 3837.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8743364 4.873112 4.873112) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8743364 4.8743364 4.873112) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8743364 4.8743364 4.8743364) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8743364 4.8743364 4.8743364) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8743364 4.8743364 4.8743364) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8743364 4.8743364 4.8743364) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18477957 estimated absolute RMS force accuracy = 1.8010812e-05 estimated relative force accuracy = 1.2507816e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.138223 -12.133393 4777110.9 4777110.9 4777110.9 6.0105976e-09 -6.1738411e-08 -8.5180994e-08 -12.133393 4777110.9 4777110.9 4777110.9 6.0105976e-09 -6.1738411e-08 -8.5180994e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76744 ave 76744 max 76744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76744 Ave neighs/atom = 3837.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8755608 4.8743364 4.8743364) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8755608 4.8755608 4.8743364) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8755608 4.8755608 4.8755608) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8755608 4.8755608 4.8755608) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8755608 4.8755608 4.8755608) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8755608 4.8755608 4.8755608) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18477703 estimated absolute RMS force accuracy = 1.8008364e-05 estimated relative force accuracy = 1.2506117e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.130312 -12.1326 4768517.3 4768517.3 4768517.3 -7.1674684e-09 -2.0522659e-08 -7.6627031e-09 -12.1326 4768517.3 4768517.3 4768517.3 -7.1674684e-09 -2.0522659e-08 -7.6627031e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76696 ave 76696 max 76696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76696 Ave neighs/atom = 3834.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8767852 4.8755608 4.8755608) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8767852 4.8767852 4.8755608) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8767852 4.8767852 4.8767852) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8767852 4.8767852 4.8767852) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8767852 4.8767852 4.8767852) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8767852 4.8767852 4.8767852) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18477448 estimated absolute RMS force accuracy = 1.8005919e-05 estimated relative force accuracy = 1.2504419e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.122415 -12.131819 4759932.3 4759932.3 4759932.3 -3.606241e-10 -6.1317562e-08 -6.3615471e-08 -12.131819 4759932.3 4759932.3 4759932.3 -3.606241e-10 -6.1317562e-08 -6.3615471e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76600 ave 76600 max 76600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76600 Ave neighs/atom = 3830 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8780096 4.8767852 4.8767852) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8780096 4.8780096 4.8767852) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8780096 4.8780096 4.8780096) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8780096 4.8780096 4.8780096) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8780096 4.8780096 4.8780096) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8780096 4.8780096 4.8780096) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18477193 estimated absolute RMS force accuracy = 1.8003476e-05 estimated relative force accuracy = 1.2502722e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.11453 -12.13103 4751365.1 4751365.1 4751365.1 -7.4232127e-10 -3.0444455e-08 -2.1358549e-08 -12.13103 4751365.1 4751365.1 4751365.1 -7.4232127e-10 -3.0444455e-08 -2.1358549e-08 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76600 ave 76600 max 76600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76600 Ave neighs/atom = 3830 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.879234 4.8780096 4.8780096) with tilt (0 0 0) triclinic box = (0 0 0) to (4.879234 4.879234 4.8780096) with tilt (0 0 0) triclinic box = (0 0 0) to (4.879234 4.879234 4.879234) with tilt (0 0 0) triclinic box = (0 0 0) to (4.879234 4.879234 4.879234) with tilt (0 0 0) triclinic box = (0 0 0) to (4.879234 4.879234 4.879234) with tilt (0 0 0) triclinic box = (0 0 0) to (4.879234 4.879234 4.879234) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18476938 estimated absolute RMS force accuracy = 1.8001035e-05 estimated relative force accuracy = 1.2501027e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.106653 -12.130225 4742815.7 4742815.7 4742815.7 -7.2071588e-09 1.2943605e-08 2.516919e-08 -12.130225 4742815.7 4742815.7 4742815.7 -7.2071588e-09 1.2943605e-08 2.516919e-08 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76600 ave 76600 max 76600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76600 Ave neighs/atom = 3830 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8804584 4.879234 4.879234) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8804584 4.8804584 4.879234) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8804584 4.8804584 4.8804584) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8804584 4.8804584 4.8804584) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8804584 4.8804584 4.8804584) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8804584 4.8804584 4.8804584) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18476684 estimated absolute RMS force accuracy = 1.7998596e-05 estimated relative force accuracy = 1.2499333e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.47 | 17.47 | 17.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.098788 -12.129425 4734283.9 4734283.9 4734283.9 6.1891211e-09 4.2620106e-09 1.0911263e-08 -12.129425 4734283.9 4734283.9 4734283.9 6.1891211e-09 4.2620106e-09 1.0911263e-08 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76504 ave 76504 max 76504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76504 Ave neighs/atom = 3825.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8816828 4.8804584 4.8804584) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8816828 4.8816828 4.8804584) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8816828 4.8816828 4.8816828) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8816828 4.8816828 4.8816828) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8816828 4.8816828 4.8816828) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8816828 4.8816828 4.8816828) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18476429 estimated absolute RMS force accuracy = 1.7996159e-05 estimated relative force accuracy = 1.2497641e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.090937 -12.128626 4725769.1 4725769.1 4725769.1 -4.0071061e-09 -5.9215404e-09 -3.4496929e-08 -12.128626 4725769.1 4725769.1 4725769.1 -4.0071061e-09 -5.9215404e-09 -3.4496929e-08 Loop time of 1.051e-06 on 1 procs for 0 steps with 20 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.051e-06 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76312 ave 76312 max 76312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76312 Ave neighs/atom = 3815.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8829072 4.8816828 4.8816828) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8829072 4.8829072 4.8816828) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8829072 4.8829072 4.8829072) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8829072 4.8829072 4.8829072) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8829072 4.8829072 4.8829072) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8829072 4.8829072 4.8829072) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18476175 estimated absolute RMS force accuracy = 1.7993724e-05 estimated relative force accuracy = 1.249595e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.083098 -12.127829 4717269.5 4717269.5 4717269.5 -6.5780572e-09 3.7622257e-09 2.5505345e-08 -12.127829 4717269.5 4717269.5 4717269.5 -6.5780572e-09 3.7622257e-09 2.5505345e-08 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76312 ave 76312 max 76312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76312 Ave neighs/atom = 3815.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8841316 4.8829072 4.8829072) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8841316 4.8841316 4.8829072) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8841316 4.8841316 4.8841316) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8841316 4.8841316 4.8841316) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8841316 4.8841316 4.8841316) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8841316 4.8841316 4.8841316) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1847592 estimated absolute RMS force accuracy = 1.7991291e-05 estimated relative force accuracy = 1.249426e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.075256 -12.127003 4708789 4708789 4708789 -9.7284587e-10 5.0924882e-08 4.9153505e-08 -12.127003 4708789 4708789 4708789 -9.7284587e-10 5.0924882e-08 4.9153505e-08 Loop time of 8.92e-07 on 1 procs for 0 steps with 20 atoms 112.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76216 ave 76216 max 76216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76216 Ave neighs/atom = 3810.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.885356 4.8841316 4.8841316) with tilt (0 0 0) triclinic box = (0 0 0) to (4.885356 4.885356 4.8841316) with tilt (0 0 0) triclinic box = (0 0 0) to (4.885356 4.885356 4.885356) with tilt (0 0 0) triclinic box = (0 0 0) to (4.885356 4.885356 4.885356) with tilt (0 0 0) triclinic box = (0 0 0) to (4.885356 4.885356 4.885356) with tilt (0 0 0) triclinic box = (0 0 0) to (4.885356 4.885356 4.885356) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18475666 estimated absolute RMS force accuracy = 1.7988861e-05 estimated relative force accuracy = 1.2492573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.067441 -12.126202 4700324.5 4700324.5 4700324.5 2.7053761e-09 3.2599276e-08 3.7485074e-08 -12.126202 4700324.5 4700324.5 4700324.5 2.7053761e-09 3.2599276e-08 3.7485074e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76024 ave 76024 max 76024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76024 Ave neighs/atom = 3801.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8865804 4.885356 4.885356) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8865804 4.8865804 4.885356) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8865804 4.8865804 4.8865804) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8865804 4.8865804 4.8865804) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8865804 4.8865804 4.8865804) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8865804 4.8865804 4.8865804) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18475411 estimated absolute RMS force accuracy = 1.7986433e-05 estimated relative force accuracy = 1.2490886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.059633 -12.125402 4691874 4691874 4691874 -5.42407e-09 -1.2718955e-08 -6.1743935e-09 -12.125402 4691874 4691874 4691874 -5.42407e-09 -1.2718955e-08 -6.1743935e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76024 ave 76024 max 76024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76024 Ave neighs/atom = 3801.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8878048 4.8865804 4.8865804) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8878048 4.8878048 4.8865804) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8878048 4.8878048 4.8878048) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8878048 4.8878048 4.8878048) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8878048 4.8878048 4.8878048) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8878048 4.8878048 4.8878048) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18475157 estimated absolute RMS force accuracy = 1.7984006e-05 estimated relative force accuracy = 1.2489201e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.47 | 17.47 | 17.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.051832 -12.124565 4683448.3 4683448.3 4683448.3 -1.0911409e-08 -3.3800076e-08 -5.7892075e-08 -12.124565 4683448.3 4683448.3 4683448.3 -1.0911409e-08 -3.3800076e-08 -5.7892075e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76024 ave 76024 max 76024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76024 Ave neighs/atom = 3801.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8890292 4.8878048 4.8878048) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8890292 4.8890292 4.8878048) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8890292 4.8890292 4.8890292) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8890292 4.8890292 4.8890292) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8890292 4.8890292 4.8890292) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8890292 4.8890292 4.8890292) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18474903 estimated absolute RMS force accuracy = 1.7981582e-05 estimated relative force accuracy = 1.2487518e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.044042 -12.123745 4675034.6 4675034.6 4675034.6 -7.3332923e-09 3.5587428e-08 5.5632628e-08 -12.123745 4675034.6 4675034.6 4675034.6 -7.3332923e-09 3.5587428e-08 5.5632628e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75928 ave 75928 max 75928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75928 Ave neighs/atom = 3796.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8902536 4.8890292 4.8890292) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8902536 4.8902536 4.8890292) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8902536 4.8902536 4.8902536) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8902536 4.8902536 4.8902536) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8902536 4.8902536 4.8902536) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8902536 4.8902536 4.8902536) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18474649 estimated absolute RMS force accuracy = 1.797916e-05 estimated relative force accuracy = 1.2485836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.036269 -12.122927 4666636.3 4666636.3 4666636.3 1.2411341e-08 1.145e-08 2.011063e-08 -12.122927 4666636.3 4666636.3 4666636.3 1.2411341e-08 1.145e-08 2.011063e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75928 ave 75928 max 75928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75928 Ave neighs/atom = 3796.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.891478 4.8902536 4.8902536) with tilt (0 0 0) triclinic box = (0 0 0) to (4.891478 4.891478 4.8902536) with tilt (0 0 0) triclinic box = (0 0 0) to (4.891478 4.891478 4.891478) with tilt (0 0 0) triclinic box = (0 0 0) to (4.891478 4.891478 4.891478) with tilt (0 0 0) triclinic box = (0 0 0) to (4.891478 4.891478 4.891478) with tilt (0 0 0) triclinic box = (0 0 0) to (4.891478 4.891478 4.891478) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18474395 estimated absolute RMS force accuracy = 1.797674e-05 estimated relative force accuracy = 1.2484155e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.47 | 17.47 | 17.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.028506 -12.1221 4658257.9 4658257.9 4658257.9 1.8708912e-09 -6.8805336e-09 1.4050066e-08 -12.1221 4658257.9 4658257.9 4658257.9 1.8708912e-09 -6.8805336e-09 1.4050066e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75928 ave 75928 max 75928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75928 Ave neighs/atom = 3796.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8927024 4.891478 4.891478) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8927024 4.8927024 4.891478) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8927024 4.8927024 4.8927024) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8927024 4.8927024 4.8927024) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8927024 4.8927024 4.8927024) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8927024 4.8927024 4.8927024) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18474141 estimated absolute RMS force accuracy = 1.7974322e-05 estimated relative force accuracy = 1.2482476e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.020742 -12.121256 4649900.7 4649900.7 4649900.7 2.7373107e-09 -3.5952465e-08 -4.9964008e-08 -12.121256 4649900.7 4649900.7 4649900.7 2.7373107e-09 -3.5952465e-08 -4.9964008e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75832 ave 75832 max 75832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75832 Ave neighs/atom = 3791.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8939268 4.8927024 4.8927024) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8939268 4.8939268 4.8927024) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8939268 4.8939268 4.8939268) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8939268 4.8939268 4.8939268) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8939268 4.8939268 4.8939268) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8939268 4.8939268 4.8939268) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18473887 estimated absolute RMS force accuracy = 1.7971906e-05 estimated relative force accuracy = 1.2480798e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.012997 -12.12042 4641547.3 4641547.3 4641547.3 1.7199881e-09 9.0240119e-09 3.4222821e-08 -12.12042 4641547.3 4641547.3 4641547.3 1.7199881e-09 9.0240119e-09 3.4222821e-08 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75832 ave 75832 max 75832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75832 Ave neighs/atom = 3791.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8951512 4.8939268 4.8939268) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8951512 4.8951512 4.8939268) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8951512 4.8951512 4.8951512) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8951512 4.8951512 4.8951512) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8951512 4.8951512 4.8951512) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8951512 4.8951512 4.8951512) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18473633 estimated absolute RMS force accuracy = 1.7969493e-05 estimated relative force accuracy = 1.2479122e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.47 | 17.47 | 17.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 15.00527 -12.119596 4633216.7 4633216.7 4633216.7 1.5338786e-09 1.6247422e-08 2.461026e-08 -12.119596 4633216.7 4633216.7 4633216.7 1.5338786e-09 1.6247422e-08 2.461026e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75832 ave 75832 max 75832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75832 Ave neighs/atom = 3791.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8963756 4.8951512 4.8951512) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8963756 4.8963756 4.8951512) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8963756 4.8963756 4.8963756) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8963756 4.8963756 4.8963756) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8963756 4.8963756 4.8963756) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8963756 4.8963756 4.8963756) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18473379 estimated absolute RMS force accuracy = 1.7967081e-05 estimated relative force accuracy = 1.2477447e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.997547 -12.118743 4624912 4624912 4624912 -1.1319907e-09 -9.1675155e-09 -2.8868152e-09 -12.118743 4624912 4624912 4624912 -1.1319907e-09 -9.1675155e-09 -2.8868152e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75832 ave 75832 max 75832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75832 Ave neighs/atom = 3791.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8976 4.8963756 4.8963756) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8976 4.8976 4.8963756) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8976 4.8976 4.8976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8976 4.8976 4.8976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8976 4.8976 4.8976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8976 4.8976 4.8976) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18473125 estimated absolute RMS force accuracy = 1.7964672e-05 estimated relative force accuracy = 1.2475774e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.989822 -12.117886 4616618.5 4616618.5 4616618.5 -3.3177008e-09 -1.4953835e-08 9.3311722e-09 -12.117886 4616618.5 4616618.5 4616618.5 -3.3177008e-09 -1.4953835e-08 9.3311722e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75784 ave 75784 max 75784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75784 Ave neighs/atom = 3789.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.8988244 4.8976 4.8976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8988244 4.8988244 4.8976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8988244 4.8988244 4.8988244) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8988244 4.8988244 4.8988244) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8988244 4.8988244 4.8988244) with tilt (0 0 0) triclinic box = (0 0 0) to (4.8988244 4.8988244 4.8988244) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18472872 estimated absolute RMS force accuracy = 1.7962264e-05 estimated relative force accuracy = 1.2474102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.982129 -12.117066 4608330.8 4608330.8 4608330.8 -3.7956666e-09 -9.9322086e-09 -1.9692346e-08 -12.117066 4608330.8 4608330.8 4608330.8 -3.7956666e-09 -9.9322086e-09 -1.9692346e-08 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75784 ave 75784 max 75784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75784 Ave neighs/atom = 3789.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9000488 4.8988244 4.8988244) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9000488 4.9000488 4.8988244) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9000488 4.9000488 4.9000488) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9000488 4.9000488 4.9000488) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9000488 4.9000488 4.9000488) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9000488 4.9000488 4.9000488) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18472618 estimated absolute RMS force accuracy = 1.7959859e-05 estimated relative force accuracy = 1.2472432e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.974444 -12.11619 4600078.2 4600078.2 4600078.2 8.7394601e-10 -2.2047559e-08 -3.2853199e-08 -12.11619 4600078.2 4600078.2 4600078.2 8.7394601e-10 -2.2047559e-08 -3.2853199e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75688 ave 75688 max 75688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75688 Ave neighs/atom = 3784.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9012732 4.9000488 4.9000488) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9012732 4.9012732 4.9000488) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9012732 4.9012732 4.9012732) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9012732 4.9012732 4.9012732) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9012732 4.9012732 4.9012732) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9012732 4.9012732 4.9012732) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18472364 estimated absolute RMS force accuracy = 1.7957456e-05 estimated relative force accuracy = 1.2470763e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.47 | 17.47 | 17.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.966748 -12.115334 4591836.4 4591836.4 4591836.4 -7.7766986e-10 6.8013146e-09 -1.0117548e-08 -12.115334 4591836.4 4591836.4 4591836.4 -7.7766986e-10 6.8013146e-09 -1.0117548e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75640 ave 75640 max 75640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75640 Ave neighs/atom = 3782 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9024976 4.9012732 4.9012732) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9024976 4.9024976 4.9012732) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9024976 4.9024976 4.9024976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9024976 4.9024976 4.9024976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9024976 4.9024976 4.9024976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9024976 4.9024976 4.9024976) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18472111 estimated absolute RMS force accuracy = 1.7955054e-05 estimated relative force accuracy = 1.2469095e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.959083 -12.114483 4583601.9 4583601.9 4583601.9 8.2647031e-09 4.9892488e-09 -6.1522665e-09 -12.114483 4583601.9 4583601.9 4583601.9 8.2647031e-09 4.9892488e-09 -6.1522665e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75640 ave 75640 max 75640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75640 Ave neighs/atom = 3782 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.903722 4.9024976 4.9024976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.903722 4.903722 4.9024976) with tilt (0 0 0) triclinic box = (0 0 0) to (4.903722 4.903722 4.903722) with tilt (0 0 0) triclinic box = (0 0 0) to (4.903722 4.903722 4.903722) with tilt (0 0 0) triclinic box = (0 0 0) to (4.903722 4.903722 4.903722) with tilt (0 0 0) triclinic box = (0 0 0) to (4.903722 4.903722 4.903722) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18471857 estimated absolute RMS force accuracy = 1.7952655e-05 estimated relative force accuracy = 1.2467429e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.951428 -12.113611 4575392.9 4575392.9 4575392.9 -2.7303622e-09 4.5457754e-08 6.18164e-08 -12.113611 4575392.9 4575392.9 4575392.9 -2.7303622e-09 4.5457754e-08 6.18164e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75640 ave 75640 max 75640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75640 Ave neighs/atom = 3782 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9049464 4.903722 4.903722) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9049464 4.9049464 4.903722) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9049464 4.9049464 4.9049464) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9049464 4.9049464 4.9049464) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9049464 4.9049464 4.9049464) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9049464 4.9049464 4.9049464) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18471604 estimated absolute RMS force accuracy = 1.7950258e-05 estimated relative force accuracy = 1.2465764e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.943777 -12.112754 4567198.6 4567198.6 4567198.6 -6.9720349e-09 -4.8546908e-08 -4.6292502e-08 -12.112754 4567198.6 4567198.6 4567198.6 -6.9720349e-09 -4.8546908e-08 -4.6292502e-08 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75544 ave 75544 max 75544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75544 Ave neighs/atom = 3777.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9061708 4.9049464 4.9049464) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9061708 4.9061708 4.9049464) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9061708 4.9061708 4.9061708) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9061708 4.9061708 4.9061708) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9061708 4.9061708 4.9061708) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9061708 4.9061708 4.9061708) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18471351 estimated absolute RMS force accuracy = 1.7947863e-05 estimated relative force accuracy = 1.2464101e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.47 | 17.47 | 17.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.936136 -12.111887 4559018.7 4559018.7 4559018.7 -5.0835701e-09 -4.805732e-08 -6.2490267e-08 -12.111887 4559018.7 4559018.7 4559018.7 -5.0835701e-09 -4.805732e-08 -6.2490267e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75544 ave 75544 max 75544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75544 Ave neighs/atom = 3777.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9073952 4.9061708 4.9061708) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9073952 4.9073952 4.9061708) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9073952 4.9073952 4.9073952) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9073952 4.9073952 4.9073952) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9073952 4.9073952 4.9073952) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9073952 4.9073952 4.9073952) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18471097 estimated absolute RMS force accuracy = 1.794547e-05 estimated relative force accuracy = 1.2462439e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.928507 -12.111012 4550856.4 4550856.4 4550856.4 -2.5982842e-09 1.9081932e-08 1.9378008e-08 -12.111012 4550856.4 4550856.4 4550856.4 -2.5982842e-09 1.9081932e-08 1.9378008e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75528 ave 75528 max 75528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75528 Ave neighs/atom = 3776.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9086196 4.9073952 4.9073952) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9086196 4.9086196 4.9073952) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9086196 4.9086196 4.9086196) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9086196 4.9086196 4.9086196) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9086196 4.9086196 4.9086196) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9086196 4.9086196 4.9086196) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18470844 estimated absolute RMS force accuracy = 1.794308e-05 estimated relative force accuracy = 1.2460779e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.920897 -12.110143 4542707.5 4542707.5 4542707.5 6.9732675e-09 6.1646705e-09 1.55112e-09 -12.110143 4542707.5 4542707.5 4542707.5 6.9732675e-09 6.1646705e-09 1.55112e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75432 ave 75432 max 75432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75432 Ave neighs/atom = 3771.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.909844 4.9086196 4.9086196) with tilt (0 0 0) triclinic box = (0 0 0) to (4.909844 4.909844 4.9086196) with tilt (0 0 0) triclinic box = (0 0 0) to (4.909844 4.909844 4.909844) with tilt (0 0 0) triclinic box = (0 0 0) to (4.909844 4.909844 4.909844) with tilt (0 0 0) triclinic box = (0 0 0) to (4.909844 4.909844 4.909844) with tilt (0 0 0) triclinic box = (0 0 0) to (4.909844 4.909844 4.909844) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18470591 estimated absolute RMS force accuracy = 1.7940691e-05 estimated relative force accuracy = 1.245912e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.913288 -12.10926 4534579.4 4534579.4 4534579.4 4.1904026e-10 1.9294048e-08 2.8215654e-08 -12.10926 4534579.4 4534579.4 4534579.4 4.1904026e-10 1.9294048e-08 2.8215654e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75432 ave 75432 max 75432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75432 Ave neighs/atom = 3771.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9110684 4.909844 4.909844) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9110684 4.9110684 4.909844) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9110684 4.9110684 4.9110684) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9110684 4.9110684 4.9110684) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9110684 4.9110684 4.9110684) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9110684 4.9110684 4.9110684) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18470338 estimated absolute RMS force accuracy = 1.7938304e-05 estimated relative force accuracy = 1.2457463e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.90569 -12.108386 4526465.3 4526465.3 4526465.3 7.239246e-11 5.9733838e-08 5.065488e-08 -12.108386 4526465.3 4526465.3 4526465.3 7.239246e-11 5.9733838e-08 5.065488e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9122928 4.9110684 4.9110684) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9122928 4.9122928 4.9110684) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9122928 4.9122928 4.9122928) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9122928 4.9122928 4.9122928) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9122928 4.9122928 4.9122928) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9122928 4.9122928 4.9122928) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18470085 estimated absolute RMS force accuracy = 1.793592e-05 estimated relative force accuracy = 1.2455807e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.898102 -12.107489 4518369 4518369 4518369 1.5115311e-09 4.0643342e-09 2.1116504e-08 -12.107489 4518369 4518369 4518369 1.5115311e-09 4.0643342e-09 2.1116504e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9135172 4.9122928 4.9122928) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9135172 4.9135172 4.9122928) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9135172 4.9135172 4.9135172) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9135172 4.9135172 4.9135172) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9135172 4.9135172 4.9135172) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9135172 4.9135172 4.9135172) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18469832 estimated absolute RMS force accuracy = 1.7933537e-05 estimated relative force accuracy = 1.2454152e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.890529 -12.106609 4510288.4 4510288.4 4510288.4 4.0977223e-09 1.4776086e-08 9.604427e-09 -12.106609 4510288.4 4510288.4 4510288.4 4.0977223e-09 1.4776086e-08 9.604427e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9147416 4.9135172 4.9135172) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9147416 4.9147416 4.9135172) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9147416 4.9147416 4.9147416) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9147416 4.9147416 4.9147416) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9147416 4.9147416 4.9147416) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9147416 4.9147416 4.9147416) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18469579 estimated absolute RMS force accuracy = 1.7931156e-05 estimated relative force accuracy = 1.2452499e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.882961 -12.10573 4502223.1 4502223.1 4502223.1 -1.8863278e-09 -4.3383548e-08 -6.3562527e-08 -12.10573 4502223.1 4502223.1 4502223.1 -1.8863278e-09 -4.3383548e-08 -6.3562527e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.915966 4.9147416 4.9147416) with tilt (0 0 0) triclinic box = (0 0 0) to (4.915966 4.915966 4.9147416) with tilt (0 0 0) triclinic box = (0 0 0) to (4.915966 4.915966 4.915966) with tilt (0 0 0) triclinic box = (0 0 0) to (4.915966 4.915966 4.915966) with tilt (0 0 0) triclinic box = (0 0 0) to (4.915966 4.915966 4.915966) with tilt (0 0 0) triclinic box = (0 0 0) to (4.915966 4.915966 4.915966) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18469326 estimated absolute RMS force accuracy = 1.7928778e-05 estimated relative force accuracy = 1.2450847e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.875402 -12.104824 4494175.9 4494175.9 4494175.9 -1.2657615e-08 -4.5434666e-08 -1.1495218e-08 -12.104824 4494175.9 4494175.9 4494175.9 -1.2657615e-08 -4.5434666e-08 -1.1495218e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75240 ave 75240 max 75240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75240 Ave neighs/atom = 3762 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9171904 4.915966 4.915966) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9171904 4.9171904 4.915966) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9171904 4.9171904 4.9171904) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9171904 4.9171904 4.9171904) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9171904 4.9171904 4.9171904) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9171904 4.9171904 4.9171904) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18469073 estimated absolute RMS force accuracy = 1.7926402e-05 estimated relative force accuracy = 1.2449197e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.867858 -12.103922 4486144.3 4486144.3 4486144.3 -2.8801017e-12 -2.4232508e-08 -1.7482914e-08 -12.103922 4486144.3 4486144.3 4486144.3 -2.8801017e-12 -2.4232508e-08 -1.7482914e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75240 ave 75240 max 75240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75240 Ave neighs/atom = 3762 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9184148 4.9171904 4.9171904) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9184148 4.9184148 4.9171904) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9184148 4.9184148 4.9184148) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9184148 4.9184148 4.9184148) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9184148 4.9184148 4.9184148) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9184148 4.9184148 4.9184148) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846882 estimated absolute RMS force accuracy = 1.7924027e-05 estimated relative force accuracy = 1.2447548e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.860327 -12.10304 4478132.7 4478132.7 4478132.7 -1.6770359e-10 1.7664927e-08 -9.5626251e-10 -12.10304 4478132.7 4478132.7 4478132.7 -1.6770359e-10 1.7664927e-08 -9.5626251e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75240 ave 75240 max 75240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75240 Ave neighs/atom = 3762 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9196392 4.9184148 4.9184148) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9196392 4.9196392 4.9184148) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9196392 4.9196392 4.9196392) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9196392 4.9196392 4.9196392) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9196392 4.9196392 4.9196392) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9196392 4.9196392 4.9196392) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468568 estimated absolute RMS force accuracy = 1.7921655e-05 estimated relative force accuracy = 1.2445901e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.852802 -12.102127 4470135.1 4470135.1 4470135.1 1.4642079e-09 2.3897699e-08 5.7693788e-09 -12.102127 4470135.1 4470135.1 4470135.1 1.4642079e-09 2.3897699e-08 5.7693788e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74424 ave 74424 max 74424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74424 Ave neighs/atom = 3721.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.9208636 4.9196392 4.9196392) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9208636 4.9208636 4.9196392) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9208636 4.9208636 4.9208636) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9208636 4.9208636 4.9208636) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9208636 4.9208636 4.9208636) with tilt (0 0 0) triclinic box = (0 0 0) to (4.9208636 4.9208636 4.9208636) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468315 estimated absolute RMS force accuracy = 1.7919285e-05 estimated relative force accuracy = 1.2444255e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.845283 -12.101214 4462150.8 4462150.8 4462150.8 -1.516573e-08 -1.8471133e-08 -3.9549186e-09 -12.101214 4462150.8 4462150.8 4462150.8 -1.516573e-08 -1.8471133e-08 -3.9549186e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74424 ave 74424 max 74424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74424 Ave neighs/atom = 3721.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (4.922088 4.9208636 4.9208636) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.9208636) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468062 estimated absolute RMS force accuracy = 1.7916917e-05 estimated relative force accuracy = 1.244261e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 14.837778 -12.1003 4454183.2 4454183.2 4454183.2 -3.4090729e-09 -3.7030838e-09 -1.874888e-08 -12.1003 4454183.2 4454183.2 4454183.2 -3.4090729e-09 -3.7030838e-09 -1.874888e-08 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74424 ave 74424 max 74424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74424 Ave neighs/atom = 3721.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4454183.1535172229633 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) triclinic box = (0 0 0) to (4.922088 4.922088 4.922088) with tilt (0 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468062 estimated absolute RMS force accuracy = 1.7916917e-05 estimated relative force accuracy = 1.244261e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -12.1003 4454183.2 4454183.2 4454183.2 -3.4090729e-09 -3.7030838e-09 -1.874888e-08 -12.1003 4454183.2 4454183.2 4454183.2 -3.4090729e-09 -3.7030838e-09 -1.874888e-08 3 0 -12.100302 4454180.9 4454180.9 4454180.9 1.8880808e-09 -2.9057917e-11 2.9563617e-09 -12.100302 4454180.9 4454180.9 4454180.9 1.8880808e-09 -2.9057917e-11 2.9563617e-09 Loop time of 0.120692 on 1 procs for 3 steps with 20 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.1003001845248 -12.1003022175085 -12.1003022175085 Force two-norm initial, final = 574.20433 574.2041 Force max component initial, final = 331.51702 331.51689 Final line search alpha, max atom move = 5.753398e-13 1.9073486e-10 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10592 | 0.10592 | 0.10592 | 0.0 | 87.76 Bond | 1.2485e-05 | 1.2485e-05 | 1.2485e-05 | 0.0 | 0.01 Kspace | 0.00022968 | 0.00022968 | 0.00022968 | 0.0 | 0.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060814 | 0.0060814 | 0.0060814 | 0.0 | 5.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.556e-06 | 8.556e-06 | 8.556e-06 | 0.0 | 0.01 Other | | 0.008438 | | | 6.99 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74424 ave 74424 max 74424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74424 Ave neighs/atom = 3721.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468062 estimated absolute RMS force accuracy = 1.7916916e-05 estimated relative force accuracy = 1.2442609e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3 14.837777 -12.100302 4454180.9 4454180.9 4454180.9 -2.2279391e-09 -5.4351661e-08 -9.0259509e-08 -12.100302 4454180.9 4454180.9 4454180.9 -2.2279391e-09 -5.4351661e-08 -9.0259509e-08 191 0.0016463568 -13.360658 4560652.6 4560652.7 4560652.7 -0.025035511 -0.022210495 0.030022615 -13.360658 4560652.6 4560652.7 4560652.7 -0.025035511 -0.022210495 0.030022615 Loop time of 0.459302 on 1 procs for 188 steps with 20 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.1003022183866 -13.3606584065156 -13.3606583753245 Force two-norm initial, final = 77.377104 0.0099626797 Force max component initial, final = 14.837777 0.0016463568 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 188 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43086 | 0.43086 | 0.43086 | 0.0 | 93.81 Bond | 5.5647e-05 | 5.5647e-05 | 5.5647e-05 | 0.0 | 0.01 Kspace | 0.00098069 | 0.00098069 | 0.00098069 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002038 | | | 0.44 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74424 ave 74424 max 74424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74424 Ave neighs/atom = 3721.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-1.4945915e-07 -1.5021021e-07 -1.5021021e-07) to (4.8974777 4.9220882 4.9220882) with tilt (-1.9736607e-22 1.4521118e-22 -6.6544433e-22) triclinic box = (-1.4945915e-07 -1.4945915e-07 -1.5021021e-07) to (4.8974777 4.8974777 4.9220882) with tilt (-1.9736607e-22 1.4521118e-22 -6.6544433e-22) triclinic box = (-1.4945915e-07 -1.4945915e-07 -1.4945915e-07) to (4.8974777 4.8974777 4.8974777) with tilt (-1.9736607e-22 1.4521118e-22 -6.6544433e-22) triclinic box = (-1.4945915e-07 -1.4945915e-07 -1.4945915e-07) to (4.8974777 4.8974777 4.8974777) with tilt (-1.9637924e-22 1.4521118e-22 -6.6544433e-22) triclinic box = (-1.4945915e-07 -1.4945915e-07 -1.4945915e-07) to (4.8974777 4.8974777 4.8974777) with tilt (-1.9637924e-22 1.4448512e-22 -6.6544433e-22) triclinic box = (-1.4945915e-07 -1.4945915e-07 -1.4945915e-07) to (4.8974777 4.8974777 4.8974777) with tilt (-1.9637924e-22 1.4448512e-22 -6.621171e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18473151 estimated absolute RMS force accuracy = 1.7964912e-05 estimated relative force accuracy = 1.2475941e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0018371481 -13.372295 4728319.3 4728319.4 4728319.4 -0.079895554 0.0070809748 0.017525195 -13.372295 4728319.3 4728319.4 4728319.4 -0.079895554 0.0070809748 0.017525195 Loop time of 5.81e-07 on 1 procs for 0 steps with 20 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75624 ave 75624 max 75624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75624 Ave neighs/atom = 3781.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4949671e-07 -1.4945915e-07 -1.4945915e-07) to (4.8987082 4.8974777 4.8974777) with tilt (-1.9637924e-22 1.4448512e-22 -6.621171e-22) triclinic box = (-1.4949671e-07 -1.4949671e-07 -1.4945915e-07) to (4.8987082 4.8987082 4.8974777) with tilt (-1.9637924e-22 1.4448512e-22 -6.621171e-22) triclinic box = (-1.4949671e-07 -1.4949671e-07 -1.4949671e-07) to (4.8987082 4.8987082 4.8987082) with tilt (-1.9637924e-22 1.4448512e-22 -6.621171e-22) triclinic box = (-1.4949671e-07 -1.4949671e-07 -1.4949671e-07) to (4.8987082 4.8987082 4.8987082) with tilt (-1.9642858e-22 1.4448512e-22 -6.621171e-22) triclinic box = (-1.4949671e-07 -1.4949671e-07 -1.4949671e-07) to (4.8987082 4.8987082 4.8987082) with tilt (-1.9642858e-22 1.4452143e-22 -6.621171e-22) triclinic box = (-1.4949671e-07 -1.4949671e-07 -1.4949671e-07) to (4.8987082 4.8987082 4.8987082) with tilt (-1.9642858e-22 1.4452143e-22 -6.6228346e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18472896 estimated absolute RMS force accuracy = 1.7962492e-05 estimated relative force accuracy = 1.247426e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0018270821 -13.371751 4719774.6 4719774.7 4719774.6 -0.010766503 -0.033249223 0.072436278 -13.371751 4719774.6 4719774.7 4719774.6 -0.010766503 -0.033249223 0.072436278 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75624 ave 75624 max 75624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75624 Ave neighs/atom = 3781.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4953426e-07 -1.4949671e-07 -1.4949671e-07) to (4.8999388 4.8987082 4.8987082) with tilt (-1.9642858e-22 1.4452143e-22 -6.6228346e-22) triclinic box = (-1.4953426e-07 -1.4953426e-07 -1.4949671e-07) to (4.8999388 4.8999388 4.8987082) with tilt (-1.9642858e-22 1.4452143e-22 -6.6228346e-22) triclinic box = (-1.4953426e-07 -1.4953426e-07 -1.4953426e-07) to (4.8999388 4.8999388 4.8999388) with tilt (-1.9642858e-22 1.4452143e-22 -6.6228346e-22) triclinic box = (-1.4953426e-07 -1.4953426e-07 -1.4953426e-07) to (4.8999388 4.8999388 4.8999388) with tilt (-1.9647792e-22 1.4452143e-22 -6.6228346e-22) triclinic box = (-1.4953426e-07 -1.4953426e-07 -1.4953426e-07) to (4.8999388 4.8999388 4.8999388) with tilt (-1.9647792e-22 1.4455773e-22 -6.6228346e-22) triclinic box = (-1.4953426e-07 -1.4953426e-07 -1.4953426e-07) to (4.8999388 4.8999388 4.8999388) with tilt (-1.9647792e-22 1.4455773e-22 -6.6244983e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18472641 estimated absolute RMS force accuracy = 1.7960075e-05 estimated relative force accuracy = 1.2472582e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0018191929 -13.371211 4711249.4 4711249.3 4711249.4 0.058189969 0.080120981 0.011532629 -13.371211 4711249.4 4711249.3 4711249.4 0.058189969 0.080120981 0.011532629 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75576 ave 75576 max 75576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75576 Ave neighs/atom = 3778.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4957181e-07 -1.4953426e-07 -1.4953426e-07) to (4.9011693 4.8999388 4.8999388) with tilt (-1.9647792e-22 1.4455773e-22 -6.6244983e-22) triclinic box = (-1.4957181e-07 -1.4957181e-07 -1.4953426e-07) to (4.9011693 4.9011693 4.8999388) with tilt (-1.9647792e-22 1.4455773e-22 -6.6244983e-22) triclinic box = (-1.4957181e-07 -1.4957181e-07 -1.4957181e-07) to (4.9011693 4.9011693 4.9011693) with tilt (-1.9647792e-22 1.4455773e-22 -6.6244983e-22) triclinic box = (-1.4957181e-07 -1.4957181e-07 -1.4957181e-07) to (4.9011693 4.9011693 4.9011693) with tilt (-1.9652726e-22 1.4455773e-22 -6.6244983e-22) triclinic box = (-1.4957181e-07 -1.4957181e-07 -1.4957181e-07) to (4.9011693 4.9011693 4.9011693) with tilt (-1.9652726e-22 1.4459403e-22 -6.6244983e-22) triclinic box = (-1.4957181e-07 -1.4957181e-07 -1.4957181e-07) to (4.9011693 4.9011693 4.9011693) with tilt (-1.9652726e-22 1.4459403e-22 -6.6261619e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18472386 estimated absolute RMS force accuracy = 1.7957659e-05 estimated relative force accuracy = 1.2470904e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0018078273 -13.370662 4702741.3 4702741.2 4702741.2 -0.039076473 0.031862426 0.037656892 -13.370662 4702741.3 4702741.2 4702741.2 -0.039076473 0.031862426 0.037656892 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75576 ave 75576 max 75576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75576 Ave neighs/atom = 3778.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4960936e-07 -1.4957181e-07 -1.4957181e-07) to (4.9023998 4.9011693 4.9011693) with tilt (-1.9652726e-22 1.4459403e-22 -6.6261619e-22) triclinic box = (-1.4960936e-07 -1.4960936e-07 -1.4957181e-07) to (4.9023998 4.9023998 4.9011693) with tilt (-1.9652726e-22 1.4459403e-22 -6.6261619e-22) triclinic box = (-1.4960936e-07 -1.4960936e-07 -1.4960936e-07) to (4.9023998 4.9023998 4.9023998) with tilt (-1.9652726e-22 1.4459403e-22 -6.6261619e-22) triclinic box = (-1.4960936e-07 -1.4960936e-07 -1.4960936e-07) to (4.9023998 4.9023998 4.9023998) with tilt (-1.965766e-22 1.4459403e-22 -6.6261619e-22) triclinic box = (-1.4960936e-07 -1.4960936e-07 -1.4960936e-07) to (4.9023998 4.9023998 4.9023998) with tilt (-1.965766e-22 1.4463034e-22 -6.6261619e-22) triclinic box = (-1.4960936e-07 -1.4960936e-07 -1.4960936e-07) to (4.9023998 4.9023998 4.9023998) with tilt (-1.965766e-22 1.4463034e-22 -6.6278255e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18472131 estimated absolute RMS force accuracy = 1.7955246e-05 estimated relative force accuracy = 1.2469228e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017975022 -13.370096 4694248.7 4694248.7 4694248.6 -0.12231189 -0.030889683 1.1846099e-05 -13.370096 4694248.7 4694248.7 4694248.6 -0.12231189 -0.030889683 1.1846099e-05 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75480 ave 75480 max 75480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75480 Ave neighs/atom = 3774 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4964692e-07 -1.4960936e-07 -1.4960936e-07) to (4.9036303 4.9023998 4.9023998) with tilt (-1.965766e-22 1.4463034e-22 -6.6278255e-22) triclinic box = (-1.4964692e-07 -1.4964692e-07 -1.4960936e-07) to (4.9036303 4.9036303 4.9023998) with tilt (-1.965766e-22 1.4463034e-22 -6.6278255e-22) triclinic box = (-1.4964692e-07 -1.4964692e-07 -1.4964692e-07) to (4.9036303 4.9036303 4.9036303) with tilt (-1.965766e-22 1.4463034e-22 -6.6278255e-22) triclinic box = (-1.4964692e-07 -1.4964692e-07 -1.4964692e-07) to (4.9036303 4.9036303 4.9036303) with tilt (-1.9662594e-22 1.4463034e-22 -6.6278255e-22) triclinic box = (-1.4964692e-07 -1.4964692e-07 -1.4964692e-07) to (4.9036303 4.9036303 4.9036303) with tilt (-1.9662594e-22 1.4466664e-22 -6.6278255e-22) triclinic box = (-1.4964692e-07 -1.4964692e-07 -1.4964692e-07) to (4.9036303 4.9036303 4.9036303) with tilt (-1.9662594e-22 1.4466664e-22 -6.6294891e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18471876 estimated absolute RMS force accuracy = 1.7952835e-05 estimated relative force accuracy = 1.2467554e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017907115 -13.369523 4685773.7 4685773.7 4685773.7 -0.040487249 -0.10070414 -0.032762939 -13.369523 4685773.7 4685773.7 4685773.7 -0.040487249 -0.10070414 -0.032762939 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75480 ave 75480 max 75480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75480 Ave neighs/atom = 3774 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4968447e-07 -1.4964692e-07 -1.4964692e-07) to (4.9048608 4.9036303 4.9036303) with tilt (-1.9662594e-22 1.4466664e-22 -6.6294891e-22) triclinic box = (-1.4968447e-07 -1.4968447e-07 -1.4964692e-07) to (4.9048608 4.9048608 4.9036303) with tilt (-1.9662594e-22 1.4466664e-22 -6.6294891e-22) triclinic box = (-1.4968447e-07 -1.4968447e-07 -1.4968447e-07) to (4.9048608 4.9048608 4.9048608) with tilt (-1.9662594e-22 1.4466664e-22 -6.6294891e-22) triclinic box = (-1.4968447e-07 -1.4968447e-07 -1.4968447e-07) to (4.9048608 4.9048608 4.9048608) with tilt (-1.9667529e-22 1.4466664e-22 -6.6294891e-22) triclinic box = (-1.4968447e-07 -1.4968447e-07 -1.4968447e-07) to (4.9048608 4.9048608 4.9048608) with tilt (-1.9667529e-22 1.4470294e-22 -6.6294891e-22) triclinic box = (-1.4968447e-07 -1.4968447e-07 -1.4968447e-07) to (4.9048608 4.9048608 4.9048608) with tilt (-1.9667529e-22 1.4470294e-22 -6.6311527e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18471622 estimated absolute RMS force accuracy = 1.7950425e-05 estimated relative force accuracy = 1.2465881e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017803928 -13.368972 4677315.1 4677315 4677315.2 -0.010168187 -0.032489996 0.025094828 -13.368972 4677315.1 4677315 4677315.2 -0.010168187 -0.032489996 0.025094828 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75408 ave 75408 max 75408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75408 Ave neighs/atom = 3770.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4972202e-07 -1.4968447e-07 -1.4968447e-07) to (4.9060914 4.9048608 4.9048608) with tilt (-1.9667529e-22 1.4470294e-22 -6.6311527e-22) triclinic box = (-1.4972202e-07 -1.4972202e-07 -1.4968447e-07) to (4.9060914 4.9060914 4.9048608) with tilt (-1.9667529e-22 1.4470294e-22 -6.6311527e-22) triclinic box = (-1.4972202e-07 -1.4972202e-07 -1.4972202e-07) to (4.9060914 4.9060914 4.9060914) with tilt (-1.9667529e-22 1.4470294e-22 -6.6311527e-22) triclinic box = (-1.4972202e-07 -1.4972202e-07 -1.4972202e-07) to (4.9060914 4.9060914 4.9060914) with tilt (-1.9672463e-22 1.4470294e-22 -6.6311527e-22) triclinic box = (-1.4972202e-07 -1.4972202e-07 -1.4972202e-07) to (4.9060914 4.9060914 4.9060914) with tilt (-1.9672463e-22 1.4473924e-22 -6.6311527e-22) triclinic box = (-1.4972202e-07 -1.4972202e-07 -1.4972202e-07) to (4.9060914 4.9060914 4.9060914) with tilt (-1.9672463e-22 1.4473924e-22 -6.6328163e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18471367 estimated absolute RMS force accuracy = 1.7948018e-05 estimated relative force accuracy = 1.2464209e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.001770449 -13.368414 4668871.4 4668871.4 4668871.5 0.0081446544 -0.0075460451 0.061231059 -13.368414 4668871.4 4668871.4 4668871.5 0.0081446544 -0.0075460451 0.061231059 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4975957e-07 -1.4972202e-07 -1.4972202e-07) to (4.9073219 4.9060914 4.9060914) with tilt (-1.9672463e-22 1.4473924e-22 -6.6328163e-22) triclinic box = (-1.4975957e-07 -1.4975957e-07 -1.4972202e-07) to (4.9073219 4.9073219 4.9060914) with tilt (-1.9672463e-22 1.4473924e-22 -6.6328163e-22) triclinic box = (-1.4975957e-07 -1.4975957e-07 -1.4975957e-07) to (4.9073219 4.9073219 4.9073219) with tilt (-1.9672463e-22 1.4473924e-22 -6.6328163e-22) triclinic box = (-1.4975957e-07 -1.4975957e-07 -1.4975957e-07) to (4.9073219 4.9073219 4.9073219) with tilt (-1.9677397e-22 1.4473924e-22 -6.6328163e-22) triclinic box = (-1.4975957e-07 -1.4975957e-07 -1.4975957e-07) to (4.9073219 4.9073219 4.9073219) with tilt (-1.9677397e-22 1.4477555e-22 -6.6328163e-22) triclinic box = (-1.4975957e-07 -1.4975957e-07 -1.4975957e-07) to (4.9073219 4.9073219 4.9073219) with tilt (-1.9677397e-22 1.4477555e-22 -6.6344799e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18471112 estimated absolute RMS force accuracy = 1.7945613e-05 estimated relative force accuracy = 1.2462539e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017627673 -13.367817 4660452.9 4660453 4660452.9 0.048762961 -0.032184381 0.035797224 -13.367817 4660452.9 4660453 4660452.9 0.048762961 -0.032184381 0.035797224 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4979713e-07 -1.4975957e-07 -1.4975957e-07) to (4.9085524 4.9073219 4.9073219) with tilt (-1.9677397e-22 1.4477555e-22 -6.6344799e-22) triclinic box = (-1.4979713e-07 -1.4979713e-07 -1.4975957e-07) to (4.9085524 4.9085524 4.9073219) with tilt (-1.9677397e-22 1.4477555e-22 -6.6344799e-22) triclinic box = (-1.4979713e-07 -1.4979713e-07 -1.4979713e-07) to (4.9085524 4.9085524 4.9085524) with tilt (-1.9677397e-22 1.4477555e-22 -6.6344799e-22) triclinic box = (-1.4979713e-07 -1.4979713e-07 -1.4979713e-07) to (4.9085524 4.9085524 4.9085524) with tilt (-1.9682331e-22 1.4477555e-22 -6.6344799e-22) triclinic box = (-1.4979713e-07 -1.4979713e-07 -1.4979713e-07) to (4.9085524 4.9085524 4.9085524) with tilt (-1.9682331e-22 1.4481185e-22 -6.6344799e-22) triclinic box = (-1.4979713e-07 -1.4979713e-07 -1.4979713e-07) to (4.9085524 4.9085524 4.9085524) with tilt (-1.9682331e-22 1.4481185e-22 -6.6361435e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18470858 estimated absolute RMS force accuracy = 1.794321e-05 estimated relative force accuracy = 1.246087e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017518333 -13.367258 4652043.3 4652043.3 4652043.3 0.0043149213 0.00269621 0.024369444 -13.367258 4652043.3 4652043.3 4652043.3 0.0043149213 0.00269621 0.024369444 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4983468e-07 -1.4979713e-07 -1.4979713e-07) to (4.9097829 4.9085524 4.9085524) with tilt (-1.9682331e-22 1.4481185e-22 -6.6361435e-22) triclinic box = (-1.4983468e-07 -1.4983468e-07 -1.4979713e-07) to (4.9097829 4.9097829 4.9085524) with tilt (-1.9682331e-22 1.4481185e-22 -6.6361435e-22) triclinic box = (-1.4983468e-07 -1.4983468e-07 -1.4983468e-07) to (4.9097829 4.9097829 4.9097829) with tilt (-1.9682331e-22 1.4481185e-22 -6.6361435e-22) triclinic box = (-1.4983468e-07 -1.4983468e-07 -1.4983468e-07) to (4.9097829 4.9097829 4.9097829) with tilt (-1.9687265e-22 1.4481185e-22 -6.6361435e-22) triclinic box = (-1.4983468e-07 -1.4983468e-07 -1.4983468e-07) to (4.9097829 4.9097829 4.9097829) with tilt (-1.9687265e-22 1.4484815e-22 -6.6361435e-22) triclinic box = (-1.4983468e-07 -1.4983468e-07 -1.4983468e-07) to (4.9097829 4.9097829 4.9097829) with tilt (-1.9687265e-22 1.4484815e-22 -6.6378071e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18470603 estimated absolute RMS force accuracy = 1.794081e-05 estimated relative force accuracy = 1.2459203e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017434999 -13.366675 4643653.8 4643653.8 4643653.8 -0.011940835 -0.055442705 0.046446433 -13.366675 4643653.8 4643653.8 4643653.8 -0.011940835 -0.055442705 0.046446433 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4987223e-07 -1.4983468e-07 -1.4983468e-07) to (4.9110135 4.9097829 4.9097829) with tilt (-1.9687265e-22 1.4484815e-22 -6.6378071e-22) triclinic box = (-1.4987223e-07 -1.4987223e-07 -1.4983468e-07) to (4.9110135 4.9110135 4.9097829) with tilt (-1.9687265e-22 1.4484815e-22 -6.6378071e-22) triclinic box = (-1.4987223e-07 -1.4987223e-07 -1.4987223e-07) to (4.9110135 4.9110135 4.9110135) with tilt (-1.9687265e-22 1.4484815e-22 -6.6378071e-22) triclinic box = (-1.4987223e-07 -1.4987223e-07 -1.4987223e-07) to (4.9110135 4.9110135 4.9110135) with tilt (-1.9692199e-22 1.4484815e-22 -6.6378071e-22) triclinic box = (-1.4987223e-07 -1.4987223e-07 -1.4987223e-07) to (4.9110135 4.9110135 4.9110135) with tilt (-1.9692199e-22 1.4488445e-22 -6.6378071e-22) triclinic box = (-1.4987223e-07 -1.4987223e-07 -1.4987223e-07) to (4.9110135 4.9110135 4.9110135) with tilt (-1.9692199e-22 1.4488445e-22 -6.6394708e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18470349 estimated absolute RMS force accuracy = 1.7938411e-05 estimated relative force accuracy = 1.2457537e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017329347 -13.366087 4635276.3 4635276.3 4635276.3 0.0059367016 -0.045874874 0.08247227 -13.366087 4635276.3 4635276.3 4635276.3 0.0059367016 -0.045874874 0.08247227 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4990978e-07 -1.4987223e-07 -1.4987223e-07) to (4.912244 4.9110135 4.9110135) with tilt (-1.9692199e-22 1.4488445e-22 -6.6394708e-22) triclinic box = (-1.4990978e-07 -1.4990978e-07 -1.4987223e-07) to (4.912244 4.912244 4.9110135) with tilt (-1.9692199e-22 1.4488445e-22 -6.6394708e-22) triclinic box = (-1.4990978e-07 -1.4990978e-07 -1.4990978e-07) to (4.912244 4.912244 4.912244) with tilt (-1.9692199e-22 1.4488445e-22 -6.6394708e-22) triclinic box = (-1.4990978e-07 -1.4990978e-07 -1.4990978e-07) to (4.912244 4.912244 4.912244) with tilt (-1.9697133e-22 1.4488445e-22 -6.6394708e-22) triclinic box = (-1.4990978e-07 -1.4990978e-07 -1.4990978e-07) to (4.912244 4.912244 4.912244) with tilt (-1.9697133e-22 1.4492076e-22 -6.6394708e-22) triclinic box = (-1.4990978e-07 -1.4990978e-07 -1.4990978e-07) to (4.912244 4.912244 4.912244) with tilt (-1.9697133e-22 1.4492076e-22 -6.6411344e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18470095 estimated absolute RMS force accuracy = 1.7936014e-05 estimated relative force accuracy = 1.2455873e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017240656 -13.365501 4626917.8 4626917.7 4626917.9 0.013588892 0.029970737 0.063559161 -13.365501 4626917.8 4626917.7 4626917.9 0.013588892 0.029970737 0.063559161 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4994734e-07 -1.4990978e-07 -1.4990978e-07) to (4.9134745 4.912244 4.912244) with tilt (-1.9697133e-22 1.4492076e-22 -6.6411344e-22) triclinic box = (-1.4994734e-07 -1.4994734e-07 -1.4990978e-07) to (4.9134745 4.9134745 4.912244) with tilt (-1.9697133e-22 1.4492076e-22 -6.6411344e-22) triclinic box = (-1.4994734e-07 -1.4994734e-07 -1.4994734e-07) to (4.9134745 4.9134745 4.9134745) with tilt (-1.9697133e-22 1.4492076e-22 -6.6411344e-22) triclinic box = (-1.4994734e-07 -1.4994734e-07 -1.4994734e-07) to (4.9134745 4.9134745 4.9134745) with tilt (-1.9702068e-22 1.4492076e-22 -6.6411344e-22) triclinic box = (-1.4994734e-07 -1.4994734e-07 -1.4994734e-07) to (4.9134745 4.9134745 4.9134745) with tilt (-1.9702068e-22 1.4495706e-22 -6.6411344e-22) triclinic box = (-1.4994734e-07 -1.4994734e-07 -1.4994734e-07) to (4.9134745 4.9134745 4.9134745) with tilt (-1.9702068e-22 1.4495706e-22 -6.642798e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846984 estimated absolute RMS force accuracy = 1.793362e-05 estimated relative force accuracy = 1.245421e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017134177 -13.364904 4618577 4618576.9 4618576.9 0.055441131 -0.022005246 0.058542505 -13.364904 4618577 4618576.9 4618576.9 0.055441131 -0.022005246 0.058542505 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4998489e-07 -1.4994734e-07 -1.4994734e-07) to (4.914705 4.9134745 4.9134745) with tilt (-1.9702068e-22 1.4495706e-22 -6.642798e-22) triclinic box = (-1.4998489e-07 -1.4998489e-07 -1.4994734e-07) to (4.914705 4.914705 4.9134745) with tilt (-1.9702068e-22 1.4495706e-22 -6.642798e-22) triclinic box = (-1.4998489e-07 -1.4998489e-07 -1.4998489e-07) to (4.914705 4.914705 4.914705) with tilt (-1.9702068e-22 1.4495706e-22 -6.642798e-22) triclinic box = (-1.4998489e-07 -1.4998489e-07 -1.4998489e-07) to (4.914705 4.914705 4.914705) with tilt (-1.9707002e-22 1.4495706e-22 -6.642798e-22) triclinic box = (-1.4998489e-07 -1.4998489e-07 -1.4998489e-07) to (4.914705 4.914705 4.914705) with tilt (-1.9707002e-22 1.4499336e-22 -6.642798e-22) triclinic box = (-1.4998489e-07 -1.4998489e-07 -1.4998489e-07) to (4.914705 4.914705 4.914705) with tilt (-1.9707002e-22 1.4499336e-22 -6.6444616e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18469586 estimated absolute RMS force accuracy = 1.7931227e-05 estimated relative force accuracy = 1.2452548e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017030115 -13.364321 4610250.2 4610250.2 4610250.2 0.037804827 -0.011859757 0.031393202 -13.364321 4610250.2 4610250.2 4610250.2 0.037804827 -0.011859757 0.031393202 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75336 ave 75336 max 75336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75336 Ave neighs/atom = 3766.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5002244e-07 -1.4998489e-07 -1.4998489e-07) to (4.9159355 4.914705 4.914705) with tilt (-1.9707002e-22 1.4499336e-22 -6.6444616e-22) triclinic box = (-1.5002244e-07 -1.5002244e-07 -1.4998489e-07) to (4.9159355 4.9159355 4.914705) with tilt (-1.9707002e-22 1.4499336e-22 -6.6444616e-22) triclinic box = (-1.5002244e-07 -1.5002244e-07 -1.5002244e-07) to (4.9159355 4.9159355 4.9159355) with tilt (-1.9707002e-22 1.4499336e-22 -6.6444616e-22) triclinic box = (-1.5002244e-07 -1.5002244e-07 -1.5002244e-07) to (4.9159355 4.9159355 4.9159355) with tilt (-1.9711936e-22 1.4499336e-22 -6.6444616e-22) triclinic box = (-1.5002244e-07 -1.5002244e-07 -1.5002244e-07) to (4.9159355 4.9159355 4.9159355) with tilt (-1.9711936e-22 1.4502967e-22 -6.6444616e-22) triclinic box = (-1.5002244e-07 -1.5002244e-07 -1.5002244e-07) to (4.9159355 4.9159355 4.9159355) with tilt (-1.9711936e-22 1.4502967e-22 -6.6461252e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18469332 estimated absolute RMS force accuracy = 1.7928837e-05 estimated relative force accuracy = 1.2450888e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016935809 -13.363727 4601942 4601942 4601942 -0.035861621 -0.010616272 0.063092798 -13.363727 4601942 4601942 4601942 -0.035861621 -0.010616272 0.063092798 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75240 ave 75240 max 75240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75240 Ave neighs/atom = 3762 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5005999e-07 -1.5002244e-07 -1.5002244e-07) to (4.9171661 4.9159355 4.9159355) with tilt (-1.9711936e-22 1.4502967e-22 -6.6461252e-22) triclinic box = (-1.5005999e-07 -1.5005999e-07 -1.5002244e-07) to (4.9171661 4.9171661 4.9159355) with tilt (-1.9711936e-22 1.4502967e-22 -6.6461252e-22) triclinic box = (-1.5005999e-07 -1.5005999e-07 -1.5005999e-07) to (4.9171661 4.9171661 4.9171661) with tilt (-1.9711936e-22 1.4502967e-22 -6.6461252e-22) triclinic box = (-1.5005999e-07 -1.5005999e-07 -1.5005999e-07) to (4.9171661 4.9171661 4.9171661) with tilt (-1.971687e-22 1.4502967e-22 -6.6461252e-22) triclinic box = (-1.5005999e-07 -1.5005999e-07 -1.5005999e-07) to (4.9171661 4.9171661 4.9171661) with tilt (-1.971687e-22 1.4506597e-22 -6.6461252e-22) triclinic box = (-1.5005999e-07 -1.5005999e-07 -1.5005999e-07) to (4.9171661 4.9171661 4.9171661) with tilt (-1.971687e-22 1.4506597e-22 -6.6477888e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18469078 estimated absolute RMS force accuracy = 1.7926449e-05 estimated relative force accuracy = 1.244923e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016842446 -13.36311 4593652.5 4593652.5 4593652.3 -0.029471906 0.025258456 0.025798083 -13.36311 4593652.5 4593652.5 4593652.3 -0.029471906 0.025258456 0.025798083 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75144 ave 75144 max 75144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75144 Ave neighs/atom = 3757.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5009755e-07 -1.5005999e-07 -1.5005999e-07) to (4.9183966 4.9171661 4.9171661) with tilt (-1.971687e-22 1.4506597e-22 -6.6477888e-22) triclinic box = (-1.5009755e-07 -1.5009755e-07 -1.5005999e-07) to (4.9183966 4.9183966 4.9171661) with tilt (-1.971687e-22 1.4506597e-22 -6.6477888e-22) triclinic box = (-1.5009755e-07 -1.5009755e-07 -1.5009755e-07) to (4.9183966 4.9183966 4.9183966) with tilt (-1.971687e-22 1.4506597e-22 -6.6477888e-22) triclinic box = (-1.5009755e-07 -1.5009755e-07 -1.5009755e-07) to (4.9183966 4.9183966 4.9183966) with tilt (-1.9721804e-22 1.4506597e-22 -6.6477888e-22) triclinic box = (-1.5009755e-07 -1.5009755e-07 -1.5009755e-07) to (4.9183966 4.9183966 4.9183966) with tilt (-1.9721804e-22 1.4510227e-22 -6.6477888e-22) triclinic box = (-1.5009755e-07 -1.5009755e-07 -1.5009755e-07) to (4.9183966 4.9183966 4.9183966) with tilt (-1.9721804e-22 1.4510227e-22 -6.6494524e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468824 estimated absolute RMS force accuracy = 1.7924062e-05 estimated relative force accuracy = 1.2447572e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.47 | 17.47 | 17.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016752 -13.362505 4585378.3 4585378.2 4585378.2 0.019778044 -0.041410201 -0.010366745 -13.362505 4585378.3 4585378.2 4585378.2 0.019778044 -0.041410201 -0.010366745 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75144 ave 75144 max 75144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75144 Ave neighs/atom = 3757.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.501351e-07 -1.5009755e-07 -1.5009755e-07) to (4.9196271 4.9183966 4.9183966) with tilt (-1.9721804e-22 1.4510227e-22 -6.6494524e-22) triclinic box = (-1.501351e-07 -1.501351e-07 -1.5009755e-07) to (4.9196271 4.9196271 4.9183966) with tilt (-1.9721804e-22 1.4510227e-22 -6.6494524e-22) triclinic box = (-1.501351e-07 -1.501351e-07 -1.501351e-07) to (4.9196271 4.9196271 4.9196271) with tilt (-1.9721804e-22 1.4510227e-22 -6.6494524e-22) triclinic box = (-1.501351e-07 -1.501351e-07 -1.501351e-07) to (4.9196271 4.9196271 4.9196271) with tilt (-1.9726738e-22 1.4510227e-22 -6.6494524e-22) triclinic box = (-1.501351e-07 -1.501351e-07 -1.501351e-07) to (4.9196271 4.9196271 4.9196271) with tilt (-1.9726738e-22 1.4513857e-22 -6.6494524e-22) triclinic box = (-1.501351e-07 -1.501351e-07 -1.501351e-07) to (4.9196271 4.9196271 4.9196271) with tilt (-1.9726738e-22 1.4513857e-22 -6.651116e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846857 estimated absolute RMS force accuracy = 1.7921678e-05 estimated relative force accuracy = 1.2445917e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016640092 -13.361899 4577120.5 4577120.5 4577120.5 0.039528563 0.076846762 0.094675108 -13.361899 4577120.5 4577120.5 4577120.5 0.039528563 0.076846762 0.094675108 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74712 ave 74712 max 74712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74712 Ave neighs/atom = 3735.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5017265e-07 -1.501351e-07 -1.501351e-07) to (4.9208576 4.9196271 4.9196271) with tilt (-1.9726738e-22 1.4513857e-22 -6.651116e-22) triclinic box = (-1.5017265e-07 -1.5017265e-07 -1.501351e-07) to (4.9208576 4.9208576 4.9196271) with tilt (-1.9726738e-22 1.4513857e-22 -6.651116e-22) triclinic box = (-1.5017265e-07 -1.5017265e-07 -1.5017265e-07) to (4.9208576 4.9208576 4.9208576) with tilt (-1.9726738e-22 1.4513857e-22 -6.651116e-22) triclinic box = (-1.5017265e-07 -1.5017265e-07 -1.5017265e-07) to (4.9208576 4.9208576 4.9208576) with tilt (-1.9731673e-22 1.4513857e-22 -6.651116e-22) triclinic box = (-1.5017265e-07 -1.5017265e-07 -1.5017265e-07) to (4.9208576 4.9208576 4.9208576) with tilt (-1.9731673e-22 1.4517488e-22 -6.651116e-22) triclinic box = (-1.5017265e-07 -1.5017265e-07 -1.5017265e-07) to (4.9208576 4.9208576 4.9208576) with tilt (-1.9731673e-22 1.4517488e-22 -6.6527796e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468316 estimated absolute RMS force accuracy = 1.7919296e-05 estimated relative force accuracy = 1.2444262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016553894 -13.361298 4568876.6 4568876.6 4568876.5 0.094144915 0.015202325 -0.060811347 -13.361298 4568876.6 4568876.6 4568876.5 0.094144915 0.015202325 -0.060811347 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74712 ave 74712 max 74712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74712 Ave neighs/atom = 3735.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5021021e-07 -1.5017265e-07 -1.5017265e-07) to (4.9220882 4.9208576 4.9208576) with tilt (-1.9731673e-22 1.4517488e-22 -6.6527796e-22) triclinic box = (-1.5021021e-07 -1.5021021e-07 -1.5017265e-07) to (4.9220882 4.9220882 4.9208576) with tilt (-1.9731673e-22 1.4517488e-22 -6.6527796e-22) triclinic box = (-1.5021021e-07 -1.5021021e-07 -1.5021021e-07) to (4.9220882 4.9220882 4.9220882) with tilt (-1.9731673e-22 1.4517488e-22 -6.6527796e-22) triclinic box = (-1.5021021e-07 -1.5021021e-07 -1.5021021e-07) to (4.9220882 4.9220882 4.9220882) with tilt (-1.9736607e-22 1.4517488e-22 -6.6527796e-22) triclinic box = (-1.5021021e-07 -1.5021021e-07 -1.5021021e-07) to (4.9220882 4.9220882 4.9220882) with tilt (-1.9736607e-22 1.4521118e-22 -6.6527796e-22) triclinic box = (-1.5021021e-07 -1.5021021e-07 -1.5021021e-07) to (4.9220882 4.9220882 4.9220882) with tilt (-1.9736607e-22 1.4521118e-22 -6.6544433e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468062 estimated absolute RMS force accuracy = 1.7916916e-05 estimated relative force accuracy = 1.2442609e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016463568 -13.360658 4560652.6 4560652.7 4560652.7 -0.025034903 -0.022210307 0.030021994 -13.360658 4560652.6 4560652.7 4560652.7 -0.025034903 -0.022210307 0.030021994 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74592 ave 74592 max 74592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74592 Ave neighs/atom = 3729.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5024776e-07 -1.5021021e-07 -1.5021021e-07) to (4.9233187 4.9220882 4.9220882) with tilt (-1.9736607e-22 1.4521118e-22 -6.6544433e-22) triclinic box = (-1.5024776e-07 -1.5024776e-07 -1.5021021e-07) to (4.9233187 4.9233187 4.9220882) with tilt (-1.9736607e-22 1.4521118e-22 -6.6544433e-22) triclinic box = (-1.5024776e-07 -1.5024776e-07 -1.5024776e-07) to (4.9233187 4.9233187 4.9233187) with tilt (-1.9736607e-22 1.4521118e-22 -6.6544433e-22) triclinic box = (-1.5024776e-07 -1.5024776e-07 -1.5024776e-07) to (4.9233187 4.9233187 4.9233187) with tilt (-1.9741541e-22 1.4521118e-22 -6.6544433e-22) triclinic box = (-1.5024776e-07 -1.5024776e-07 -1.5024776e-07) to (4.9233187 4.9233187 4.9233187) with tilt (-1.9741541e-22 1.4524748e-22 -6.6544433e-22) triclinic box = (-1.5024776e-07 -1.5024776e-07 -1.5024776e-07) to (4.9233187 4.9233187 4.9233187) with tilt (-1.9741541e-22 1.4524748e-22 -6.6561069e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18467808 estimated absolute RMS force accuracy = 1.7914538e-05 estimated relative force accuracy = 1.2440958e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016360944 -13.360043 4552445.1 4552445 4552445.1 0.043206325 0.053541303 0.060208039 -13.360043 4552445.1 4552445 4552445.1 0.043206325 0.053541303 0.060208039 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5028531e-07 -1.5024776e-07 -1.5024776e-07) to (4.9245492 4.9233187 4.9233187) with tilt (-1.9741541e-22 1.4524748e-22 -6.6561069e-22) triclinic box = (-1.5028531e-07 -1.5028531e-07 -1.5024776e-07) to (4.9245492 4.9245492 4.9233187) with tilt (-1.9741541e-22 1.4524748e-22 -6.6561069e-22) triclinic box = (-1.5028531e-07 -1.5028531e-07 -1.5028531e-07) to (4.9245492 4.9245492 4.9245492) with tilt (-1.9741541e-22 1.4524748e-22 -6.6561069e-22) triclinic box = (-1.5028531e-07 -1.5028531e-07 -1.5028531e-07) to (4.9245492 4.9245492 4.9245492) with tilt (-1.9746475e-22 1.4524748e-22 -6.6561069e-22) triclinic box = (-1.5028531e-07 -1.5028531e-07 -1.5028531e-07) to (4.9245492 4.9245492 4.9245492) with tilt (-1.9746475e-22 1.4528379e-22 -6.6561069e-22) triclinic box = (-1.5028531e-07 -1.5028531e-07 -1.5028531e-07) to (4.9245492 4.9245492 4.9245492) with tilt (-1.9746475e-22 1.4528379e-22 -6.6577705e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18467555 estimated absolute RMS force accuracy = 1.7912162e-05 estimated relative force accuracy = 1.2439308e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.001625334 -13.359457 4544232.7 4544232.7 4544232.5 0.045358753 -0.086392817 0.04501686 -13.359457 4544232.7 4544232.7 4544232.5 0.045358753 -0.086392817 0.04501686 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5032286e-07 -1.5028531e-07 -1.5028531e-07) to (4.9257797 4.9245492 4.9245492) with tilt (-1.9746475e-22 1.4528379e-22 -6.6577705e-22) triclinic box = (-1.5032286e-07 -1.5032286e-07 -1.5028531e-07) to (4.9257797 4.9257797 4.9245492) with tilt (-1.9746475e-22 1.4528379e-22 -6.6577705e-22) triclinic box = (-1.5032286e-07 -1.5032286e-07 -1.5032286e-07) to (4.9257797 4.9257797 4.9257797) with tilt (-1.9746475e-22 1.4528379e-22 -6.6577705e-22) triclinic box = (-1.5032286e-07 -1.5032286e-07 -1.5032286e-07) to (4.9257797 4.9257797 4.9257797) with tilt (-1.9751409e-22 1.4528379e-22 -6.6577705e-22) triclinic box = (-1.5032286e-07 -1.5032286e-07 -1.5032286e-07) to (4.9257797 4.9257797 4.9257797) with tilt (-1.9751409e-22 1.4532009e-22 -6.6577705e-22) triclinic box = (-1.5032286e-07 -1.5032286e-07 -1.5032286e-07) to (4.9257797 4.9257797 4.9257797) with tilt (-1.9751409e-22 1.4532009e-22 -6.6594341e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18467301 estimated absolute RMS force accuracy = 1.7909788e-05 estimated relative force accuracy = 1.2437659e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.001618165 -13.358793 4536061.5 4536061.7 4536061.4 -0.030826838 -0.022074325 0.057268982 -13.358793 4536061.5 4536061.7 4536061.4 -0.030826838 -0.022074325 0.057268982 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5036042e-07 -1.5032286e-07 -1.5032286e-07) to (4.9270102 4.9257797 4.9257797) with tilt (-1.9751409e-22 1.4532009e-22 -6.6594341e-22) triclinic box = (-1.5036042e-07 -1.5036042e-07 -1.5032286e-07) to (4.9270102 4.9270102 4.9257797) with tilt (-1.9751409e-22 1.4532009e-22 -6.6594341e-22) triclinic box = (-1.5036042e-07 -1.5036042e-07 -1.5036042e-07) to (4.9270102 4.9270102 4.9270102) with tilt (-1.9751409e-22 1.4532009e-22 -6.6594341e-22) triclinic box = (-1.5036042e-07 -1.5036042e-07 -1.5036042e-07) to (4.9270102 4.9270102 4.9270102) with tilt (-1.9756343e-22 1.4532009e-22 -6.6594341e-22) triclinic box = (-1.5036042e-07 -1.5036042e-07 -1.5036042e-07) to (4.9270102 4.9270102 4.9270102) with tilt (-1.9756343e-22 1.4535639e-22 -6.6594341e-22) triclinic box = (-1.5036042e-07 -1.5036042e-07 -1.5036042e-07) to (4.9270102 4.9270102 4.9270102) with tilt (-1.9756343e-22 1.4535639e-22 -6.6610977e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18467047 estimated absolute RMS force accuracy = 1.7907416e-05 estimated relative force accuracy = 1.2436012e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016086262 -13.358158 4527905.3 4527905.3 4527905.1 -0.025619739 -0.039107063 0.0073908552 -13.358158 4527905.3 4527905.3 4527905.1 -0.025619739 -0.039107063 0.0073908552 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5039797e-07 -1.5036042e-07 -1.5036042e-07) to (4.9282408 4.9270102 4.9270102) with tilt (-1.9756343e-22 1.4535639e-22 -6.6610977e-22) triclinic box = (-1.5039797e-07 -1.5039797e-07 -1.5036042e-07) to (4.9282408 4.9282408 4.9270102) with tilt (-1.9756343e-22 1.4535639e-22 -6.6610977e-22) triclinic box = (-1.5039797e-07 -1.5039797e-07 -1.5039797e-07) to (4.9282408 4.9282408 4.9282408) with tilt (-1.9756343e-22 1.4535639e-22 -6.6610977e-22) triclinic box = (-1.5039797e-07 -1.5039797e-07 -1.5039797e-07) to (4.9282408 4.9282408 4.9282408) with tilt (-1.9761277e-22 1.4535639e-22 -6.6610977e-22) triclinic box = (-1.5039797e-07 -1.5039797e-07 -1.5039797e-07) to (4.9282408 4.9282408 4.9282408) with tilt (-1.9761277e-22 1.4539269e-22 -6.6610977e-22) triclinic box = (-1.5039797e-07 -1.5039797e-07 -1.5039797e-07) to (4.9282408 4.9282408 4.9282408) with tilt (-1.9761277e-22 1.4539269e-22 -6.6627613e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18466794 estimated absolute RMS force accuracy = 1.7905047e-05 estimated relative force accuracy = 1.2434367e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0015981882 -13.357543 4519757.3 4519757.3 4519757.5 -0.03410356 0.00040933381 0.073153558 -13.357543 4519757.3 4519757.3 4519757.5 -0.03410356 0.00040933381 0.073153558 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5043552e-07 -1.5039797e-07 -1.5039797e-07) to (4.9294713 4.9282408 4.9282408) with tilt (-1.9761277e-22 1.4539269e-22 -6.6627613e-22) triclinic box = (-1.5043552e-07 -1.5043552e-07 -1.5039797e-07) to (4.9294713 4.9294713 4.9282408) with tilt (-1.9761277e-22 1.4539269e-22 -6.6627613e-22) triclinic box = (-1.5043552e-07 -1.5043552e-07 -1.5043552e-07) to (4.9294713 4.9294713 4.9294713) with tilt (-1.9761277e-22 1.4539269e-22 -6.6627613e-22) triclinic box = (-1.5043552e-07 -1.5043552e-07 -1.5043552e-07) to (4.9294713 4.9294713 4.9294713) with tilt (-1.9766212e-22 1.4539269e-22 -6.6627613e-22) triclinic box = (-1.5043552e-07 -1.5043552e-07 -1.5043552e-07) to (4.9294713 4.9294713 4.9294713) with tilt (-1.9766212e-22 1.45429e-22 -6.6627613e-22) triclinic box = (-1.5043552e-07 -1.5043552e-07 -1.5043552e-07) to (4.9294713 4.9294713 4.9294713) with tilt (-1.9766212e-22 1.45429e-22 -6.6644249e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846654 estimated absolute RMS force accuracy = 1.7902679e-05 estimated relative force accuracy = 1.2432722e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0015971199 -13.356896 4511629.2 4511629.2 4511629.2 -0.025188223 -0.099009704 0.053684045 -13.356896 4511629.2 4511629.2 4511629.2 -0.025188223 -0.099009704 0.053684045 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5047307e-07 -1.5043552e-07 -1.5043552e-07) to (4.9307018 4.9294713 4.9294713) with tilt (-1.9766212e-22 1.45429e-22 -6.6644249e-22) triclinic box = (-1.5047307e-07 -1.5047307e-07 -1.5043552e-07) to (4.9307018 4.9307018 4.9294713) with tilt (-1.9766212e-22 1.45429e-22 -6.6644249e-22) triclinic box = (-1.5047307e-07 -1.5047307e-07 -1.5047307e-07) to (4.9307018 4.9307018 4.9307018) with tilt (-1.9766212e-22 1.45429e-22 -6.6644249e-22) triclinic box = (-1.5047307e-07 -1.5047307e-07 -1.5047307e-07) to (4.9307018 4.9307018 4.9307018) with tilt (-1.9771146e-22 1.45429e-22 -6.6644249e-22) triclinic box = (-1.5047307e-07 -1.5047307e-07 -1.5047307e-07) to (4.9307018 4.9307018 4.9307018) with tilt (-1.9771146e-22 1.454653e-22 -6.6644249e-22) triclinic box = (-1.5047307e-07 -1.5047307e-07 -1.5047307e-07) to (4.9307018 4.9307018 4.9307018) with tilt (-1.9771146e-22 1.454653e-22 -6.6660885e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18466287 estimated absolute RMS force accuracy = 1.7900313e-05 estimated relative force accuracy = 1.243108e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0016543835 -13.356251 4503520.9 4503521.1 4503521.1 -0.1139581 -0.0080108931 0.042995409 -13.356251 4503520.9 4503521.1 4503521.1 -0.1139581 -0.0080108931 0.042995409 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5051063e-07 -1.5047307e-07 -1.5047307e-07) to (4.9319323 4.9307018 4.9307018) with tilt (-1.9771146e-22 1.454653e-22 -6.6660885e-22) triclinic box = (-1.5051063e-07 -1.5051063e-07 -1.5047307e-07) to (4.9319323 4.9319323 4.9307018) with tilt (-1.9771146e-22 1.454653e-22 -6.6660885e-22) triclinic box = (-1.5051063e-07 -1.5051063e-07 -1.5051063e-07) to (4.9319323 4.9319323 4.9319323) with tilt (-1.9771146e-22 1.454653e-22 -6.6660885e-22) triclinic box = (-1.5051063e-07 -1.5051063e-07 -1.5051063e-07) to (4.9319323 4.9319323 4.9319323) with tilt (-1.977608e-22 1.454653e-22 -6.6660885e-22) triclinic box = (-1.5051063e-07 -1.5051063e-07 -1.5051063e-07) to (4.9319323 4.9319323 4.9319323) with tilt (-1.977608e-22 1.455016e-22 -6.6660885e-22) triclinic box = (-1.5051063e-07 -1.5051063e-07 -1.5051063e-07) to (4.9319323 4.9319323 4.9319323) with tilt (-1.977608e-22 1.455016e-22 -6.6677521e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18466034 estimated absolute RMS force accuracy = 1.789795e-05 estimated relative force accuracy = 1.2429438e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 17.47 | 17.47 | 17.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017238413 -13.355598 4495422.7 4495422.9 4495422.6 -0.0015823811 -0.033668 0.035455143 -13.355598 4495422.7 4495422.9 4495422.6 -0.0015823811 -0.033668 0.035455143 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5054818e-07 -1.5051063e-07 -1.5051063e-07) to (4.9331628 4.9319323 4.9319323) with tilt (-1.977608e-22 1.455016e-22 -6.6677521e-22) triclinic box = (-1.5054818e-07 -1.5054818e-07 -1.5051063e-07) to (4.9331628 4.9331628 4.9319323) with tilt (-1.977608e-22 1.455016e-22 -6.6677521e-22) triclinic box = (-1.5054818e-07 -1.5054818e-07 -1.5054818e-07) to (4.9331628 4.9331628 4.9331628) with tilt (-1.977608e-22 1.455016e-22 -6.6677521e-22) triclinic box = (-1.5054818e-07 -1.5054818e-07 -1.5054818e-07) to (4.9331628 4.9331628 4.9331628) with tilt (-1.9781014e-22 1.455016e-22 -6.6677521e-22) triclinic box = (-1.5054818e-07 -1.5054818e-07 -1.5054818e-07) to (4.9331628 4.9331628 4.9331628) with tilt (-1.9781014e-22 1.4553791e-22 -6.6677521e-22) triclinic box = (-1.5054818e-07 -1.5054818e-07 -1.5054818e-07) to (4.9331628 4.9331628 4.9331628) with tilt (-1.9781014e-22 1.4553791e-22 -6.6694158e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846578 estimated absolute RMS force accuracy = 1.7895588e-05 estimated relative force accuracy = 1.2427798e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0017861146 -13.354971 4487339.7 4487339.7 4487339.6 0.03240896 0.0024097328 0.06041278 -13.354971 4487339.7 4487339.7 4487339.6 0.03240896 0.0024097328 0.06041278 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5058573e-07 -1.5054818e-07 -1.5054818e-07) to (4.9343934 4.9331628 4.9331628) with tilt (-1.9781014e-22 1.4553791e-22 -6.6694158e-22) triclinic box = (-1.5058573e-07 -1.5058573e-07 -1.5054818e-07) to (4.9343934 4.9343934 4.9331628) with tilt (-1.9781014e-22 1.4553791e-22 -6.6694158e-22) triclinic box = (-1.5058573e-07 -1.5058573e-07 -1.5058573e-07) to (4.9343934 4.9343934 4.9343934) with tilt (-1.9781014e-22 1.4553791e-22 -6.6694158e-22) triclinic box = (-1.5058573e-07 -1.5058573e-07 -1.5058573e-07) to (4.9343934 4.9343934 4.9343934) with tilt (-1.9785948e-22 1.4553791e-22 -6.6694158e-22) triclinic box = (-1.5058573e-07 -1.5058573e-07 -1.5058573e-07) to (4.9343934 4.9343934 4.9343934) with tilt (-1.9785948e-22 1.4557421e-22 -6.6694158e-22) triclinic box = (-1.5058573e-07 -1.5058573e-07 -1.5058573e-07) to (4.9343934 4.9343934 4.9343934) with tilt (-1.9785948e-22 1.4557421e-22 -6.6710794e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18465527 estimated absolute RMS force accuracy = 1.7893228e-05 estimated relative force accuracy = 1.2426159e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0018384545 -13.354302 4479276.8 4479276.6 4479276.6 0.08068914 -0.037207092 0.0051548073 -13.354302 4479276.8 4479276.6 4479276.6 0.08068914 -0.037207092 0.0051548073 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5062328e-07 -1.5058573e-07 -1.5058573e-07) to (4.9356239 4.9343934 4.9343934) with tilt (-1.9785948e-22 1.4557421e-22 -6.6710794e-22) triclinic box = (-1.5062328e-07 -1.5062328e-07 -1.5058573e-07) to (4.9356239 4.9356239 4.9343934) with tilt (-1.9785948e-22 1.4557421e-22 -6.6710794e-22) triclinic box = (-1.5062328e-07 -1.5062328e-07 -1.5062328e-07) to (4.9356239 4.9356239 4.9356239) with tilt (-1.9785948e-22 1.4557421e-22 -6.6710794e-22) triclinic box = (-1.5062328e-07 -1.5062328e-07 -1.5062328e-07) to (4.9356239 4.9356239 4.9356239) with tilt (-1.9790882e-22 1.4557421e-22 -6.6710794e-22) triclinic box = (-1.5062328e-07 -1.5062328e-07 -1.5062328e-07) to (4.9356239 4.9356239 4.9356239) with tilt (-1.9790882e-22 1.4561051e-22 -6.6710794e-22) triclinic box = (-1.5062328e-07 -1.5062328e-07 -1.5062328e-07) to (4.9356239 4.9356239 4.9356239) with tilt (-1.9790882e-22 1.4561051e-22 -6.672743e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18465274 estimated absolute RMS force accuracy = 1.7890871e-05 estimated relative force accuracy = 1.2424522e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0019057412 -13.353652 4471225.5 4471225.4 4471225.3 -0.091622561 -0.10220305 -0.034872699 -13.353652 4471225.5 4471225.4 4471225.3 -0.091622561 -0.10220305 -0.034872699 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5066084e-07 -1.5062328e-07 -1.5062328e-07) to (4.9368544 4.9356239 4.9356239) with tilt (-1.9790882e-22 1.4561051e-22 -6.672743e-22) triclinic box = (-1.5066084e-07 -1.5066084e-07 -1.5062328e-07) to (4.9368544 4.9368544 4.9356239) with tilt (-1.9790882e-22 1.4561051e-22 -6.672743e-22) triclinic box = (-1.5066084e-07 -1.5066084e-07 -1.5066084e-07) to (4.9368544 4.9368544 4.9368544) with tilt (-1.9790882e-22 1.4561051e-22 -6.672743e-22) triclinic box = (-1.5066084e-07 -1.5066084e-07 -1.5066084e-07) to (4.9368544 4.9368544 4.9368544) with tilt (-1.9795817e-22 1.4561051e-22 -6.672743e-22) triclinic box = (-1.5066084e-07 -1.5066084e-07 -1.5066084e-07) to (4.9368544 4.9368544 4.9368544) with tilt (-1.9795817e-22 1.4564681e-22 -6.672743e-22) triclinic box = (-1.5066084e-07 -1.5066084e-07 -1.5066084e-07) to (4.9368544 4.9368544 4.9368544) with tilt (-1.9795817e-22 1.4564681e-22 -6.6744066e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18465021 estimated absolute RMS force accuracy = 1.7888516e-05 estimated relative force accuracy = 1.2422887e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0019704247 -13.352998 4463190.6 4463190.9 4463190.7 0.012971599 0.089558151 0.069684905 -13.352998 4463190.6 4463190.9 4463190.7 0.012971599 0.089558151 0.069684905 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5069839e-07 -1.5066084e-07 -1.5066084e-07) to (4.9380849 4.9368544 4.9368544) with tilt (-1.9795817e-22 1.4564681e-22 -6.6744066e-22) triclinic box = (-1.5069839e-07 -1.5069839e-07 -1.5066084e-07) to (4.9380849 4.9380849 4.9368544) with tilt (-1.9795817e-22 1.4564681e-22 -6.6744066e-22) triclinic box = (-1.5069839e-07 -1.5069839e-07 -1.5069839e-07) to (4.9380849 4.9380849 4.9380849) with tilt (-1.9795817e-22 1.4564681e-22 -6.6744066e-22) triclinic box = (-1.5069839e-07 -1.5069839e-07 -1.5069839e-07) to (4.9380849 4.9380849 4.9380849) with tilt (-1.9800751e-22 1.4564681e-22 -6.6744066e-22) triclinic box = (-1.5069839e-07 -1.5069839e-07 -1.5069839e-07) to (4.9380849 4.9380849 4.9380849) with tilt (-1.9800751e-22 1.4568312e-22 -6.6744066e-22) triclinic box = (-1.5069839e-07 -1.5069839e-07 -1.5069839e-07) to (4.9380849 4.9380849 4.9380849) with tilt (-1.9800751e-22 1.4568312e-22 -6.6760702e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18464768 estimated absolute RMS force accuracy = 1.7886162e-05 estimated relative force accuracy = 1.2421252e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0020250703 -13.35233 4455173.5 4455173.3 4455173.6 0.01216689 -0.052412849 0.0041583757 -13.35233 4455173.5 4455173.3 4455173.6 0.01216689 -0.052412849 0.0041583757 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74136 ave 74136 max 74136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74136 Ave neighs/atom = 3706.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5073594e-07 -1.5069839e-07 -1.5069839e-07) to (4.9393155 4.9380849 4.9380849) with tilt (-1.9800751e-22 1.4568312e-22 -6.6760702e-22) triclinic box = (-1.5073594e-07 -1.5073594e-07 -1.5069839e-07) to (4.9393155 4.9393155 4.9380849) with tilt (-1.9800751e-22 1.4568312e-22 -6.6760702e-22) triclinic box = (-1.5073594e-07 -1.5073594e-07 -1.5073594e-07) to (4.9393155 4.9393155 4.9393155) with tilt (-1.9800751e-22 1.4568312e-22 -6.6760702e-22) triclinic box = (-1.5073594e-07 -1.5073594e-07 -1.5073594e-07) to (4.9393155 4.9393155 4.9393155) with tilt (-1.9805685e-22 1.4568312e-22 -6.6760702e-22) triclinic box = (-1.5073594e-07 -1.5073594e-07 -1.5073594e-07) to (4.9393155 4.9393155 4.9393155) with tilt (-1.9805685e-22 1.4571942e-22 -6.6760702e-22) triclinic box = (-1.5073594e-07 -1.5073594e-07 -1.5073594e-07) to (4.9393155 4.9393155 4.9393155) with tilt (-1.9805685e-22 1.4571942e-22 -6.6777338e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18464515 estimated absolute RMS force accuracy = 1.7883811e-05 estimated relative force accuracy = 1.2419619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0020900223 -13.351664 4447171.9 4447171.7 4447171.7 -0.03142564 0.059133766 0.17423977 -13.351664 4447171.9 4447171.7 4447171.7 -0.03142564 0.059133766 0.17423977 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74136 ave 74136 max 74136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74136 Ave neighs/atom = 3706.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5077349e-07 -1.5073594e-07 -1.5073594e-07) to (4.940546 4.9393155 4.9393155) with tilt (-1.9805685e-22 1.4571942e-22 -6.6777338e-22) triclinic box = (-1.5077349e-07 -1.5077349e-07 -1.5073594e-07) to (4.940546 4.940546 4.9393155) with tilt (-1.9805685e-22 1.4571942e-22 -6.6777338e-22) triclinic box = (-1.5077349e-07 -1.5077349e-07 -1.5077349e-07) to (4.940546 4.940546 4.940546) with tilt (-1.9805685e-22 1.4571942e-22 -6.6777338e-22) triclinic box = (-1.5077349e-07 -1.5077349e-07 -1.5077349e-07) to (4.940546 4.940546 4.940546) with tilt (-1.9810619e-22 1.4571942e-22 -6.6777338e-22) triclinic box = (-1.5077349e-07 -1.5077349e-07 -1.5077349e-07) to (4.940546 4.940546 4.940546) with tilt (-1.9810619e-22 1.4575572e-22 -6.6777338e-22) triclinic box = (-1.5077349e-07 -1.5077349e-07 -1.5077349e-07) to (4.940546 4.940546 4.940546) with tilt (-1.9810619e-22 1.4575572e-22 -6.6793974e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18464262 estimated absolute RMS force accuracy = 1.7881461e-05 estimated relative force accuracy = 1.2417988e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0021519645 -13.350996 4439183.8 4439183.7 4439183.9 -0.011059837 -0.0073195682 -0.060924473 -13.350996 4439183.8 4439183.7 4439183.9 -0.011059837 -0.0073195682 -0.060924473 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74136 ave 74136 max 74136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74136 Ave neighs/atom = 3706.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5081105e-07 -1.5077349e-07 -1.5077349e-07) to (4.9417765 4.940546 4.940546) with tilt (-1.9810619e-22 1.4575572e-22 -6.6793974e-22) triclinic box = (-1.5081105e-07 -1.5081105e-07 -1.5077349e-07) to (4.9417765 4.9417765 4.940546) with tilt (-1.9810619e-22 1.4575572e-22 -6.6793974e-22) triclinic box = (-1.5081105e-07 -1.5081105e-07 -1.5081105e-07) to (4.9417765 4.9417765 4.9417765) with tilt (-1.9810619e-22 1.4575572e-22 -6.6793974e-22) triclinic box = (-1.5081105e-07 -1.5081105e-07 -1.5081105e-07) to (4.9417765 4.9417765 4.9417765) with tilt (-1.9815553e-22 1.4575572e-22 -6.6793974e-22) triclinic box = (-1.5081105e-07 -1.5081105e-07 -1.5081105e-07) to (4.9417765 4.9417765 4.9417765) with tilt (-1.9815553e-22 1.4579202e-22 -6.6793974e-22) triclinic box = (-1.5081105e-07 -1.5081105e-07 -1.5081105e-07) to (4.9417765 4.9417765 4.9417765) with tilt (-1.9815553e-22 1.4579202e-22 -6.681061e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18464009 estimated absolute RMS force accuracy = 1.7879114e-05 estimated relative force accuracy = 1.2416358e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0022137608 -13.350317 4431212.4 4431212.4 4431212.4 -0.029217505 0.021904667 0.088056446 -13.350317 4431212.4 4431212.4 4431212.4 -0.029217505 0.021904667 0.088056446 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73944 ave 73944 max 73944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73944 Ave neighs/atom = 3697.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.508486e-07 -1.5081105e-07 -1.5081105e-07) to (4.943007 4.9417765 4.9417765) with tilt (-1.9815553e-22 1.4579202e-22 -6.681061e-22) triclinic box = (-1.508486e-07 -1.508486e-07 -1.5081105e-07) to (4.943007 4.943007 4.9417765) with tilt (-1.9815553e-22 1.4579202e-22 -6.681061e-22) triclinic box = (-1.508486e-07 -1.508486e-07 -1.508486e-07) to (4.943007 4.943007 4.943007) with tilt (-1.9815553e-22 1.4579202e-22 -6.681061e-22) triclinic box = (-1.508486e-07 -1.508486e-07 -1.508486e-07) to (4.943007 4.943007 4.943007) with tilt (-1.9820487e-22 1.4579202e-22 -6.681061e-22) triclinic box = (-1.508486e-07 -1.508486e-07 -1.508486e-07) to (4.943007 4.943007 4.943007) with tilt (-1.9820487e-22 1.4582833e-22 -6.681061e-22) triclinic box = (-1.508486e-07 -1.508486e-07 -1.508486e-07) to (4.943007 4.943007 4.943007) with tilt (-1.9820487e-22 1.4582833e-22 -6.6827246e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18463756 estimated absolute RMS force accuracy = 1.7876769e-05 estimated relative force accuracy = 1.2414729e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0022706659 -13.349646 4423262.2 4423262.2 4423262.2 -0.024304416 -0.014349666 0.063605068 -13.349646 4423262.2 4423262.2 4423262.2 -0.024304416 -0.014349666 0.063605068 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73944 ave 73944 max 73944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73944 Ave neighs/atom = 3697.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5088615e-07 -1.508486e-07 -1.508486e-07) to (4.9442375 4.943007 4.943007) with tilt (-1.9820487e-22 1.4582833e-22 -6.6827246e-22) triclinic box = (-1.5088615e-07 -1.5088615e-07 -1.508486e-07) to (4.9442375 4.9442375 4.943007) with tilt (-1.9820487e-22 1.4582833e-22 -6.6827246e-22) triclinic box = (-1.5088615e-07 -1.5088615e-07 -1.5088615e-07) to (4.9442375 4.9442375 4.9442375) with tilt (-1.9820487e-22 1.4582833e-22 -6.6827246e-22) triclinic box = (-1.5088615e-07 -1.5088615e-07 -1.5088615e-07) to (4.9442375 4.9442375 4.9442375) with tilt (-1.9825421e-22 1.4582833e-22 -6.6827246e-22) triclinic box = (-1.5088615e-07 -1.5088615e-07 -1.5088615e-07) to (4.9442375 4.9442375 4.9442375) with tilt (-1.9825421e-22 1.4586463e-22 -6.6827246e-22) triclinic box = (-1.5088615e-07 -1.5088615e-07 -1.5088615e-07) to (4.9442375 4.9442375 4.9442375) with tilt (-1.9825421e-22 1.4586463e-22 -6.6843882e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18463503 estimated absolute RMS force accuracy = 1.7874426e-05 estimated relative force accuracy = 1.2413102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0023338665 -13.348965 4415322.5 4415322.6 4415322.5 -0.04450652 -0.051848051 0.11741295 -13.348965 4415322.5 4415322.6 4415322.5 -0.04450652 -0.051848051 0.11741295 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.509237e-07 -1.5088615e-07 -1.5088615e-07) to (4.9454681 4.9442375 4.9442375) with tilt (-1.9825421e-22 1.4586463e-22 -6.6843882e-22) triclinic box = (-1.509237e-07 -1.509237e-07 -1.5088615e-07) to (4.9454681 4.9454681 4.9442375) with tilt (-1.9825421e-22 1.4586463e-22 -6.6843882e-22) triclinic box = (-1.509237e-07 -1.509237e-07 -1.509237e-07) to (4.9454681 4.9454681 4.9454681) with tilt (-1.9825421e-22 1.4586463e-22 -6.6843882e-22) triclinic box = (-1.509237e-07 -1.509237e-07 -1.509237e-07) to (4.9454681 4.9454681 4.9454681) with tilt (-1.9830356e-22 1.4586463e-22 -6.6843882e-22) triclinic box = (-1.509237e-07 -1.509237e-07 -1.509237e-07) to (4.9454681 4.9454681 4.9454681) with tilt (-1.9830356e-22 1.4590093e-22 -6.6843882e-22) triclinic box = (-1.509237e-07 -1.509237e-07 -1.509237e-07) to (4.9454681 4.9454681 4.9454681) with tilt (-1.9830356e-22 1.4590093e-22 -6.6860519e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18463251 estimated absolute RMS force accuracy = 1.7872084e-05 estimated relative force accuracy = 1.2411476e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0023966782 -13.348281 4407396.6 4407396.7 4407396.7 0.049360128 -0.089481936 -0.0020643336 -13.348281 4407396.6 4407396.7 4407396.7 0.049360128 -0.089481936 -0.0020643336 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5096126e-07 -1.509237e-07 -1.509237e-07) to (4.9466986 4.9454681 4.9454681) with tilt (-1.9830356e-22 1.4590093e-22 -6.6860519e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.509237e-07) to (4.9466986 4.9466986 4.9454681) with tilt (-1.9830356e-22 1.4590093e-22 -6.6860519e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.9830356e-22 1.4590093e-22 -6.6860519e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4590093e-22 -6.6860519e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4593724e-22 -6.6860519e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4593724e-22 -6.6877155e-22) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462998 estimated absolute RMS force accuracy = 1.7869745e-05 estimated relative force accuracy = 1.2409851e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 191 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0.0024542274 -13.347597 4399489.4 4399489.3 4399489.3 -0.037982457 -0.038146169 -0.050464981 -13.347597 4399489.4 4399489.3 4399489.3 -0.037982457 -0.038146169 -0.050464981 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4399489.3056351114064 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4593724e-22 -6.6877155e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4593724e-22 -6.6877155e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4593724e-22 -6.6877155e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4593724e-22 -6.6877155e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4593724e-22 -6.6877155e-22) triclinic box = (-1.5096126e-07 -1.5096126e-07 -1.5096126e-07) to (4.9466986 4.9466986 4.9466986) with tilt (-1.983529e-22 1.4593724e-22 -6.6877155e-22) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462998 estimated absolute RMS force accuracy = 1.7869745e-05 estimated relative force accuracy = 1.2409851e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 191 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 191 0 -13.347597 4399489.4 4399489.3 4399489.3 -0.037982457 -0.038146169 -0.050464981 -13.347597 4399489.4 4399489.3 4399489.3 -0.037982457 -0.038146169 -0.050464981 194 0 -13.347598 4399487.3 4399487.3 4399487.3 -0.067101767 0.095312355 -0.0077119543 -13.347598 4399487.3 4399487.3 4399487.3 -0.067101767 0.095312355 -0.0077119543 Loop time of 0.123908 on 1 procs for 3 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.3475969169913 -13.3475984187741 -13.3475984187741 Force two-norm initial, final = 575.70344 575.70324 Force max component initial, final = 332.38254 332.38242 Final line search alpha, max atom move = 5.7384161e-13 1.9073486e-10 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10858 | 0.10858 | 0.10858 | 0.0 | 87.63 Bond | 1.4606e-05 | 1.4606e-05 | 1.4606e-05 | 0.0 | 0.01 Kspace | 0.00024035 | 0.00024035 | 0.00024035 | 0.0 | 0.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063364 | 0.0063364 | 0.0063364 | 0.0 | 5.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.436e-06 | 8.436e-06 | 8.436e-06 | 0.0 | 0.01 Other | | 0.008733 | | | 7.05 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462998 estimated absolute RMS force accuracy = 1.7869745e-05 estimated relative force accuracy = 1.2409851e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 194 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 194 0.0024557235 -13.347598 4399486.3 4399486.3 4399486.3 -0.070799923 0.10029868 -0.013392731 -13.347598 4399486.3 4399486.3 4399486.3 -0.070799923 0.10029868 -0.013392731 231 0.0016230744 -13.347601 4399494.5 4399494.4 4399494.5 0.038848173 0.046295116 -0.035740392 -13.347601 4399494.5 4399494.4 4399494.5 0.038848173 0.046295116 -0.035740392 Loop time of 0.0903378 on 1 procs for 37 steps with 20 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.347598418773 -13.3476017340602 -13.347601150946 Force two-norm initial, final = 0.013937508 0.0098429679 Force max component initial, final = 0.0024557235 0.0016230744 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 37 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084694 | 0.084694 | 0.084694 | 0.0 | 93.75 Bond | 1.0102e-05 | 1.0102e-05 | 1.0102e-05 | 0.0 | 0.01 Kspace | 0.00018675 | 0.00018675 | 0.00018675 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050471 | 0.0050471 | 0.0050471 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003999 | | | 0.44 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-2.7788194e-07 -2.7927833e-07 -2.7927833e-07) to (4.9219652 4.9466987 4.9466987) with tilt (-2.5383495e-15 -1.5818368e-15 -3.1169969e-15) triclinic box = (-2.7788194e-07 -2.7788194e-07 -2.7927833e-07) to (4.9219652 4.9219652 4.9466987) with tilt (-2.5383495e-15 -1.5818368e-15 -3.1169969e-15) triclinic box = (-2.7788194e-07 -2.7788194e-07 -2.7788194e-07) to (4.9219652 4.9219652 4.9219652) with tilt (-2.5383495e-15 -1.5818368e-15 -3.1169969e-15) triclinic box = (-2.7788194e-07 -2.7788194e-07 -2.7788194e-07) to (4.9219652 4.9219652 4.9219652) with tilt (-2.5256578e-15 -1.5818368e-15 -3.1169969e-15) triclinic box = (-2.7788194e-07 -2.7788194e-07 -2.7788194e-07) to (4.9219652 4.9219652 4.9219652) with tilt (-2.5256578e-15 -1.5739276e-15 -3.1169969e-15) triclinic box = (-2.7788194e-07 -2.7788194e-07 -2.7788194e-07) to (4.9219652 4.9219652 4.9219652) with tilt (-2.5256578e-15 -1.5739276e-15 -3.101412e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18468088 estimated absolute RMS force accuracy = 1.7917153e-05 estimated relative force accuracy = 1.2442774e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0018411127 -13.360722 4561481.5 4561481.5 4561481.4 0.029071211 -0.039045798 -0.012813609 -13.360722 4561481.5 4561481.5 4561481.4 0.029071211 -0.039045798 -0.012813609 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74616 ave 74616 max 74616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74616 Ave neighs/atom = 3730.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7795176e-07 -2.7788194e-07 -2.7788194e-07) to (4.9232019 4.9219652 4.9219652) with tilt (-2.5256578e-15 -1.5739276e-15 -3.101412e-15) triclinic box = (-2.7795176e-07 -2.7795176e-07 -2.7788194e-07) to (4.9232019 4.9232019 4.9219652) with tilt (-2.5256578e-15 -1.5739276e-15 -3.101412e-15) triclinic box = (-2.7795176e-07 -2.7795176e-07 -2.7795176e-07) to (4.9232019 4.9232019 4.9232019) with tilt (-2.5256578e-15 -1.5739276e-15 -3.101412e-15) triclinic box = (-2.7795176e-07 -2.7795176e-07 -2.7795176e-07) to (4.9232019 4.9232019 4.9232019) with tilt (-2.5262924e-15 -1.5739276e-15 -3.101412e-15) triclinic box = (-2.7795176e-07 -2.7795176e-07 -2.7795176e-07) to (4.9232019 4.9232019 4.9232019) with tilt (-2.5262924e-15 -1.5743231e-15 -3.101412e-15) triclinic box = (-2.7795176e-07 -2.7795176e-07 -2.7795176e-07) to (4.9232019 4.9232019 4.9232019) with tilt (-2.5262924e-15 -1.5743231e-15 -3.1021912e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18467833 estimated absolute RMS force accuracy = 1.7914763e-05 estimated relative force accuracy = 1.2441115e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0018307964 -13.360094 4553232.5 4553232.5 4553232.5 -0.001996796 0.044212125 0.024610522 -13.360094 4553232.5 4553232.5 4553232.5 -0.001996796 0.044212125 0.024610522 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7802158e-07 -2.7795176e-07 -2.7795176e-07) to (4.9244386 4.9232019 4.9232019) with tilt (-2.5262924e-15 -1.5743231e-15 -3.1021912e-15) triclinic box = (-2.7802158e-07 -2.7802158e-07 -2.7795176e-07) to (4.9244386 4.9244386 4.9232019) with tilt (-2.5262924e-15 -1.5743231e-15 -3.1021912e-15) triclinic box = (-2.7802158e-07 -2.7802158e-07 -2.7802158e-07) to (4.9244386 4.9244386 4.9244386) with tilt (-2.5262924e-15 -1.5743231e-15 -3.1021912e-15) triclinic box = (-2.7802158e-07 -2.7802158e-07 -2.7802158e-07) to (4.9244386 4.9244386 4.9244386) with tilt (-2.526927e-15 -1.5743231e-15 -3.1021912e-15) triclinic box = (-2.7802158e-07 -2.7802158e-07 -2.7802158e-07) to (4.9244386 4.9244386 4.9244386) with tilt (-2.526927e-15 -1.5747185e-15 -3.1021912e-15) triclinic box = (-2.7802158e-07 -2.7802158e-07 -2.7802158e-07) to (4.9244386 4.9244386 4.9244386) with tilt (-2.526927e-15 -1.5747185e-15 -3.1029705e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18467578 estimated absolute RMS force accuracy = 1.7912375e-05 estimated relative force accuracy = 1.2439456e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0018186332 -13.359524 4544974.2 4544974.2 4544974.2 -0.014110203 -0.017180103 0.0042959389 -13.359524 4544974.2 4544974.2 4544974.2 -0.014110203 -0.017180103 0.0042959389 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.780914e-07 -2.7802158e-07 -2.7802158e-07) to (4.9256752 4.9244386 4.9244386) with tilt (-2.526927e-15 -1.5747185e-15 -3.1029705e-15) triclinic box = (-2.780914e-07 -2.780914e-07 -2.7802158e-07) to (4.9256752 4.9256752 4.9244386) with tilt (-2.526927e-15 -1.5747185e-15 -3.1029705e-15) triclinic box = (-2.780914e-07 -2.780914e-07 -2.780914e-07) to (4.9256752 4.9256752 4.9256752) with tilt (-2.526927e-15 -1.5747185e-15 -3.1029705e-15) triclinic box = (-2.780914e-07 -2.780914e-07 -2.780914e-07) to (4.9256752 4.9256752 4.9256752) with tilt (-2.5275616e-15 -1.5747185e-15 -3.1029705e-15) triclinic box = (-2.780914e-07 -2.780914e-07 -2.780914e-07) to (4.9256752 4.9256752 4.9256752) with tilt (-2.5275616e-15 -1.575114e-15 -3.1029705e-15) triclinic box = (-2.780914e-07 -2.780914e-07 -2.780914e-07) to (4.9256752 4.9256752 4.9256752) with tilt (-2.5275616e-15 -1.575114e-15 -3.1037497e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18467323 estimated absolute RMS force accuracy = 1.7909989e-05 estimated relative force accuracy = 1.2437799e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0018071891 -13.358851 4536762.5 4536762.5 4536762.6 -0.029740399 -0.034305054 -0.014277371 -13.358851 4536762.5 4536762.5 4536762.6 -0.029740399 -0.034305054 -0.014277371 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7816122e-07 -2.780914e-07 -2.780914e-07) to (4.9269119 4.9256752 4.9256752) with tilt (-2.5275616e-15 -1.575114e-15 -3.1037497e-15) triclinic box = (-2.7816122e-07 -2.7816121e-07 -2.780914e-07) to (4.9269119 4.9269119 4.9256752) with tilt (-2.5275616e-15 -1.575114e-15 -3.1037497e-15) triclinic box = (-2.7816122e-07 -2.7816121e-07 -2.7816122e-07) to (4.9269119 4.9269119 4.9269119) with tilt (-2.5275616e-15 -1.575114e-15 -3.1037497e-15) triclinic box = (-2.7816122e-07 -2.7816121e-07 -2.7816122e-07) to (4.9269119 4.9269119 4.9269119) with tilt (-2.5281961e-15 -1.575114e-15 -3.1037497e-15) triclinic box = (-2.7816122e-07 -2.7816121e-07 -2.7816122e-07) to (4.9269119 4.9269119 4.9269119) with tilt (-2.5281961e-15 -1.5755094e-15 -3.1037497e-15) triclinic box = (-2.7816122e-07 -2.7816121e-07 -2.7816122e-07) to (4.9269119 4.9269119 4.9269119) with tilt (-2.5281961e-15 -1.5755094e-15 -3.104529e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18467068 estimated absolute RMS force accuracy = 1.7907605e-05 estimated relative force accuracy = 1.2436144e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017987058 -13.358202 4528565.1 4528565 4528565 -0.036453161 -0.011914394 0.01015352 -13.358202 4528565.1 4528565 4528565 -0.036453161 -0.011914394 0.01015352 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7823104e-07 -2.7816121e-07 -2.7816122e-07) to (4.9281486 4.9269119 4.9269119) with tilt (-2.5281961e-15 -1.5755094e-15 -3.104529e-15) triclinic box = (-2.7823104e-07 -2.7823103e-07 -2.7816122e-07) to (4.9281486 4.9281486 4.9269119) with tilt (-2.5281961e-15 -1.5755094e-15 -3.104529e-15) triclinic box = (-2.7823104e-07 -2.7823103e-07 -2.7823103e-07) to (4.9281486 4.9281486 4.9281486) with tilt (-2.5281961e-15 -1.5755094e-15 -3.104529e-15) triclinic box = (-2.7823104e-07 -2.7823103e-07 -2.7823103e-07) to (4.9281486 4.9281486 4.9281486) with tilt (-2.5288307e-15 -1.5755094e-15 -3.104529e-15) triclinic box = (-2.7823104e-07 -2.7823103e-07 -2.7823103e-07) to (4.9281486 4.9281486 4.9281486) with tilt (-2.5288307e-15 -1.5759049e-15 -3.104529e-15) triclinic box = (-2.7823104e-07 -2.7823103e-07 -2.7823103e-07) to (4.9281486 4.9281486 4.9281486) with tilt (-2.5288307e-15 -1.5759049e-15 -3.1053082e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18466813 estimated absolute RMS force accuracy = 1.7905224e-05 estimated relative force accuracy = 1.243449e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.001786907 -13.357587 4520374.6 4520374.4 4520374.6 0.03278388 0.042614775 0.073165448 -13.357587 4520374.6 4520374.4 4520374.6 0.03278388 0.042614775 0.073165448 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7830086e-07 -2.7823103e-07 -2.7823103e-07) to (4.9293853 4.9281486 4.9281486) with tilt (-2.5288307e-15 -1.5759049e-15 -3.1053082e-15) triclinic box = (-2.7830086e-07 -2.7830085e-07 -2.7823103e-07) to (4.9293853 4.9293853 4.9281486) with tilt (-2.5288307e-15 -1.5759049e-15 -3.1053082e-15) triclinic box = (-2.7830086e-07 -2.7830085e-07 -2.7830085e-07) to (4.9293853 4.9293853 4.9293853) with tilt (-2.5288307e-15 -1.5759049e-15 -3.1053082e-15) triclinic box = (-2.7830086e-07 -2.7830085e-07 -2.7830085e-07) to (4.9293853 4.9293853 4.9293853) with tilt (-2.5294653e-15 -1.5759049e-15 -3.1053082e-15) triclinic box = (-2.7830086e-07 -2.7830085e-07 -2.7830085e-07) to (4.9293853 4.9293853 4.9293853) with tilt (-2.5294653e-15 -1.5763004e-15 -3.1053082e-15) triclinic box = (-2.7830086e-07 -2.7830085e-07 -2.7830085e-07) to (4.9293853 4.9293853 4.9293853) with tilt (-2.5294653e-15 -1.5763004e-15 -3.1060875e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18466558 estimated absolute RMS force accuracy = 1.7902844e-05 estimated relative force accuracy = 1.2432837e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017746817 -13.356947 4512204 4512204 4512204 0.012884786 0.0026357329 -0.0023252082 -13.356947 4512204 4512204 4512204 0.012884786 0.0026357329 -0.0023252082 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74520 ave 74520 max 74520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74520 Ave neighs/atom = 3726 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7837068e-07 -2.7830085e-07 -2.7830085e-07) to (4.9306219 4.9293853 4.9293853) with tilt (-2.5294653e-15 -1.5763004e-15 -3.1060875e-15) triclinic box = (-2.7837068e-07 -2.7837067e-07 -2.7830085e-07) to (4.9306219 4.9306219 4.9293853) with tilt (-2.5294653e-15 -1.5763004e-15 -3.1060875e-15) triclinic box = (-2.7837068e-07 -2.7837067e-07 -2.7837067e-07) to (4.9306219 4.9306219 4.9306219) with tilt (-2.5294653e-15 -1.5763004e-15 -3.1060875e-15) triclinic box = (-2.7837068e-07 -2.7837067e-07 -2.7837067e-07) to (4.9306219 4.9306219 4.9306219) with tilt (-2.5300999e-15 -1.5763004e-15 -3.1060875e-15) triclinic box = (-2.7837068e-07 -2.7837067e-07 -2.7837067e-07) to (4.9306219 4.9306219 4.9306219) with tilt (-2.5300999e-15 -1.5766958e-15 -3.1060875e-15) triclinic box = (-2.7837068e-07 -2.7837067e-07 -2.7837067e-07) to (4.9306219 4.9306219 4.9306219) with tilt (-2.5300999e-15 -1.5766958e-15 -3.1068667e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18466303 estimated absolute RMS force accuracy = 1.7900466e-05 estimated relative force accuracy = 1.2431186e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017674783 -13.356292 4504054.9 4504054.8 4504054.9 0.0083676593 -0.026706891 -0.045865854 -13.356292 4504054.9 4504054.8 4504054.9 0.0083676593 -0.026706891 -0.045865854 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74352 ave 74352 max 74352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74352 Ave neighs/atom = 3717.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.784405e-07 -2.7837067e-07 -2.7837067e-07) to (4.9318586 4.9306219 4.9306219) with tilt (-2.5300999e-15 -1.5766958e-15 -3.1068667e-15) triclinic box = (-2.784405e-07 -2.7844049e-07 -2.7837067e-07) to (4.9318586 4.9318586 4.9306219) with tilt (-2.5300999e-15 -1.5766958e-15 -3.1068667e-15) triclinic box = (-2.784405e-07 -2.7844049e-07 -2.7844049e-07) to (4.9318586 4.9318586 4.9318586) with tilt (-2.5300999e-15 -1.5766958e-15 -3.1068667e-15) triclinic box = (-2.784405e-07 -2.7844049e-07 -2.7844049e-07) to (4.9318586 4.9318586 4.9318586) with tilt (-2.5307345e-15 -1.5766958e-15 -3.1068667e-15) triclinic box = (-2.784405e-07 -2.7844049e-07 -2.7844049e-07) to (4.9318586 4.9318586 4.9318586) with tilt (-2.5307345e-15 -1.5770913e-15 -3.1068667e-15) triclinic box = (-2.784405e-07 -2.7844049e-07 -2.7844049e-07) to (4.9318586 4.9318586 4.9318586) with tilt (-2.5307345e-15 -1.5770913e-15 -3.1076459e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18466049 estimated absolute RMS force accuracy = 1.7898091e-05 estimated relative force accuracy = 1.2429536e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017555507 -13.355635 4495915.3 4495915.3 4495915.4 -0.035411937 -0.02475485 -0.080774196 -13.355635 4495915.3 4495915.3 4495915.4 -0.035411937 -0.02475485 -0.080774196 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7851032e-07 -2.7844049e-07 -2.7844049e-07) to (4.9330953 4.9318586 4.9318586) with tilt (-2.5307345e-15 -1.5770913e-15 -3.1076459e-15) triclinic box = (-2.7851032e-07 -2.7851031e-07 -2.7844049e-07) to (4.9330953 4.9330953 4.9318586) with tilt (-2.5307345e-15 -1.5770913e-15 -3.1076459e-15) triclinic box = (-2.7851032e-07 -2.7851031e-07 -2.7851031e-07) to (4.9330953 4.9330953 4.9330953) with tilt (-2.5307345e-15 -1.5770913e-15 -3.1076459e-15) triclinic box = (-2.7851032e-07 -2.7851031e-07 -2.7851031e-07) to (4.9330953 4.9330953 4.9330953) with tilt (-2.5313691e-15 -1.5770913e-15 -3.1076459e-15) triclinic box = (-2.7851032e-07 -2.7851031e-07 -2.7851031e-07) to (4.9330953 4.9330953 4.9330953) with tilt (-2.5313691e-15 -1.5774867e-15 -3.1076459e-15) triclinic box = (-2.7851032e-07 -2.7851031e-07 -2.7851031e-07) to (4.9330953 4.9330953 4.9330953) with tilt (-2.5313691e-15 -1.5774867e-15 -3.1084252e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18465794 estimated absolute RMS force accuracy = 1.7895717e-05 estimated relative force accuracy = 1.2427888e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017450389 -13.355014 4487789.4 4487789.4 4487789.4 -0.020893682 -0.059245454 0.12802855 -13.355014 4487789.4 4487789.4 4487789.4 -0.020893682 -0.059245454 0.12802855 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7858014e-07 -2.7851031e-07 -2.7851031e-07) to (4.934332 4.9330953 4.9330953) with tilt (-2.5313691e-15 -1.5774867e-15 -3.1084252e-15) triclinic box = (-2.7858014e-07 -2.7858013e-07 -2.7851031e-07) to (4.934332 4.934332 4.9330953) with tilt (-2.5313691e-15 -1.5774867e-15 -3.1084252e-15) triclinic box = (-2.7858014e-07 -2.7858013e-07 -2.7858013e-07) to (4.934332 4.934332 4.934332) with tilt (-2.5313691e-15 -1.5774867e-15 -3.1084252e-15) triclinic box = (-2.7858014e-07 -2.7858013e-07 -2.7858013e-07) to (4.934332 4.934332 4.934332) with tilt (-2.5320037e-15 -1.5774867e-15 -3.1084252e-15) triclinic box = (-2.7858014e-07 -2.7858013e-07 -2.7858013e-07) to (4.934332 4.934332 4.934332) with tilt (-2.5320037e-15 -1.5778822e-15 -3.1084252e-15) triclinic box = (-2.7858014e-07 -2.7858013e-07 -2.7858013e-07) to (4.934332 4.934332 4.934332) with tilt (-2.5320037e-15 -1.5778822e-15 -3.1092044e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846554 estimated absolute RMS force accuracy = 1.7893346e-05 estimated relative force accuracy = 1.2426241e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017341531 -13.354334 4479686 4479686.1 4479686.1 0.011068761 0.092693469 0.0081673203 -13.354334 4479686 4479686.1 4479686.1 0.011068761 0.092693469 0.0081673203 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7864996e-07 -2.7858013e-07 -2.7858013e-07) to (4.9355686 4.934332 4.934332) with tilt (-2.5320037e-15 -1.5778822e-15 -3.1092044e-15) triclinic box = (-2.7864996e-07 -2.7864995e-07 -2.7858013e-07) to (4.9355686 4.9355686 4.934332) with tilt (-2.5320037e-15 -1.5778822e-15 -3.1092044e-15) triclinic box = (-2.7864996e-07 -2.7864995e-07 -2.7864995e-07) to (4.9355686 4.9355686 4.9355686) with tilt (-2.5320037e-15 -1.5778822e-15 -3.1092044e-15) triclinic box = (-2.7864996e-07 -2.7864995e-07 -2.7864995e-07) to (4.9355686 4.9355686 4.9355686) with tilt (-2.5326383e-15 -1.5778822e-15 -3.1092044e-15) triclinic box = (-2.7864996e-07 -2.7864995e-07 -2.7864995e-07) to (4.9355686 4.9355686 4.9355686) with tilt (-2.5326383e-15 -1.5782777e-15 -3.1092044e-15) triclinic box = (-2.7864996e-07 -2.7864995e-07 -2.7864995e-07) to (4.9355686 4.9355686 4.9355686) with tilt (-2.5326383e-15 -1.5782777e-15 -3.1099837e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18465285 estimated absolute RMS force accuracy = 1.7890977e-05 estimated relative force accuracy = 1.2424596e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017236813 -13.353677 4471594.8 4471594.9 4471594.8 -0.020408859 -0.013213905 0.109709 -13.353677 4471594.8 4471594.9 4471594.8 -0.020408859 -0.013213905 0.109709 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7871977e-07 -2.7864995e-07 -2.7864995e-07) to (4.9368053 4.9355686 4.9355686) with tilt (-2.5326383e-15 -1.5782777e-15 -3.1099837e-15) triclinic box = (-2.7871977e-07 -2.7871977e-07 -2.7864995e-07) to (4.9368053 4.9368053 4.9355686) with tilt (-2.5326383e-15 -1.5782777e-15 -3.1099837e-15) triclinic box = (-2.7871977e-07 -2.7871977e-07 -2.7871977e-07) to (4.9368053 4.9368053 4.9368053) with tilt (-2.5326383e-15 -1.5782777e-15 -3.1099837e-15) triclinic box = (-2.7871977e-07 -2.7871977e-07 -2.7871977e-07) to (4.9368053 4.9368053 4.9368053) with tilt (-2.5332728e-15 -1.5782777e-15 -3.1099837e-15) triclinic box = (-2.7871977e-07 -2.7871977e-07 -2.7871977e-07) to (4.9368053 4.9368053 4.9368053) with tilt (-2.5332728e-15 -1.5786731e-15 -3.1099837e-15) triclinic box = (-2.7871977e-07 -2.7871977e-07 -2.7871977e-07) to (4.9368053 4.9368053 4.9368053) with tilt (-2.5332728e-15 -1.5786731e-15 -3.1107629e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18465031 estimated absolute RMS force accuracy = 1.7888609e-05 estimated relative force accuracy = 1.2422952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017115212 -13.353022 4463518.5 4463518.4 4463518.4 0.0062612193 0.050222315 -0.043565007 -13.353022 4463518.5 4463518.4 4463518.4 0.0062612193 0.050222315 -0.043565007 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74328 ave 74328 max 74328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74328 Ave neighs/atom = 3716.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7878959e-07 -2.7871977e-07 -2.7871977e-07) to (4.938042 4.9368053 4.9368053) with tilt (-2.5332728e-15 -1.5786731e-15 -3.1107629e-15) triclinic box = (-2.7878959e-07 -2.7878959e-07 -2.7871977e-07) to (4.938042 4.938042 4.9368053) with tilt (-2.5332728e-15 -1.5786731e-15 -3.1107629e-15) triclinic box = (-2.7878959e-07 -2.7878959e-07 -2.7878959e-07) to (4.938042 4.938042 4.938042) with tilt (-2.5332728e-15 -1.5786731e-15 -3.1107629e-15) triclinic box = (-2.7878959e-07 -2.7878959e-07 -2.7878959e-07) to (4.938042 4.938042 4.938042) with tilt (-2.5339074e-15 -1.5786731e-15 -3.1107629e-15) triclinic box = (-2.7878959e-07 -2.7878959e-07 -2.7878959e-07) to (4.938042 4.938042 4.938042) with tilt (-2.5339074e-15 -1.5790686e-15 -3.1107629e-15) triclinic box = (-2.7878959e-07 -2.7878959e-07 -2.7878959e-07) to (4.938042 4.938042 4.938042) with tilt (-2.5339074e-15 -1.5790686e-15 -3.1115422e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18464777 estimated absolute RMS force accuracy = 1.7886244e-05 estimated relative force accuracy = 1.2421309e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017017885 -13.352361 4455459.1 4455459.3 4455459.2 0.0096517685 0.024449603 -0.007387704 -13.352361 4455459.1 4455459.3 4455459.2 0.0096517685 0.024449603 -0.007387704 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74136 ave 74136 max 74136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74136 Ave neighs/atom = 3706.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7885941e-07 -2.7878959e-07 -2.7878959e-07) to (4.9392787 4.938042 4.938042) with tilt (-2.5339074e-15 -1.5790686e-15 -3.1115422e-15) triclinic box = (-2.7885941e-07 -2.7885941e-07 -2.7878959e-07) to (4.9392787 4.9392787 4.938042) with tilt (-2.5339074e-15 -1.5790686e-15 -3.1115422e-15) triclinic box = (-2.7885941e-07 -2.7885941e-07 -2.7885941e-07) to (4.9392787 4.9392787 4.9392787) with tilt (-2.5339074e-15 -1.5790686e-15 -3.1115422e-15) triclinic box = (-2.7885941e-07 -2.7885941e-07 -2.7885941e-07) to (4.9392787 4.9392787 4.9392787) with tilt (-2.534542e-15 -1.5790686e-15 -3.1115422e-15) triclinic box = (-2.7885941e-07 -2.7885941e-07 -2.7885941e-07) to (4.9392787 4.9392787 4.9392787) with tilt (-2.534542e-15 -1.579464e-15 -3.1115422e-15) triclinic box = (-2.7885941e-07 -2.7885941e-07 -2.7885941e-07) to (4.9392787 4.9392787 4.9392787) with tilt (-2.534542e-15 -1.579464e-15 -3.1123214e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18464522 estimated absolute RMS force accuracy = 1.7883881e-05 estimated relative force accuracy = 1.2419668e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0016894704 -13.351687 4447418 4447418 4447417.9 -0.031708767 0.066437681 0.068789663 -13.351687 4447418 4447418 4447417.9 -0.031708767 0.066437681 0.068789663 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74136 ave 74136 max 74136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74136 Ave neighs/atom = 3706.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7892923e-07 -2.7885941e-07 -2.7885941e-07) to (4.9405153 4.9392787 4.9392787) with tilt (-2.534542e-15 -1.579464e-15 -3.1123214e-15) triclinic box = (-2.7892923e-07 -2.7892923e-07 -2.7885941e-07) to (4.9405153 4.9405153 4.9392787) with tilt (-2.534542e-15 -1.579464e-15 -3.1123214e-15) triclinic box = (-2.7892923e-07 -2.7892923e-07 -2.7892923e-07) to (4.9405153 4.9405153 4.9405153) with tilt (-2.534542e-15 -1.579464e-15 -3.1123214e-15) triclinic box = (-2.7892923e-07 -2.7892923e-07 -2.7892923e-07) to (4.9405153 4.9405153 4.9405153) with tilt (-2.5351766e-15 -1.579464e-15 -3.1123214e-15) triclinic box = (-2.7892923e-07 -2.7892923e-07 -2.7892923e-07) to (4.9405153 4.9405153 4.9405153) with tilt (-2.5351766e-15 -1.5798595e-15 -3.1123214e-15) triclinic box = (-2.7892923e-07 -2.7892923e-07 -2.7892923e-07) to (4.9405153 4.9405153 4.9405153) with tilt (-2.5351766e-15 -1.5798595e-15 -3.1131007e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18464268 estimated absolute RMS force accuracy = 1.788152e-05 estimated relative force accuracy = 1.2418028e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 231 0.0016790551 -13.351013 4439389.7 4439389.8 4439389.8 0.011625233 -0.083424776 0.035230972 -13.351013 4439389.7 4439389.8 4439389.8 0.011625233 -0.083424776 0.035230972 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74136 ave 74136 max 74136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74136 Ave neighs/atom = 3706.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7899905e-07 -2.7892923e-07 -2.7892923e-07) to (4.941752 4.9405153 4.9405153) with tilt (-2.5351766e-15 -1.5798595e-15 -3.1131007e-15) triclinic box = (-2.7899905e-07 -2.7899905e-07 -2.7892923e-07) to (4.941752 4.941752 4.9405153) with tilt (-2.5351766e-15 -1.5798595e-15 -3.1131007e-15) triclinic box = (-2.7899905e-07 -2.7899905e-07 -2.7899905e-07) to (4.941752 4.941752 4.941752) with tilt (-2.5351766e-15 -1.5798595e-15 -3.1131007e-15) triclinic box = (-2.7899905e-07 -2.7899905e-07 -2.7899905e-07) to (4.941752 4.941752 4.941752) with tilt (-2.5358112e-15 -1.5798595e-15 -3.1131007e-15) triclinic box = (-2.7899905e-07 -2.7899905e-07 -2.7899905e-07) to (4.941752 4.941752 4.941752) with tilt (-2.5358112e-15 -1.580255e-15 -3.1131007e-15) triclinic box = (-2.7899905e-07 -2.7899905e-07 -2.7899905e-07) to (4.941752 4.941752 4.941752) with tilt (-2.5358112e-15 -1.580255e-15 -3.1138799e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18464014 estimated absolute RMS force accuracy = 1.7879161e-05 estimated relative force accuracy = 1.241639e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0016694988 -13.350337 4431377.4 4431377.5 4431377.5 -0.041921771 -0.052539906 -0.01813294 -13.350337 4431377.4 4431377.5 4431377.5 -0.041921771 -0.052539906 -0.01813294 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73944 ave 73944 max 73944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73944 Ave neighs/atom = 3697.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7906887e-07 -2.7899905e-07 -2.7899905e-07) to (4.9429887 4.941752 4.941752) with tilt (-2.5358112e-15 -1.580255e-15 -3.1138799e-15) triclinic box = (-2.7906887e-07 -2.7906887e-07 -2.7899905e-07) to (4.9429887 4.9429887 4.941752) with tilt (-2.5358112e-15 -1.580255e-15 -3.1138799e-15) triclinic box = (-2.7906887e-07 -2.7906887e-07 -2.7906887e-07) to (4.9429887 4.9429887 4.9429887) with tilt (-2.5358112e-15 -1.580255e-15 -3.1138799e-15) triclinic box = (-2.7906887e-07 -2.7906887e-07 -2.7906887e-07) to (4.9429887 4.9429887 4.9429887) with tilt (-2.5364458e-15 -1.580255e-15 -3.1138799e-15) triclinic box = (-2.7906887e-07 -2.7906887e-07 -2.7906887e-07) to (4.9429887 4.9429887 4.9429887) with tilt (-2.5364458e-15 -1.5806504e-15 -3.1138799e-15) triclinic box = (-2.7906887e-07 -2.7906887e-07 -2.7906887e-07) to (4.9429887 4.9429887 4.9429887) with tilt (-2.5364458e-15 -1.5806504e-15 -3.1146592e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846376 estimated absolute RMS force accuracy = 1.7876804e-05 estimated relative force accuracy = 1.2414753e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0016566307 -13.349656 4423387.5 4423387.6 4423387.5 -0.068510721 -0.035569411 0.097193752 -13.349656 4423387.5 4423387.6 4423387.5 -0.068510721 -0.035569411 0.097193752 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73944 ave 73944 max 73944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73944 Ave neighs/atom = 3697.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7913869e-07 -2.7906887e-07 -2.7906887e-07) to (4.9442254 4.9429887 4.9429887) with tilt (-2.5364458e-15 -1.5806504e-15 -3.1146592e-15) triclinic box = (-2.7913869e-07 -2.7913869e-07 -2.7906887e-07) to (4.9442254 4.9442254 4.9429887) with tilt (-2.5364458e-15 -1.5806504e-15 -3.1146592e-15) triclinic box = (-2.7913869e-07 -2.7913869e-07 -2.7913869e-07) to (4.9442254 4.9442254 4.9442254) with tilt (-2.5364458e-15 -1.5806504e-15 -3.1146592e-15) triclinic box = (-2.7913869e-07 -2.7913869e-07 -2.7913869e-07) to (4.9442254 4.9442254 4.9442254) with tilt (-2.5370804e-15 -1.5806504e-15 -3.1146592e-15) triclinic box = (-2.7913869e-07 -2.7913869e-07 -2.7913869e-07) to (4.9442254 4.9442254 4.9442254) with tilt (-2.5370804e-15 -1.5810459e-15 -3.1146592e-15) triclinic box = (-2.7913869e-07 -2.7913869e-07 -2.7913869e-07) to (4.9442254 4.9442254 4.9442254) with tilt (-2.5370804e-15 -1.5810459e-15 -3.1154384e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18463506 estimated absolute RMS force accuracy = 1.7874449e-05 estimated relative force accuracy = 1.2413118e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0016463103 -13.348972 4415408.1 4415408.1 4415408.1 0.06197985 -0.0093703046 0.028493429 -13.348972 4415408.1 4415408.1 4415408.1 0.06197985 -0.0093703046 0.028493429 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7920851e-07 -2.7913869e-07 -2.7913869e-07) to (4.945462 4.9442254 4.9442254) with tilt (-2.5370804e-15 -1.5810459e-15 -3.1154384e-15) triclinic box = (-2.7920851e-07 -2.7920851e-07 -2.7913869e-07) to (4.945462 4.945462 4.9442254) with tilt (-2.5370804e-15 -1.5810459e-15 -3.1154384e-15) triclinic box = (-2.7920851e-07 -2.7920851e-07 -2.7920851e-07) to (4.945462 4.945462 4.945462) with tilt (-2.5370804e-15 -1.5810459e-15 -3.1154384e-15) triclinic box = (-2.7920851e-07 -2.7920851e-07 -2.7920851e-07) to (4.945462 4.945462 4.945462) with tilt (-2.537715e-15 -1.5810459e-15 -3.1154384e-15) triclinic box = (-2.7920851e-07 -2.7920851e-07 -2.7920851e-07) to (4.945462 4.945462 4.945462) with tilt (-2.537715e-15 -1.5814413e-15 -3.1154384e-15) triclinic box = (-2.7920851e-07 -2.7920851e-07 -2.7920851e-07) to (4.945462 4.945462 4.945462) with tilt (-2.537715e-15 -1.5814413e-15 -3.1162177e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18463252 estimated absolute RMS force accuracy = 1.7872096e-05 estimated relative force accuracy = 1.2411483e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0016343677 -13.348286 4407442.4 4407442.3 4407442.4 0.040440957 0.016572314 0.068681722 -13.348286 4407442.4 4407442.3 4407442.4 0.040440957 0.016572314 0.068681722 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7927833e-07 -2.7920851e-07 -2.7920851e-07) to (4.9466987 4.945462 4.945462) with tilt (-2.537715e-15 -1.5814413e-15 -3.1162177e-15) triclinic box = (-2.7927833e-07 -2.7927833e-07 -2.7920851e-07) to (4.9466987 4.9466987 4.945462) with tilt (-2.537715e-15 -1.5814413e-15 -3.1162177e-15) triclinic box = (-2.7927833e-07 -2.7927833e-07 -2.7927833e-07) to (4.9466987 4.9466987 4.9466987) with tilt (-2.537715e-15 -1.5814413e-15 -3.1162177e-15) triclinic box = (-2.7927833e-07 -2.7927833e-07 -2.7927833e-07) to (4.9466987 4.9466987 4.9466987) with tilt (-2.5383495e-15 -1.5814413e-15 -3.1162177e-15) triclinic box = (-2.7927833e-07 -2.7927833e-07 -2.7927833e-07) to (4.9466987 4.9466987 4.9466987) with tilt (-2.5383495e-15 -1.5818368e-15 -3.1162177e-15) triclinic box = (-2.7927833e-07 -2.7927833e-07 -2.7927833e-07) to (4.9466987 4.9466987 4.9466987) with tilt (-2.5383495e-15 -1.5818368e-15 -3.1169969e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462998 estimated absolute RMS force accuracy = 1.7869745e-05 estimated relative force accuracy = 1.2409851e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0016231758 -13.347601 4399494.5 4399494.4 4399494.5 0.038848514 0.04629512 -0.035739695 -13.347601 4399494.5 4399494.4 4399494.5 0.038848514 0.04629512 -0.035739695 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7934815e-07 -2.7927833e-07 -2.7927833e-07) to (4.9479354 4.9466987 4.9466987) with tilt (-2.5383495e-15 -1.5818368e-15 -3.1169969e-15) triclinic box = (-2.7934815e-07 -2.7934815e-07 -2.7927833e-07) to (4.9479354 4.9479354 4.9466987) with tilt (-2.5383495e-15 -1.5818368e-15 -3.1169969e-15) triclinic box = (-2.7934815e-07 -2.7934815e-07 -2.7934815e-07) to (4.9479354 4.9479354 4.9479354) with tilt (-2.5383495e-15 -1.5818368e-15 -3.1169969e-15) triclinic box = (-2.7934815e-07 -2.7934815e-07 -2.7934815e-07) to (4.9479354 4.9479354 4.9479354) with tilt (-2.5389841e-15 -1.5818368e-15 -3.1169969e-15) triclinic box = (-2.7934815e-07 -2.7934815e-07 -2.7934815e-07) to (4.9479354 4.9479354 4.9479354) with tilt (-2.5389841e-15 -1.5822322e-15 -3.1169969e-15) triclinic box = (-2.7934815e-07 -2.7934815e-07 -2.7934815e-07) to (4.9479354 4.9479354 4.9479354) with tilt (-2.5389841e-15 -1.5822322e-15 -3.1177762e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462744 estimated absolute RMS force accuracy = 1.7867396e-05 estimated relative force accuracy = 1.240822e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.001612599 -13.346901 4391562.2 4391562.1 4391562.2 -0.019617073 0.0078502657 0.025700041 -13.346901 4391562.2 4391562.1 4391562.2 -0.019617073 0.0078502657 0.025700041 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73560 ave 73560 max 73560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73560 Ave neighs/atom = 3678 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7941797e-07 -2.7934815e-07 -2.7934815e-07) to (4.9491721 4.9479354 4.9479354) with tilt (-2.5389841e-15 -1.5822322e-15 -3.1177762e-15) triclinic box = (-2.7941797e-07 -2.7941797e-07 -2.7934815e-07) to (4.9491721 4.9491721 4.9479354) with tilt (-2.5389841e-15 -1.5822322e-15 -3.1177762e-15) triclinic box = (-2.7941797e-07 -2.7941797e-07 -2.7941797e-07) to (4.9491721 4.9491721 4.9491721) with tilt (-2.5389841e-15 -1.5822322e-15 -3.1177762e-15) triclinic box = (-2.7941797e-07 -2.7941797e-07 -2.7941797e-07) to (4.9491721 4.9491721 4.9491721) with tilt (-2.5396187e-15 -1.5822322e-15 -3.1177762e-15) triclinic box = (-2.7941797e-07 -2.7941797e-07 -2.7941797e-07) to (4.9491721 4.9491721 4.9491721) with tilt (-2.5396187e-15 -1.5826277e-15 -3.1177762e-15) triclinic box = (-2.7941797e-07 -2.7941797e-07 -2.7941797e-07) to (4.9491721 4.9491721 4.9491721) with tilt (-2.5396187e-15 -1.5826277e-15 -3.1185554e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846249 estimated absolute RMS force accuracy = 1.7865049e-05 estimated relative force accuracy = 1.240659e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0016002773 -13.346214 4383641.1 4383641 4383641 0.01304236 -0.034279259 0.051890632 -13.346214 4383641.1 4383641 4383641 0.01304236 -0.034279259 0.051890632 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73560 ave 73560 max 73560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73560 Ave neighs/atom = 3678 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7948779e-07 -2.7941797e-07 -2.7941797e-07) to (4.9504087 4.9491721 4.9491721) with tilt (-2.5396187e-15 -1.5826277e-15 -3.1185554e-15) triclinic box = (-2.7948779e-07 -2.7948779e-07 -2.7941797e-07) to (4.9504087 4.9504087 4.9491721) with tilt (-2.5396187e-15 -1.5826277e-15 -3.1185554e-15) triclinic box = (-2.7948779e-07 -2.7948779e-07 -2.7948779e-07) to (4.9504087 4.9504087 4.9504087) with tilt (-2.5396187e-15 -1.5826277e-15 -3.1185554e-15) triclinic box = (-2.7948779e-07 -2.7948779e-07 -2.7948779e-07) to (4.9504087 4.9504087 4.9504087) with tilt (-2.5402533e-15 -1.5826277e-15 -3.1185554e-15) triclinic box = (-2.7948779e-07 -2.7948779e-07 -2.7948779e-07) to (4.9504087 4.9504087 4.9504087) with tilt (-2.5402533e-15 -1.5830232e-15 -3.1185554e-15) triclinic box = (-2.7948779e-07 -2.7948779e-07 -2.7948779e-07) to (4.9504087 4.9504087 4.9504087) with tilt (-2.5402533e-15 -1.5830232e-15 -3.1193347e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462236 estimated absolute RMS force accuracy = 1.7862704e-05 estimated relative force accuracy = 1.2404962e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0015917 -13.345505 4375742.1 4375742.3 4375742.1 -0.036185008 -0.019450112 0.045603437 -13.345505 4375742.1 4375742.3 4375742.1 -0.036185008 -0.019450112 0.045603437 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73464 ave 73464 max 73464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73464 Ave neighs/atom = 3673.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7955761e-07 -2.7948779e-07 -2.7948779e-07) to (4.9516454 4.9504087 4.9504087) with tilt (-2.5402533e-15 -1.5830232e-15 -3.1193347e-15) triclinic box = (-2.7955761e-07 -2.7955761e-07 -2.7948779e-07) to (4.9516454 4.9516454 4.9504087) with tilt (-2.5402533e-15 -1.5830232e-15 -3.1193347e-15) triclinic box = (-2.7955761e-07 -2.7955761e-07 -2.7955761e-07) to (4.9516454 4.9516454 4.9516454) with tilt (-2.5402533e-15 -1.5830232e-15 -3.1193347e-15) triclinic box = (-2.7955761e-07 -2.7955761e-07 -2.7955761e-07) to (4.9516454 4.9516454 4.9516454) with tilt (-2.5408879e-15 -1.5830232e-15 -3.1193347e-15) triclinic box = (-2.7955761e-07 -2.7955761e-07 -2.7955761e-07) to (4.9516454 4.9516454 4.9516454) with tilt (-2.5408879e-15 -1.5834186e-15 -3.1193347e-15) triclinic box = (-2.7955761e-07 -2.7955761e-07 -2.7955761e-07) to (4.9516454 4.9516454 4.9516454) with tilt (-2.5408879e-15 -1.5834186e-15 -3.1201139e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18461983 estimated absolute RMS force accuracy = 1.7860362e-05 estimated relative force accuracy = 1.2403335e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0015804185 -13.344794 4367860.8 4367860.8 4367860.8 0.053713999 0.026905845 0.050713903 -13.344794 4367860.8 4367860.8 4367860.8 0.053713999 0.026905845 0.050713903 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73464 ave 73464 max 73464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73464 Ave neighs/atom = 3673.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7962743e-07 -2.7955761e-07 -2.7955761e-07) to (4.9528821 4.9516454 4.9516454) with tilt (-2.5408879e-15 -1.5834186e-15 -3.1201139e-15) triclinic box = (-2.7962743e-07 -2.7962743e-07 -2.7955761e-07) to (4.9528821 4.9528821 4.9516454) with tilt (-2.5408879e-15 -1.5834186e-15 -3.1201139e-15) triclinic box = (-2.7962743e-07 -2.7962743e-07 -2.7962743e-07) to (4.9528821 4.9528821 4.9528821) with tilt (-2.5408879e-15 -1.5834186e-15 -3.1201139e-15) triclinic box = (-2.7962743e-07 -2.7962743e-07 -2.7962743e-07) to (4.9528821 4.9528821 4.9528821) with tilt (-2.5415225e-15 -1.5834186e-15 -3.1201139e-15) triclinic box = (-2.7962743e-07 -2.7962743e-07 -2.7962743e-07) to (4.9528821 4.9528821 4.9528821) with tilt (-2.5415225e-15 -1.5838141e-15 -3.1201139e-15) triclinic box = (-2.7962743e-07 -2.7962743e-07 -2.7962743e-07) to (4.9528821 4.9528821 4.9528821) with tilt (-2.5415225e-15 -1.5838141e-15 -3.1208932e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18461729 estimated absolute RMS force accuracy = 1.7858021e-05 estimated relative force accuracy = 1.2401709e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0015680521 -13.344103 4359986.6 4359986.8 4359986.6 0.001467646 -0.0033307781 -0.030397277 -13.344103 4359986.6 4359986.8 4359986.6 0.001467646 -0.0033307781 -0.030397277 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73464 ave 73464 max 73464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73464 Ave neighs/atom = 3673.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7969725e-07 -2.7962743e-07 -2.7962743e-07) to (4.9541188 4.9528821 4.9528821) with tilt (-2.5415225e-15 -1.5838141e-15 -3.1208932e-15) triclinic box = (-2.7969725e-07 -2.7969725e-07 -2.7962743e-07) to (4.9541188 4.9541188 4.9528821) with tilt (-2.5415225e-15 -1.5838141e-15 -3.1208932e-15) triclinic box = (-2.7969725e-07 -2.7969725e-07 -2.7969725e-07) to (4.9541188 4.9541188 4.9541188) with tilt (-2.5415225e-15 -1.5838141e-15 -3.1208932e-15) triclinic box = (-2.7969725e-07 -2.7969725e-07 -2.7969725e-07) to (4.9541188 4.9541188 4.9541188) with tilt (-2.5421571e-15 -1.5838141e-15 -3.1208932e-15) triclinic box = (-2.7969725e-07 -2.7969725e-07 -2.7969725e-07) to (4.9541188 4.9541188 4.9541188) with tilt (-2.5421571e-15 -1.5842095e-15 -3.1208932e-15) triclinic box = (-2.7969725e-07 -2.7969725e-07 -2.7969725e-07) to (4.9541188 4.9541188 4.9541188) with tilt (-2.5421571e-15 -1.5842095e-15 -3.1216724e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18461476 estimated absolute RMS force accuracy = 1.7855682e-05 estimated relative force accuracy = 1.2400085e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0015586492 -13.343382 4352133.9 4352133.9 4352133.9 0.0043960959 -0.034256592 0.079499732 -13.343382 4352133.9 4352133.9 4352133.9 0.0043960959 -0.034256592 0.079499732 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73464 ave 73464 max 73464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73464 Ave neighs/atom = 3673.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7976707e-07 -2.7969725e-07 -2.7969725e-07) to (4.9553554 4.9541188 4.9541188) with tilt (-2.5421571e-15 -1.5842095e-15 -3.1216724e-15) triclinic box = (-2.7976707e-07 -2.7976707e-07 -2.7969725e-07) to (4.9553554 4.9553554 4.9541188) with tilt (-2.5421571e-15 -1.5842095e-15 -3.1216724e-15) triclinic box = (-2.7976707e-07 -2.7976707e-07 -2.7976707e-07) to (4.9553554 4.9553554 4.9553554) with tilt (-2.5421571e-15 -1.5842095e-15 -3.1216724e-15) triclinic box = (-2.7976707e-07 -2.7976707e-07 -2.7976707e-07) to (4.9553554 4.9553554 4.9553554) with tilt (-2.5427917e-15 -1.5842095e-15 -3.1216724e-15) triclinic box = (-2.7976707e-07 -2.7976707e-07 -2.7976707e-07) to (4.9553554 4.9553554 4.9553554) with tilt (-2.5427917e-15 -1.584605e-15 -3.1216724e-15) triclinic box = (-2.7976707e-07 -2.7976707e-07 -2.7976707e-07) to (4.9553554 4.9553554 4.9553554) with tilt (-2.5427917e-15 -1.584605e-15 -3.1224517e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18461222 estimated absolute RMS force accuracy = 1.7853345e-05 estimated relative force accuracy = 1.2398462e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0015972347 -13.342662 4344297.5 4344297.6 4344297.6 0.065231437 -0.034256693 0.036816931 -13.342662 4344297.5 4344297.6 4344297.6 0.065231437 -0.034256693 0.036816931 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73416 ave 73416 max 73416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73416 Ave neighs/atom = 3670.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7983689e-07 -2.7976707e-07 -2.7976707e-07) to (4.9565921 4.9553554 4.9553554) with tilt (-2.5427917e-15 -1.584605e-15 -3.1224517e-15) triclinic box = (-2.7983689e-07 -2.7983688e-07 -2.7976707e-07) to (4.9565921 4.9565921 4.9553554) with tilt (-2.5427917e-15 -1.584605e-15 -3.1224517e-15) triclinic box = (-2.7983689e-07 -2.7983688e-07 -2.7983689e-07) to (4.9565921 4.9565921 4.9565921) with tilt (-2.5427917e-15 -1.584605e-15 -3.1224517e-15) triclinic box = (-2.7983689e-07 -2.7983688e-07 -2.7983689e-07) to (4.9565921 4.9565921 4.9565921) with tilt (-2.5434262e-15 -1.584605e-15 -3.1224517e-15) triclinic box = (-2.7983689e-07 -2.7983688e-07 -2.7983689e-07) to (4.9565921 4.9565921 4.9565921) with tilt (-2.5434262e-15 -1.5850005e-15 -3.1224517e-15) triclinic box = (-2.7983689e-07 -2.7983688e-07 -2.7983689e-07) to (4.9565921 4.9565921 4.9565921) with tilt (-2.5434262e-15 -1.5850005e-15 -3.1232309e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18460969 estimated absolute RMS force accuracy = 1.7851011e-05 estimated relative force accuracy = 1.2396841e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0016568018 -13.341957 4336472.9 4336472.9 4336472.9 -0.009491737 -0.077306772 0.065920112 -13.341957 4336472.9 4336472.9 4336472.9 -0.009491737 -0.077306772 0.065920112 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73416 ave 73416 max 73416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73416 Ave neighs/atom = 3670.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7990671e-07 -2.7983688e-07 -2.7983689e-07) to (4.9578288 4.9565921 4.9565921) with tilt (-2.5434262e-15 -1.5850005e-15 -3.1232309e-15) triclinic box = (-2.7990671e-07 -2.799067e-07 -2.7983689e-07) to (4.9578288 4.9578288 4.9565921) with tilt (-2.5434262e-15 -1.5850005e-15 -3.1232309e-15) triclinic box = (-2.7990671e-07 -2.799067e-07 -2.799067e-07) to (4.9578288 4.9578288 4.9578288) with tilt (-2.5434262e-15 -1.5850005e-15 -3.1232309e-15) triclinic box = (-2.7990671e-07 -2.799067e-07 -2.799067e-07) to (4.9578288 4.9578288 4.9578288) with tilt (-2.5440608e-15 -1.5850005e-15 -3.1232309e-15) triclinic box = (-2.7990671e-07 -2.799067e-07 -2.799067e-07) to (4.9578288 4.9578288 4.9578288) with tilt (-2.5440608e-15 -1.5853959e-15 -3.1232309e-15) triclinic box = (-2.7990671e-07 -2.799067e-07 -2.799067e-07) to (4.9578288 4.9578288 4.9578288) with tilt (-2.5440608e-15 -1.5853959e-15 -3.1240102e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18460715 estimated absolute RMS force accuracy = 1.7848678e-05 estimated relative force accuracy = 1.2395221e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017102962 -13.341235 4328659 4328658.9 4328659.1 -0.045808181 -0.035092914 0.10353072 -13.341235 4328659 4328658.9 4328659.1 -0.045808181 -0.035092914 0.10353072 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73368 ave 73368 max 73368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73368 Ave neighs/atom = 3668.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7997653e-07 -2.799067e-07 -2.799067e-07) to (4.9590655 4.9578288 4.9578288) with tilt (-2.5440608e-15 -1.5853959e-15 -3.1240102e-15) triclinic box = (-2.7997653e-07 -2.7997652e-07 -2.799067e-07) to (4.9590655 4.9590655 4.9578288) with tilt (-2.5440608e-15 -1.5853959e-15 -3.1240102e-15) triclinic box = (-2.7997653e-07 -2.7997652e-07 -2.7997652e-07) to (4.9590655 4.9590655 4.9590655) with tilt (-2.5440608e-15 -1.5853959e-15 -3.1240102e-15) triclinic box = (-2.7997653e-07 -2.7997652e-07 -2.7997652e-07) to (4.9590655 4.9590655 4.9590655) with tilt (-2.5446954e-15 -1.5853959e-15 -3.1240102e-15) triclinic box = (-2.7997653e-07 -2.7997652e-07 -2.7997652e-07) to (4.9590655 4.9590655 4.9590655) with tilt (-2.5446954e-15 -1.5857914e-15 -3.1240102e-15) triclinic box = (-2.7997653e-07 -2.7997652e-07 -2.7997652e-07) to (4.9590655 4.9590655 4.9590655) with tilt (-2.5446954e-15 -1.5857914e-15 -3.1247894e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18460462 estimated absolute RMS force accuracy = 1.7846348e-05 estimated relative force accuracy = 1.2393602e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0017713897 -13.340514 4320868.4 4320868.4 4320868.4 0.037719971 -0.024668028 -0.0278492 -13.340514 4320868.4 4320868.4 4320868.4 0.037719971 -0.024668028 -0.0278492 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73368 ave 73368 max 73368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73368 Ave neighs/atom = 3668.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8004635e-07 -2.7997652e-07 -2.7997652e-07) to (4.9603021 4.9590655 4.9590655) with tilt (-2.5446954e-15 -1.5857914e-15 -3.1247894e-15) triclinic box = (-2.8004635e-07 -2.8004634e-07 -2.7997652e-07) to (4.9603021 4.9603021 4.9590655) with tilt (-2.5446954e-15 -1.5857914e-15 -3.1247894e-15) triclinic box = (-2.8004635e-07 -2.8004634e-07 -2.8004634e-07) to (4.9603021 4.9603021 4.9603021) with tilt (-2.5446954e-15 -1.5857914e-15 -3.1247894e-15) triclinic box = (-2.8004635e-07 -2.8004634e-07 -2.8004634e-07) to (4.9603021 4.9603021 4.9603021) with tilt (-2.54533e-15 -1.5857914e-15 -3.1247894e-15) triclinic box = (-2.8004635e-07 -2.8004634e-07 -2.8004634e-07) to (4.9603021 4.9603021 4.9603021) with tilt (-2.54533e-15 -1.5861868e-15 -3.1247894e-15) triclinic box = (-2.8004635e-07 -2.8004634e-07 -2.8004634e-07) to (4.9603021 4.9603021 4.9603021) with tilt (-2.54533e-15 -1.5861868e-15 -3.1255687e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18460209 estimated absolute RMS force accuracy = 1.7844019e-05 estimated relative force accuracy = 1.2391985e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0018253118 -13.339778 4313092.6 4313092.5 4313092.6 0.0026987286 -0.021640075 -0.033979014 -13.339778 4313092.6 4313092.5 4313092.6 0.0026987286 -0.021640075 -0.033979014 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73368 ave 73368 max 73368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73368 Ave neighs/atom = 3668.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8011617e-07 -2.8004634e-07 -2.8004634e-07) to (4.9615388 4.9603021 4.9603021) with tilt (-2.54533e-15 -1.5861868e-15 -3.1255687e-15) triclinic box = (-2.8011617e-07 -2.8011616e-07 -2.8004634e-07) to (4.9615388 4.9615388 4.9603021) with tilt (-2.54533e-15 -1.5861868e-15 -3.1255687e-15) triclinic box = (-2.8011617e-07 -2.8011616e-07 -2.8011616e-07) to (4.9615388 4.9615388 4.9615388) with tilt (-2.54533e-15 -1.5861868e-15 -3.1255687e-15) triclinic box = (-2.8011617e-07 -2.8011616e-07 -2.8011616e-07) to (4.9615388 4.9615388 4.9615388) with tilt (-2.5459646e-15 -1.5861868e-15 -3.1255687e-15) triclinic box = (-2.8011617e-07 -2.8011616e-07 -2.8011616e-07) to (4.9615388 4.9615388 4.9615388) with tilt (-2.5459646e-15 -1.5865823e-15 -3.1255687e-15) triclinic box = (-2.8011617e-07 -2.8011616e-07 -2.8011616e-07) to (4.9615388 4.9615388 4.9615388) with tilt (-2.5459646e-15 -1.5865823e-15 -3.1263479e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18459956 estimated absolute RMS force accuracy = 1.7841692e-05 estimated relative force accuracy = 1.239037e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0018856919 -13.339051 4305328.5 4305328.6 4305328.5 -0.025743875 0.13738853 0.03654631 -13.339051 4305328.5 4305328.6 4305328.5 -0.025743875 0.13738853 0.03654631 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73368 ave 73368 max 73368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73368 Ave neighs/atom = 3668.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8018599e-07 -2.8011616e-07 -2.8011616e-07) to (4.9627755 4.9615388 4.9615388) with tilt (-2.5459646e-15 -1.5865823e-15 -3.1263479e-15) triclinic box = (-2.8018599e-07 -2.8018598e-07 -2.8011616e-07) to (4.9627755 4.9627755 4.9615388) with tilt (-2.5459646e-15 -1.5865823e-15 -3.1263479e-15) triclinic box = (-2.8018599e-07 -2.8018598e-07 -2.8018598e-07) to (4.9627755 4.9627755 4.9627755) with tilt (-2.5459646e-15 -1.5865823e-15 -3.1263479e-15) triclinic box = (-2.8018599e-07 -2.8018598e-07 -2.8018598e-07) to (4.9627755 4.9627755 4.9627755) with tilt (-2.5465992e-15 -1.5865823e-15 -3.1263479e-15) triclinic box = (-2.8018599e-07 -2.8018598e-07 -2.8018598e-07) to (4.9627755 4.9627755 4.9627755) with tilt (-2.5465992e-15 -1.5869778e-15 -3.1263479e-15) triclinic box = (-2.8018599e-07 -2.8018598e-07 -2.8018598e-07) to (4.9627755 4.9627755 4.9627755) with tilt (-2.5465992e-15 -1.5869778e-15 -3.1271272e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18459702 estimated absolute RMS force accuracy = 1.7839368e-05 estimated relative force accuracy = 1.2388755e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0019432621 -13.33832 4297582.4 4297582.5 4297582.5 -0.016777087 -0.069692211 -0.028835714 -13.33832 4297582.4 4297582.5 4297582.5 -0.016777087 -0.069692211 -0.028835714 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73080 ave 73080 max 73080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73080 Ave neighs/atom = 3654 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8025581e-07 -2.8018598e-07 -2.8018598e-07) to (4.9640122 4.9627755 4.9627755) with tilt (-2.5465992e-15 -1.5869778e-15 -3.1271272e-15) triclinic box = (-2.8025581e-07 -2.802558e-07 -2.8018598e-07) to (4.9640122 4.9640122 4.9627755) with tilt (-2.5465992e-15 -1.5869778e-15 -3.1271272e-15) triclinic box = (-2.8025581e-07 -2.802558e-07 -2.802558e-07) to (4.9640122 4.9640122 4.9640122) with tilt (-2.5465992e-15 -1.5869778e-15 -3.1271272e-15) triclinic box = (-2.8025581e-07 -2.802558e-07 -2.802558e-07) to (4.9640122 4.9640122 4.9640122) with tilt (-2.5472338e-15 -1.5869778e-15 -3.1271272e-15) triclinic box = (-2.8025581e-07 -2.802558e-07 -2.802558e-07) to (4.9640122 4.9640122 4.9640122) with tilt (-2.5472338e-15 -1.5873732e-15 -3.1271272e-15) triclinic box = (-2.8025581e-07 -2.802558e-07 -2.802558e-07) to (4.9640122 4.9640122 4.9640122) with tilt (-2.5472338e-15 -1.5873732e-15 -3.1279064e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18459449 estimated absolute RMS force accuracy = 1.7837045e-05 estimated relative force accuracy = 1.2387142e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0019956636 -13.337571 4289853.1 4289853 4289853.1 0.056615363 -0.039620735 0.052595413 -13.337571 4289853.1 4289853 4289853.1 0.056615363 -0.039620735 0.052595413 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73032 ave 73032 max 73032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73032 Ave neighs/atom = 3651.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8032563e-07 -2.802558e-07 -2.802558e-07) to (4.9652488 4.9640122 4.9640122) with tilt (-2.5472338e-15 -1.5873732e-15 -3.1279064e-15) triclinic box = (-2.8032563e-07 -2.8032562e-07 -2.802558e-07) to (4.9652488 4.9652488 4.9640122) with tilt (-2.5472338e-15 -1.5873732e-15 -3.1279064e-15) triclinic box = (-2.8032563e-07 -2.8032562e-07 -2.8032562e-07) to (4.9652488 4.9652488 4.9652488) with tilt (-2.5472338e-15 -1.5873732e-15 -3.1279064e-15) triclinic box = (-2.8032563e-07 -2.8032562e-07 -2.8032562e-07) to (4.9652488 4.9652488 4.9652488) with tilt (-2.5478684e-15 -1.5873732e-15 -3.1279064e-15) triclinic box = (-2.8032563e-07 -2.8032562e-07 -2.8032562e-07) to (4.9652488 4.9652488 4.9652488) with tilt (-2.5478684e-15 -1.5877687e-15 -3.1279064e-15) triclinic box = (-2.8032563e-07 -2.8032562e-07 -2.8032562e-07) to (4.9652488 4.9652488 4.9652488) with tilt (-2.5478684e-15 -1.5877687e-15 -3.1286857e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18459196 estimated absolute RMS force accuracy = 1.7834725e-05 estimated relative force accuracy = 1.2385531e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0020563705 -13.336833 4282132.9 4282132.9 4282133 0.011066553 -0.031953753 0.065958172 -13.336833 4282132.9 4282132.9 4282133 0.011066553 -0.031953753 0.065958172 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72648 ave 72648 max 72648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72648 Ave neighs/atom = 3632.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8039544e-07 -2.8032562e-07 -2.8032562e-07) to (4.9664855 4.9652488 4.9652488) with tilt (-2.5478684e-15 -1.5877687e-15 -3.1286857e-15) triclinic box = (-2.8039544e-07 -2.8039544e-07 -2.8032562e-07) to (4.9664855 4.9664855 4.9652488) with tilt (-2.5478684e-15 -1.5877687e-15 -3.1286857e-15) triclinic box = (-2.8039544e-07 -2.8039544e-07 -2.8039544e-07) to (4.9664855 4.9664855 4.9664855) with tilt (-2.5478684e-15 -1.5877687e-15 -3.1286857e-15) triclinic box = (-2.8039544e-07 -2.8039544e-07 -2.8039544e-07) to (4.9664855 4.9664855 4.9664855) with tilt (-2.5485029e-15 -1.5877687e-15 -3.1286857e-15) triclinic box = (-2.8039544e-07 -2.8039544e-07 -2.8039544e-07) to (4.9664855 4.9664855 4.9664855) with tilt (-2.5485029e-15 -1.5881641e-15 -3.1286857e-15) triclinic box = (-2.8039544e-07 -2.8039544e-07 -2.8039544e-07) to (4.9664855 4.9664855 4.9664855) with tilt (-2.5485029e-15 -1.5881641e-15 -3.1294649e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18458943 estimated absolute RMS force accuracy = 1.7832406e-05 estimated relative force accuracy = 1.2383921e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0021133047 -13.33609 4274432.6 4274432.6 4274432.7 0.048938469 0.019599458 -0.0027695131 -13.33609 4274432.6 4274432.6 4274432.7 0.048938469 0.019599458 -0.0027695131 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72648 ave 72648 max 72648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72648 Ave neighs/atom = 3632.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8046526e-07 -2.8039544e-07 -2.8039544e-07) to (4.9677222 4.9664855 4.9664855) with tilt (-2.5485029e-15 -1.5881641e-15 -3.1294649e-15) triclinic box = (-2.8046526e-07 -2.8046526e-07 -2.8039544e-07) to (4.9677222 4.9677222 4.9664855) with tilt (-2.5485029e-15 -1.5881641e-15 -3.1294649e-15) triclinic box = (-2.8046526e-07 -2.8046526e-07 -2.8046526e-07) to (4.9677222 4.9677222 4.9677222) with tilt (-2.5485029e-15 -1.5881641e-15 -3.1294649e-15) triclinic box = (-2.8046526e-07 -2.8046526e-07 -2.8046526e-07) to (4.9677222 4.9677222 4.9677222) with tilt (-2.5491375e-15 -1.5881641e-15 -3.1294649e-15) triclinic box = (-2.8046526e-07 -2.8046526e-07 -2.8046526e-07) to (4.9677222 4.9677222 4.9677222) with tilt (-2.5491375e-15 -1.5885596e-15 -3.1294649e-15) triclinic box = (-2.8046526e-07 -2.8046526e-07 -2.8046526e-07) to (4.9677222 4.9677222 4.9677222) with tilt (-2.5491375e-15 -1.5885596e-15 -3.1302442e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845869 estimated absolute RMS force accuracy = 1.783009e-05 estimated relative force accuracy = 1.2382312e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0021687125 -13.335352 4266747.4 4266747.4 4266747.4 -0.016591466 -0.0019523275 0.0066386205 -13.335352 4266747.4 4266747.4 4266747.4 -0.016591466 -0.0019523275 0.0066386205 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72600 ave 72600 max 72600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72600 Ave neighs/atom = 3630 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8053508e-07 -2.8046526e-07 -2.8046526e-07) to (4.9689589 4.9677222 4.9677222) with tilt (-2.5491375e-15 -1.5885596e-15 -3.1302442e-15) triclinic box = (-2.8053508e-07 -2.8053508e-07 -2.8046526e-07) to (4.9689589 4.9689589 4.9677222) with tilt (-2.5491375e-15 -1.5885596e-15 -3.1302442e-15) triclinic box = (-2.8053508e-07 -2.8053508e-07 -2.8053508e-07) to (4.9689589 4.9689589 4.9689589) with tilt (-2.5491375e-15 -1.5885596e-15 -3.1302442e-15) triclinic box = (-2.8053508e-07 -2.8053508e-07 -2.8053508e-07) to (4.9689589 4.9689589 4.9689589) with tilt (-2.5497721e-15 -1.5885596e-15 -3.1302442e-15) triclinic box = (-2.8053508e-07 -2.8053508e-07 -2.8053508e-07) to (4.9689589 4.9689589 4.9689589) with tilt (-2.5497721e-15 -1.5889551e-15 -3.1302442e-15) triclinic box = (-2.8053508e-07 -2.8053508e-07 -2.8053508e-07) to (4.9689589 4.9689589 4.9689589) with tilt (-2.5497721e-15 -1.5889551e-15 -3.1310234e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18458438 estimated absolute RMS force accuracy = 1.7827775e-05 estimated relative force accuracy = 1.2380705e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0022228352 -13.33459 4259079.9 4259079.8 4259079.8 -0.040039337 0.010795279 0.097181467 -13.33459 4259079.9 4259079.8 4259079.8 -0.040039337 0.010795279 0.097181467 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72600 ave 72600 max 72600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72600 Ave neighs/atom = 3630 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.806049e-07 -2.8053508e-07 -2.8053508e-07) to (4.9701955 4.9689589 4.9689589) with tilt (-2.5497721e-15 -1.5889551e-15 -3.1310234e-15) triclinic box = (-2.806049e-07 -2.806049e-07 -2.8053508e-07) to (4.9701955 4.9701955 4.9689589) with tilt (-2.5497721e-15 -1.5889551e-15 -3.1310234e-15) triclinic box = (-2.806049e-07 -2.806049e-07 -2.806049e-07) to (4.9701955 4.9701955 4.9701955) with tilt (-2.5497721e-15 -1.5889551e-15 -3.1310234e-15) triclinic box = (-2.806049e-07 -2.806049e-07 -2.806049e-07) to (4.9701955 4.9701955 4.9701955) with tilt (-2.5504067e-15 -1.5889551e-15 -3.1310234e-15) triclinic box = (-2.806049e-07 -2.806049e-07 -2.806049e-07) to (4.9701955 4.9701955 4.9701955) with tilt (-2.5504067e-15 -1.5893505e-15 -3.1310234e-15) triclinic box = (-2.806049e-07 -2.806049e-07 -2.806049e-07) to (4.9701955 4.9701955 4.9701955) with tilt (-2.5504067e-15 -1.5893505e-15 -3.1318027e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18458185 estimated absolute RMS force accuracy = 1.7825463e-05 estimated relative force accuracy = 1.2379099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0022765825 -13.333826 4251426.4 4251426.5 4251426.5 0.06348843 0.023617005 -0.013565151 -13.333826 4251426.4 4251426.5 4251426.5 0.06348843 0.023617005 -0.013565151 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72600 ave 72600 max 72600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72600 Ave neighs/atom = 3630 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8067472e-07 -2.806049e-07 -2.806049e-07) to (4.9714322 4.9701955 4.9701955) with tilt (-2.5504067e-15 -1.5893505e-15 -3.1318027e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.806049e-07) to (4.9714322 4.9714322 4.9701955) with tilt (-2.5504067e-15 -1.5893505e-15 -3.1318027e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5504067e-15 -1.5893505e-15 -3.1318027e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.5893505e-15 -3.1318027e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.589746e-15 -3.1318027e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.589746e-15 -3.1325819e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457932 estimated absolute RMS force accuracy = 1.7823152e-05 estimated relative force accuracy = 1.2377494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0023315731 -13.33308 4243787.9 4243787.9 4243787.9 -0.020284758 0.052849913 0.015627037 -13.33308 4243787.9 4243787.9 4243787.9 -0.020284758 0.052849913 0.015627037 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4243787.8821810064837 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.589746e-15 -3.1325819e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.589746e-15 -3.1325819e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.589746e-15 -3.1325819e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.589746e-15 -3.1325819e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.589746e-15 -3.1325819e-15) triclinic box = (-2.8067472e-07 -2.8067472e-07 -2.8067472e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.5510413e-15 -1.589746e-15 -3.1325819e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457932 estimated absolute RMS force accuracy = 1.7823152e-05 estimated relative force accuracy = 1.2377494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 231 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0 -13.33308 4243787.9 4243787.9 4243787.9 -0.020284759 0.052849912 0.01562704 -13.33308 4243787.9 4243787.9 4243787.9 -0.020284759 0.052849912 0.01562704 233 0 -13.33308 4243787.7 4243787.7 4243787.7 -0.063472261 -0.018648252 0.022375827 -13.33308 4243787.7 4243787.7 4243787.7 -0.063472261 -0.018648252 0.022375827 Loop time of 0.0892517 on 1 procs for 2 steps with 20 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.3330795156698 -13.3330797493109 -13.3330797493109 Force two-norm initial, final = 563.70062 563.7006 Force max component initial, final = 325.45271 325.4527 Final line search alpha, max atom move = 5.8606017e-13 1.9073486e-10 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078064 | 0.078064 | 0.078064 | 0.0 | 87.47 Bond | 1.0831e-05 | 1.0831e-05 | 1.0831e-05 | 0.0 | 0.01 Kspace | 0.00017439 | 0.00017439 | 0.00017439 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046577 | 0.0046577 | 0.0046577 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.262e-06 | 6.262e-06 | 6.262e-06 | 0.0 | 0.01 Other | | 0.006338 | | | 7.10 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457932 estimated absolute RMS force accuracy = 1.7823152e-05 estimated relative force accuracy = 1.2377494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 233 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 233 0.0023324757 -13.33308 4243787 4243787.1 4243787.1 -0.063455604 -0.01857706 0.022293299 -13.33308 4243787 4243787.1 4243787.1 -0.063455604 -0.01857706 0.022293299 268 0.0016386273 -13.333083 4243793.1 4243793 4243793.1 -0.044672116 -0.063174449 -0.04311344 -13.333083 4243793.1 4243793 4243793.1 -0.044672116 -0.063174449 -0.04311344 Loop time of 0.0835139 on 1 procs for 35 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.3330797493152 -13.3330829279658 -13.3330833084468 Force two-norm initial, final = 0.013320551 0.0098548293 Force max component initial, final = 0.0023324757 0.0016386273 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078222 | 0.078222 | 0.078222 | 0.0 | 93.66 Bond | 9.808e-06 | 9.808e-06 | 9.808e-06 | 0.0 | 0.01 Kspace | 0.000178 | 0.000178 | 0.000178 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047261 | 0.0047261 | 0.0047261 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003784 | | | 0.45 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-2.943671e-07 -2.9584633e-07 -2.9584633e-07) to (4.9465751 4.9714322 4.9714322) with tilt (-2.6959613e-15 -1.2113585e-15 -3.0214383e-15) triclinic box = (-2.943671e-07 -2.943671e-07 -2.9584633e-07) to (4.9465751 4.9465751 4.9714322) with tilt (-2.6959613e-15 -1.2113585e-15 -3.0214383e-15) triclinic box = (-2.943671e-07 -2.943671e-07 -2.943671e-07) to (4.9465751 4.9465751 4.9465751) with tilt (-2.6959613e-15 -1.2113585e-15 -3.0214383e-15) triclinic box = (-2.943671e-07 -2.943671e-07 -2.943671e-07) to (4.9465751 4.9465751 4.9465751) with tilt (-2.6824815e-15 -1.2113585e-15 -3.0214383e-15) triclinic box = (-2.943671e-07 -2.943671e-07 -2.943671e-07) to (4.9465751 4.9465751 4.9465751) with tilt (-2.6824815e-15 -1.2053017e-15 -3.0214383e-15) triclinic box = (-2.943671e-07 -2.943671e-07 -2.943671e-07) to (4.9465751 4.9465751 4.9465751) with tilt (-2.6824815e-15 -1.2053017e-15 -3.0063311e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18463023 estimated absolute RMS force accuracy = 1.786998e-05 estimated relative force accuracy = 1.2410014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018815618 -13.347667 4400294.5 4400294.5 4400294.6 0.026595908 -0.0208727 0.16637686 -13.347667 4400294.5 4400294.5 4400294.6 0.026595908 -0.0208727 0.16637686 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73752 Ave neighs/atom = 3687.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9444106e-07 -2.943671e-07 -2.943671e-07) to (4.9478179 4.9465751 4.9465751) with tilt (-2.6824815e-15 -1.2053017e-15 -3.0063311e-15) triclinic box = (-2.9444106e-07 -2.9444106e-07 -2.943671e-07) to (4.9478179 4.9478179 4.9465751) with tilt (-2.6824815e-15 -1.2053017e-15 -3.0063311e-15) triclinic box = (-2.9444106e-07 -2.9444106e-07 -2.9444106e-07) to (4.9478179 4.9478179 4.9478179) with tilt (-2.6824815e-15 -1.2053017e-15 -3.0063311e-15) triclinic box = (-2.9444106e-07 -2.9444106e-07 -2.9444106e-07) to (4.9478179 4.9478179 4.9478179) with tilt (-2.6831555e-15 -1.2053017e-15 -3.0063311e-15) triclinic box = (-2.9444106e-07 -2.9444106e-07 -2.9444106e-07) to (4.9478179 4.9478179 4.9478179) with tilt (-2.6831555e-15 -1.2056045e-15 -3.0063311e-15) triclinic box = (-2.9444106e-07 -2.9444106e-07 -2.9444106e-07) to (4.9478179 4.9478179 4.9478179) with tilt (-2.6831555e-15 -1.2056045e-15 -3.0070864e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462768 estimated absolute RMS force accuracy = 1.7867619e-05 estimated relative force accuracy = 1.2408375e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018687881 -13.346973 4392320.2 4392320.3 4392320.3 0.10680047 -0.046741988 -0.057881078 -13.346973 4392320.2 4392320.3 4392320.3 0.10680047 -0.046741988 -0.057881078 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73560 ave 73560 max 73560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73560 Ave neighs/atom = 3678 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9451502e-07 -2.9444106e-07 -2.9444106e-07) to (4.9490608 4.9478179 4.9478179) with tilt (-2.6831555e-15 -1.2056045e-15 -3.0070864e-15) triclinic box = (-2.9451502e-07 -2.9451502e-07 -2.9444106e-07) to (4.9490608 4.9490608 4.9478179) with tilt (-2.6831555e-15 -1.2056045e-15 -3.0070864e-15) triclinic box = (-2.9451502e-07 -2.9451502e-07 -2.9451502e-07) to (4.9490608 4.9490608 4.9490608) with tilt (-2.6831555e-15 -1.2056045e-15 -3.0070864e-15) triclinic box = (-2.9451502e-07 -2.9451502e-07 -2.9451502e-07) to (4.9490608 4.9490608 4.9490608) with tilt (-2.6838295e-15 -1.2056045e-15 -3.0070864e-15) triclinic box = (-2.9451502e-07 -2.9451502e-07 -2.9451502e-07) to (4.9490608 4.9490608 4.9490608) with tilt (-2.6838295e-15 -1.2059074e-15 -3.0070864e-15) triclinic box = (-2.9451502e-07 -2.9451502e-07 -2.9451502e-07) to (4.9490608 4.9490608 4.9490608) with tilt (-2.6838295e-15 -1.2059074e-15 -3.0078418e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462513 estimated absolute RMS force accuracy = 1.786526e-05 estimated relative force accuracy = 1.2406736e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018557823 -13.346274 4384360.1 4384360.1 4384360.2 0.031283694 -2.7819615e-05 -0.016719861 -13.346274 4384360.1 4384360.1 4384360.2 0.031283694 -2.7819615e-05 -0.016719861 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73560 ave 73560 max 73560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73560 Ave neighs/atom = 3678 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9458898e-07 -2.9451502e-07 -2.9451502e-07) to (4.9503036 4.9490608 4.9490608) with tilt (-2.6838295e-15 -1.2059074e-15 -3.0078418e-15) triclinic box = (-2.9458898e-07 -2.9458898e-07 -2.9451502e-07) to (4.9503036 4.9503036 4.9490608) with tilt (-2.6838295e-15 -1.2059074e-15 -3.0078418e-15) triclinic box = (-2.9458898e-07 -2.9458898e-07 -2.9458898e-07) to (4.9503036 4.9503036 4.9503036) with tilt (-2.6838295e-15 -1.2059074e-15 -3.0078418e-15) triclinic box = (-2.9458898e-07 -2.9458898e-07 -2.9458898e-07) to (4.9503036 4.9503036 4.9503036) with tilt (-2.6845035e-15 -1.2059074e-15 -3.0078418e-15) triclinic box = (-2.9458898e-07 -2.9458898e-07 -2.9458898e-07) to (4.9503036 4.9503036 4.9503036) with tilt (-2.6845035e-15 -1.2062102e-15 -3.0078418e-15) triclinic box = (-2.9458898e-07 -2.9458898e-07 -2.9458898e-07) to (4.9503036 4.9503036 4.9503036) with tilt (-2.6845035e-15 -1.2062102e-15 -3.0085972e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462258 estimated absolute RMS force accuracy = 1.7862903e-05 estimated relative force accuracy = 1.24051e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018438718 -13.345568 4376417.7 4376417.5 4376417.6 0.02665621 0.0063895356 0.019993641 -13.345568 4376417.7 4376417.5 4376417.6 0.02665621 0.0063895356 0.019993641 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73464 ave 73464 max 73464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73464 Ave neighs/atom = 3673.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9466295e-07 -2.9458898e-07 -2.9458898e-07) to (4.9515465 4.9503036 4.9503036) with tilt (-2.6845035e-15 -1.2062102e-15 -3.0085972e-15) triclinic box = (-2.9466295e-07 -2.9466294e-07 -2.9458898e-07) to (4.9515465 4.9515465 4.9503036) with tilt (-2.6845035e-15 -1.2062102e-15 -3.0085972e-15) triclinic box = (-2.9466295e-07 -2.9466294e-07 -2.9466294e-07) to (4.9515465 4.9515465 4.9515465) with tilt (-2.6845035e-15 -1.2062102e-15 -3.0085972e-15) triclinic box = (-2.9466295e-07 -2.9466294e-07 -2.9466294e-07) to (4.9515465 4.9515465 4.9515465) with tilt (-2.6851775e-15 -1.2062102e-15 -3.0085972e-15) triclinic box = (-2.9466295e-07 -2.9466294e-07 -2.9466294e-07) to (4.9515465 4.9515465 4.9515465) with tilt (-2.6851775e-15 -1.2065131e-15 -3.0085972e-15) triclinic box = (-2.9466295e-07 -2.9466294e-07 -2.9466294e-07) to (4.9515465 4.9515465 4.9515465) with tilt (-2.6851775e-15 -1.2065131e-15 -3.0093525e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18462003 estimated absolute RMS force accuracy = 1.7860549e-05 estimated relative force accuracy = 1.2403465e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018325686 -13.344847 4368497.6 4368497.6 4368497.7 0.019199215 -0.07099664 0.014757082 -13.344847 4368497.6 4368497.6 4368497.7 0.019199215 -0.07099664 0.014757082 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73464 ave 73464 max 73464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73464 Ave neighs/atom = 3673.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9473691e-07 -2.9466294e-07 -2.9466294e-07) to (4.9527894 4.9515465 4.9515465) with tilt (-2.6851775e-15 -1.2065131e-15 -3.0093525e-15) triclinic box = (-2.9473691e-07 -2.947369e-07 -2.9466294e-07) to (4.9527894 4.9527894 4.9515465) with tilt (-2.6851775e-15 -1.2065131e-15 -3.0093525e-15) triclinic box = (-2.9473691e-07 -2.947369e-07 -2.947369e-07) to (4.9527894 4.9527894 4.9527894) with tilt (-2.6851775e-15 -1.2065131e-15 -3.0093525e-15) triclinic box = (-2.9473691e-07 -2.947369e-07 -2.947369e-07) to (4.9527894 4.9527894 4.9527894) with tilt (-2.6858515e-15 -1.2065131e-15 -3.0093525e-15) triclinic box = (-2.9473691e-07 -2.947369e-07 -2.947369e-07) to (4.9527894 4.9527894 4.9527894) with tilt (-2.6858515e-15 -1.2068159e-15 -3.0093525e-15) triclinic box = (-2.9473691e-07 -2.947369e-07 -2.947369e-07) to (4.9527894 4.9527894 4.9527894) with tilt (-2.6858515e-15 -1.2068159e-15 -3.0101079e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18461748 estimated absolute RMS force accuracy = 1.7858196e-05 estimated relative force accuracy = 1.2401831e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018195224 -13.344157 4360582.5 4360582.4 4360582.4 -0.059290373 0.040912668 -0.01669171 -13.344157 4360582.5 4360582.4 4360582.4 -0.059290373 0.040912668 -0.01669171 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73464 ave 73464 max 73464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73464 Ave neighs/atom = 3673.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9481087e-07 -2.947369e-07 -2.947369e-07) to (4.9540322 4.9527894 4.9527894) with tilt (-2.6858515e-15 -1.2068159e-15 -3.0101079e-15) triclinic box = (-2.9481087e-07 -2.9481087e-07 -2.947369e-07) to (4.9540322 4.9540322 4.9527894) with tilt (-2.6858515e-15 -1.2068159e-15 -3.0101079e-15) triclinic box = (-2.9481087e-07 -2.9481087e-07 -2.9481087e-07) to (4.9540322 4.9540322 4.9540322) with tilt (-2.6858515e-15 -1.2068159e-15 -3.0101079e-15) triclinic box = (-2.9481087e-07 -2.9481087e-07 -2.9481087e-07) to (4.9540322 4.9540322 4.9540322) with tilt (-2.6865255e-15 -1.2068159e-15 -3.0101079e-15) triclinic box = (-2.9481087e-07 -2.9481087e-07 -2.9481087e-07) to (4.9540322 4.9540322 4.9540322) with tilt (-2.6865255e-15 -1.2071187e-15 -3.0101079e-15) triclinic box = (-2.9481087e-07 -2.9481087e-07 -2.9481087e-07) to (4.9540322 4.9540322 4.9540322) with tilt (-2.6865255e-15 -1.2071187e-15 -3.0108632e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18461493 estimated absolute RMS force accuracy = 1.7855846e-05 estimated relative force accuracy = 1.2400199e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018079068 -13.343435 4352688.5 4352688.4 4352688.4 -0.0053770641 0.031668595 -0.044135263 -13.343435 4352688.5 4352688.4 4352688.4 -0.0053770641 0.031668595 -0.044135263 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73464 ave 73464 max 73464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73464 Ave neighs/atom = 3673.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9488483e-07 -2.9481087e-07 -2.9481087e-07) to (4.9552751 4.9540322 4.9540322) with tilt (-2.6865255e-15 -1.2071187e-15 -3.0108632e-15) triclinic box = (-2.9488483e-07 -2.9488483e-07 -2.9481087e-07) to (4.9552751 4.9552751 4.9540322) with tilt (-2.6865255e-15 -1.2071187e-15 -3.0108632e-15) triclinic box = (-2.9488483e-07 -2.9488483e-07 -2.9488483e-07) to (4.9552751 4.9552751 4.9552751) with tilt (-2.6865255e-15 -1.2071187e-15 -3.0108632e-15) triclinic box = (-2.9488483e-07 -2.9488483e-07 -2.9488483e-07) to (4.9552751 4.9552751 4.9552751) with tilt (-2.6871994e-15 -1.2071187e-15 -3.0108632e-15) triclinic box = (-2.9488483e-07 -2.9488483e-07 -2.9488483e-07) to (4.9552751 4.9552751 4.9552751) with tilt (-2.6871994e-15 -1.2074216e-15 -3.0108632e-15) triclinic box = (-2.9488483e-07 -2.9488483e-07 -2.9488483e-07) to (4.9552751 4.9552751 4.9552751) with tilt (-2.6871994e-15 -1.2074216e-15 -3.0116186e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18461239 estimated absolute RMS force accuracy = 1.7853497e-05 estimated relative force accuracy = 1.2398568e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017960182 -13.342705 4344812.8 4344812.6 4344812.7 -0.027793308 0.0093360432 -0.056506817 -13.342705 4344812.8 4344812.6 4344812.7 -0.027793308 0.0093360432 -0.056506817 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73416 ave 73416 max 73416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73416 Ave neighs/atom = 3670.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9495879e-07 -2.9488483e-07 -2.9488483e-07) to (4.9565179 4.9552751 4.9552751) with tilt (-2.6871994e-15 -1.2074216e-15 -3.0116186e-15) triclinic box = (-2.9495879e-07 -2.9495879e-07 -2.9488483e-07) to (4.9565179 4.9565179 4.9552751) with tilt (-2.6871994e-15 -1.2074216e-15 -3.0116186e-15) triclinic box = (-2.9495879e-07 -2.9495879e-07 -2.9495879e-07) to (4.9565179 4.9565179 4.9565179) with tilt (-2.6871994e-15 -1.2074216e-15 -3.0116186e-15) triclinic box = (-2.9495879e-07 -2.9495879e-07 -2.9495879e-07) to (4.9565179 4.9565179 4.9565179) with tilt (-2.6878734e-15 -1.2074216e-15 -3.0116186e-15) triclinic box = (-2.9495879e-07 -2.9495879e-07 -2.9495879e-07) to (4.9565179 4.9565179 4.9565179) with tilt (-2.6878734e-15 -1.2077244e-15 -3.0116186e-15) triclinic box = (-2.9495879e-07 -2.9495879e-07 -2.9495879e-07) to (4.9565179 4.9565179 4.9565179) with tilt (-2.6878734e-15 -1.2077244e-15 -3.012374e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18460984 estimated absolute RMS force accuracy = 1.7851151e-05 estimated relative force accuracy = 1.2396938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017832597 -13.342004 4336947.3 4336947.3 4336947.2 0.062039804 -0.025535839 0.088363824 -13.342004 4336947.3 4336947.3 4336947.2 0.062039804 -0.025535839 0.088363824 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73416 ave 73416 max 73416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73416 Ave neighs/atom = 3670.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9503275e-07 -2.9495879e-07 -2.9495879e-07) to (4.9577608 4.9565179 4.9565179) with tilt (-2.6878734e-15 -1.2077244e-15 -3.012374e-15) triclinic box = (-2.9503275e-07 -2.9503275e-07 -2.9495879e-07) to (4.9577608 4.9577608 4.9565179) with tilt (-2.6878734e-15 -1.2077244e-15 -3.012374e-15) triclinic box = (-2.9503275e-07 -2.9503275e-07 -2.9503275e-07) to (4.9577608 4.9577608 4.9577608) with tilt (-2.6878734e-15 -1.2077244e-15 -3.012374e-15) triclinic box = (-2.9503275e-07 -2.9503275e-07 -2.9503275e-07) to (4.9577608 4.9577608 4.9577608) with tilt (-2.6885474e-15 -1.2077244e-15 -3.012374e-15) triclinic box = (-2.9503275e-07 -2.9503275e-07 -2.9503275e-07) to (4.9577608 4.9577608 4.9577608) with tilt (-2.6885474e-15 -1.2080273e-15 -3.012374e-15) triclinic box = (-2.9503275e-07 -2.9503275e-07 -2.9503275e-07) to (4.9577608 4.9577608 4.9577608) with tilt (-2.6885474e-15 -1.2080273e-15 -3.0131293e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18460729 estimated absolute RMS force accuracy = 1.7848806e-05 estimated relative force accuracy = 1.239531e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017718511 -13.341276 4329093.8 4329093.9 4329093.9 -0.0074323532 0.058900937 0.017135664 -13.341276 4329093.8 4329093.9 4329093.9 -0.0074323532 0.058900937 0.017135664 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73368 ave 73368 max 73368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73368 Ave neighs/atom = 3668.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9510672e-07 -2.9503275e-07 -2.9503275e-07) to (4.9590036 4.9577608 4.9577608) with tilt (-2.6885474e-15 -1.2080273e-15 -3.0131293e-15) triclinic box = (-2.9510672e-07 -2.9510671e-07 -2.9503275e-07) to (4.9590036 4.9590036 4.9577608) with tilt (-2.6885474e-15 -1.2080273e-15 -3.0131293e-15) triclinic box = (-2.9510672e-07 -2.9510671e-07 -2.9510671e-07) to (4.9590036 4.9590036 4.9590036) with tilt (-2.6885474e-15 -1.2080273e-15 -3.0131293e-15) triclinic box = (-2.9510672e-07 -2.9510671e-07 -2.9510671e-07) to (4.9590036 4.9590036 4.9590036) with tilt (-2.6892214e-15 -1.2080273e-15 -3.0131293e-15) triclinic box = (-2.9510672e-07 -2.9510671e-07 -2.9510671e-07) to (4.9590036 4.9590036 4.9590036) with tilt (-2.6892214e-15 -1.2083301e-15 -3.0131293e-15) triclinic box = (-2.9510672e-07 -2.9510671e-07 -2.9510671e-07) to (4.9590036 4.9590036 4.9590036) with tilt (-2.6892214e-15 -1.2083301e-15 -3.0138847e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18460475 estimated absolute RMS force accuracy = 1.7846464e-05 estimated relative force accuracy = 1.2393683e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017605114 -13.340549 4321263.5 4321263.5 4321263.5 0.0083480449 0.056169121 -0.049813897 -13.340549 4321263.5 4321263.5 4321263.5 0.0083480449 0.056169121 -0.049813897 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73368 ave 73368 max 73368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73368 Ave neighs/atom = 3668.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9518068e-07 -2.9510671e-07 -2.9510671e-07) to (4.9602465 4.9590036 4.9590036) with tilt (-2.6892214e-15 -1.2083301e-15 -3.0138847e-15) triclinic box = (-2.9518068e-07 -2.9518067e-07 -2.9510671e-07) to (4.9602465 4.9602465 4.9590036) with tilt (-2.6892214e-15 -1.2083301e-15 -3.0138847e-15) triclinic box = (-2.9518068e-07 -2.9518067e-07 -2.9518067e-07) to (4.9602465 4.9602465 4.9602465) with tilt (-2.6892214e-15 -1.2083301e-15 -3.0138847e-15) triclinic box = (-2.9518068e-07 -2.9518067e-07 -2.9518067e-07) to (4.9602465 4.9602465 4.9602465) with tilt (-2.6898954e-15 -1.2083301e-15 -3.0138847e-15) triclinic box = (-2.9518068e-07 -2.9518067e-07 -2.9518067e-07) to (4.9602465 4.9602465 4.9602465) with tilt (-2.6898954e-15 -1.2086329e-15 -3.0138847e-15) triclinic box = (-2.9518068e-07 -2.9518067e-07 -2.9518067e-07) to (4.9602465 4.9602465 4.9602465) with tilt (-2.6898954e-15 -1.2086329e-15 -3.01464e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1846022 estimated absolute RMS force accuracy = 1.7844124e-05 estimated relative force accuracy = 1.2392058e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017480581 -13.33981 4313448.3 4313448.1 4313448.1 0.058732804 -0.083641732 -0.0026645005 -13.33981 4313448.3 4313448.1 4313448.1 0.058732804 -0.083641732 -0.0026645005 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73368 ave 73368 max 73368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73368 Ave neighs/atom = 3668.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9525464e-07 -2.9518067e-07 -2.9518067e-07) to (4.9614894 4.9602465 4.9602465) with tilt (-2.6898954e-15 -1.2086329e-15 -3.01464e-15) triclinic box = (-2.9525464e-07 -2.9525464e-07 -2.9518067e-07) to (4.9614894 4.9614894 4.9602465) with tilt (-2.6898954e-15 -1.2086329e-15 -3.01464e-15) triclinic box = (-2.9525464e-07 -2.9525464e-07 -2.9525464e-07) to (4.9614894 4.9614894 4.9614894) with tilt (-2.6898954e-15 -1.2086329e-15 -3.01464e-15) triclinic box = (-2.9525464e-07 -2.9525464e-07 -2.9525464e-07) to (4.9614894 4.9614894 4.9614894) with tilt (-2.6905694e-15 -1.2086329e-15 -3.01464e-15) triclinic box = (-2.9525464e-07 -2.9525464e-07 -2.9525464e-07) to (4.9614894 4.9614894 4.9614894) with tilt (-2.6905694e-15 -1.2089358e-15 -3.01464e-15) triclinic box = (-2.9525464e-07 -2.9525464e-07 -2.9525464e-07) to (4.9614894 4.9614894 4.9614894) with tilt (-2.6905694e-15 -1.2089358e-15 -3.0153954e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18459966 estimated absolute RMS force accuracy = 1.7841785e-05 estimated relative force accuracy = 1.2390434e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017356092 -13.339078 4305645.3 4305645.3 4305645.3 -0.028938206 0.054567018 -0.033143892 -13.339078 4305645.3 4305645.3 4305645.3 -0.028938206 0.054567018 -0.033143892 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73368 ave 73368 max 73368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73368 Ave neighs/atom = 3668.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.953286e-07 -2.9525464e-07 -2.9525464e-07) to (4.9627322 4.9614894 4.9614894) with tilt (-2.6905694e-15 -1.2089358e-15 -3.0153954e-15) triclinic box = (-2.953286e-07 -2.953286e-07 -2.9525464e-07) to (4.9627322 4.9627322 4.9614894) with tilt (-2.6905694e-15 -1.2089358e-15 -3.0153954e-15) triclinic box = (-2.953286e-07 -2.953286e-07 -2.953286e-07) to (4.9627322 4.9627322 4.9627322) with tilt (-2.6905694e-15 -1.2089358e-15 -3.0153954e-15) triclinic box = (-2.953286e-07 -2.953286e-07 -2.953286e-07) to (4.9627322 4.9627322 4.9627322) with tilt (-2.6912434e-15 -1.2089358e-15 -3.0153954e-15) triclinic box = (-2.953286e-07 -2.953286e-07 -2.953286e-07) to (4.9627322 4.9627322 4.9627322) with tilt (-2.6912434e-15 -1.2092386e-15 -3.0153954e-15) triclinic box = (-2.953286e-07 -2.953286e-07 -2.953286e-07) to (4.9627322 4.9627322 4.9627322) with tilt (-2.6912434e-15 -1.2092386e-15 -3.0161508e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18459711 estimated absolute RMS force accuracy = 1.7839449e-05 estimated relative force accuracy = 1.2388812e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017219752 -13.338351 4297858.5 4297858.4 4297858.5 0.015971451 0.083613501 0.042696128 -13.338351 4297858.5 4297858.4 4297858.5 0.015971451 0.083613501 0.042696128 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73080 ave 73080 max 73080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73080 Ave neighs/atom = 3654 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9540256e-07 -2.953286e-07 -2.953286e-07) to (4.9639751 4.9627322 4.9627322) with tilt (-2.6912434e-15 -1.2092386e-15 -3.0161508e-15) triclinic box = (-2.9540256e-07 -2.9540256e-07 -2.953286e-07) to (4.9639751 4.9639751 4.9627322) with tilt (-2.6912434e-15 -1.2092386e-15 -3.0161508e-15) triclinic box = (-2.9540256e-07 -2.9540256e-07 -2.9540256e-07) to (4.9639751 4.9639751 4.9639751) with tilt (-2.6912434e-15 -1.2092386e-15 -3.0161508e-15) triclinic box = (-2.9540256e-07 -2.9540256e-07 -2.9540256e-07) to (4.9639751 4.9639751 4.9639751) with tilt (-2.6919174e-15 -1.2092386e-15 -3.0161508e-15) triclinic box = (-2.9540256e-07 -2.9540256e-07 -2.9540256e-07) to (4.9639751 4.9639751 4.9639751) with tilt (-2.6919174e-15 -1.2095414e-15 -3.0161508e-15) triclinic box = (-2.9540256e-07 -2.9540256e-07 -2.9540256e-07) to (4.9639751 4.9639751 4.9639751) with tilt (-2.6919174e-15 -1.2095414e-15 -3.0169061e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18459457 estimated absolute RMS force accuracy = 1.7837115e-05 estimated relative force accuracy = 1.2387191e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017118441 -13.337596 4290090.1 4290090.1 4290090.1 -0.051505557 -0.025961809 0.025160846 -13.337596 4290090.1 4290090.1 4290090.1 -0.051505557 -0.025961809 0.025160846 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73008 ave 73008 max 73008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73008 Ave neighs/atom = 3650.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9547652e-07 -2.9540256e-07 -2.9540256e-07) to (4.9652179 4.9639751 4.9639751) with tilt (-2.6919174e-15 -1.2095414e-15 -3.0169061e-15) triclinic box = (-2.9547652e-07 -2.9547652e-07 -2.9540256e-07) to (4.9652179 4.9652179 4.9639751) with tilt (-2.6919174e-15 -1.2095414e-15 -3.0169061e-15) triclinic box = (-2.9547652e-07 -2.9547652e-07 -2.9547652e-07) to (4.9652179 4.9652179 4.9652179) with tilt (-2.6919174e-15 -1.2095414e-15 -3.0169061e-15) triclinic box = (-2.9547652e-07 -2.9547652e-07 -2.9547652e-07) to (4.9652179 4.9652179 4.9652179) with tilt (-2.6925914e-15 -1.2095414e-15 -3.0169061e-15) triclinic box = (-2.9547652e-07 -2.9547652e-07 -2.9547652e-07) to (4.9652179 4.9652179 4.9652179) with tilt (-2.6925914e-15 -1.2098443e-15 -3.0169061e-15) triclinic box = (-2.9547652e-07 -2.9547652e-07 -2.9547652e-07) to (4.9652179 4.9652179 4.9652179) with tilt (-2.6925914e-15 -1.2098443e-15 -3.0176615e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18459203 estimated absolute RMS force accuracy = 1.7834783e-05 estimated relative force accuracy = 1.2385571e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016988543 -13.336857 4282327.7 4282327.8 4282327.9 0.022632603 0.00063698727 0.046898549 -13.336857 4282327.7 4282327.8 4282327.9 0.022632603 0.00063698727 0.046898549 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72648 ave 72648 max 72648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72648 Ave neighs/atom = 3632.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9555048e-07 -2.9547652e-07 -2.9547652e-07) to (4.9664608 4.9652179 4.9652179) with tilt (-2.6925914e-15 -1.2098443e-15 -3.0176615e-15) triclinic box = (-2.9555048e-07 -2.9555048e-07 -2.9547652e-07) to (4.9664608 4.9664608 4.9652179) with tilt (-2.6925914e-15 -1.2098443e-15 -3.0176615e-15) triclinic box = (-2.9555048e-07 -2.9555048e-07 -2.9555048e-07) to (4.9664608 4.9664608 4.9664608) with tilt (-2.6925914e-15 -1.2098443e-15 -3.0176615e-15) triclinic box = (-2.9555048e-07 -2.9555048e-07 -2.9555048e-07) to (4.9664608 4.9664608 4.9664608) with tilt (-2.6932654e-15 -1.2098443e-15 -3.0176615e-15) triclinic box = (-2.9555048e-07 -2.9555048e-07 -2.9555048e-07) to (4.9664608 4.9664608 4.9664608) with tilt (-2.6932654e-15 -1.2101471e-15 -3.0176615e-15) triclinic box = (-2.9555048e-07 -2.9555048e-07 -2.9555048e-07) to (4.9664608 4.9664608 4.9664608) with tilt (-2.6932654e-15 -1.2101471e-15 -3.0184168e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18458948 estimated absolute RMS force accuracy = 1.7832453e-05 estimated relative force accuracy = 1.2383953e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016854425 -13.336106 4274591.2 4274591.1 4274591.2 0.067414491 0.0040466677 -0.028392448 -13.336106 4274591.2 4274591.1 4274591.2 0.067414491 0.0040466677 -0.028392448 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72648 ave 72648 max 72648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72648 Ave neighs/atom = 3632.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9562445e-07 -2.9555048e-07 -2.9555048e-07) to (4.9677037 4.9664608 4.9664608) with tilt (-2.6932654e-15 -1.2101471e-15 -3.0184168e-15) triclinic box = (-2.9562445e-07 -2.9562444e-07 -2.9555048e-07) to (4.9677037 4.9677037 4.9664608) with tilt (-2.6932654e-15 -1.2101471e-15 -3.0184168e-15) triclinic box = (-2.9562445e-07 -2.9562444e-07 -2.9562444e-07) to (4.9677037 4.9677037 4.9677037) with tilt (-2.6932654e-15 -1.2101471e-15 -3.0184168e-15) triclinic box = (-2.9562445e-07 -2.9562444e-07 -2.9562444e-07) to (4.9677037 4.9677037 4.9677037) with tilt (-2.6939393e-15 -1.2101471e-15 -3.0184168e-15) triclinic box = (-2.9562445e-07 -2.9562444e-07 -2.9562444e-07) to (4.9677037 4.9677037 4.9677037) with tilt (-2.6939393e-15 -1.21045e-15 -3.0184168e-15) triclinic box = (-2.9562445e-07 -2.9562444e-07 -2.9562444e-07) to (4.9677037 4.9677037 4.9677037) with tilt (-2.6939393e-15 -1.21045e-15 -3.0191722e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18458694 estimated absolute RMS force accuracy = 1.7830125e-05 estimated relative force accuracy = 1.2382336e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016747821 -13.335364 4266868 4266867.9 4266868 -0.018008823 0.039606793 -0.075357933 -13.335364 4266868 4266867.9 4266868 -0.018008823 0.039606793 -0.075357933 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72600 ave 72600 max 72600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72600 Ave neighs/atom = 3630 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9569841e-07 -2.9562444e-07 -2.9562444e-07) to (4.9689465 4.9677037 4.9677037) with tilt (-2.6939393e-15 -1.21045e-15 -3.0191722e-15) triclinic box = (-2.9569841e-07 -2.956984e-07 -2.9562444e-07) to (4.9689465 4.9689465 4.9677037) with tilt (-2.6939393e-15 -1.21045e-15 -3.0191722e-15) triclinic box = (-2.9569841e-07 -2.956984e-07 -2.956984e-07) to (4.9689465 4.9689465 4.9689465) with tilt (-2.6939393e-15 -1.21045e-15 -3.0191722e-15) triclinic box = (-2.9569841e-07 -2.956984e-07 -2.956984e-07) to (4.9689465 4.9689465 4.9689465) with tilt (-2.6946133e-15 -1.21045e-15 -3.0191722e-15) triclinic box = (-2.9569841e-07 -2.956984e-07 -2.956984e-07) to (4.9689465 4.9689465 4.9689465) with tilt (-2.6946133e-15 -1.2107528e-15 -3.0191722e-15) triclinic box = (-2.9569841e-07 -2.956984e-07 -2.956984e-07) to (4.9689465 4.9689465 4.9689465) with tilt (-2.6946133e-15 -1.2107528e-15 -3.0199276e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845844 estimated absolute RMS force accuracy = 1.7827799e-05 estimated relative force accuracy = 1.2380721e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016610038 -13.334592 4259163.2 4259163.1 4259163.2 -0.019367675 -0.034600901 0.01150645 -13.334592 4259163.2 4259163.1 4259163.2 -0.019367675 -0.034600901 0.01150645 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72600 ave 72600 max 72600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72600 Ave neighs/atom = 3630 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9577237e-07 -2.956984e-07 -2.956984e-07) to (4.9701894 4.9689465 4.9689465) with tilt (-2.6946133e-15 -1.2107528e-15 -3.0199276e-15) triclinic box = (-2.9577237e-07 -2.9577237e-07 -2.956984e-07) to (4.9701894 4.9701894 4.9689465) with tilt (-2.6946133e-15 -1.2107528e-15 -3.0199276e-15) triclinic box = (-2.9577237e-07 -2.9577237e-07 -2.9577237e-07) to (4.9701894 4.9701894 4.9701894) with tilt (-2.6946133e-15 -1.2107528e-15 -3.0199276e-15) triclinic box = (-2.9577237e-07 -2.9577237e-07 -2.9577237e-07) to (4.9701894 4.9701894 4.9701894) with tilt (-2.6952873e-15 -1.2107528e-15 -3.0199276e-15) triclinic box = (-2.9577237e-07 -2.9577237e-07 -2.9577237e-07) to (4.9701894 4.9701894 4.9701894) with tilt (-2.6952873e-15 -1.2110556e-15 -3.0199276e-15) triclinic box = (-2.9577237e-07 -2.9577237e-07 -2.9577237e-07) to (4.9701894 4.9701894 4.9701894) with tilt (-2.6952873e-15 -1.2110556e-15 -3.0206829e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18458186 estimated absolute RMS force accuracy = 1.7825474e-05 estimated relative force accuracy = 1.2379107e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016500402 -13.333833 4251469.6 4251469.6 4251469.6 -0.0048485511 -0.056902734 0.027083064 -13.333833 4251469.6 4251469.6 4251469.6 -0.0048485511 -0.056902734 0.027083064 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72600 ave 72600 max 72600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72600 Ave neighs/atom = 3630 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9584633e-07 -2.9577237e-07 -2.9577237e-07) to (4.9714322 4.9701894 4.9701894) with tilt (-2.6952873e-15 -1.2110556e-15 -3.0206829e-15) triclinic box = (-2.9584633e-07 -2.9584633e-07 -2.9577237e-07) to (4.9714322 4.9714322 4.9701894) with tilt (-2.6952873e-15 -1.2110556e-15 -3.0206829e-15) triclinic box = (-2.9584633e-07 -2.9584633e-07 -2.9584633e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.6952873e-15 -1.2110556e-15 -3.0206829e-15) triclinic box = (-2.9584633e-07 -2.9584633e-07 -2.9584633e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.6959613e-15 -1.2110556e-15 -3.0206829e-15) triclinic box = (-2.9584633e-07 -2.9584633e-07 -2.9584633e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.6959613e-15 -1.2113585e-15 -3.0206829e-15) triclinic box = (-2.9584633e-07 -2.9584633e-07 -2.9584633e-07) to (4.9714322 4.9714322 4.9714322) with tilt (-2.6959613e-15 -1.2113585e-15 -3.0214383e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457932 estimated absolute RMS force accuracy = 1.7823152e-05 estimated relative force accuracy = 1.2377494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016385442 -13.333083 4243793.1 4243793 4243793.1 -0.044672268 -0.063174608 -0.04311329 -13.333083 4243793.1 4243793 4243793.1 -0.044672268 -0.063174608 -0.04311329 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9592029e-07 -2.9584633e-07 -2.9584633e-07) to (4.9726751 4.9714322 4.9714322) with tilt (-2.6959613e-15 -1.2113585e-15 -3.0214383e-15) triclinic box = (-2.9592029e-07 -2.9592029e-07 -2.9584633e-07) to (4.9726751 4.9726751 4.9714322) with tilt (-2.6959613e-15 -1.2113585e-15 -3.0214383e-15) triclinic box = (-2.9592029e-07 -2.9592029e-07 -2.9592029e-07) to (4.9726751 4.9726751 4.9726751) with tilt (-2.6959613e-15 -1.2113585e-15 -3.0214383e-15) triclinic box = (-2.9592029e-07 -2.9592029e-07 -2.9592029e-07) to (4.9726751 4.9726751 4.9726751) with tilt (-2.6966353e-15 -1.2113585e-15 -3.0214383e-15) triclinic box = (-2.9592029e-07 -2.9592029e-07 -2.9592029e-07) to (4.9726751 4.9726751 4.9726751) with tilt (-2.6966353e-15 -1.2116613e-15 -3.0214383e-15) triclinic box = (-2.9592029e-07 -2.9592029e-07 -2.9592029e-07) to (4.9726751 4.9726751 4.9726751) with tilt (-2.6966353e-15 -1.2116613e-15 -3.0221936e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457678 estimated absolute RMS force accuracy = 1.7820832e-05 estimated relative force accuracy = 1.2375883e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016258699 -13.332309 4236131.7 4236131.7 4236131.6 0.046438251 0.023272779 0.010378289 -13.332309 4236131.7 4236131.7 4236131.6 0.046438251 0.023272779 0.010378289 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9599425e-07 -2.9592029e-07 -2.9592029e-07) to (4.9739179 4.9726751 4.9726751) with tilt (-2.6966353e-15 -1.2116613e-15 -3.0221936e-15) triclinic box = (-2.9599425e-07 -2.9599425e-07 -2.9592029e-07) to (4.9739179 4.9739179 4.9726751) with tilt (-2.6966353e-15 -1.2116613e-15 -3.0221936e-15) triclinic box = (-2.9599425e-07 -2.9599425e-07 -2.9599425e-07) to (4.9739179 4.9739179 4.9739179) with tilt (-2.6966353e-15 -1.2116613e-15 -3.0221936e-15) triclinic box = (-2.9599425e-07 -2.9599425e-07 -2.9599425e-07) to (4.9739179 4.9739179 4.9739179) with tilt (-2.6973093e-15 -1.2116613e-15 -3.0221936e-15) triclinic box = (-2.9599425e-07 -2.9599425e-07 -2.9599425e-07) to (4.9739179 4.9739179 4.9739179) with tilt (-2.6973093e-15 -1.2119642e-15 -3.0221936e-15) triclinic box = (-2.9599425e-07 -2.9599425e-07 -2.9599425e-07) to (4.9739179 4.9739179 4.9739179) with tilt (-2.6973093e-15 -1.2119642e-15 -3.022949e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457424 estimated absolute RMS force accuracy = 1.7818514e-05 estimated relative force accuracy = 1.2374273e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016135972 -13.331535 4228485.2 4228485.2 4228485.2 0.010658487 0.058586627 0.068228706 -13.331535 4228485.2 4228485.2 4228485.2 0.010658487 0.058586627 0.068228706 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9606822e-07 -2.9599425e-07 -2.9599425e-07) to (4.9751608 4.9739179 4.9739179) with tilt (-2.6973093e-15 -1.2119642e-15 -3.022949e-15) triclinic box = (-2.9606822e-07 -2.9606821e-07 -2.9599425e-07) to (4.9751608 4.9751608 4.9739179) with tilt (-2.6973093e-15 -1.2119642e-15 -3.022949e-15) triclinic box = (-2.9606822e-07 -2.9606821e-07 -2.9606821e-07) to (4.9751608 4.9751608 4.9751608) with tilt (-2.6973093e-15 -1.2119642e-15 -3.022949e-15) triclinic box = (-2.9606822e-07 -2.9606821e-07 -2.9606821e-07) to (4.9751608 4.9751608 4.9751608) with tilt (-2.6979833e-15 -1.2119642e-15 -3.022949e-15) triclinic box = (-2.9606822e-07 -2.9606821e-07 -2.9606821e-07) to (4.9751608 4.9751608 4.9751608) with tilt (-2.6979833e-15 -1.212267e-15 -3.022949e-15) triclinic box = (-2.9606822e-07 -2.9606821e-07 -2.9606821e-07) to (4.9751608 4.9751608 4.9751608) with tilt (-2.6979833e-15 -1.212267e-15 -3.0237044e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845717 estimated absolute RMS force accuracy = 1.7816198e-05 estimated relative force accuracy = 1.2372665e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016013489 -13.330778 4220852.3 4220852.2 4220852.3 -0.03202771 0.056375096 -0.042702452 -13.330778 4220852.3 4220852.2 4220852.3 -0.03202771 0.056375096 -0.042702452 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72312 ave 72312 max 72312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72312 Ave neighs/atom = 3615.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9614218e-07 -2.9606821e-07 -2.9606821e-07) to (4.9764037 4.9751608 4.9751608) with tilt (-2.6979833e-15 -1.212267e-15 -3.0237044e-15) triclinic box = (-2.9614218e-07 -2.9614217e-07 -2.9606821e-07) to (4.9764037 4.9764037 4.9751608) with tilt (-2.6979833e-15 -1.212267e-15 -3.0237044e-15) triclinic box = (-2.9614218e-07 -2.9614217e-07 -2.9614217e-07) to (4.9764037 4.9764037 4.9764037) with tilt (-2.6979833e-15 -1.212267e-15 -3.0237044e-15) triclinic box = (-2.9614218e-07 -2.9614217e-07 -2.9614217e-07) to (4.9764037 4.9764037 4.9764037) with tilt (-2.6986573e-15 -1.212267e-15 -3.0237044e-15) triclinic box = (-2.9614218e-07 -2.9614217e-07 -2.9614217e-07) to (4.9764037 4.9764037 4.9764037) with tilt (-2.6986573e-15 -1.2125698e-15 -3.0237044e-15) triclinic box = (-2.9614218e-07 -2.9614217e-07 -2.9614217e-07) to (4.9764037 4.9764037 4.9764037) with tilt (-2.6986573e-15 -1.2125698e-15 -3.0244597e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18456917 estimated absolute RMS force accuracy = 1.7813884e-05 estimated relative force accuracy = 1.2371058e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.001591827 -13.329997 4213237.3 4213237.2 4213237.3 -0.0043528788 -0.049808238 0.012290843 -13.329997 4213237.3 4213237.2 4213237.3 -0.0043528788 -0.049808238 0.012290843 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72312 ave 72312 max 72312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72312 Ave neighs/atom = 3615.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9621614e-07 -2.9614217e-07 -2.9614217e-07) to (4.9776465 4.9764037 4.9764037) with tilt (-2.6986573e-15 -1.2125698e-15 -3.0244597e-15) triclinic box = (-2.9621614e-07 -2.9621614e-07 -2.9614217e-07) to (4.9776465 4.9776465 4.9764037) with tilt (-2.6986573e-15 -1.2125698e-15 -3.0244597e-15) triclinic box = (-2.9621614e-07 -2.9621614e-07 -2.9621614e-07) to (4.9776465 4.9776465 4.9776465) with tilt (-2.6986573e-15 -1.2125698e-15 -3.0244597e-15) triclinic box = (-2.9621614e-07 -2.9621614e-07 -2.9621614e-07) to (4.9776465 4.9776465 4.9776465) with tilt (-2.6993313e-15 -1.2125698e-15 -3.0244597e-15) triclinic box = (-2.9621614e-07 -2.9621614e-07 -2.9621614e-07) to (4.9776465 4.9776465 4.9776465) with tilt (-2.6993313e-15 -1.2128727e-15 -3.0244597e-15) triclinic box = (-2.9621614e-07 -2.9621614e-07 -2.9621614e-07) to (4.9776465 4.9776465 4.9776465) with tilt (-2.6993313e-15 -1.2128727e-15 -3.0252151e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18456663 estimated absolute RMS force accuracy = 1.7811572e-05 estimated relative force accuracy = 1.2369452e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0015786922 -13.329215 4205634.8 4205634.8 4205634.8 0.016376388 0.020837691 0.028113909 -13.329215 4205634.8 4205634.8 4205634.8 0.016376388 0.020837691 0.028113909 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72216 ave 72216 max 72216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72216 Ave neighs/atom = 3610.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.962901e-07 -2.9621614e-07 -2.9621614e-07) to (4.9788894 4.9776465 4.9776465) with tilt (-2.6993313e-15 -1.2128727e-15 -3.0252151e-15) triclinic box = (-2.962901e-07 -2.962901e-07 -2.9621614e-07) to (4.9788894 4.9788894 4.9776465) with tilt (-2.6993313e-15 -1.2128727e-15 -3.0252151e-15) triclinic box = (-2.962901e-07 -2.962901e-07 -2.962901e-07) to (4.9788894 4.9788894 4.9788894) with tilt (-2.6993313e-15 -1.2128727e-15 -3.0252151e-15) triclinic box = (-2.962901e-07 -2.962901e-07 -2.962901e-07) to (4.9788894 4.9788894 4.9788894) with tilt (-2.7000053e-15 -1.2128727e-15 -3.0252151e-15) triclinic box = (-2.962901e-07 -2.962901e-07 -2.962901e-07) to (4.9788894 4.9788894 4.9788894) with tilt (-2.7000053e-15 -1.2131755e-15 -3.0252151e-15) triclinic box = (-2.962901e-07 -2.962901e-07 -2.962901e-07) to (4.9788894 4.9788894 4.9788894) with tilt (-2.7000053e-15 -1.2131755e-15 -3.0259704e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18456409 estimated absolute RMS force accuracy = 1.7809262e-05 estimated relative force accuracy = 1.2367848e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0015672608 -13.328435 4198049.6 4198049.6 4198049.5 0.020980071 0.07880312 0.057859688 -13.328435 4198049.6 4198049.6 4198049.5 0.020980071 0.07880312 0.057859688 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72216 ave 72216 max 72216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72216 Ave neighs/atom = 3610.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9636406e-07 -2.962901e-07 -2.962901e-07) to (4.9801322 4.9788894 4.9788894) with tilt (-2.7000053e-15 -1.2131755e-15 -3.0259704e-15) triclinic box = (-2.9636406e-07 -2.9636406e-07 -2.962901e-07) to (4.9801322 4.9801322 4.9788894) with tilt (-2.7000053e-15 -1.2131755e-15 -3.0259704e-15) triclinic box = (-2.9636406e-07 -2.9636406e-07 -2.9636406e-07) to (4.9801322 4.9801322 4.9801322) with tilt (-2.7000053e-15 -1.2131755e-15 -3.0259704e-15) triclinic box = (-2.9636406e-07 -2.9636406e-07 -2.9636406e-07) to (4.9801322 4.9801322 4.9801322) with tilt (-2.7006792e-15 -1.2131755e-15 -3.0259704e-15) triclinic box = (-2.9636406e-07 -2.9636406e-07 -2.9636406e-07) to (4.9801322 4.9801322 4.9801322) with tilt (-2.7006792e-15 -1.2134784e-15 -3.0259704e-15) triclinic box = (-2.9636406e-07 -2.9636406e-07 -2.9636406e-07) to (4.9801322 4.9801322 4.9801322) with tilt (-2.7006792e-15 -1.2134784e-15 -3.0267258e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18456156 estimated absolute RMS force accuracy = 1.7806955e-05 estimated relative force accuracy = 1.2366246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0015562872 -13.327643 4190478.2 4190478.2 4190478.1 7.3725969e-05 -0.025129655 0.027450539 -13.327643 4190478.2 4190478.2 4190478.1 7.3725969e-05 -0.025129655 0.027450539 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72216 ave 72216 max 72216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72216 Ave neighs/atom = 3610.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9643802e-07 -2.9636406e-07 -2.9636406e-07) to (4.9813751 4.9801322 4.9801322) with tilt (-2.7006792e-15 -1.2134784e-15 -3.0267258e-15) triclinic box = (-2.9643802e-07 -2.9643802e-07 -2.9636406e-07) to (4.9813751 4.9813751 4.9801322) with tilt (-2.7006792e-15 -1.2134784e-15 -3.0267258e-15) triclinic box = (-2.9643802e-07 -2.9643802e-07 -2.9643802e-07) to (4.9813751 4.9813751 4.9813751) with tilt (-2.7006792e-15 -1.2134784e-15 -3.0267258e-15) triclinic box = (-2.9643802e-07 -2.9643802e-07 -2.9643802e-07) to (4.9813751 4.9813751 4.9813751) with tilt (-2.7013532e-15 -1.2134784e-15 -3.0267258e-15) triclinic box = (-2.9643802e-07 -2.9643802e-07 -2.9643802e-07) to (4.9813751 4.9813751 4.9813751) with tilt (-2.7013532e-15 -1.2137812e-15 -3.0267258e-15) triclinic box = (-2.9643802e-07 -2.9643802e-07 -2.9643802e-07) to (4.9813751 4.9813751 4.9813751) with tilt (-2.7013532e-15 -1.2137812e-15 -3.0274812e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18455902 estimated absolute RMS force accuracy = 1.7804649e-05 estimated relative force accuracy = 1.2364644e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0015920476 -13.326862 4182919.7 4182919.8 4182919.8 -0.035690148 0.058632184 -0.0049484969 -13.326862 4182919.7 4182919.8 4182919.8 -0.035690148 0.058632184 -0.0049484969 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72216 ave 72216 max 72216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72216 Ave neighs/atom = 3610.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9651199e-07 -2.9643802e-07 -2.9643802e-07) to (4.982618 4.9813751 4.9813751) with tilt (-2.7013532e-15 -1.2137812e-15 -3.0274812e-15) triclinic box = (-2.9651199e-07 -2.9651198e-07 -2.9643802e-07) to (4.982618 4.982618 4.9813751) with tilt (-2.7013532e-15 -1.2137812e-15 -3.0274812e-15) triclinic box = (-2.9651199e-07 -2.9651198e-07 -2.9651198e-07) to (4.982618 4.982618 4.982618) with tilt (-2.7013532e-15 -1.2137812e-15 -3.0274812e-15) triclinic box = (-2.9651199e-07 -2.9651198e-07 -2.9651198e-07) to (4.982618 4.982618 4.982618) with tilt (-2.7020272e-15 -1.2137812e-15 -3.0274812e-15) triclinic box = (-2.9651199e-07 -2.9651198e-07 -2.9651198e-07) to (4.982618 4.982618 4.982618) with tilt (-2.7020272e-15 -1.214084e-15 -3.0274812e-15) triclinic box = (-2.9651199e-07 -2.9651198e-07 -2.9651198e-07) to (4.982618 4.982618 4.982618) with tilt (-2.7020272e-15 -1.214084e-15 -3.0282365e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18455649 estimated absolute RMS force accuracy = 1.7802345e-05 estimated relative force accuracy = 1.2363044e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.001645749 -13.326065 4175379.6 4175379.5 4175379.5 0.0076503005 0.0032697953 0.0055632731 -13.326065 4175379.6 4175379.5 4175379.5 0.0076503005 0.0032697953 0.0055632731 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72120 ave 72120 max 72120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72120 Ave neighs/atom = 3606 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9658595e-07 -2.9651198e-07 -2.9651198e-07) to (4.9838608 4.982618 4.982618) with tilt (-2.7020272e-15 -1.214084e-15 -3.0282365e-15) triclinic box = (-2.9658595e-07 -2.9658594e-07 -2.9651198e-07) to (4.9838608 4.9838608 4.982618) with tilt (-2.7020272e-15 -1.214084e-15 -3.0282365e-15) triclinic box = (-2.9658595e-07 -2.9658594e-07 -2.9658594e-07) to (4.9838608 4.9838608 4.9838608) with tilt (-2.7020272e-15 -1.214084e-15 -3.0282365e-15) triclinic box = (-2.9658595e-07 -2.9658594e-07 -2.9658594e-07) to (4.9838608 4.9838608 4.9838608) with tilt (-2.7027012e-15 -1.214084e-15 -3.0282365e-15) triclinic box = (-2.9658595e-07 -2.9658594e-07 -2.9658594e-07) to (4.9838608 4.9838608 4.9838608) with tilt (-2.7027012e-15 -1.2143869e-15 -3.0282365e-15) triclinic box = (-2.9658595e-07 -2.9658594e-07 -2.9658594e-07) to (4.9838608 4.9838608 4.9838608) with tilt (-2.7027012e-15 -1.2143869e-15 -3.0289919e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18455396 estimated absolute RMS force accuracy = 1.7800043e-05 estimated relative force accuracy = 1.2361445e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0016973916 -13.325274 4167850.4 4167850.3 4167850.2 0.028084633 0.053560138 0.044715352 -13.325274 4167850.4 4167850.3 4167850.2 0.028084633 0.053560138 0.044715352 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72024 ave 72024 max 72024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72024 Ave neighs/atom = 3601.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9665991e-07 -2.9658594e-07 -2.9658594e-07) to (4.9851037 4.9838608 4.9838608) with tilt (-2.7027012e-15 -1.2143869e-15 -3.0289919e-15) triclinic box = (-2.9665991e-07 -2.9665991e-07 -2.9658594e-07) to (4.9851037 4.9851037 4.9838608) with tilt (-2.7027012e-15 -1.2143869e-15 -3.0289919e-15) triclinic box = (-2.9665991e-07 -2.9665991e-07 -2.9665991e-07) to (4.9851037 4.9851037 4.9851037) with tilt (-2.7027012e-15 -1.2143869e-15 -3.0289919e-15) triclinic box = (-2.9665991e-07 -2.9665991e-07 -2.9665991e-07) to (4.9851037 4.9851037 4.9851037) with tilt (-2.7033752e-15 -1.2143869e-15 -3.0289919e-15) triclinic box = (-2.9665991e-07 -2.9665991e-07 -2.9665991e-07) to (4.9851037 4.9851037 4.9851037) with tilt (-2.7033752e-15 -1.2146897e-15 -3.0289919e-15) triclinic box = (-2.9665991e-07 -2.9665991e-07 -2.9665991e-07) to (4.9851037 4.9851037 4.9851037) with tilt (-2.7033752e-15 -1.2146897e-15 -3.0297472e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18455142 estimated absolute RMS force accuracy = 1.7797743e-05 estimated relative force accuracy = 1.2359848e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.001744336 -13.324482 4160336.6 4160336.7 4160336.9 -0.048865084 0.067728198 -0.037234579 -13.324482 4160336.6 4160336.7 4160336.9 -0.048865084 0.067728198 -0.037234579 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71928 ave 71928 max 71928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71928 Ave neighs/atom = 3596.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9673387e-07 -2.9665991e-07 -2.9665991e-07) to (4.9863465 4.9851037 4.9851037) with tilt (-2.7033752e-15 -1.2146897e-15 -3.0297472e-15) triclinic box = (-2.9673387e-07 -2.9673387e-07 -2.9665991e-07) to (4.9863465 4.9863465 4.9851037) with tilt (-2.7033752e-15 -1.2146897e-15 -3.0297472e-15) triclinic box = (-2.9673387e-07 -2.9673387e-07 -2.9673387e-07) to (4.9863465 4.9863465 4.9863465) with tilt (-2.7033752e-15 -1.2146897e-15 -3.0297472e-15) triclinic box = (-2.9673387e-07 -2.9673387e-07 -2.9673387e-07) to (4.9863465 4.9863465 4.9863465) with tilt (-2.7040492e-15 -1.2146897e-15 -3.0297472e-15) triclinic box = (-2.9673387e-07 -2.9673387e-07 -2.9673387e-07) to (4.9863465 4.9863465 4.9863465) with tilt (-2.7040492e-15 -1.2149926e-15 -3.0297472e-15) triclinic box = (-2.9673387e-07 -2.9673387e-07 -2.9673387e-07) to (4.9863465 4.9863465 4.9863465) with tilt (-2.7040492e-15 -1.2149926e-15 -3.0305026e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18454889 estimated absolute RMS force accuracy = 1.7795445e-05 estimated relative force accuracy = 1.2358252e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0017994761 -13.323659 4152844.6 4152844.6 4152844.7 0.010686029 0.012863338 0.036847777 -13.323659 4152844.6 4152844.6 4152844.7 0.010686029 0.012863338 0.036847777 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71928 ave 71928 max 71928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71928 Ave neighs/atom = 3596.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9680783e-07 -2.9673387e-07 -2.9673387e-07) to (4.9875894 4.9863465 4.9863465) with tilt (-2.7040492e-15 -1.2149926e-15 -3.0305026e-15) triclinic box = (-2.9680783e-07 -2.9680783e-07 -2.9673387e-07) to (4.9875894 4.9875894 4.9863465) with tilt (-2.7040492e-15 -1.2149926e-15 -3.0305026e-15) triclinic box = (-2.9680783e-07 -2.9680783e-07 -2.9680783e-07) to (4.9875894 4.9875894 4.9875894) with tilt (-2.7040492e-15 -1.2149926e-15 -3.0305026e-15) triclinic box = (-2.9680783e-07 -2.9680783e-07 -2.9680783e-07) to (4.9875894 4.9875894 4.9875894) with tilt (-2.7047232e-15 -1.2149926e-15 -3.0305026e-15) triclinic box = (-2.9680783e-07 -2.9680783e-07 -2.9680783e-07) to (4.9875894 4.9875894 4.9875894) with tilt (-2.7047232e-15 -1.2152954e-15 -3.0305026e-15) triclinic box = (-2.9680783e-07 -2.9680783e-07 -2.9680783e-07) to (4.9875894 4.9875894 4.9875894) with tilt (-2.7047232e-15 -1.2152954e-15 -3.0312579e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18454636 estimated absolute RMS force accuracy = 1.7793149e-05 estimated relative force accuracy = 1.2356658e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018548591 -13.3229 4145351.3 4145351.4 4145351.4 0.01599105 0.028742052 -0.018332753 -13.3229 4145351.3 4145351.4 4145351.4 0.01599105 0.028742052 -0.018332753 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9688179e-07 -2.9680783e-07 -2.9680783e-07) to (4.9888322 4.9875894 4.9875894) with tilt (-2.7047232e-15 -1.2152954e-15 -3.0312579e-15) triclinic box = (-2.9688179e-07 -2.9688179e-07 -2.9680783e-07) to (4.9888322 4.9888322 4.9875894) with tilt (-2.7047232e-15 -1.2152954e-15 -3.0312579e-15) triclinic box = (-2.9688179e-07 -2.9688179e-07 -2.9688179e-07) to (4.9888322 4.9888322 4.9888322) with tilt (-2.7047232e-15 -1.2152954e-15 -3.0312579e-15) triclinic box = (-2.9688179e-07 -2.9688179e-07 -2.9688179e-07) to (4.9888322 4.9888322 4.9888322) with tilt (-2.7053972e-15 -1.2152954e-15 -3.0312579e-15) triclinic box = (-2.9688179e-07 -2.9688179e-07 -2.9688179e-07) to (4.9888322 4.9888322 4.9888322) with tilt (-2.7053972e-15 -1.2155982e-15 -3.0312579e-15) triclinic box = (-2.9688179e-07 -2.9688179e-07 -2.9688179e-07) to (4.9888322 4.9888322 4.9888322) with tilt (-2.7053972e-15 -1.2155982e-15 -3.0320133e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18454383 estimated absolute RMS force accuracy = 1.7790855e-05 estimated relative force accuracy = 1.2355065e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0018997547 -13.322057 4137886.9 4137886.9 4137887 -0.025060824 -0.013472401 -0.012817832 -13.322057 4137886.9 4137886.9 4137887 -0.025060824 -0.013472401 -0.012817832 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9695575e-07 -2.9688179e-07 -2.9688179e-07) to (4.9900751 4.9888322 4.9888322) with tilt (-2.7053972e-15 -1.2155982e-15 -3.0320133e-15) triclinic box = (-2.9695575e-07 -2.9695575e-07 -2.9688179e-07) to (4.9900751 4.9900751 4.9888322) with tilt (-2.7053972e-15 -1.2155982e-15 -3.0320133e-15) triclinic box = (-2.9695575e-07 -2.9695575e-07 -2.9695575e-07) to (4.9900751 4.9900751 4.9900751) with tilt (-2.7053972e-15 -1.2155982e-15 -3.0320133e-15) triclinic box = (-2.9695575e-07 -2.9695575e-07 -2.9695575e-07) to (4.9900751 4.9900751 4.9900751) with tilt (-2.7060712e-15 -1.2155982e-15 -3.0320133e-15) triclinic box = (-2.9695575e-07 -2.9695575e-07 -2.9695575e-07) to (4.9900751 4.9900751 4.9900751) with tilt (-2.7060712e-15 -1.2159011e-15 -3.0320133e-15) triclinic box = (-2.9695575e-07 -2.9695575e-07 -2.9695575e-07) to (4.9900751 4.9900751 4.9900751) with tilt (-2.7060712e-15 -1.2159011e-15 -3.0327687e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18454129 estimated absolute RMS force accuracy = 1.7788563e-05 estimated relative force accuracy = 1.2353473e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0019498188 -13.321242 4130436.2 4130436.2 4130436.1 0.025953378 0.011654691 -0.025652645 -13.321242 4130436.2 4130436.2 4130436.1 0.025953378 0.011654691 -0.025652645 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9702972e-07 -2.9695575e-07 -2.9695575e-07) to (4.991318 4.9900751 4.9900751) with tilt (-2.7060712e-15 -1.2159011e-15 -3.0327687e-15) triclinic box = (-2.9702972e-07 -2.9702971e-07 -2.9695575e-07) to (4.991318 4.991318 4.9900751) with tilt (-2.7060712e-15 -1.2159011e-15 -3.0327687e-15) triclinic box = (-2.9702972e-07 -2.9702971e-07 -2.9702971e-07) to (4.991318 4.991318 4.991318) with tilt (-2.7060712e-15 -1.2159011e-15 -3.0327687e-15) triclinic box = (-2.9702972e-07 -2.9702971e-07 -2.9702971e-07) to (4.991318 4.991318 4.991318) with tilt (-2.7067452e-15 -1.2159011e-15 -3.0327687e-15) triclinic box = (-2.9702972e-07 -2.9702971e-07 -2.9702971e-07) to (4.991318 4.991318 4.991318) with tilt (-2.7067452e-15 -1.2162039e-15 -3.0327687e-15) triclinic box = (-2.9702972e-07 -2.9702971e-07 -2.9702971e-07) to (4.991318 4.991318 4.991318) with tilt (-2.7067452e-15 -1.2162039e-15 -3.033524e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18453876 estimated absolute RMS force accuracy = 1.7786273e-05 estimated relative force accuracy = 1.2351883e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0020007845 -13.320444 4122993.4 4122993.4 4122993.5 0.015480127 0.0078947279 0.049168966 -13.320444 4122993.4 4122993.4 4122993.5 0.015480127 0.0078947279 0.049168966 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9710368e-07 -2.9702971e-07 -2.9702971e-07) to (4.9925608 4.991318 4.991318) with tilt (-2.7067452e-15 -1.2162039e-15 -3.033524e-15) triclinic box = (-2.9710368e-07 -2.9710367e-07 -2.9702971e-07) to (4.9925608 4.9925608 4.991318) with tilt (-2.7067452e-15 -1.2162039e-15 -3.033524e-15) triclinic box = (-2.9710368e-07 -2.9710367e-07 -2.9710367e-07) to (4.9925608 4.9925608 4.9925608) with tilt (-2.7067452e-15 -1.2162039e-15 -3.033524e-15) triclinic box = (-2.9710368e-07 -2.9710367e-07 -2.9710367e-07) to (4.9925608 4.9925608 4.9925608) with tilt (-2.7074192e-15 -1.2162039e-15 -3.033524e-15) triclinic box = (-2.9710368e-07 -2.9710367e-07 -2.9710367e-07) to (4.9925608 4.9925608 4.9925608) with tilt (-2.7074192e-15 -1.2165068e-15 -3.033524e-15) triclinic box = (-2.9710368e-07 -2.9710367e-07 -2.9710367e-07) to (4.9925608 4.9925608 4.9925608) with tilt (-2.7074192e-15 -1.2165068e-15 -3.0342794e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18453623 estimated absolute RMS force accuracy = 1.7783985e-05 estimated relative force accuracy = 1.2350294e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.002051174 -13.31962 4115569.7 4115569.8 4115569.9 0.021743531 0.029219742 0.0075576837 -13.31962 4115569.7 4115569.8 4115569.9 0.021743531 0.029219742 0.0075576837 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9717764e-07 -2.9710367e-07 -2.9710367e-07) to (4.9938037 4.9925608 4.9925608) with tilt (-2.7074192e-15 -1.2165068e-15 -3.0342794e-15) triclinic box = (-2.9717764e-07 -2.9717764e-07 -2.9710367e-07) to (4.9938037 4.9938037 4.9925608) with tilt (-2.7074192e-15 -1.2165068e-15 -3.0342794e-15) triclinic box = (-2.9717764e-07 -2.9717764e-07 -2.9717764e-07) to (4.9938037 4.9938037 4.9938037) with tilt (-2.7074192e-15 -1.2165068e-15 -3.0342794e-15) triclinic box = (-2.9717764e-07 -2.9717764e-07 -2.9717764e-07) to (4.9938037 4.9938037 4.9938037) with tilt (-2.7080931e-15 -1.2165068e-15 -3.0342794e-15) triclinic box = (-2.9717764e-07 -2.9717764e-07 -2.9717764e-07) to (4.9938037 4.9938037 4.9938037) with tilt (-2.7080931e-15 -1.2168096e-15 -3.0342794e-15) triclinic box = (-2.9717764e-07 -2.9717764e-07 -2.9717764e-07) to (4.9938037 4.9938037 4.9938037) with tilt (-2.7080931e-15 -1.2168096e-15 -3.0350347e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18453371 estimated absolute RMS force accuracy = 1.7781699e-05 estimated relative force accuracy = 1.2348706e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0020996826 -13.318798 4108162.3 4108162.3 4108162.3 0.066717814 0.060937096 -0.032471388 -13.318798 4108162.3 4108162.3 4108162.3 0.066717814 0.060937096 -0.032471388 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.972516e-07 -2.9717764e-07 -2.9717764e-07) to (4.9950465 4.9938037 4.9938037) with tilt (-2.7080931e-15 -1.2168096e-15 -3.0350347e-15) triclinic box = (-2.972516e-07 -2.972516e-07 -2.9717764e-07) to (4.9950465 4.9950465 4.9938037) with tilt (-2.7080931e-15 -1.2168096e-15 -3.0350347e-15) triclinic box = (-2.972516e-07 -2.972516e-07 -2.972516e-07) to (4.9950465 4.9950465 4.9950465) with tilt (-2.7080931e-15 -1.2168096e-15 -3.0350347e-15) triclinic box = (-2.972516e-07 -2.972516e-07 -2.972516e-07) to (4.9950465 4.9950465 4.9950465) with tilt (-2.7087671e-15 -1.2168096e-15 -3.0350347e-15) triclinic box = (-2.972516e-07 -2.972516e-07 -2.972516e-07) to (4.9950465 4.9950465 4.9950465) with tilt (-2.7087671e-15 -1.2171124e-15 -3.0350347e-15) triclinic box = (-2.972516e-07 -2.972516e-07 -2.972516e-07) to (4.9950465 4.9950465 4.9950465) with tilt (-2.7087671e-15 -1.2171124e-15 -3.0357901e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18453118 estimated absolute RMS force accuracy = 1.7779415e-05 estimated relative force accuracy = 1.234712e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0021514119 -13.317969 4100769.6 4100769.6 4100769.5 -0.0072097515 -0.049503354 0.028315612 -13.317969 4100769.6 4100769.6 4100769.5 -0.0072097515 -0.049503354 0.028315612 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9732556e-07 -2.972516e-07 -2.972516e-07) to (4.9962894 4.9950465 4.9950465) with tilt (-2.7087671e-15 -1.2171124e-15 -3.0357901e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.972516e-07) to (4.9962894 4.9962894 4.9950465) with tilt (-2.7087671e-15 -1.2171124e-15 -3.0357901e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7087671e-15 -1.2171124e-15 -3.0357901e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2171124e-15 -3.0357901e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2174153e-15 -3.0357901e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2174153e-15 -3.0365455e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452865 estimated absolute RMS force accuracy = 1.7777133e-05 estimated relative force accuracy = 1.2345535e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 268 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0.0022015326 -13.317156 4093386.8 4093386.8 4093386.9 -0.05396783 -0.028488613 0.0097748979 -13.317156 4093386.8 4093386.8 4093386.9 -0.05396783 -0.028488613 0.0097748979 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4093386.8324558436871 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2174153e-15 -3.0365455e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2174153e-15 -3.0365455e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2174153e-15 -3.0365455e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2174153e-15 -3.0365455e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2174153e-15 -3.0365455e-15) triclinic box = (-2.9732556e-07 -2.9732556e-07 -2.9732556e-07) to (4.9962894 4.9962894 4.9962894) with tilt (-2.7094411e-15 -1.2174153e-15 -3.0365455e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452865 estimated absolute RMS force accuracy = 1.7777133e-05 estimated relative force accuracy = 1.2345535e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 268 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 268 0 -13.317156 4093386.8 4093386.8 4093386.9 -0.05396783 -0.028488617 0.0097748937 -13.317156 4093386.8 4093386.8 4093386.9 -0.05396783 -0.028488617 0.0097748937 271 0 -13.317158 4093384.8 4093384.8 4093384.9 -0.033399497 0.030881491 -0.0066564496 -13.317158 4093384.8 4093384.8 4093384.9 -0.033399497 0.030881491 -0.0066564496 Loop time of 0.123047 on 1 procs for 3 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.3171555653684 -13.3171575037538 -13.3171575037538 Force two-norm initial, final = 551.91963 551.91942 Force max component initial, final = 318.65095 318.65083 Final line search alpha, max atom move = 5.9857012e-13 1.9073486e-10 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10741 | 0.10741 | 0.10741 | 0.0 | 87.29 Bond | 1.5023e-05 | 1.5023e-05 | 1.5023e-05 | 0.0 | 0.01 Kspace | 0.00024988 | 0.00024988 | 0.00024988 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064754 | 0.0064754 | 0.0064754 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.616e-06 | 8.616e-06 | 8.616e-06 | 0.0 | 0.01 Other | | 0.008891 | | | 7.23 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452865 estimated absolute RMS force accuracy = 1.7777132e-05 estimated relative force accuracy = 1.2345535e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 271 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 271 0.002202042 -13.317158 4093384.4 4093384.3 4093384.4 -0.033378617 0.030880885 -0.0067275493 -13.317158 4093384.4 4093384.3 4093384.4 -0.033378617 0.030880885 -0.0067275493 304 0.001658472 -13.317156 4093389 4093388.9 4093388.9 0.0087079239 0.010280846 0.017996637 -13.317156 4093389 4093388.9 4093388.9 0.0087079239 0.010280846 0.017996637 Loop time of 0.0785804 on 1 procs for 33 steps with 20 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.317157503754 -13.3171549544779 -13.3171556310563 Force two-norm initial, final = 0.012782442 0.0099430701 Force max component initial, final = 0.002202042 0.001658472 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073511 | 0.073511 | 0.073511 | 0.0 | 93.55 Bond | 9.349e-06 | 9.349e-06 | 9.349e-06 | 0.0 | 0.01 Kspace | 0.00016819 | 0.00016819 | 0.00016819 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045368 | 0.0045368 | 0.0045368 | 0.0 | 5.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003553 | | | 0.45 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-4.2100157e-07 -4.2311715e-07 -4.2311715e-07) to (4.9713081 4.9962895 4.9962895) with tilt (-5.979789e-15 -2.9220289e-15 -2.5049455e-15) triclinic box = (-4.2100157e-07 -4.2100157e-07 -4.2311715e-07) to (4.9713081 4.9713081 4.9962895) with tilt (-5.979789e-15 -2.9220289e-15 -2.5049455e-15) triclinic box = (-4.2100157e-07 -4.2100157e-07 -4.2100157e-07) to (4.9713081 4.9713081 4.9713081) with tilt (-5.979789e-15 -2.9220289e-15 -2.5049455e-15) triclinic box = (-4.2100157e-07 -4.2100157e-07 -4.2100157e-07) to (4.9713081 4.9713081 4.9713081) with tilt (-5.94989e-15 -2.9220289e-15 -2.5049455e-15) triclinic box = (-4.2100157e-07 -4.2100157e-07 -4.2100157e-07) to (4.9713081 4.9713081 4.9713081) with tilt (-5.94989e-15 -2.9074188e-15 -2.5049455e-15) triclinic box = (-4.2100157e-07 -4.2100157e-07 -4.2100157e-07) to (4.9713081 4.9713081 4.9713081) with tilt (-5.94989e-15 -2.9074188e-15 -2.4924207e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457957 estimated absolute RMS force accuracy = 1.7823384e-05 estimated relative force accuracy = 1.2377655e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0019086066 -13.33316 4244562.9 4244562.9 4244562.9 0.04768498 -0.0070795046 0.033783893 -13.33316 4244562.9 4244562.9 4244562.9 0.04768498 -0.0070795046 0.033783893 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2110735e-07 -4.2100157e-07 -4.2100157e-07) to (4.9725571 4.9713081 4.9713081) with tilt (-5.94989e-15 -2.9074188e-15 -2.4924207e-15) triclinic box = (-4.2110735e-07 -4.2110735e-07 -4.2100157e-07) to (4.9725571 4.9725571 4.9713081) with tilt (-5.94989e-15 -2.9074188e-15 -2.4924207e-15) triclinic box = (-4.2110735e-07 -4.2110735e-07 -4.2110735e-07) to (4.9725571 4.9725571 4.9725571) with tilt (-5.94989e-15 -2.9074188e-15 -2.4924207e-15) triclinic box = (-4.2110735e-07 -4.2110735e-07 -4.2110735e-07) to (4.9725571 4.9725571 4.9725571) with tilt (-5.951385e-15 -2.9074188e-15 -2.4924207e-15) triclinic box = (-4.2110735e-07 -4.2110735e-07 -4.2110735e-07) to (4.9725571 4.9725571 4.9725571) with tilt (-5.951385e-15 -2.9081493e-15 -2.4924207e-15) triclinic box = (-4.2110735e-07 -4.2110735e-07 -4.2110735e-07) to (4.9725571 4.9725571 4.9725571) with tilt (-5.951385e-15 -2.9081493e-15 -2.493047e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457702 estimated absolute RMS force accuracy = 1.7821052e-05 estimated relative force accuracy = 1.2376036e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018961347 -13.33238 4236862.4 4236862.5 4236862.4 -0.017716964 0.057315114 -0.023861648 -13.33238 4236862.4 4236862.5 4236862.4 -0.017716964 0.057315114 -0.023861648 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2121313e-07 -4.2110735e-07 -4.2110735e-07) to (4.9738062 4.9725571 4.9725571) with tilt (-5.951385e-15 -2.9081493e-15 -2.493047e-15) triclinic box = (-4.2121313e-07 -4.2121313e-07 -4.2110735e-07) to (4.9738062 4.9738062 4.9725571) with tilt (-5.951385e-15 -2.9081493e-15 -2.493047e-15) triclinic box = (-4.2121313e-07 -4.2121313e-07 -4.2121313e-07) to (4.9738062 4.9738062 4.9738062) with tilt (-5.951385e-15 -2.9081493e-15 -2.493047e-15) triclinic box = (-4.2121313e-07 -4.2121313e-07 -4.2121313e-07) to (4.9738062 4.9738062 4.9738062) with tilt (-5.9528799e-15 -2.9081493e-15 -2.493047e-15) triclinic box = (-4.2121313e-07 -4.2121313e-07 -4.2121313e-07) to (4.9738062 4.9738062 4.9738062) with tilt (-5.9528799e-15 -2.9088798e-15 -2.493047e-15) triclinic box = (-4.2121313e-07 -4.2121313e-07 -4.2121313e-07) to (4.9738062 4.9738062 4.9738062) with tilt (-5.9528799e-15 -2.9088798e-15 -2.4936732e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457447 estimated absolute RMS force accuracy = 1.7818722e-05 estimated relative force accuracy = 1.2374418e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018844673 -13.3316 4229176.2 4229176.2 4229176.2 0.051059618 -0.019567014 -0.0089212607 -13.3316 4229176.2 4229176.2 4229176.2 0.051059618 -0.019567014 -0.0089212607 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72408 ave 72408 max 72408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72408 Ave neighs/atom = 3620.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2131891e-07 -4.2121313e-07 -4.2121313e-07) to (4.9750553 4.9738062 4.9738062) with tilt (-5.9528799e-15 -2.9088798e-15 -2.4936732e-15) triclinic box = (-4.2131891e-07 -4.213189e-07 -4.2121313e-07) to (4.9750553 4.9750553 4.9738062) with tilt (-5.9528799e-15 -2.9088798e-15 -2.4936732e-15) triclinic box = (-4.2131891e-07 -4.213189e-07 -4.2131891e-07) to (4.9750553 4.9750553 4.9750553) with tilt (-5.9528799e-15 -2.9088798e-15 -2.4936732e-15) triclinic box = (-4.2131891e-07 -4.213189e-07 -4.2131891e-07) to (4.9750553 4.9750553 4.9750553) with tilt (-5.9543749e-15 -2.9088798e-15 -2.4936732e-15) triclinic box = (-4.2131891e-07 -4.213189e-07 -4.2131891e-07) to (4.9750553 4.9750553 4.9750553) with tilt (-5.9543749e-15 -2.9096103e-15 -2.4936732e-15) triclinic box = (-4.2131891e-07 -4.213189e-07 -4.2131891e-07) to (4.9750553 4.9750553 4.9750553) with tilt (-5.9543749e-15 -2.9096103e-15 -2.4942995e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18457192 estimated absolute RMS force accuracy = 1.7816395e-05 estimated relative force accuracy = 1.2372801e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018696334 -13.33085 4221502.4 4221502.4 4221502.3 0.021051475 -0.028624442 -0.0072263753 -13.33085 4221502.4 4221502.4 4221502.3 0.021051475 -0.028624442 -0.0072263753 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72312 ave 72312 max 72312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72312 Ave neighs/atom = 3615.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2142469e-07 -4.213189e-07 -4.2131891e-07) to (4.9763044 4.9750553 4.9750553) with tilt (-5.9543749e-15 -2.9096103e-15 -2.4942995e-15) triclinic box = (-4.2142469e-07 -4.2142468e-07 -4.2131891e-07) to (4.9763044 4.9763044 4.9750553) with tilt (-5.9543749e-15 -2.9096103e-15 -2.4942995e-15) triclinic box = (-4.2142469e-07 -4.2142468e-07 -4.2142469e-07) to (4.9763044 4.9763044 4.9763044) with tilt (-5.9543749e-15 -2.9096103e-15 -2.4942995e-15) triclinic box = (-4.2142469e-07 -4.2142468e-07 -4.2142469e-07) to (4.9763044 4.9763044 4.9763044) with tilt (-5.9558698e-15 -2.9096103e-15 -2.4942995e-15) triclinic box = (-4.2142469e-07 -4.2142468e-07 -4.2142469e-07) to (4.9763044 4.9763044 4.9763044) with tilt (-5.9558698e-15 -2.9103408e-15 -2.4942995e-15) triclinic box = (-4.2142469e-07 -4.2142468e-07 -4.2142469e-07) to (4.9763044 4.9763044 4.9763044) with tilt (-5.9558698e-15 -2.9103408e-15 -2.4949257e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18456937 estimated absolute RMS force accuracy = 1.7814069e-05 estimated relative force accuracy = 1.2371186e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018581305 -13.330054 4213849.6 4213849.5 4213849.5 -0.078230059 -0.020514221 0.022916313 -13.330054 4213849.6 4213849.5 4213849.5 -0.078230059 -0.020514221 0.022916313 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72312 ave 72312 max 72312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72312 Ave neighs/atom = 3615.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2153047e-07 -4.2142468e-07 -4.2142469e-07) to (4.9775534 4.9763044 4.9763044) with tilt (-5.9558698e-15 -2.9103408e-15 -2.4949257e-15) triclinic box = (-4.2153047e-07 -4.2153046e-07 -4.2142469e-07) to (4.9775534 4.9775534 4.9763044) with tilt (-5.9558698e-15 -2.9103408e-15 -2.4949257e-15) triclinic box = (-4.2153047e-07 -4.2153046e-07 -4.2153047e-07) to (4.9775534 4.9775534 4.9775534) with tilt (-5.9558698e-15 -2.9103408e-15 -2.4949257e-15) triclinic box = (-4.2153047e-07 -4.2153046e-07 -4.2153047e-07) to (4.9775534 4.9775534 4.9775534) with tilt (-5.9573648e-15 -2.9103408e-15 -2.4949257e-15) triclinic box = (-4.2153047e-07 -4.2153046e-07 -4.2153047e-07) to (4.9775534 4.9775534 4.9775534) with tilt (-5.9573648e-15 -2.9110713e-15 -2.4949257e-15) triclinic box = (-4.2153047e-07 -4.2153046e-07 -4.2153047e-07) to (4.9775534 4.9775534 4.9775534) with tilt (-5.9573648e-15 -2.9110713e-15 -2.4955519e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18456682 estimated absolute RMS force accuracy = 1.7811745e-05 estimated relative force accuracy = 1.2369573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018460735 -13.32927 4206207.6 4206207.7 4206207.6 -0.017815242 -0.011478786 0.10396597 -13.32927 4206207.6 4206207.7 4206207.6 -0.017815242 -0.011478786 0.10396597 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72216 ave 72216 max 72216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72216 Ave neighs/atom = 3610.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2163625e-07 -4.2153046e-07 -4.2153047e-07) to (4.9788025 4.9775534 4.9775534) with tilt (-5.9573648e-15 -2.9110713e-15 -2.4955519e-15) triclinic box = (-4.2163625e-07 -4.2163624e-07 -4.2153047e-07) to (4.9788025 4.9788025 4.9775534) with tilt (-5.9573648e-15 -2.9110713e-15 -2.4955519e-15) triclinic box = (-4.2163625e-07 -4.2163624e-07 -4.2163624e-07) to (4.9788025 4.9788025 4.9788025) with tilt (-5.9573648e-15 -2.9110713e-15 -2.4955519e-15) triclinic box = (-4.2163625e-07 -4.2163624e-07 -4.2163624e-07) to (4.9788025 4.9788025 4.9788025) with tilt (-5.9588597e-15 -2.9110713e-15 -2.4955519e-15) triclinic box = (-4.2163625e-07 -4.2163624e-07 -4.2163624e-07) to (4.9788025 4.9788025 4.9788025) with tilt (-5.9588597e-15 -2.9118018e-15 -2.4955519e-15) triclinic box = (-4.2163625e-07 -4.2163624e-07 -4.2163624e-07) to (4.9788025 4.9788025 4.9788025) with tilt (-5.9588597e-15 -2.9118018e-15 -2.4961782e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18456427 estimated absolute RMS force accuracy = 1.7809424e-05 estimated relative force accuracy = 1.236796e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018325497 -13.32849 4198583.2 4198583.1 4198583.1 -0.02530533 -0.013475342 -0.019570803 -13.32849 4198583.2 4198583.1 4198583.1 -0.02530533 -0.013475342 -0.019570803 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72216 ave 72216 max 72216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72216 Ave neighs/atom = 3610.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2174203e-07 -4.2163624e-07 -4.2163624e-07) to (4.9800516 4.9788025 4.9788025) with tilt (-5.9588597e-15 -2.9118018e-15 -2.4961782e-15) triclinic box = (-4.2174203e-07 -4.2174202e-07 -4.2163624e-07) to (4.9800516 4.9800516 4.9788025) with tilt (-5.9588597e-15 -2.9118018e-15 -2.4961782e-15) triclinic box = (-4.2174203e-07 -4.2174202e-07 -4.2174202e-07) to (4.9800516 4.9800516 4.9800516) with tilt (-5.9588597e-15 -2.9118018e-15 -2.4961782e-15) triclinic box = (-4.2174203e-07 -4.2174202e-07 -4.2174202e-07) to (4.9800516 4.9800516 4.9800516) with tilt (-5.9603547e-15 -2.9118018e-15 -2.4961782e-15) triclinic box = (-4.2174203e-07 -4.2174202e-07 -4.2174202e-07) to (4.9800516 4.9800516 4.9800516) with tilt (-5.9603547e-15 -2.9125324e-15 -2.4961782e-15) triclinic box = (-4.2174203e-07 -4.2174202e-07 -4.2174202e-07) to (4.9800516 4.9800516 4.9800516) with tilt (-5.9603547e-15 -2.9125324e-15 -2.4968044e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18456172 estimated absolute RMS force accuracy = 1.7807104e-05 estimated relative force accuracy = 1.2366349e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018195268 -13.327703 4190971.5 4190971.7 4190971.6 0.041277408 0.048087621 0.039309882 -13.327703 4190971.5 4190971.7 4190971.6 0.041277408 0.048087621 0.039309882 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72216 ave 72216 max 72216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72216 Ave neighs/atom = 3610.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2184781e-07 -4.2174202e-07 -4.2174202e-07) to (4.9813006 4.9800516 4.9800516) with tilt (-5.9603547e-15 -2.9125324e-15 -2.4968044e-15) triclinic box = (-4.2184781e-07 -4.218478e-07 -4.2174202e-07) to (4.9813006 4.9813006 4.9800516) with tilt (-5.9603547e-15 -2.9125324e-15 -2.4968044e-15) triclinic box = (-4.2184781e-07 -4.218478e-07 -4.218478e-07) to (4.9813006 4.9813006 4.9813006) with tilt (-5.9603547e-15 -2.9125324e-15 -2.4968044e-15) triclinic box = (-4.2184781e-07 -4.218478e-07 -4.218478e-07) to (4.9813006 4.9813006 4.9813006) with tilt (-5.9618496e-15 -2.9125324e-15 -2.4968044e-15) triclinic box = (-4.2184781e-07 -4.218478e-07 -4.218478e-07) to (4.9813006 4.9813006 4.9813006) with tilt (-5.9618496e-15 -2.9132629e-15 -2.4968044e-15) triclinic box = (-4.2184781e-07 -4.218478e-07 -4.218478e-07) to (4.9813006 4.9813006 4.9813006) with tilt (-5.9618496e-15 -2.9132629e-15 -2.4974306e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18455918 estimated absolute RMS force accuracy = 1.7804786e-05 estimated relative force accuracy = 1.236474e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.001808903 -13.326904 4183375.9 4183375.8 4183375.9 -0.02522262 -0.023967221 -0.035303141 -13.326904 4183375.9 4183375.8 4183375.9 -0.02522262 -0.023967221 -0.035303141 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72216 ave 72216 max 72216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72216 Ave neighs/atom = 3610.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2195358e-07 -4.218478e-07 -4.218478e-07) to (4.9825497 4.9813006 4.9813006) with tilt (-5.9618496e-15 -2.9132629e-15 -2.4974306e-15) triclinic box = (-4.2195358e-07 -4.2195358e-07 -4.218478e-07) to (4.9825497 4.9825497 4.9813006) with tilt (-5.9618496e-15 -2.9132629e-15 -2.4974306e-15) triclinic box = (-4.2195358e-07 -4.2195358e-07 -4.2195358e-07) to (4.9825497 4.9825497 4.9825497) with tilt (-5.9618496e-15 -2.9132629e-15 -2.4974306e-15) triclinic box = (-4.2195358e-07 -4.2195358e-07 -4.2195358e-07) to (4.9825497 4.9825497 4.9825497) with tilt (-5.9633446e-15 -2.9132629e-15 -2.4974306e-15) triclinic box = (-4.2195358e-07 -4.2195358e-07 -4.2195358e-07) to (4.9825497 4.9825497 4.9825497) with tilt (-5.9633446e-15 -2.9139934e-15 -2.4974306e-15) triclinic box = (-4.2195358e-07 -4.2195358e-07 -4.2195358e-07) to (4.9825497 4.9825497 4.9825497) with tilt (-5.9633446e-15 -2.9139934e-15 -2.4980569e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18455663 estimated absolute RMS force accuracy = 1.7802471e-05 estimated relative force accuracy = 1.2363132e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017962287 -13.32611 4175796.5 4175796.5 4175796.4 -0.035985431 -0.0074639691 -0.088577651 -13.32611 4175796.5 4175796.5 4175796.4 -0.035985431 -0.0074639691 -0.088577651 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72120 ave 72120 max 72120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72120 Ave neighs/atom = 3606 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2205936e-07 -4.2195358e-07 -4.2195358e-07) to (4.9837988 4.9825497 4.9825497) with tilt (-5.9633446e-15 -2.9139934e-15 -2.4980569e-15) triclinic box = (-4.2205936e-07 -4.2205936e-07 -4.2195358e-07) to (4.9837988 4.9837988 4.9825497) with tilt (-5.9633446e-15 -2.9139934e-15 -2.4980569e-15) triclinic box = (-4.2205936e-07 -4.2205936e-07 -4.2205936e-07) to (4.9837988 4.9837988 4.9837988) with tilt (-5.9633446e-15 -2.9139934e-15 -2.4980569e-15) triclinic box = (-4.2205936e-07 -4.2205936e-07 -4.2205936e-07) to (4.9837988 4.9837988 4.9837988) with tilt (-5.9648395e-15 -2.9139934e-15 -2.4980569e-15) triclinic box = (-4.2205936e-07 -4.2205936e-07 -4.2205936e-07) to (4.9837988 4.9837988 4.9837988) with tilt (-5.9648395e-15 -2.9147239e-15 -2.4980569e-15) triclinic box = (-4.2205936e-07 -4.2205936e-07 -4.2205936e-07) to (4.9837988 4.9837988 4.9837988) with tilt (-5.9648395e-15 -2.9147239e-15 -2.4986831e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18455408 estimated absolute RMS force accuracy = 1.7800157e-05 estimated relative force accuracy = 1.2361525e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017838301 -13.325319 4168228.8 4168228.8 4168228.8 0.030218266 -0.01447791 -0.040388241 -13.325319 4168228.8 4168228.8 4168228.8 0.030218266 -0.01447791 -0.040388241 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72024 ave 72024 max 72024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72024 Ave neighs/atom = 3601.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2216514e-07 -4.2205936e-07 -4.2205936e-07) to (4.9850479 4.9837988 4.9837988) with tilt (-5.9648395e-15 -2.9147239e-15 -2.4986831e-15) triclinic box = (-4.2216514e-07 -4.2216514e-07 -4.2205936e-07) to (4.9850479 4.9850479 4.9837988) with tilt (-5.9648395e-15 -2.9147239e-15 -2.4986831e-15) triclinic box = (-4.2216514e-07 -4.2216514e-07 -4.2216514e-07) to (4.9850479 4.9850479 4.9850479) with tilt (-5.9648395e-15 -2.9147239e-15 -2.4986831e-15) triclinic box = (-4.2216514e-07 -4.2216514e-07 -4.2216514e-07) to (4.9850479 4.9850479 4.9850479) with tilt (-5.9663345e-15 -2.9147239e-15 -2.4986831e-15) triclinic box = (-4.2216514e-07 -4.2216514e-07 -4.2216514e-07) to (4.9850479 4.9850479 4.9850479) with tilt (-5.9663345e-15 -2.9154544e-15 -2.4986831e-15) triclinic box = (-4.2216514e-07 -4.2216514e-07 -4.2216514e-07) to (4.9850479 4.9850479 4.9850479) with tilt (-5.9663345e-15 -2.9154544e-15 -2.4993093e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18455154 estimated absolute RMS force accuracy = 1.7797846e-05 estimated relative force accuracy = 1.235992e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.001768631 -13.324513 4160677.3 4160677.5 4160677.5 0.034423426 -0.013458718 0.035508347 -13.324513 4160677.3 4160677.5 4160677.5 0.034423426 -0.013458718 0.035508347 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71928 ave 71928 max 71928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71928 Ave neighs/atom = 3596.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2227092e-07 -4.2216514e-07 -4.2216514e-07) to (4.9862969 4.9850479 4.9850479) with tilt (-5.9663345e-15 -2.9154544e-15 -2.4993093e-15) triclinic box = (-4.2227092e-07 -4.2227092e-07 -4.2216514e-07) to (4.9862969 4.9862969 4.9850479) with tilt (-5.9663345e-15 -2.9154544e-15 -2.4993093e-15) triclinic box = (-4.2227092e-07 -4.2227092e-07 -4.2227092e-07) to (4.9862969 4.9862969 4.9862969) with tilt (-5.9663345e-15 -2.9154544e-15 -2.4993093e-15) triclinic box = (-4.2227092e-07 -4.2227092e-07 -4.2227092e-07) to (4.9862969 4.9862969 4.9862969) with tilt (-5.9678294e-15 -2.9154544e-15 -2.4993093e-15) triclinic box = (-4.2227092e-07 -4.2227092e-07 -4.2227092e-07) to (4.9862969 4.9862969 4.9862969) with tilt (-5.9678294e-15 -2.9161849e-15 -2.4993093e-15) triclinic box = (-4.2227092e-07 -4.2227092e-07 -4.2227092e-07) to (4.9862969 4.9862969 4.9862969) with tilt (-5.9678294e-15 -2.9161849e-15 -2.4999356e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18454899 estimated absolute RMS force accuracy = 1.7795536e-05 estimated relative force accuracy = 1.2358316e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017579766 -13.32369 4153146.9 4153146.8 4153146.9 -0.0050978043 0.040202892 0.03939296 -13.32369 4153146.9 4153146.8 4153146.9 -0.0050978043 0.040202892 0.03939296 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71928 ave 71928 max 71928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71928 Ave neighs/atom = 3596.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.223767e-07 -4.2227092e-07 -4.2227092e-07) to (4.987546 4.9862969 4.9862969) with tilt (-5.9678294e-15 -2.9161849e-15 -2.4999356e-15) triclinic box = (-4.223767e-07 -4.223767e-07 -4.2227092e-07) to (4.987546 4.987546 4.9862969) with tilt (-5.9678294e-15 -2.9161849e-15 -2.4999356e-15) triclinic box = (-4.223767e-07 -4.223767e-07 -4.223767e-07) to (4.987546 4.987546 4.987546) with tilt (-5.9678294e-15 -2.9161849e-15 -2.4999356e-15) triclinic box = (-4.223767e-07 -4.223767e-07 -4.223767e-07) to (4.987546 4.987546 4.987546) with tilt (-5.9693244e-15 -2.9161849e-15 -2.4999356e-15) triclinic box = (-4.223767e-07 -4.223767e-07 -4.223767e-07) to (4.987546 4.987546 4.987546) with tilt (-5.9693244e-15 -2.9169154e-15 -2.4999356e-15) triclinic box = (-4.223767e-07 -4.223767e-07 -4.223767e-07) to (4.987546 4.987546 4.987546) with tilt (-5.9693244e-15 -2.9169154e-15 -2.5005618e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18454645 estimated absolute RMS force accuracy = 1.7793229e-05 estimated relative force accuracy = 1.2356713e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017472436 -13.322928 4145615.7 4145615.7 4145615.8 -0.05045548 0.023193934 0.0017177856 -13.322928 4145615.7 4145615.7 4145615.8 -0.05045548 0.023193934 0.0017177856 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2248248e-07 -4.223767e-07 -4.223767e-07) to (4.9887951 4.987546 4.987546) with tilt (-5.9693244e-15 -2.9169154e-15 -2.5005618e-15) triclinic box = (-4.2248248e-07 -4.2248248e-07 -4.223767e-07) to (4.9887951 4.9887951 4.987546) with tilt (-5.9693244e-15 -2.9169154e-15 -2.5005618e-15) triclinic box = (-4.2248248e-07 -4.2248248e-07 -4.2248248e-07) to (4.9887951 4.9887951 4.9887951) with tilt (-5.9693244e-15 -2.9169154e-15 -2.5005618e-15) triclinic box = (-4.2248248e-07 -4.2248248e-07 -4.2248248e-07) to (4.9887951 4.9887951 4.9887951) with tilt (-5.9708193e-15 -2.9169154e-15 -2.5005618e-15) triclinic box = (-4.2248248e-07 -4.2248248e-07 -4.2248248e-07) to (4.9887951 4.9887951 4.9887951) with tilt (-5.9708193e-15 -2.9176459e-15 -2.5005618e-15) triclinic box = (-4.2248248e-07 -4.2248248e-07 -4.2248248e-07) to (4.9887951 4.9887951 4.9887951) with tilt (-5.9708193e-15 -2.9176459e-15 -2.5011881e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845439 estimated absolute RMS force accuracy = 1.7790923e-05 estimated relative force accuracy = 1.2355112e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017302234 -13.32208 4138113.3 4138113.3 4138113.2 -0.012609449 -0.090789039 -0.02144595 -13.32208 4138113.3 4138113.3 4138113.2 -0.012609449 -0.090789039 -0.02144595 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2258826e-07 -4.2248248e-07 -4.2248248e-07) to (4.9900442 4.9887951 4.9887951) with tilt (-5.9708193e-15 -2.9176459e-15 -2.5011881e-15) triclinic box = (-4.2258826e-07 -4.2258826e-07 -4.2248248e-07) to (4.9900442 4.9900442 4.9887951) with tilt (-5.9708193e-15 -2.9176459e-15 -2.5011881e-15) triclinic box = (-4.2258826e-07 -4.2258826e-07 -4.2258826e-07) to (4.9900442 4.9900442 4.9900442) with tilt (-5.9708193e-15 -2.9176459e-15 -2.5011881e-15) triclinic box = (-4.2258826e-07 -4.2258826e-07 -4.2258826e-07) to (4.9900442 4.9900442 4.9900442) with tilt (-5.9723142e-15 -2.9176459e-15 -2.5011881e-15) triclinic box = (-4.2258826e-07 -4.2258826e-07 -4.2258826e-07) to (4.9900442 4.9900442 4.9900442) with tilt (-5.9723142e-15 -2.9183764e-15 -2.5011881e-15) triclinic box = (-4.2258826e-07 -4.2258826e-07 -4.2258826e-07) to (4.9900442 4.9900442 4.9900442) with tilt (-5.9723142e-15 -2.9183764e-15 -2.5018143e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18454136 estimated absolute RMS force accuracy = 1.778862e-05 estimated relative force accuracy = 1.2353513e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017204378 -13.321262 4130624.8 4130624.8 4130624.7 0.026640886 0.018430955 0.045163678 -13.321262 4130624.8 4130624.8 4130624.7 0.026640886 0.018430955 0.045163678 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2269404e-07 -4.2258826e-07 -4.2258826e-07) to (4.9912932 4.9900442 4.9900442) with tilt (-5.9723142e-15 -2.9183764e-15 -2.5018143e-15) triclinic box = (-4.2269404e-07 -4.2269404e-07 -4.2258826e-07) to (4.9912932 4.9912932 4.9900442) with tilt (-5.9723142e-15 -2.9183764e-15 -2.5018143e-15) triclinic box = (-4.2269404e-07 -4.2269404e-07 -4.2269404e-07) to (4.9912932 4.9912932 4.9912932) with tilt (-5.9723142e-15 -2.9183764e-15 -2.5018143e-15) triclinic box = (-4.2269404e-07 -4.2269404e-07 -4.2269404e-07) to (4.9912932 4.9912932 4.9912932) with tilt (-5.9738092e-15 -2.9183764e-15 -2.5018143e-15) triclinic box = (-4.2269404e-07 -4.2269404e-07 -4.2269404e-07) to (4.9912932 4.9912932 4.9912932) with tilt (-5.9738092e-15 -2.9191069e-15 -2.5018143e-15) triclinic box = (-4.2269404e-07 -4.2269404e-07 -4.2269404e-07) to (4.9912932 4.9912932 4.9912932) with tilt (-5.9738092e-15 -2.9191069e-15 -2.5024405e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18453881 estimated absolute RMS force accuracy = 1.7786318e-05 estimated relative force accuracy = 1.2351914e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017081323 -13.32046 4123144.9 4123144.8 4123144.8 0.0054048884 -0.012674939 0.0052998146 -13.32046 4123144.9 4123144.8 4123144.8 0.0054048884 -0.012674939 0.0052998146 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2279982e-07 -4.2269404e-07 -4.2269404e-07) to (4.9925423 4.9912932 4.9912932) with tilt (-5.9738092e-15 -2.9191069e-15 -2.5024405e-15) triclinic box = (-4.2279982e-07 -4.2279981e-07 -4.2269404e-07) to (4.9925423 4.9925423 4.9912932) with tilt (-5.9738092e-15 -2.9191069e-15 -2.5024405e-15) triclinic box = (-4.2279982e-07 -4.2279981e-07 -4.2279982e-07) to (4.9925423 4.9925423 4.9925423) with tilt (-5.9738092e-15 -2.9191069e-15 -2.5024405e-15) triclinic box = (-4.2279982e-07 -4.2279981e-07 -4.2279982e-07) to (4.9925423 4.9925423 4.9925423) with tilt (-5.9753041e-15 -2.9191069e-15 -2.5024405e-15) triclinic box = (-4.2279982e-07 -4.2279981e-07 -4.2279982e-07) to (4.9925423 4.9925423 4.9925423) with tilt (-5.9753041e-15 -2.9198374e-15 -2.5024405e-15) triclinic box = (-4.2279982e-07 -4.2279981e-07 -4.2279982e-07) to (4.9925423 4.9925423 4.9925423) with tilt (-5.9753041e-15 -2.9198374e-15 -2.5030668e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18453627 estimated absolute RMS force accuracy = 1.7784019e-05 estimated relative force accuracy = 1.2350317e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0016944885 -13.319633 4115683.4 4115683.4 4115683.4 0.01743062 0.035199555 0.0093140133 -13.319633 4115683.4 4115683.4 4115683.4 0.01743062 0.035199555 0.0093140133 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.229056e-07 -4.2279981e-07 -4.2279982e-07) to (4.9937914 4.9925423 4.9925423) with tilt (-5.9753041e-15 -2.9198374e-15 -2.5030668e-15) triclinic box = (-4.229056e-07 -4.2290559e-07 -4.2279982e-07) to (4.9937914 4.9937914 4.9925423) with tilt (-5.9753041e-15 -2.9198374e-15 -2.5030668e-15) triclinic box = (-4.229056e-07 -4.2290559e-07 -4.229056e-07) to (4.9937914 4.9937914 4.9937914) with tilt (-5.9753041e-15 -2.9198374e-15 -2.5030668e-15) triclinic box = (-4.229056e-07 -4.2290559e-07 -4.229056e-07) to (4.9937914 4.9937914 4.9937914) with tilt (-5.9767991e-15 -2.9198374e-15 -2.5030668e-15) triclinic box = (-4.229056e-07 -4.2290559e-07 -4.229056e-07) to (4.9937914 4.9937914 4.9937914) with tilt (-5.9767991e-15 -2.9205679e-15 -2.5030668e-15) triclinic box = (-4.229056e-07 -4.2290559e-07 -4.229056e-07) to (4.9937914 4.9937914 4.9937914) with tilt (-5.9767991e-15 -2.9205679e-15 -2.503693e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18453373 estimated absolute RMS force accuracy = 1.7781721e-05 estimated relative force accuracy = 1.2348722e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0016808697 -13.318806 4108238.8 4108238.9 4108238.9 0.0060818464 0.033742831 -0.043039295 -13.318806 4108238.8 4108238.9 4108238.9 0.0060818464 0.033742831 -0.043039295 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71832 ave 71832 max 71832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71832 Ave neighs/atom = 3591.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2301138e-07 -4.2290559e-07 -4.229056e-07) to (4.9950404 4.9937914 4.9937914) with tilt (-5.9767991e-15 -2.9205679e-15 -2.503693e-15) triclinic box = (-4.2301138e-07 -4.2301137e-07 -4.229056e-07) to (4.9950404 4.9950404 4.9937914) with tilt (-5.9767991e-15 -2.9205679e-15 -2.503693e-15) triclinic box = (-4.2301138e-07 -4.2301137e-07 -4.2301138e-07) to (4.9950404 4.9950404 4.9950404) with tilt (-5.9767991e-15 -2.9205679e-15 -2.503693e-15) triclinic box = (-4.2301138e-07 -4.2301137e-07 -4.2301138e-07) to (4.9950404 4.9950404 4.9950404) with tilt (-5.978294e-15 -2.9205679e-15 -2.503693e-15) triclinic box = (-4.2301138e-07 -4.2301137e-07 -4.2301138e-07) to (4.9950404 4.9950404 4.9950404) with tilt (-5.978294e-15 -2.9212984e-15 -2.503693e-15) triclinic box = (-4.2301138e-07 -4.2301137e-07 -4.2301138e-07) to (4.9950404 4.9950404 4.9950404) with tilt (-5.978294e-15 -2.9212984e-15 -2.5043192e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18453119 estimated absolute RMS force accuracy = 1.7779426e-05 estimated relative force accuracy = 1.2347128e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0016687972 -13.317973 4100808.7 4100808.7 4100808.7 -0.023242433 0.027720311 0.042002943 -13.317973 4100808.7 4100808.7 4100808.7 -0.023242433 0.027720311 0.042002943 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2311716e-07 -4.2301137e-07 -4.2301138e-07) to (4.9962895 4.9950404 4.9950404) with tilt (-5.978294e-15 -2.9212984e-15 -2.5043192e-15) triclinic box = (-4.2311716e-07 -4.2311715e-07 -4.2301138e-07) to (4.9962895 4.9962895 4.9950404) with tilt (-5.978294e-15 -2.9212984e-15 -2.5043192e-15) triclinic box = (-4.2311716e-07 -4.2311715e-07 -4.2311715e-07) to (4.9962895 4.9962895 4.9962895) with tilt (-5.978294e-15 -2.9212984e-15 -2.5043192e-15) triclinic box = (-4.2311716e-07 -4.2311715e-07 -4.2311715e-07) to (4.9962895 4.9962895 4.9962895) with tilt (-5.979789e-15 -2.9212984e-15 -2.5043192e-15) triclinic box = (-4.2311716e-07 -4.2311715e-07 -4.2311715e-07) to (4.9962895 4.9962895 4.9962895) with tilt (-5.979789e-15 -2.9220289e-15 -2.5043192e-15) triclinic box = (-4.2311716e-07 -4.2311715e-07 -4.2311715e-07) to (4.9962895 4.9962895 4.9962895) with tilt (-5.979789e-15 -2.9220289e-15 -2.5049455e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452865 estimated absolute RMS force accuracy = 1.7777132e-05 estimated relative force accuracy = 1.2345535e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.001658472 -13.317156 4093389 4093388.9 4093388.9 0.0087079176 0.010280837 0.017996902 -13.317156 4093389 4093388.9 4093388.9 0.0087079176 0.010280837 0.017996902 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2322294e-07 -4.2311715e-07 -4.2311715e-07) to (4.9975386 4.9962895 4.9962895) with tilt (-5.979789e-15 -2.9220289e-15 -2.5049455e-15) triclinic box = (-4.2322294e-07 -4.2322293e-07 -4.2311715e-07) to (4.9975386 4.9975386 4.9962895) with tilt (-5.979789e-15 -2.9220289e-15 -2.5049455e-15) triclinic box = (-4.2322294e-07 -4.2322293e-07 -4.2322293e-07) to (4.9975386 4.9975386 4.9975386) with tilt (-5.979789e-15 -2.9220289e-15 -2.5049455e-15) triclinic box = (-4.2322294e-07 -4.2322293e-07 -4.2322293e-07) to (4.9975386 4.9975386 4.9975386) with tilt (-5.9812839e-15 -2.9220289e-15 -2.5049455e-15) triclinic box = (-4.2322294e-07 -4.2322293e-07 -4.2322293e-07) to (4.9975386 4.9975386 4.9975386) with tilt (-5.9812839e-15 -2.9227595e-15 -2.5049455e-15) triclinic box = (-4.2322294e-07 -4.2322293e-07 -4.2322293e-07) to (4.9975386 4.9975386 4.9975386) with tilt (-5.9812839e-15 -2.9227595e-15 -2.5055717e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452611 estimated absolute RMS force accuracy = 1.7774841e-05 estimated relative force accuracy = 1.2343944e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0016415356 -13.316313 4085987.8 4085987.9 4085987.9 -0.0091922493 0.014335365 0.04021765 -13.316313 4085987.8 4085987.9 4085987.9 -0.0091922493 0.014335365 0.04021765 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2332872e-07 -4.2322293e-07 -4.2322293e-07) to (4.9987877 4.9975386 4.9975386) with tilt (-5.9812839e-15 -2.9227595e-15 -2.5055717e-15) triclinic box = (-4.2332872e-07 -4.2332871e-07 -4.2322293e-07) to (4.9987877 4.9987877 4.9975386) with tilt (-5.9812839e-15 -2.9227595e-15 -2.5055717e-15) triclinic box = (-4.2332872e-07 -4.2332871e-07 -4.2332871e-07) to (4.9987877 4.9987877 4.9987877) with tilt (-5.9812839e-15 -2.9227595e-15 -2.5055717e-15) triclinic box = (-4.2332872e-07 -4.2332871e-07 -4.2332871e-07) to (4.9987877 4.9987877 4.9987877) with tilt (-5.9827789e-15 -2.9227595e-15 -2.5055717e-15) triclinic box = (-4.2332872e-07 -4.2332871e-07 -4.2332871e-07) to (4.9987877 4.9987877 4.9987877) with tilt (-5.9827789e-15 -2.92349e-15 -2.5055717e-15) triclinic box = (-4.2332872e-07 -4.2332871e-07 -4.2332871e-07) to (4.9987877 4.9987877 4.9987877) with tilt (-5.9827789e-15 -2.92349e-15 -2.5061979e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452357 estimated absolute RMS force accuracy = 1.7772551e-05 estimated relative force accuracy = 1.2342354e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0016321438 -13.315464 4078600.6 4078600.5 4078600.4 -0.028105239 -0.035411007 -0.061825185 -13.315464 4078600.6 4078600.5 4078600.4 -0.028105239 -0.035411007 -0.061825185 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2343449e-07 -4.2332871e-07 -4.2332871e-07) to (5.0000367 4.9987877 4.9987877) with tilt (-5.9827789e-15 -2.92349e-15 -2.5061979e-15) triclinic box = (-4.2343449e-07 -4.2343449e-07 -4.2332871e-07) to (5.0000367 5.0000367 4.9987877) with tilt (-5.9827789e-15 -2.92349e-15 -2.5061979e-15) triclinic box = (-4.2343449e-07 -4.2343449e-07 -4.2343449e-07) to (5.0000367 5.0000367 5.0000367) with tilt (-5.9827789e-15 -2.92349e-15 -2.5061979e-15) triclinic box = (-4.2343449e-07 -4.2343449e-07 -4.2343449e-07) to (5.0000367 5.0000367 5.0000367) with tilt (-5.9842738e-15 -2.92349e-15 -2.5061979e-15) triclinic box = (-4.2343449e-07 -4.2343449e-07 -4.2343449e-07) to (5.0000367 5.0000367 5.0000367) with tilt (-5.9842738e-15 -2.9242205e-15 -2.5061979e-15) triclinic box = (-4.2343449e-07 -4.2343449e-07 -4.2343449e-07) to (5.0000367 5.0000367 5.0000367) with tilt (-5.9842738e-15 -2.9242205e-15 -2.5068242e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452103 estimated absolute RMS force accuracy = 1.7770264e-05 estimated relative force accuracy = 1.2340765e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0016201988 -13.314651 4071218.3 4071218.3 4071218.3 0.0080656526 0.060982895 0.024068491 -13.314651 4071218.3 4071218.3 4071218.3 0.0080656526 0.060982895 0.024068491 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2354027e-07 -4.2343449e-07 -4.2343449e-07) to (5.0012858 5.0000367 5.0000367) with tilt (-5.9842738e-15 -2.9242205e-15 -2.5068242e-15) triclinic box = (-4.2354027e-07 -4.2354027e-07 -4.2343449e-07) to (5.0012858 5.0012858 5.0000367) with tilt (-5.9842738e-15 -2.9242205e-15 -2.5068242e-15) triclinic box = (-4.2354027e-07 -4.2354027e-07 -4.2354027e-07) to (5.0012858 5.0012858 5.0012858) with tilt (-5.9842738e-15 -2.9242205e-15 -2.5068242e-15) triclinic box = (-4.2354027e-07 -4.2354027e-07 -4.2354027e-07) to (5.0012858 5.0012858 5.0012858) with tilt (-5.9857688e-15 -2.9242205e-15 -2.5068242e-15) triclinic box = (-4.2354027e-07 -4.2354027e-07 -4.2354027e-07) to (5.0012858 5.0012858 5.0012858) with tilt (-5.9857688e-15 -2.924951e-15 -2.5068242e-15) triclinic box = (-4.2354027e-07 -4.2354027e-07 -4.2354027e-07) to (5.0012858 5.0012858 5.0012858) with tilt (-5.9857688e-15 -2.924951e-15 -2.5074504e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18451849 estimated absolute RMS force accuracy = 1.7767978e-05 estimated relative force accuracy = 1.2339178e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0016068819 -13.313791 4063864.9 4063864.9 4063864.9 -0.025301363 0.013980803 -0.061404958 -13.313791 4063864.9 4063864.9 4063864.9 -0.025301363 0.013980803 -0.061404958 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71544 ave 71544 max 71544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71544 Ave neighs/atom = 3577.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2364605e-07 -4.2354027e-07 -4.2354027e-07) to (5.0025349 5.0012858 5.0012858) with tilt (-5.9857688e-15 -2.924951e-15 -2.5074504e-15) triclinic box = (-4.2364605e-07 -4.2364605e-07 -4.2354027e-07) to (5.0025349 5.0025349 5.0012858) with tilt (-5.9857688e-15 -2.924951e-15 -2.5074504e-15) triclinic box = (-4.2364605e-07 -4.2364605e-07 -4.2364605e-07) to (5.0025349 5.0025349 5.0025349) with tilt (-5.9857688e-15 -2.924951e-15 -2.5074504e-15) triclinic box = (-4.2364605e-07 -4.2364605e-07 -4.2364605e-07) to (5.0025349 5.0025349 5.0025349) with tilt (-5.9872637e-15 -2.924951e-15 -2.5074504e-15) triclinic box = (-4.2364605e-07 -4.2364605e-07 -4.2364605e-07) to (5.0025349 5.0025349 5.0025349) with tilt (-5.9872637e-15 -2.9256815e-15 -2.5074504e-15) triclinic box = (-4.2364605e-07 -4.2364605e-07 -4.2364605e-07) to (5.0025349 5.0025349 5.0025349) with tilt (-5.9872637e-15 -2.9256815e-15 -2.5080767e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18451595 estimated absolute RMS force accuracy = 1.7765695e-05 estimated relative force accuracy = 1.2337592e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0015934725 -13.312937 4056521.9 4056521.8 4056521.7 -0.045828889 -0.013053415 0.025811274 -13.312937 4056521.9 4056521.8 4056521.7 -0.045828889 -0.013053415 0.025811274 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71352 ave 71352 max 71352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71352 Ave neighs/atom = 3567.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2375183e-07 -4.2364605e-07 -4.2364605e-07) to (5.0037839 5.0025349 5.0025349) with tilt (-5.9872637e-15 -2.9256815e-15 -2.5080767e-15) triclinic box = (-4.2375183e-07 -4.2375183e-07 -4.2364605e-07) to (5.0037839 5.0037839 5.0025349) with tilt (-5.9872637e-15 -2.9256815e-15 -2.5080767e-15) triclinic box = (-4.2375183e-07 -4.2375183e-07 -4.2375183e-07) to (5.0037839 5.0037839 5.0037839) with tilt (-5.9872637e-15 -2.9256815e-15 -2.5080767e-15) triclinic box = (-4.2375183e-07 -4.2375183e-07 -4.2375183e-07) to (5.0037839 5.0037839 5.0037839) with tilt (-5.9887587e-15 -2.9256815e-15 -2.5080767e-15) triclinic box = (-4.2375183e-07 -4.2375183e-07 -4.2375183e-07) to (5.0037839 5.0037839 5.0037839) with tilt (-5.9887587e-15 -2.926412e-15 -2.5080767e-15) triclinic box = (-4.2375183e-07 -4.2375183e-07 -4.2375183e-07) to (5.0037839 5.0037839 5.0037839) with tilt (-5.9887587e-15 -2.926412e-15 -2.5087029e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18451342 estimated absolute RMS force accuracy = 1.7763413e-05 estimated relative force accuracy = 1.2336008e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0015816288 -13.312087 4049191.6 4049191.5 4049191.6 0.0097058847 0.011042778 0.11022823 -13.312087 4049191.6 4049191.5 4049191.6 0.0097058847 0.011042778 0.11022823 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71352 ave 71352 max 71352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71352 Ave neighs/atom = 3567.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2385761e-07 -4.2375183e-07 -4.2375183e-07) to (5.005033 5.0037839 5.0037839) with tilt (-5.9887587e-15 -2.926412e-15 -2.5087029e-15) triclinic box = (-4.2385761e-07 -4.2385761e-07 -4.2375183e-07) to (5.005033 5.005033 5.0037839) with tilt (-5.9887587e-15 -2.926412e-15 -2.5087029e-15) triclinic box = (-4.2385761e-07 -4.2385761e-07 -4.2385761e-07) to (5.005033 5.005033 5.005033) with tilt (-5.9887587e-15 -2.926412e-15 -2.5087029e-15) triclinic box = (-4.2385761e-07 -4.2385761e-07 -4.2385761e-07) to (5.005033 5.005033 5.005033) with tilt (-5.9902536e-15 -2.926412e-15 -2.5087029e-15) triclinic box = (-4.2385761e-07 -4.2385761e-07 -4.2385761e-07) to (5.005033 5.005033 5.005033) with tilt (-5.9902536e-15 -2.9271425e-15 -2.5087029e-15) triclinic box = (-4.2385761e-07 -4.2385761e-07 -4.2385761e-07) to (5.005033 5.005033 5.005033) with tilt (-5.9902536e-15 -2.9271425e-15 -2.5093291e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18451088 estimated absolute RMS force accuracy = 1.7761134e-05 estimated relative force accuracy = 1.2334425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0015701404 -13.311248 4041875.3 4041875.3 4041875.3 -0.0020741161 -0.035252691 -0.011325755 -13.311248 4041875.3 4041875.3 4041875.3 -0.0020741161 -0.035252691 -0.011325755 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71160 ave 71160 max 71160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71160 Ave neighs/atom = 3558 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2396339e-07 -4.2385761e-07 -4.2385761e-07) to (5.0062821 5.005033 5.005033) with tilt (-5.9902536e-15 -2.9271425e-15 -2.5093291e-15) triclinic box = (-4.2396339e-07 -4.2396339e-07 -4.2385761e-07) to (5.0062821 5.0062821 5.005033) with tilt (-5.9902536e-15 -2.9271425e-15 -2.5093291e-15) triclinic box = (-4.2396339e-07 -4.2396339e-07 -4.2396339e-07) to (5.0062821 5.0062821 5.0062821) with tilt (-5.9902536e-15 -2.9271425e-15 -2.5093291e-15) triclinic box = (-4.2396339e-07 -4.2396339e-07 -4.2396339e-07) to (5.0062821 5.0062821 5.0062821) with tilt (-5.9917486e-15 -2.9271425e-15 -2.5093291e-15) triclinic box = (-4.2396339e-07 -4.2396339e-07 -4.2396339e-07) to (5.0062821 5.0062821 5.0062821) with tilt (-5.9917486e-15 -2.927873e-15 -2.5093291e-15) triclinic box = (-4.2396339e-07 -4.2396339e-07 -4.2396339e-07) to (5.0062821 5.0062821 5.0062821) with tilt (-5.9917486e-15 -2.927873e-15 -2.5099554e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18450835 estimated absolute RMS force accuracy = 1.7758856e-05 estimated relative force accuracy = 1.2332843e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0015662166 -13.310384 4034576.9 4034576.8 4034576.8 0.019669374 0.046259594 0.039890381 -13.310384 4034576.9 4034576.8 4034576.8 0.019669374 0.046259594 0.039890381 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71160 ave 71160 max 71160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71160 Ave neighs/atom = 3558 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2406917e-07 -4.2396339e-07 -4.2396339e-07) to (5.0075312 5.0062821 5.0062821) with tilt (-5.9917486e-15 -2.927873e-15 -2.5099554e-15) triclinic box = (-4.2406917e-07 -4.2406917e-07 -4.2396339e-07) to (5.0075312 5.0075312 5.0062821) with tilt (-5.9917486e-15 -2.927873e-15 -2.5099554e-15) triclinic box = (-4.2406917e-07 -4.2406917e-07 -4.2406917e-07) to (5.0075312 5.0075312 5.0075312) with tilt (-5.9917486e-15 -2.927873e-15 -2.5099554e-15) triclinic box = (-4.2406917e-07 -4.2406917e-07 -4.2406917e-07) to (5.0075312 5.0075312 5.0075312) with tilt (-5.9932435e-15 -2.927873e-15 -2.5099554e-15) triclinic box = (-4.2406917e-07 -4.2406917e-07 -4.2406917e-07) to (5.0075312 5.0075312 5.0075312) with tilt (-5.9932435e-15 -2.9286035e-15 -2.5099554e-15) triclinic box = (-4.2406917e-07 -4.2406917e-07 -4.2406917e-07) to (5.0075312 5.0075312 5.0075312) with tilt (-5.9932435e-15 -2.9286035e-15 -2.5105816e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18450581 estimated absolute RMS force accuracy = 1.7756581e-05 estimated relative force accuracy = 1.2331263e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.001607149 -13.309513 4027288.4 4027288.3 4027288.4 -0.042310009 -0.029972755 -0.023920409 -13.309513 4027288.4 4027288.3 4027288.4 -0.042310009 -0.029972755 -0.023920409 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71160 ave 71160 max 71160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71160 Ave neighs/atom = 3558 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2417495e-07 -4.2406917e-07 -4.2406917e-07) to (5.0087802 5.0075312 5.0075312) with tilt (-5.9932435e-15 -2.9286035e-15 -2.5105816e-15) triclinic box = (-4.2417495e-07 -4.2417495e-07 -4.2406917e-07) to (5.0087802 5.0087802 5.0075312) with tilt (-5.9932435e-15 -2.9286035e-15 -2.5105816e-15) triclinic box = (-4.2417495e-07 -4.2417495e-07 -4.2417495e-07) to (5.0087802 5.0087802 5.0087802) with tilt (-5.9932435e-15 -2.9286035e-15 -2.5105816e-15) triclinic box = (-4.2417495e-07 -4.2417495e-07 -4.2417495e-07) to (5.0087802 5.0087802 5.0087802) with tilt (-5.9947385e-15 -2.9286035e-15 -2.5105816e-15) triclinic box = (-4.2417495e-07 -4.2417495e-07 -4.2417495e-07) to (5.0087802 5.0087802 5.0087802) with tilt (-5.9947385e-15 -2.929334e-15 -2.5105816e-15) triclinic box = (-4.2417495e-07 -4.2417495e-07 -4.2417495e-07) to (5.0087802 5.0087802 5.0087802) with tilt (-5.9947385e-15 -2.929334e-15 -2.5112078e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18450328 estimated absolute RMS force accuracy = 1.7754307e-05 estimated relative force accuracy = 1.2329684e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0016589362 -13.308667 4020015.3 4020015.3 4020015.3 0.049140394 0.00098196883 0.026551916 -13.308667 4020015.3 4020015.3 4020015.3 0.049140394 0.00098196883 0.026551916 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70872 ave 70872 max 70872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70872 Ave neighs/atom = 3543.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2428073e-07 -4.2417495e-07 -4.2417495e-07) to (5.0100293 5.0087802 5.0087802) with tilt (-5.9947385e-15 -2.929334e-15 -2.5112078e-15) triclinic box = (-4.2428073e-07 -4.2428072e-07 -4.2417495e-07) to (5.0100293 5.0100293 5.0087802) with tilt (-5.9947385e-15 -2.929334e-15 -2.5112078e-15) triclinic box = (-4.2428073e-07 -4.2428072e-07 -4.2428073e-07) to (5.0100293 5.0100293 5.0100293) with tilt (-5.9947385e-15 -2.929334e-15 -2.5112078e-15) triclinic box = (-4.2428073e-07 -4.2428072e-07 -4.2428073e-07) to (5.0100293 5.0100293 5.0100293) with tilt (-5.9962334e-15 -2.929334e-15 -2.5112078e-15) triclinic box = (-4.2428073e-07 -4.2428072e-07 -4.2428073e-07) to (5.0100293 5.0100293 5.0100293) with tilt (-5.9962334e-15 -2.9300645e-15 -2.5112078e-15) triclinic box = (-4.2428073e-07 -4.2428072e-07 -4.2428073e-07) to (5.0100293 5.0100293 5.0100293) with tilt (-5.9962334e-15 -2.9300645e-15 -2.5118341e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18450074 estimated absolute RMS force accuracy = 1.7752035e-05 estimated relative force accuracy = 1.2328106e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017053602 -13.307796 4012759.1 4012759 4012759.1 0.0019609378 0.0070798342 0.017581493 -13.307796 4012759.1 4012759 4012759.1 0.0019609378 0.0070798342 0.017581493 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2438651e-07 -4.2428072e-07 -4.2428073e-07) to (5.0112784 5.0100293 5.0100293) with tilt (-5.9962334e-15 -2.9300645e-15 -2.5118341e-15) triclinic box = (-4.2438651e-07 -4.243865e-07 -4.2428073e-07) to (5.0112784 5.0112784 5.0100293) with tilt (-5.9962334e-15 -2.9300645e-15 -2.5118341e-15) triclinic box = (-4.2438651e-07 -4.243865e-07 -4.2438651e-07) to (5.0112784 5.0112784 5.0112784) with tilt (-5.9962334e-15 -2.9300645e-15 -2.5118341e-15) triclinic box = (-4.2438651e-07 -4.243865e-07 -4.2438651e-07) to (5.0112784 5.0112784 5.0112784) with tilt (-5.9977284e-15 -2.9300645e-15 -2.5118341e-15) triclinic box = (-4.2438651e-07 -4.243865e-07 -4.2438651e-07) to (5.0112784 5.0112784 5.0112784) with tilt (-5.9977284e-15 -2.930795e-15 -2.5118341e-15) triclinic box = (-4.2438651e-07 -4.243865e-07 -4.2438651e-07) to (5.0112784 5.0112784 5.0112784) with tilt (-5.9977284e-15 -2.930795e-15 -2.5124603e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18449821 estimated absolute RMS force accuracy = 1.7749766e-05 estimated relative force accuracy = 1.232653e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0017489494 -13.306913 4005517.3 4005517.3 4005517.4 0.0054936813 0.009248678 0.032166857 -13.306913 4005517.3 4005517.3 4005517.4 0.0054936813 0.009248678 0.032166857 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2449229e-07 -4.243865e-07 -4.2438651e-07) to (5.0125275 5.0112784 5.0112784) with tilt (-5.9977284e-15 -2.930795e-15 -2.5124603e-15) triclinic box = (-4.2449229e-07 -4.2449228e-07 -4.2438651e-07) to (5.0125275 5.0125275 5.0112784) with tilt (-5.9977284e-15 -2.930795e-15 -2.5124603e-15) triclinic box = (-4.2449229e-07 -4.2449228e-07 -4.2449229e-07) to (5.0125275 5.0125275 5.0125275) with tilt (-5.9977284e-15 -2.930795e-15 -2.5124603e-15) triclinic box = (-4.2449229e-07 -4.2449228e-07 -4.2449229e-07) to (5.0125275 5.0125275 5.0125275) with tilt (-5.9992233e-15 -2.930795e-15 -2.5124603e-15) triclinic box = (-4.2449229e-07 -4.2449228e-07 -4.2449229e-07) to (5.0125275 5.0125275 5.0125275) with tilt (-5.9992233e-15 -2.9315255e-15 -2.5124603e-15) triclinic box = (-4.2449229e-07 -4.2449228e-07 -4.2449229e-07) to (5.0125275 5.0125275 5.0125275) with tilt (-5.9992233e-15 -2.9315255e-15 -2.5130865e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18449568 estimated absolute RMS force accuracy = 1.7747498e-05 estimated relative force accuracy = 1.2324955e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018005072 -13.306055 3998286.4 3998286.3 3998286.3 0.0054687193 0.059128221 0.010419945 -13.306055 3998286.4 3998286.3 3998286.3 0.0054687193 0.059128221 0.010419945 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2459807e-07 -4.2449228e-07 -4.2449229e-07) to (5.0137765 5.0125275 5.0125275) with tilt (-5.9992233e-15 -2.9315255e-15 -2.5130865e-15) triclinic box = (-4.2459807e-07 -4.2459806e-07 -4.2449229e-07) to (5.0137765 5.0137765 5.0125275) with tilt (-5.9992233e-15 -2.9315255e-15 -2.5130865e-15) triclinic box = (-4.2459807e-07 -4.2459806e-07 -4.2459806e-07) to (5.0137765 5.0137765 5.0137765) with tilt (-5.9992233e-15 -2.9315255e-15 -2.5130865e-15) triclinic box = (-4.2459807e-07 -4.2459806e-07 -4.2459806e-07) to (5.0137765 5.0137765 5.0137765) with tilt (-6.0007182e-15 -2.9315255e-15 -2.5130865e-15) triclinic box = (-4.2459807e-07 -4.2459806e-07 -4.2459806e-07) to (5.0137765 5.0137765 5.0137765) with tilt (-6.0007182e-15 -2.932256e-15 -2.5130865e-15) triclinic box = (-4.2459807e-07 -4.2459806e-07 -4.2459806e-07) to (5.0137765 5.0137765 5.0137765) with tilt (-6.0007182e-15 -2.932256e-15 -2.5137128e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18449314 estimated absolute RMS force accuracy = 1.7745232e-05 estimated relative force accuracy = 1.2323382e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018463974 -13.30518 3991073.5 3991073.4 3991073.3 0.008266754 -0.013877321 0.09658203 -13.30518 3991073.5 3991073.4 3991073.3 0.008266754 -0.013877321 0.09658203 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2470385e-07 -4.2459806e-07 -4.2459806e-07) to (5.0150256 5.0137765 5.0137765) with tilt (-6.0007182e-15 -2.932256e-15 -2.5137128e-15) triclinic box = (-4.2470385e-07 -4.2470384e-07 -4.2459806e-07) to (5.0150256 5.0150256 5.0137765) with tilt (-6.0007182e-15 -2.932256e-15 -2.5137128e-15) triclinic box = (-4.2470385e-07 -4.2470384e-07 -4.2470384e-07) to (5.0150256 5.0150256 5.0150256) with tilt (-6.0007182e-15 -2.932256e-15 -2.5137128e-15) triclinic box = (-4.2470385e-07 -4.2470384e-07 -4.2470384e-07) to (5.0150256 5.0150256 5.0150256) with tilt (-6.0022132e-15 -2.932256e-15 -2.5137128e-15) triclinic box = (-4.2470385e-07 -4.2470384e-07 -4.2470384e-07) to (5.0150256 5.0150256 5.0150256) with tilt (-6.0022132e-15 -2.9329866e-15 -2.5137128e-15) triclinic box = (-4.2470385e-07 -4.2470384e-07 -4.2470384e-07) to (5.0150256 5.0150256 5.0150256) with tilt (-6.0022132e-15 -2.9329866e-15 -2.514339e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18449061 estimated absolute RMS force accuracy = 1.7742969e-05 estimated relative force accuracy = 1.232181e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0018890696 -13.304295 3983871 3983871 3983870.9 -0.026877756 -0.0419542 0.054151029 -13.304295 3983871 3983871 3983870.9 -0.026877756 -0.0419542 0.054151029 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2480963e-07 -4.2470384e-07 -4.2470384e-07) to (5.0162747 5.0150256 5.0150256) with tilt (-6.0022132e-15 -2.9329866e-15 -2.514339e-15) triclinic box = (-4.2480963e-07 -4.2480962e-07 -4.2470384e-07) to (5.0162747 5.0162747 5.0150256) with tilt (-6.0022132e-15 -2.9329866e-15 -2.514339e-15) triclinic box = (-4.2480963e-07 -4.2480962e-07 -4.2480962e-07) to (5.0162747 5.0162747 5.0162747) with tilt (-6.0022132e-15 -2.9329866e-15 -2.514339e-15) triclinic box = (-4.2480963e-07 -4.2480962e-07 -4.2480962e-07) to (5.0162747 5.0162747 5.0162747) with tilt (-6.0037081e-15 -2.9329866e-15 -2.514339e-15) triclinic box = (-4.2480963e-07 -4.2480962e-07 -4.2480962e-07) to (5.0162747 5.0162747 5.0162747) with tilt (-6.0037081e-15 -2.9337171e-15 -2.514339e-15) triclinic box = (-4.2480963e-07 -4.2480962e-07 -4.2480962e-07) to (5.0162747 5.0162747 5.0162747) with tilt (-6.0037081e-15 -2.9337171e-15 -2.5149653e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18448808 estimated absolute RMS force accuracy = 1.7740707e-05 estimated relative force accuracy = 1.2320239e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0019380033 -13.30341 3976686.4 3976686.5 3976686.5 -0.061449663 0.032326456 -0.024676675 -13.30341 3976686.4 3976686.5 3976686.5 -0.061449663 0.032326456 -0.024676675 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.249154e-07 -4.2480962e-07 -4.2480962e-07) to (5.0175237 5.0162747 5.0162747) with tilt (-6.0037081e-15 -2.9337171e-15 -2.5149653e-15) triclinic box = (-4.249154e-07 -4.249154e-07 -4.2480962e-07) to (5.0175237 5.0175237 5.0162747) with tilt (-6.0037081e-15 -2.9337171e-15 -2.5149653e-15) triclinic box = (-4.249154e-07 -4.249154e-07 -4.249154e-07) to (5.0175237 5.0175237 5.0175237) with tilt (-6.0037081e-15 -2.9337171e-15 -2.5149653e-15) triclinic box = (-4.249154e-07 -4.249154e-07 -4.249154e-07) to (5.0175237 5.0175237 5.0175237) with tilt (-6.0052031e-15 -2.9337171e-15 -2.5149653e-15) triclinic box = (-4.249154e-07 -4.249154e-07 -4.249154e-07) to (5.0175237 5.0175237 5.0175237) with tilt (-6.0052031e-15 -2.9344476e-15 -2.5149653e-15) triclinic box = (-4.249154e-07 -4.249154e-07 -4.249154e-07) to (5.0175237 5.0175237 5.0175237) with tilt (-6.0052031e-15 -2.9344476e-15 -2.5155915e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18448555 estimated absolute RMS force accuracy = 1.7738447e-05 estimated relative force accuracy = 1.231867e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0019854774 -13.302525 3969514.3 3969514.3 3969514.3 -0.038516225 0.017505276 0.054995359 -13.302525 3969514.3 3969514.3 3969514.3 -0.038516225 0.017505276 0.054995359 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2502118e-07 -4.249154e-07 -4.249154e-07) to (5.0187728 5.0175237 5.0175237) with tilt (-6.0052031e-15 -2.9344476e-15 -2.5155915e-15) triclinic box = (-4.2502118e-07 -4.2502118e-07 -4.249154e-07) to (5.0187728 5.0187728 5.0175237) with tilt (-6.0052031e-15 -2.9344476e-15 -2.5155915e-15) triclinic box = (-4.2502118e-07 -4.2502118e-07 -4.2502118e-07) to (5.0187728 5.0187728 5.0187728) with tilt (-6.0052031e-15 -2.9344476e-15 -2.5155915e-15) triclinic box = (-4.2502118e-07 -4.2502118e-07 -4.2502118e-07) to (5.0187728 5.0187728 5.0187728) with tilt (-6.006698e-15 -2.9344476e-15 -2.5155915e-15) triclinic box = (-4.2502118e-07 -4.2502118e-07 -4.2502118e-07) to (5.0187728 5.0187728 5.0187728) with tilt (-6.006698e-15 -2.9351781e-15 -2.5155915e-15) triclinic box = (-4.2502118e-07 -4.2502118e-07 -4.2502118e-07) to (5.0187728 5.0187728 5.0187728) with tilt (-6.006698e-15 -2.9351781e-15 -2.5162177e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18448302 estimated absolute RMS force accuracy = 1.7736189e-05 estimated relative force accuracy = 1.2317102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.002029677 -13.301641 3962357.9 3962357.8 3962357.8 0.062543736 -0.023158469 0.0139978 -13.301641 3962357.9 3962357.8 3962357.8 0.062543736 -0.023158469 0.0139978 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2512696e-07 -4.2502118e-07 -4.2502118e-07) to (5.0200219 5.0187728 5.0187728) with tilt (-6.006698e-15 -2.9351781e-15 -2.5162177e-15) triclinic box = (-4.2512696e-07 -4.2512696e-07 -4.2502118e-07) to (5.0200219 5.0200219 5.0187728) with tilt (-6.006698e-15 -2.9351781e-15 -2.5162177e-15) triclinic box = (-4.2512696e-07 -4.2512696e-07 -4.2512696e-07) to (5.0200219 5.0200219 5.0200219) with tilt (-6.006698e-15 -2.9351781e-15 -2.5162177e-15) triclinic box = (-4.2512696e-07 -4.2512696e-07 -4.2512696e-07) to (5.0200219 5.0200219 5.0200219) with tilt (-6.008193e-15 -2.9351781e-15 -2.5162177e-15) triclinic box = (-4.2512696e-07 -4.2512696e-07 -4.2512696e-07) to (5.0200219 5.0200219 5.0200219) with tilt (-6.008193e-15 -2.9359086e-15 -2.5162177e-15) triclinic box = (-4.2512696e-07 -4.2512696e-07 -4.2512696e-07) to (5.0200219 5.0200219 5.0200219) with tilt (-6.008193e-15 -2.9359086e-15 -2.516844e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18448049 estimated absolute RMS force accuracy = 1.7733933e-05 estimated relative force accuracy = 1.2315535e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0020730972 -13.300752 3955214.1 3955214.1 3955214.1 -0.03647073 -0.056923978 -0.065722583 -13.300752 3955214.1 3955214.1 3955214.1 -0.03647073 -0.056923978 -0.065722583 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2523274e-07 -4.2512696e-07 -4.2512696e-07) to (5.021271 5.0200219 5.0200219) with tilt (-6.008193e-15 -2.9359086e-15 -2.516844e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2512696e-07) to (5.021271 5.021271 5.0200219) with tilt (-6.008193e-15 -2.9359086e-15 -2.516844e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.008193e-15 -2.9359086e-15 -2.516844e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9359086e-15 -2.516844e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9366391e-15 -2.516844e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9366391e-15 -2.5174702e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447796 estimated absolute RMS force accuracy = 1.7731679e-05 estimated relative force accuracy = 1.231397e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 304 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.0021231264 -13.299847 3948086 3948085.9 3948085.9 -0.037966527 0.0011537979 0.01564852 -13.299847 3948086 3948085.9 3948085.9 -0.037966527 0.0011537979 0.01564852 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3948085.9481347179972 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9366391e-15 -2.5174702e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9366391e-15 -2.5174702e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9366391e-15 -2.5174702e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9366391e-15 -2.5174702e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9366391e-15 -2.5174702e-15) triclinic box = (-4.2523274e-07 -4.2523274e-07 -4.2523274e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0096879e-15 -2.9366391e-15 -2.5174702e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447796 estimated absolute RMS force accuracy = 1.7731679e-05 estimated relative force accuracy = 1.231397e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 304 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0 -13.299847 3948086 3948085.9 3948085.9 -0.037966528 0.0011537968 0.01564852 -13.299847 3948086 3948085.9 3948085.9 -0.037966528 0.0011537968 0.01564852 306 0 -13.299847 3948086 3948085.9 3948085.9 -0.03812577 -0.015713292 -0.022011258 -13.299847 3948086 3948085.9 3948085.9 -0.03812577 -0.015713292 -0.022011258 Loop time of 0.0951606 on 1 procs for 2 steps with 20 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.2998468019306 -13.2998469306352 -13.2998469306352 Force two-norm initial, final = 540.35343 540.35342 Force max component initial, final = 311.9732 311.9732 Final line search alpha, max atom move = 6.1138221e-13 1.9073486e-10 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082975 | 0.082975 | 0.082975 | 0.0 | 87.19 Bond | 1.1783e-05 | 1.1783e-05 | 1.1783e-05 | 0.0 | 0.01 Kspace | 0.00019512 | 0.00019512 | 0.00019512 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050464 | 0.0050464 | 0.0050464 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.589e-06 | 6.589e-06 | 6.589e-06 | 0.0 | 0.01 Other | | 0.006926 | | | 7.28 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447796 estimated absolute RMS force accuracy = 1.7731679e-05 estimated relative force accuracy = 1.231397e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 306 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 306 0.0021226911 -13.299847 3948085.6 3948085.5 3948085.5 -0.038144841 -0.015704734 -0.022034443 -13.299847 3948085.6 3948085.5 3948085.5 -0.038144841 -0.015704734 -0.022034443 338 0.0016616393 -13.299846 3948089.2 3948089.2 3948089.2 -0.0023979509 -0.019063434 0.0062080484 -13.299846 3948089.2 3948089.2 3948089.2 -0.0023979509 -0.019063434 0.0062080484 Loop time of 0.075168 on 1 procs for 32 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.2998469306337 -13.299846430835 -13.2998461243172 Force two-norm initial, final = 0.012456952 0.0099203418 Force max component initial, final = 0.0021226911 0.0016616393 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07025 | 0.07025 | 0.07025 | 0.0 | 93.46 Bond | 9.028e-06 | 9.028e-06 | 9.028e-06 | 0.0 | 0.01 Kspace | 0.0001629 | 0.0001629 | 0.0001629 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043936 | 0.0043936 | 0.0043936 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003526 | | | 0.47 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-4.2501246e-07 -4.271482e-07 -4.271482e-07) to (4.9961646 5.021271 5.021271) with tilt (-6.046546e-15 -2.9355112e-15 -2.5023085e-15) triclinic box = (-4.2501246e-07 -4.2501246e-07 -4.271482e-07) to (4.9961646 4.9961646 5.021271) with tilt (-6.046546e-15 -2.9355112e-15 -2.5023085e-15) triclinic box = (-4.2501246e-07 -4.2501246e-07 -4.2501246e-07) to (4.9961646 4.9961646 4.9961646) with tilt (-6.046546e-15 -2.9355112e-15 -2.5023085e-15) triclinic box = (-4.2501246e-07 -4.2501246e-07 -4.2501246e-07) to (4.9961646 4.9961646 4.9961646) with tilt (-6.0163133e-15 -2.9355112e-15 -2.5023085e-15) triclinic box = (-4.2501246e-07 -4.2501246e-07 -4.2501246e-07) to (4.9961646 4.9961646 4.9961646) with tilt (-6.0163133e-15 -2.9208336e-15 -2.5023085e-15) triclinic box = (-4.2501246e-07 -4.2501246e-07 -4.2501246e-07) to (4.9961646 4.9961646 4.9961646) with tilt (-6.0163133e-15 -2.9208336e-15 -2.489797e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845289 estimated absolute RMS force accuracy = 1.7777362e-05 estimated relative force accuracy = 1.2345694e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0019312963 -13.317237 4094133.8 4094133.8 4094133.8 -0.11358498 -0.013208913 -0.028826367 -13.317237 4094133.8 4094133.8 4094133.8 -0.11358498 -0.013208913 -0.028826367 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2511925e-07 -4.2501246e-07 -4.2501246e-07) to (4.9974199 4.9961646 4.9961646) with tilt (-6.0163133e-15 -2.9208336e-15 -2.489797e-15) triclinic box = (-4.2511925e-07 -4.2511925e-07 -4.2501246e-07) to (4.9974199 4.9974199 4.9961646) with tilt (-6.0163133e-15 -2.9208336e-15 -2.489797e-15) triclinic box = (-4.2511925e-07 -4.2511925e-07 -4.2511925e-07) to (4.9974199 4.9974199 4.9974199) with tilt (-6.0163133e-15 -2.9208336e-15 -2.489797e-15) triclinic box = (-4.2511925e-07 -4.2511925e-07 -4.2511925e-07) to (4.9974199 4.9974199 4.9974199) with tilt (-6.0178249e-15 -2.9208336e-15 -2.489797e-15) triclinic box = (-4.2511925e-07 -4.2511925e-07 -4.2511925e-07) to (4.9974199 4.9974199 4.9974199) with tilt (-6.0178249e-15 -2.9215675e-15 -2.489797e-15) triclinic box = (-4.2511925e-07 -4.2511925e-07 -4.2511925e-07) to (4.9974199 4.9974199 4.9974199) with tilt (-6.0178249e-15 -2.9215675e-15 -2.4904226e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452635 estimated absolute RMS force accuracy = 1.7775058e-05 estimated relative force accuracy = 1.2344095e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0019150791 -13.316394 4086693.7 4086693.7 4086693.7 0.015393024 -0.023966332 -0.02030969 -13.316394 4086693.7 4086693.7 4086693.7 0.015393024 -0.023966332 -0.02030969 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2522604e-07 -4.2511925e-07 -4.2511925e-07) to (4.9986752 4.9974199 4.9974199) with tilt (-6.0178249e-15 -2.9215675e-15 -2.4904226e-15) triclinic box = (-4.2522604e-07 -4.2522603e-07 -4.2511925e-07) to (4.9986752 4.9986752 4.9974199) with tilt (-6.0178249e-15 -2.9215675e-15 -2.4904226e-15) triclinic box = (-4.2522604e-07 -4.2522603e-07 -4.2522604e-07) to (4.9986752 4.9986752 4.9986752) with tilt (-6.0178249e-15 -2.9215675e-15 -2.4904226e-15) triclinic box = (-4.2522604e-07 -4.2522603e-07 -4.2522604e-07) to (4.9986752 4.9986752 4.9986752) with tilt (-6.0193366e-15 -2.9215675e-15 -2.4904226e-15) triclinic box = (-4.2522604e-07 -4.2522603e-07 -4.2522604e-07) to (4.9986752 4.9986752 4.9986752) with tilt (-6.0193366e-15 -2.9223014e-15 -2.4904226e-15) triclinic box = (-4.2522604e-07 -4.2522603e-07 -4.2522604e-07) to (4.9986752 4.9986752 4.9986752) with tilt (-6.0193366e-15 -2.9223014e-15 -2.4910481e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845238 estimated absolute RMS force accuracy = 1.7772757e-05 estimated relative force accuracy = 1.2342497e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0019032949 -13.315544 4079267.5 4079267.3 4079267.4 0.021590634 -0.0076246254 0.049359453 -13.315544 4079267.5 4079267.3 4079267.4 0.021590634 -0.0076246254 0.049359453 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2533283e-07 -4.2522603e-07 -4.2522604e-07) to (4.9999306 4.9986752 4.9986752) with tilt (-6.0193366e-15 -2.9223014e-15 -2.4910481e-15) triclinic box = (-4.2533283e-07 -4.2533282e-07 -4.2522604e-07) to (4.9999306 4.9999306 4.9986752) with tilt (-6.0193366e-15 -2.9223014e-15 -2.4910481e-15) triclinic box = (-4.2533283e-07 -4.2533282e-07 -4.2533282e-07) to (4.9999306 4.9999306 4.9999306) with tilt (-6.0193366e-15 -2.9223014e-15 -2.4910481e-15) triclinic box = (-4.2533283e-07 -4.2533282e-07 -4.2533282e-07) to (4.9999306 4.9999306 4.9999306) with tilt (-6.0208482e-15 -2.9223014e-15 -2.4910481e-15) triclinic box = (-4.2533283e-07 -4.2533282e-07 -4.2533282e-07) to (4.9999306 4.9999306 4.9999306) with tilt (-6.0208482e-15 -2.9230353e-15 -2.4910481e-15) triclinic box = (-4.2533283e-07 -4.2533282e-07 -4.2533282e-07) to (4.9999306 4.9999306 4.9999306) with tilt (-6.0208482e-15 -2.9230353e-15 -2.4916737e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18452125 estimated absolute RMS force accuracy = 1.7770458e-05 estimated relative force accuracy = 1.23409e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018919619 -13.314728 4071850.5 4071850.6 4071850.5 0.01329372 -0.00029346369 -0.038458578 -13.314728 4071850.5 4071850.6 4071850.5 0.01329372 -0.00029346369 -0.038458578 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2543961e-07 -4.2533282e-07 -4.2533282e-07) to (5.0011859 4.9999306 4.9999306) with tilt (-6.0208482e-15 -2.9230353e-15 -2.4916737e-15) triclinic box = (-4.2543961e-07 -4.2543961e-07 -4.2533282e-07) to (5.0011859 5.0011859 4.9999306) with tilt (-6.0208482e-15 -2.9230353e-15 -2.4916737e-15) triclinic box = (-4.2543961e-07 -4.2543961e-07 -4.2543961e-07) to (5.0011859 5.0011859 5.0011859) with tilt (-6.0208482e-15 -2.9230353e-15 -2.4916737e-15) triclinic box = (-4.2543961e-07 -4.2543961e-07 -4.2543961e-07) to (5.0011859 5.0011859 5.0011859) with tilt (-6.0223599e-15 -2.9230353e-15 -2.4916737e-15) triclinic box = (-4.2543961e-07 -4.2543961e-07 -4.2543961e-07) to (5.0011859 5.0011859 5.0011859) with tilt (-6.0223599e-15 -2.9237691e-15 -2.4916737e-15) triclinic box = (-4.2543961e-07 -4.2543961e-07 -4.2543961e-07) to (5.0011859 5.0011859 5.0011859) with tilt (-6.0223599e-15 -2.9237691e-15 -2.4922993e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845187 estimated absolute RMS force accuracy = 1.7768161e-05 estimated relative force accuracy = 1.2339305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018775787 -13.313855 4064456.4 4064456.6 4064456.6 0.0018729966 0.026363074 0.037212095 -13.313855 4064456.4 4064456.6 4064456.6 0.0018729966 0.026363074 0.037212095 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71640 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 3582 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.255464e-07 -4.2543961e-07 -4.2543961e-07) to (5.0024412 5.0011859 5.0011859) with tilt (-6.0223599e-15 -2.9237691e-15 -2.4922993e-15) triclinic box = (-4.255464e-07 -4.255464e-07 -4.2543961e-07) to (5.0024412 5.0024412 5.0011859) with tilt (-6.0223599e-15 -2.9237691e-15 -2.4922993e-15) triclinic box = (-4.255464e-07 -4.255464e-07 -4.255464e-07) to (5.0024412 5.0024412 5.0024412) with tilt (-6.0223599e-15 -2.9237691e-15 -2.4922993e-15) triclinic box = (-4.255464e-07 -4.255464e-07 -4.255464e-07) to (5.0024412 5.0024412 5.0024412) with tilt (-6.0238715e-15 -2.9237691e-15 -2.4922993e-15) triclinic box = (-4.255464e-07 -4.255464e-07 -4.255464e-07) to (5.0024412 5.0024412 5.0024412) with tilt (-6.0238715e-15 -2.924503e-15 -2.4922993e-15) triclinic box = (-4.255464e-07 -4.255464e-07 -4.255464e-07) to (5.0024412 5.0024412 5.0024412) with tilt (-6.0238715e-15 -2.924503e-15 -2.4929249e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18451615 estimated absolute RMS force accuracy = 1.7765866e-05 estimated relative force accuracy = 1.2337711e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018629122 -13.313 4057075.9 4057075.8 4057075.9 -0.026605817 -0.003996751 -0.053018634 -13.313 4057075.9 4057075.8 4057075.9 -0.026605817 -0.003996751 -0.053018634 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71544 ave 71544 max 71544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71544 Ave neighs/atom = 3577.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2565319e-07 -4.255464e-07 -4.255464e-07) to (5.0036965 5.0024412 5.0024412) with tilt (-6.0238715e-15 -2.924503e-15 -2.4929249e-15) triclinic box = (-4.2565319e-07 -4.2565318e-07 -4.255464e-07) to (5.0036965 5.0036965 5.0024412) with tilt (-6.0238715e-15 -2.924503e-15 -2.4929249e-15) triclinic box = (-4.2565319e-07 -4.2565318e-07 -4.2565318e-07) to (5.0036965 5.0036965 5.0036965) with tilt (-6.0238715e-15 -2.924503e-15 -2.4929249e-15) triclinic box = (-4.2565319e-07 -4.2565318e-07 -4.2565318e-07) to (5.0036965 5.0036965 5.0036965) with tilt (-6.0253831e-15 -2.924503e-15 -2.4929249e-15) triclinic box = (-4.2565319e-07 -4.2565318e-07 -4.2565318e-07) to (5.0036965 5.0036965 5.0036965) with tilt (-6.0253831e-15 -2.9252369e-15 -2.4929249e-15) triclinic box = (-4.2565319e-07 -4.2565318e-07 -4.2565318e-07) to (5.0036965 5.0036965 5.0036965) with tilt (-6.0253831e-15 -2.9252369e-15 -2.4935505e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845136 estimated absolute RMS force accuracy = 1.7763573e-05 estimated relative force accuracy = 1.2336119e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018507098 -13.312149 4049707.3 4049707.3 4049707.2 0.015666582 0.029218088 0.0013100019 -13.312149 4049707.3 4049707.3 4049707.2 0.015666582 0.029218088 0.0013100019 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71352 ave 71352 max 71352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71352 Ave neighs/atom = 3567.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2575997e-07 -4.2565318e-07 -4.2565318e-07) to (5.0049518 5.0036965 5.0036965) with tilt (-6.0253831e-15 -2.9252369e-15 -2.4935505e-15) triclinic box = (-4.2575997e-07 -4.2575997e-07 -4.2565318e-07) to (5.0049518 5.0049518 5.0036965) with tilt (-6.0253831e-15 -2.9252369e-15 -2.4935505e-15) triclinic box = (-4.2575997e-07 -4.2575997e-07 -4.2575997e-07) to (5.0049518 5.0049518 5.0049518) with tilt (-6.0253831e-15 -2.9252369e-15 -2.4935505e-15) triclinic box = (-4.2575997e-07 -4.2575997e-07 -4.2575997e-07) to (5.0049518 5.0049518 5.0049518) with tilt (-6.0268948e-15 -2.9252369e-15 -2.4935505e-15) triclinic box = (-4.2575997e-07 -4.2575997e-07 -4.2575997e-07) to (5.0049518 5.0049518 5.0049518) with tilt (-6.0268948e-15 -2.9259708e-15 -2.4935505e-15) triclinic box = (-4.2575997e-07 -4.2575997e-07 -4.2575997e-07) to (5.0049518 5.0049518 5.0049518) with tilt (-6.0268948e-15 -2.9259708e-15 -2.494176e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18451105 estimated absolute RMS force accuracy = 1.7761282e-05 estimated relative force accuracy = 1.2334528e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018377728 -13.311303 4042353.6 4042353.7 4042353.7 0.001462349 -0.020002798 0.017768393 -13.311303 4042353.6 4042353.7 4042353.7 0.001462349 -0.020002798 0.017768393 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71160 ave 71160 max 71160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71160 Ave neighs/atom = 3558 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2586676e-07 -4.2575997e-07 -4.2575997e-07) to (5.0062072 5.0049518 5.0049518) with tilt (-6.0268948e-15 -2.9259708e-15 -2.494176e-15) triclinic box = (-4.2586676e-07 -4.2586676e-07 -4.2575997e-07) to (5.0062072 5.0062072 5.0049518) with tilt (-6.0268948e-15 -2.9259708e-15 -2.494176e-15) triclinic box = (-4.2586676e-07 -4.2586676e-07 -4.2586676e-07) to (5.0062072 5.0062072 5.0062072) with tilt (-6.0268948e-15 -2.9259708e-15 -2.494176e-15) triclinic box = (-4.2586676e-07 -4.2586676e-07 -4.2586676e-07) to (5.0062072 5.0062072 5.0062072) with tilt (-6.0284064e-15 -2.9259708e-15 -2.494176e-15) triclinic box = (-4.2586676e-07 -4.2586676e-07 -4.2586676e-07) to (5.0062072 5.0062072 5.0062072) with tilt (-6.0284064e-15 -2.9267047e-15 -2.494176e-15) triclinic box = (-4.2586676e-07 -4.2586676e-07 -4.2586676e-07) to (5.0062072 5.0062072 5.0062072) with tilt (-6.0284064e-15 -2.9267047e-15 -2.4948016e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845085 estimated absolute RMS force accuracy = 1.7758993e-05 estimated relative force accuracy = 1.2332938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018218693 -13.310436 4035017.5 4035017.5 4035017.5 -0.046262703 -0.059865217 -0.0060977031 -13.310436 4035017.5 4035017.5 4035017.5 -0.046262703 -0.059865217 -0.0060977031 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71160 ave 71160 max 71160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71160 Ave neighs/atom = 3558 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2597355e-07 -4.2586676e-07 -4.2586676e-07) to (5.0074625 5.0062072 5.0062072) with tilt (-6.0284064e-15 -2.9267047e-15 -2.4948016e-15) triclinic box = (-4.2597355e-07 -4.2597354e-07 -4.2586676e-07) to (5.0074625 5.0074625 5.0062072) with tilt (-6.0284064e-15 -2.9267047e-15 -2.4948016e-15) triclinic box = (-4.2597355e-07 -4.2597354e-07 -4.2597355e-07) to (5.0074625 5.0074625 5.0074625) with tilt (-6.0284064e-15 -2.9267047e-15 -2.4948016e-15) triclinic box = (-4.2597355e-07 -4.2597354e-07 -4.2597355e-07) to (5.0074625 5.0074625 5.0074625) with tilt (-6.029918e-15 -2.9267047e-15 -2.4948016e-15) triclinic box = (-4.2597355e-07 -4.2597354e-07 -4.2597355e-07) to (5.0074625 5.0074625 5.0074625) with tilt (-6.029918e-15 -2.9274385e-15 -2.4948016e-15) triclinic box = (-4.2597355e-07 -4.2597354e-07 -4.2597355e-07) to (5.0074625 5.0074625 5.0074625) with tilt (-6.029918e-15 -2.9274385e-15 -2.4954272e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18450595 estimated absolute RMS force accuracy = 1.7756706e-05 estimated relative force accuracy = 1.233135e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018111212 -13.309562 4027691.9 4027692 4027691.9 -0.019401454 -0.011685318 -0.032117904 -13.309562 4027691.9 4027692 4027691.9 -0.019401454 -0.011685318 -0.032117904 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71160 ave 71160 max 71160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71160 Ave neighs/atom = 3558 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2608034e-07 -4.2597354e-07 -4.2597355e-07) to (5.0087178 5.0074625 5.0074625) with tilt (-6.029918e-15 -2.9274385e-15 -2.4954272e-15) triclinic box = (-4.2608034e-07 -4.2608033e-07 -4.2597355e-07) to (5.0087178 5.0087178 5.0074625) with tilt (-6.029918e-15 -2.9274385e-15 -2.4954272e-15) triclinic box = (-4.2608034e-07 -4.2608033e-07 -4.2608033e-07) to (5.0087178 5.0087178 5.0087178) with tilt (-6.029918e-15 -2.9274385e-15 -2.4954272e-15) triclinic box = (-4.2608034e-07 -4.2608033e-07 -4.2608033e-07) to (5.0087178 5.0087178 5.0087178) with tilt (-6.0314297e-15 -2.9274385e-15 -2.4954272e-15) triclinic box = (-4.2608034e-07 -4.2608033e-07 -4.2608033e-07) to (5.0087178 5.0087178 5.0087178) with tilt (-6.0314297e-15 -2.9281724e-15 -2.4954272e-15) triclinic box = (-4.2608034e-07 -4.2608033e-07 -4.2608033e-07) to (5.0087178 5.0087178 5.0087178) with tilt (-6.0314297e-15 -2.9281724e-15 -2.4960528e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1845034 estimated absolute RMS force accuracy = 1.7754421e-05 estimated relative force accuracy = 1.2329763e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0017964115 -13.308712 4020381.6 4020381.6 4020381.5 -0.004197635 0.038091999 0.020327904 -13.308712 4020381.6 4020381.6 4020381.5 -0.004197635 0.038091999 0.020327904 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70872 ave 70872 max 70872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70872 Ave neighs/atom = 3543.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2618712e-07 -4.2608033e-07 -4.2608033e-07) to (5.0099731 5.0087178 5.0087178) with tilt (-6.0314297e-15 -2.9281724e-15 -2.4960528e-15) triclinic box = (-4.2618712e-07 -4.2618712e-07 -4.2608033e-07) to (5.0099731 5.0099731 5.0087178) with tilt (-6.0314297e-15 -2.9281724e-15 -2.4960528e-15) triclinic box = (-4.2618712e-07 -4.2618712e-07 -4.2618712e-07) to (5.0099731 5.0099731 5.0099731) with tilt (-6.0314297e-15 -2.9281724e-15 -2.4960528e-15) triclinic box = (-4.2618712e-07 -4.2618712e-07 -4.2618712e-07) to (5.0099731 5.0099731 5.0099731) with tilt (-6.0329413e-15 -2.9281724e-15 -2.4960528e-15) triclinic box = (-4.2618712e-07 -4.2618712e-07 -4.2618712e-07) to (5.0099731 5.0099731 5.0099731) with tilt (-6.0329413e-15 -2.9289063e-15 -2.4960528e-15) triclinic box = (-4.2618712e-07 -4.2618712e-07 -4.2618712e-07) to (5.0099731 5.0099731 5.0099731) with tilt (-6.0329413e-15 -2.9289063e-15 -2.4966783e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18450086 estimated absolute RMS force accuracy = 1.7752137e-05 estimated relative force accuracy = 1.2328177e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0017825896 -13.307837 4013088 4013088 4013088 0.046630591 0.0245981 -0.035255435 -13.307837 4013088 4013088 4013088 0.046630591 0.0245981 -0.035255435 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2629391e-07 -4.2618712e-07 -4.2618712e-07) to (5.0112284 5.0099731 5.0099731) with tilt (-6.0329413e-15 -2.9289063e-15 -2.4966783e-15) triclinic box = (-4.2629391e-07 -4.262939e-07 -4.2618712e-07) to (5.0112284 5.0112284 5.0099731) with tilt (-6.0329413e-15 -2.9289063e-15 -2.4966783e-15) triclinic box = (-4.2629391e-07 -4.262939e-07 -4.2629391e-07) to (5.0112284 5.0112284 5.0112284) with tilt (-6.0329413e-15 -2.9289063e-15 -2.4966783e-15) triclinic box = (-4.2629391e-07 -4.262939e-07 -4.2629391e-07) to (5.0112284 5.0112284 5.0112284) with tilt (-6.0344529e-15 -2.9289063e-15 -2.4966783e-15) triclinic box = (-4.2629391e-07 -4.262939e-07 -4.2629391e-07) to (5.0112284 5.0112284 5.0112284) with tilt (-6.0344529e-15 -2.9296402e-15 -2.4966783e-15) triclinic box = (-4.2629391e-07 -4.262939e-07 -4.2629391e-07) to (5.0112284 5.0112284 5.0112284) with tilt (-6.0344529e-15 -2.9296402e-15 -2.4973039e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18449831 estimated absolute RMS force accuracy = 1.7749856e-05 estimated relative force accuracy = 1.2326593e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.001769878 -13.306955 4005809 4005809.1 4005809.1 -0.0064628225 -0.017733659 0.012925219 -13.306955 4005809 4005809.1 4005809.1 -0.0064628225 -0.017733659 0.012925219 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.264007e-07 -4.262939e-07 -4.2629391e-07) to (5.0124837 5.0112284 5.0112284) with tilt (-6.0344529e-15 -2.9296402e-15 -2.4973039e-15) triclinic box = (-4.264007e-07 -4.2640069e-07 -4.2629391e-07) to (5.0124837 5.0124837 5.0112284) with tilt (-6.0344529e-15 -2.9296402e-15 -2.4973039e-15) triclinic box = (-4.264007e-07 -4.2640069e-07 -4.2640069e-07) to (5.0124837 5.0124837 5.0124837) with tilt (-6.0344529e-15 -2.9296402e-15 -2.4973039e-15) triclinic box = (-4.264007e-07 -4.2640069e-07 -4.2640069e-07) to (5.0124837 5.0124837 5.0124837) with tilt (-6.0359646e-15 -2.9296402e-15 -2.4973039e-15) triclinic box = (-4.264007e-07 -4.2640069e-07 -4.2640069e-07) to (5.0124837 5.0124837 5.0124837) with tilt (-6.0359646e-15 -2.930374e-15 -2.4973039e-15) triclinic box = (-4.264007e-07 -4.2640069e-07 -4.2640069e-07) to (5.0124837 5.0124837 5.0124837) with tilt (-6.0359646e-15 -2.930374e-15 -2.4979295e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18449576 estimated absolute RMS force accuracy = 1.7747577e-05 estimated relative force accuracy = 1.232501e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0017561493 -13.306083 3998542.6 3998542.6 3998542.7 0.039154081 0.070004535 0.0091311786 -13.306083 3998542.6 3998542.6 3998542.7 0.039154081 0.070004535 0.0091311786 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2650748e-07 -4.2640069e-07 -4.2640069e-07) to (5.0137391 5.0124837 5.0124837) with tilt (-6.0359646e-15 -2.930374e-15 -2.4979295e-15) triclinic box = (-4.2650748e-07 -4.2650748e-07 -4.2640069e-07) to (5.0137391 5.0137391 5.0124837) with tilt (-6.0359646e-15 -2.930374e-15 -2.4979295e-15) triclinic box = (-4.2650748e-07 -4.2650748e-07 -4.2650748e-07) to (5.0137391 5.0137391 5.0137391) with tilt (-6.0359646e-15 -2.930374e-15 -2.4979295e-15) triclinic box = (-4.2650748e-07 -4.2650748e-07 -4.2650748e-07) to (5.0137391 5.0137391 5.0137391) with tilt (-6.0374762e-15 -2.930374e-15 -2.4979295e-15) triclinic box = (-4.2650748e-07 -4.2650748e-07 -4.2650748e-07) to (5.0137391 5.0137391 5.0137391) with tilt (-6.0374762e-15 -2.9311079e-15 -2.4979295e-15) triclinic box = (-4.2650748e-07 -4.2650748e-07 -4.2650748e-07) to (5.0137391 5.0137391 5.0137391) with tilt (-6.0374762e-15 -2.9311079e-15 -2.4985551e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18449322 estimated absolute RMS force accuracy = 1.77453e-05 estimated relative force accuracy = 1.2323429e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.001742767 -13.305207 3991292.4 3991292.3 3991292.4 0.0019440882 -0.027320903 0.058548316 -13.305207 3991292.4 3991292.3 3991292.4 0.0019440882 -0.027320903 0.058548316 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2661427e-07 -4.2650748e-07 -4.2650748e-07) to (5.0149944 5.0137391 5.0137391) with tilt (-6.0374762e-15 -2.9311079e-15 -2.4985551e-15) triclinic box = (-4.2661427e-07 -4.2661427e-07 -4.2650748e-07) to (5.0149944 5.0149944 5.0137391) with tilt (-6.0374762e-15 -2.9311079e-15 -2.4985551e-15) triclinic box = (-4.2661427e-07 -4.2661427e-07 -4.2661427e-07) to (5.0149944 5.0149944 5.0149944) with tilt (-6.0374762e-15 -2.9311079e-15 -2.4985551e-15) triclinic box = (-4.2661427e-07 -4.2661427e-07 -4.2661427e-07) to (5.0149944 5.0149944 5.0149944) with tilt (-6.0389879e-15 -2.9311079e-15 -2.4985551e-15) triclinic box = (-4.2661427e-07 -4.2661427e-07 -4.2661427e-07) to (5.0149944 5.0149944 5.0149944) with tilt (-6.0389879e-15 -2.9318418e-15 -2.4985551e-15) triclinic box = (-4.2661427e-07 -4.2661427e-07 -4.2661427e-07) to (5.0149944 5.0149944 5.0149944) with tilt (-6.0389879e-15 -2.9318418e-15 -2.4991807e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18449068 estimated absolute RMS force accuracy = 1.7743025e-05 estimated relative force accuracy = 1.2321849e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0017292038 -13.30432 3984053.7 3984053.9 3984053.8 -0.0061478667 0.018027724 -0.037385732 -13.30432 3984053.7 3984053.9 3984053.8 -0.0061478667 0.018027724 -0.037385732 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2672106e-07 -4.2661427e-07 -4.2661427e-07) to (5.0162497 5.0149944 5.0149944) with tilt (-6.0389879e-15 -2.9318418e-15 -2.4991807e-15) triclinic box = (-4.2672106e-07 -4.2672105e-07 -4.2661427e-07) to (5.0162497 5.0162497 5.0149944) with tilt (-6.0389879e-15 -2.9318418e-15 -2.4991807e-15) triclinic box = (-4.2672106e-07 -4.2672105e-07 -4.2672106e-07) to (5.0162497 5.0162497 5.0162497) with tilt (-6.0389879e-15 -2.9318418e-15 -2.4991807e-15) triclinic box = (-4.2672106e-07 -4.2672105e-07 -4.2672106e-07) to (5.0162497 5.0162497 5.0162497) with tilt (-6.0404995e-15 -2.9318418e-15 -2.4991807e-15) triclinic box = (-4.2672106e-07 -4.2672105e-07 -4.2672106e-07) to (5.0162497 5.0162497 5.0162497) with tilt (-6.0404995e-15 -2.9325757e-15 -2.4991807e-15) triclinic box = (-4.2672106e-07 -4.2672105e-07 -4.2672106e-07) to (5.0162497 5.0162497 5.0162497) with tilt (-6.0404995e-15 -2.9325757e-15 -2.4998062e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18448813 estimated absolute RMS force accuracy = 1.7740752e-05 estimated relative force accuracy = 1.232027e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0017162786 -13.303424 3976833.5 3976833.4 3976833.5 -0.048403535 -0.039072268 0.027347797 -13.303424 3976833.5 3976833.4 3976833.5 -0.048403535 -0.039072268 0.027347797 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2682784e-07 -4.2672105e-07 -4.2672106e-07) to (5.017505 5.0162497 5.0162497) with tilt (-6.0404995e-15 -2.9325757e-15 -2.4998062e-15) triclinic box = (-4.2682784e-07 -4.2682784e-07 -4.2672106e-07) to (5.017505 5.017505 5.0162497) with tilt (-6.0404995e-15 -2.9325757e-15 -2.4998062e-15) triclinic box = (-4.2682784e-07 -4.2682784e-07 -4.2682784e-07) to (5.017505 5.017505 5.017505) with tilt (-6.0404995e-15 -2.9325757e-15 -2.4998062e-15) triclinic box = (-4.2682784e-07 -4.2682784e-07 -4.2682784e-07) to (5.017505 5.017505 5.017505) with tilt (-6.0420111e-15 -2.9325757e-15 -2.4998062e-15) triclinic box = (-4.2682784e-07 -4.2682784e-07 -4.2682784e-07) to (5.017505 5.017505 5.017505) with tilt (-6.0420111e-15 -2.9333096e-15 -2.4998062e-15) triclinic box = (-4.2682784e-07 -4.2682784e-07 -4.2682784e-07) to (5.017505 5.017505 5.017505) with tilt (-6.0420111e-15 -2.9333096e-15 -2.5004318e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18448559 estimated absolute RMS force accuracy = 1.7738481e-05 estimated relative force accuracy = 1.2318693e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0017020064 -13.302542 3969624.4 3969624.4 3969624.4 0.024558794 -0.0017957364 -0.05927333 -13.302542 3969624.4 3969624.4 3969624.4 0.024558794 -0.0017957364 -0.05927333 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 3538.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2693463e-07 -4.2682784e-07 -4.2682784e-07) to (5.0187603 5.017505 5.017505) with tilt (-6.0420111e-15 -2.9333096e-15 -2.5004318e-15) triclinic box = (-4.2693463e-07 -4.2693463e-07 -4.2682784e-07) to (5.0187603 5.0187603 5.017505) with tilt (-6.0420111e-15 -2.9333096e-15 -2.5004318e-15) triclinic box = (-4.2693463e-07 -4.2693463e-07 -4.2693463e-07) to (5.0187603 5.0187603 5.0187603) with tilt (-6.0420111e-15 -2.9333096e-15 -2.5004318e-15) triclinic box = (-4.2693463e-07 -4.2693463e-07 -4.2693463e-07) to (5.0187603 5.0187603 5.0187603) with tilt (-6.0435228e-15 -2.9333096e-15 -2.5004318e-15) triclinic box = (-4.2693463e-07 -4.2693463e-07 -4.2693463e-07) to (5.0187603 5.0187603 5.0187603) with tilt (-6.0435228e-15 -2.9340434e-15 -2.5004318e-15) triclinic box = (-4.2693463e-07 -4.2693463e-07 -4.2693463e-07) to (5.0187603 5.0187603 5.0187603) with tilt (-6.0435228e-15 -2.9340434e-15 -2.5010574e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18448305 estimated absolute RMS force accuracy = 1.7736212e-05 estimated relative force accuracy = 1.2317117e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0016892336 -13.301653 3962431.8 3962431.9 3962432 0.022477236 -0.013520923 0.023099643 -13.301653 3962431.8 3962431.9 3962432 0.022477236 -0.013520923 0.023099643 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2704142e-07 -4.2693463e-07 -4.2693463e-07) to (5.0200156 5.0187603 5.0187603) with tilt (-6.0435228e-15 -2.9340434e-15 -2.5010574e-15) triclinic box = (-4.2704142e-07 -4.2704141e-07 -4.2693463e-07) to (5.0200156 5.0200156 5.0187603) with tilt (-6.0435228e-15 -2.9340434e-15 -2.5010574e-15) triclinic box = (-4.2704142e-07 -4.2704141e-07 -4.2704142e-07) to (5.0200156 5.0200156 5.0200156) with tilt (-6.0435228e-15 -2.9340434e-15 -2.5010574e-15) triclinic box = (-4.2704142e-07 -4.2704141e-07 -4.2704142e-07) to (5.0200156 5.0200156 5.0200156) with tilt (-6.0450344e-15 -2.9340434e-15 -2.5010574e-15) triclinic box = (-4.2704142e-07 -4.2704141e-07 -4.2704142e-07) to (5.0200156 5.0200156 5.0200156) with tilt (-6.0450344e-15 -2.9347773e-15 -2.5010574e-15) triclinic box = (-4.2704142e-07 -4.2704141e-07 -4.2704142e-07) to (5.0200156 5.0200156 5.0200156) with tilt (-6.0450344e-15 -2.9347773e-15 -2.501683e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1844805 estimated absolute RMS force accuracy = 1.7733944e-05 estimated relative force accuracy = 1.2315543e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0016751982 -13.300757 3955252.8 3955252.9 3955252.9 0.0464781 0.010321027 0.00031071629 -13.300757 3955252.8 3955252.9 3955252.9 0.0464781 0.010321027 0.00031071629 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2714821e-07 -4.2704141e-07 -4.2704142e-07) to (5.021271 5.0200156 5.0200156) with tilt (-6.0450344e-15 -2.9347773e-15 -2.501683e-15) triclinic box = (-4.2714821e-07 -4.271482e-07 -4.2704142e-07) to (5.021271 5.021271 5.0200156) with tilt (-6.0450344e-15 -2.9347773e-15 -2.501683e-15) triclinic box = (-4.2714821e-07 -4.271482e-07 -4.271482e-07) to (5.021271 5.021271 5.021271) with tilt (-6.0450344e-15 -2.9347773e-15 -2.501683e-15) triclinic box = (-4.2714821e-07 -4.271482e-07 -4.271482e-07) to (5.021271 5.021271 5.021271) with tilt (-6.046546e-15 -2.9347773e-15 -2.501683e-15) triclinic box = (-4.2714821e-07 -4.271482e-07 -4.271482e-07) to (5.021271 5.021271 5.021271) with tilt (-6.046546e-15 -2.9355112e-15 -2.501683e-15) triclinic box = (-4.2714821e-07 -4.271482e-07 -4.271482e-07) to (5.021271 5.021271 5.021271) with tilt (-6.046546e-15 -2.9355112e-15 -2.5023085e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447796 estimated absolute RMS force accuracy = 1.7731679e-05 estimated relative force accuracy = 1.231397e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0016617043 -13.299846 3948089.2 3948089.2 3948089.2 -0.0023978266 -0.019063314 0.006208171 -13.299846 3948089.2 3948089.2 3948089.2 -0.0023978266 -0.019063314 0.006208171 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2725499e-07 -4.271482e-07 -4.271482e-07) to (5.0225263 5.021271 5.021271) with tilt (-6.046546e-15 -2.9355112e-15 -2.5023085e-15) triclinic box = (-4.2725499e-07 -4.2725499e-07 -4.271482e-07) to (5.0225263 5.0225263 5.021271) with tilt (-6.046546e-15 -2.9355112e-15 -2.5023085e-15) triclinic box = (-4.2725499e-07 -4.2725499e-07 -4.2725499e-07) to (5.0225263 5.0225263 5.0225263) with tilt (-6.046546e-15 -2.9355112e-15 -2.5023085e-15) triclinic box = (-4.2725499e-07 -4.2725499e-07 -4.2725499e-07) to (5.0225263 5.0225263 5.0225263) with tilt (-6.0480577e-15 -2.9355112e-15 -2.5023085e-15) triclinic box = (-4.2725499e-07 -4.2725499e-07 -4.2725499e-07) to (5.0225263 5.0225263 5.0225263) with tilt (-6.0480577e-15 -2.9362451e-15 -2.5023085e-15) triclinic box = (-4.2725499e-07 -4.2725499e-07 -4.2725499e-07) to (5.0225263 5.0225263 5.0225263) with tilt (-6.0480577e-15 -2.9362451e-15 -2.5029341e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447542 estimated absolute RMS force accuracy = 1.7729416e-05 estimated relative force accuracy = 1.2312398e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0016484737 -13.298948 3940938.8 3940938.8 3940938.8 0.070210609 -0.020005561 -0.0058475735 -13.298948 3940938.8 3940938.8 3940938.8 0.070210609 -0.020005561 -0.0058475735 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2736178e-07 -4.2725499e-07 -4.2725499e-07) to (5.0237816 5.0225263 5.0225263) with tilt (-6.0480577e-15 -2.9362451e-15 -2.5029341e-15) triclinic box = (-4.2736178e-07 -4.2736178e-07 -4.2725499e-07) to (5.0237816 5.0237816 5.0225263) with tilt (-6.0480577e-15 -2.9362451e-15 -2.5029341e-15) triclinic box = (-4.2736178e-07 -4.2736178e-07 -4.2736178e-07) to (5.0237816 5.0237816 5.0237816) with tilt (-6.0480577e-15 -2.9362451e-15 -2.5029341e-15) triclinic box = (-4.2736178e-07 -4.2736178e-07 -4.2736178e-07) to (5.0237816 5.0237816 5.0237816) with tilt (-6.0495693e-15 -2.9362451e-15 -2.5029341e-15) triclinic box = (-4.2736178e-07 -4.2736178e-07 -4.2736178e-07) to (5.0237816 5.0237816 5.0237816) with tilt (-6.0495693e-15 -2.9369789e-15 -2.5029341e-15) triclinic box = (-4.2736178e-07 -4.2736178e-07 -4.2736178e-07) to (5.0237816 5.0237816 5.0237816) with tilt (-6.0495693e-15 -2.9369789e-15 -2.5035597e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447288 estimated absolute RMS force accuracy = 1.7727155e-05 estimated relative force accuracy = 1.2310828e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0016365552 -13.298057 3933801.4 3933801.4 3933801.3 -0.066263457 0.024847912 -0.064052105 -13.298057 3933801.4 3933801.4 3933801.3 -0.066263457 0.024847912 -0.064052105 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2746857e-07 -4.2736178e-07 -4.2736178e-07) to (5.0250369 5.0237816 5.0237816) with tilt (-6.0495693e-15 -2.9369789e-15 -2.5035597e-15) triclinic box = (-4.2746857e-07 -4.2746856e-07 -4.2736178e-07) to (5.0250369 5.0250369 5.0237816) with tilt (-6.0495693e-15 -2.9369789e-15 -2.5035597e-15) triclinic box = (-4.2746857e-07 -4.2746856e-07 -4.2746856e-07) to (5.0250369 5.0250369 5.0250369) with tilt (-6.0495693e-15 -2.9369789e-15 -2.5035597e-15) triclinic box = (-4.2746857e-07 -4.2746856e-07 -4.2746856e-07) to (5.0250369 5.0250369 5.0250369) with tilt (-6.0510809e-15 -2.9369789e-15 -2.5035597e-15) triclinic box = (-4.2746857e-07 -4.2746856e-07 -4.2746856e-07) to (5.0250369 5.0250369 5.0250369) with tilt (-6.0510809e-15 -2.9377128e-15 -2.5035597e-15) triclinic box = (-4.2746857e-07 -4.2746856e-07 -4.2746856e-07) to (5.0250369 5.0250369 5.0250369) with tilt (-6.0510809e-15 -2.9377128e-15 -2.5041853e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447034 estimated absolute RMS force accuracy = 1.7724895e-05 estimated relative force accuracy = 1.2309259e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0016207416 -13.29715 3926677.4 3926677.3 3926677.3 -0.023335452 0.016384168 0.075164455 -13.29715 3926677.4 3926677.3 3926677.3 -0.023335452 0.016384168 0.075164455 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2757535e-07 -4.2746856e-07 -4.2746856e-07) to (5.0262922 5.0250369 5.0250369) with tilt (-6.0510809e-15 -2.9377128e-15 -2.5041853e-15) triclinic box = (-4.2757535e-07 -4.2757535e-07 -4.2746856e-07) to (5.0262922 5.0262922 5.0250369) with tilt (-6.0510809e-15 -2.9377128e-15 -2.5041853e-15) triclinic box = (-4.2757535e-07 -4.2757535e-07 -4.2757535e-07) to (5.0262922 5.0262922 5.0262922) with tilt (-6.0510809e-15 -2.9377128e-15 -2.5041853e-15) triclinic box = (-4.2757535e-07 -4.2757535e-07 -4.2757535e-07) to (5.0262922 5.0262922 5.0262922) with tilt (-6.0525926e-15 -2.9377128e-15 -2.5041853e-15) triclinic box = (-4.2757535e-07 -4.2757535e-07 -4.2757535e-07) to (5.0262922 5.0262922 5.0262922) with tilt (-6.0525926e-15 -2.9384467e-15 -2.5041853e-15) triclinic box = (-4.2757535e-07 -4.2757535e-07 -4.2757535e-07) to (5.0262922 5.0262922 5.0262922) with tilt (-6.0525926e-15 -2.9384467e-15 -2.5048108e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1844678 estimated absolute RMS force accuracy = 1.7722638e-05 estimated relative force accuracy = 1.2307691e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0016098057 -13.296208 3919575.3 3919575.2 3919575.2 -0.026300735 -0.055471915 0.010927768 -13.296208 3919575.3 3919575.2 3919575.2 -0.026300735 -0.055471915 0.010927768 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2768214e-07 -4.2757535e-07 -4.2757535e-07) to (5.0275476 5.0262922 5.0262922) with tilt (-6.0525926e-15 -2.9384467e-15 -2.5048108e-15) triclinic box = (-4.2768214e-07 -4.2768214e-07 -4.2757535e-07) to (5.0275476 5.0275476 5.0262922) with tilt (-6.0525926e-15 -2.9384467e-15 -2.5048108e-15) triclinic box = (-4.2768214e-07 -4.2768214e-07 -4.2768214e-07) to (5.0275476 5.0275476 5.0275476) with tilt (-6.0525926e-15 -2.9384467e-15 -2.5048108e-15) triclinic box = (-4.2768214e-07 -4.2768214e-07 -4.2768214e-07) to (5.0275476 5.0275476 5.0275476) with tilt (-6.0541042e-15 -2.9384467e-15 -2.5048108e-15) triclinic box = (-4.2768214e-07 -4.2768214e-07 -4.2768214e-07) to (5.0275476 5.0275476 5.0275476) with tilt (-6.0541042e-15 -2.9391806e-15 -2.5048108e-15) triclinic box = (-4.2768214e-07 -4.2768214e-07 -4.2768214e-07) to (5.0275476 5.0275476 5.0275476) with tilt (-6.0541042e-15 -2.9391806e-15 -2.5054364e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18446527 estimated absolute RMS force accuracy = 1.7720383e-05 estimated relative force accuracy = 1.2306125e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0015971578 -13.295321 3912476.9 3912477 3912476.9 0.083253974 -0.0078286399 0.015546126 -13.295321 3912476.9 3912477 3912476.9 0.083253974 -0.0078286399 0.015546126 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2778893e-07 -4.2768214e-07 -4.2768214e-07) to (5.0288029 5.0275476 5.0275476) with tilt (-6.0541042e-15 -2.9391806e-15 -2.5054364e-15) triclinic box = (-4.2778893e-07 -4.2778892e-07 -4.2768214e-07) to (5.0288029 5.0288029 5.0275476) with tilt (-6.0541042e-15 -2.9391806e-15 -2.5054364e-15) triclinic box = (-4.2778893e-07 -4.2778892e-07 -4.2778893e-07) to (5.0288029 5.0288029 5.0288029) with tilt (-6.0541042e-15 -2.9391806e-15 -2.5054364e-15) triclinic box = (-4.2778893e-07 -4.2778892e-07 -4.2778893e-07) to (5.0288029 5.0288029 5.0288029) with tilt (-6.0556159e-15 -2.9391806e-15 -2.5054364e-15) triclinic box = (-4.2778893e-07 -4.2778892e-07 -4.2778893e-07) to (5.0288029 5.0288029 5.0288029) with tilt (-6.0556159e-15 -2.9399145e-15 -2.5054364e-15) triclinic box = (-4.2778893e-07 -4.2778892e-07 -4.2778893e-07) to (5.0288029 5.0288029 5.0288029) with tilt (-6.0556159e-15 -2.9399145e-15 -2.506062e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18446273 estimated absolute RMS force accuracy = 1.7718129e-05 estimated relative force accuracy = 1.230456e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0015814139 -13.2944 3905404 3905404.1 3905404 -0.0054019418 -0.0064885612 -0.0013368639 -13.2944 3905404 3905404.1 3905404 -0.0054019418 -0.0064885612 -0.0013368639 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70296 ave 70296 max 70296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70296 Ave neighs/atom = 3514.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2789572e-07 -4.2778892e-07 -4.2778893e-07) to (5.0300582 5.0288029 5.0288029) with tilt (-6.0556159e-15 -2.9399145e-15 -2.506062e-15) triclinic box = (-4.2789572e-07 -4.2789571e-07 -4.2778893e-07) to (5.0300582 5.0300582 5.0288029) with tilt (-6.0556159e-15 -2.9399145e-15 -2.506062e-15) triclinic box = (-4.2789572e-07 -4.2789571e-07 -4.2789571e-07) to (5.0300582 5.0300582 5.0300582) with tilt (-6.0556159e-15 -2.9399145e-15 -2.506062e-15) triclinic box = (-4.2789572e-07 -4.2789571e-07 -4.2789571e-07) to (5.0300582 5.0300582 5.0300582) with tilt (-6.0571275e-15 -2.9399145e-15 -2.506062e-15) triclinic box = (-4.2789572e-07 -4.2789571e-07 -4.2789571e-07) to (5.0300582 5.0300582 5.0300582) with tilt (-6.0571275e-15 -2.9406483e-15 -2.506062e-15) triclinic box = (-4.2789572e-07 -4.2789571e-07 -4.2789571e-07) to (5.0300582 5.0300582 5.0300582) with tilt (-6.0571275e-15 -2.9406483e-15 -2.5066876e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18446019 estimated absolute RMS force accuracy = 1.7715878e-05 estimated relative force accuracy = 1.2302996e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0015709116 -13.293455 3898340.4 3898340.4 3898340.4 -0.015929801 0.00013023941 -0.044998041 -13.293455 3898340.4 3898340.4 3898340.4 -0.015929801 0.00013023941 -0.044998041 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70296 ave 70296 max 70296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70296 Ave neighs/atom = 3514.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.280025e-07 -4.2789571e-07 -4.2789571e-07) to (5.0313135 5.0300582 5.0300582) with tilt (-6.0571275e-15 -2.9406483e-15 -2.5066876e-15) triclinic box = (-4.280025e-07 -4.280025e-07 -4.2789571e-07) to (5.0313135 5.0313135 5.0300582) with tilt (-6.0571275e-15 -2.9406483e-15 -2.5066876e-15) triclinic box = (-4.280025e-07 -4.280025e-07 -4.280025e-07) to (5.0313135 5.0313135 5.0313135) with tilt (-6.0571275e-15 -2.9406483e-15 -2.5066876e-15) triclinic box = (-4.280025e-07 -4.280025e-07 -4.280025e-07) to (5.0313135 5.0313135 5.0313135) with tilt (-6.0586391e-15 -2.9406483e-15 -2.5066876e-15) triclinic box = (-4.280025e-07 -4.280025e-07 -4.280025e-07) to (5.0313135 5.0313135 5.0313135) with tilt (-6.0586391e-15 -2.9413822e-15 -2.5066876e-15) triclinic box = (-4.280025e-07 -4.280025e-07 -4.280025e-07) to (5.0313135 5.0313135 5.0313135) with tilt (-6.0586391e-15 -2.9413822e-15 -2.5073132e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18445765 estimated absolute RMS force accuracy = 1.7713628e-05 estimated relative force accuracy = 1.2301434e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0015573598 -13.29254 3891287.1 3891287.1 3891287 0.0045957497 -0.0004209222 -0.017675249 -13.29254 3891287.1 3891287.1 3891287 0.0045957497 -0.0004209222 -0.017675249 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70200 ave 70200 max 70200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70200 Ave neighs/atom = 3510 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2810929e-07 -4.280025e-07 -4.280025e-07) to (5.0325688 5.0313135 5.0313135) with tilt (-6.0586391e-15 -2.9413822e-15 -2.5073132e-15) triclinic box = (-4.2810929e-07 -4.2810928e-07 -4.280025e-07) to (5.0325688 5.0325688 5.0313135) with tilt (-6.0586391e-15 -2.9413822e-15 -2.5073132e-15) triclinic box = (-4.2810929e-07 -4.2810928e-07 -4.2810929e-07) to (5.0325688 5.0325688 5.0325688) with tilt (-6.0586391e-15 -2.9413822e-15 -2.5073132e-15) triclinic box = (-4.2810929e-07 -4.2810928e-07 -4.2810929e-07) to (5.0325688 5.0325688 5.0325688) with tilt (-6.0601508e-15 -2.9413822e-15 -2.5073132e-15) triclinic box = (-4.2810929e-07 -4.2810928e-07 -4.2810929e-07) to (5.0325688 5.0325688 5.0325688) with tilt (-6.0601508e-15 -2.9421161e-15 -2.5073132e-15) triclinic box = (-4.2810929e-07 -4.2810928e-07 -4.2810929e-07) to (5.0325688 5.0325688 5.0325688) with tilt (-6.0601508e-15 -2.9421161e-15 -2.5079387e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18445512 estimated absolute RMS force accuracy = 1.7711381e-05 estimated relative force accuracy = 1.2299873e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.001547822 -13.291627 3884253.7 3884253.7 3884253.7 -0.06237622 -0.0055446611 -0.0070870839 -13.291627 3884253.7 3884253.7 3884253.7 -0.06237622 -0.0055446611 -0.0070870839 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70104 ave 70104 max 70104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70104 Ave neighs/atom = 3505.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2821608e-07 -4.2810928e-07 -4.2810929e-07) to (5.0338241 5.0325688 5.0325688) with tilt (-6.0601508e-15 -2.9421161e-15 -2.5079387e-15) triclinic box = (-4.2821608e-07 -4.2821607e-07 -4.2810929e-07) to (5.0338241 5.0338241 5.0325688) with tilt (-6.0601508e-15 -2.9421161e-15 -2.5079387e-15) triclinic box = (-4.2821608e-07 -4.2821607e-07 -4.2821607e-07) to (5.0338241 5.0338241 5.0338241) with tilt (-6.0601508e-15 -2.9421161e-15 -2.5079387e-15) triclinic box = (-4.2821608e-07 -4.2821607e-07 -4.2821607e-07) to (5.0338241 5.0338241 5.0338241) with tilt (-6.0616624e-15 -2.9421161e-15 -2.5079387e-15) triclinic box = (-4.2821608e-07 -4.2821607e-07 -4.2821607e-07) to (5.0338241 5.0338241 5.0338241) with tilt (-6.0616624e-15 -2.94285e-15 -2.5079387e-15) triclinic box = (-4.2821608e-07 -4.2821607e-07 -4.2821607e-07) to (5.0338241 5.0338241 5.0338241) with tilt (-6.0616624e-15 -2.94285e-15 -2.5085643e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18445258 estimated absolute RMS force accuracy = 1.7709135e-05 estimated relative force accuracy = 1.2298314e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0015917113 -13.290691 3877230.8 3877230.9 3877230.8 0.026377799 0.088010865 0.071680563 -13.290691 3877230.8 3877230.9 3877230.8 0.026377799 0.088010865 0.071680563 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70104 ave 70104 max 70104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70104 Ave neighs/atom = 3505.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2832286e-07 -4.2821607e-07 -4.2821607e-07) to (5.0350795 5.0338241 5.0338241) with tilt (-6.0616624e-15 -2.94285e-15 -2.5085643e-15) triclinic box = (-4.2832286e-07 -4.2832286e-07 -4.2821607e-07) to (5.0350795 5.0350795 5.0338241) with tilt (-6.0616624e-15 -2.94285e-15 -2.5085643e-15) triclinic box = (-4.2832286e-07 -4.2832286e-07 -4.2832286e-07) to (5.0350795 5.0350795 5.0350795) with tilt (-6.0616624e-15 -2.94285e-15 -2.5085643e-15) triclinic box = (-4.2832286e-07 -4.2832286e-07 -4.2832286e-07) to (5.0350795 5.0350795 5.0350795) with tilt (-6.063174e-15 -2.94285e-15 -2.5085643e-15) triclinic box = (-4.2832286e-07 -4.2832286e-07 -4.2832286e-07) to (5.0350795 5.0350795 5.0350795) with tilt (-6.063174e-15 -2.9435838e-15 -2.5085643e-15) triclinic box = (-4.2832286e-07 -4.2832286e-07 -4.2832286e-07) to (5.0350795 5.0350795 5.0350795) with tilt (-6.063174e-15 -2.9435838e-15 -2.5091899e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18445005 estimated absolute RMS force accuracy = 1.7706892e-05 estimated relative force accuracy = 1.2296756e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.001632117 -13.289742 3870222 3870222 3870222 0.016500507 0.053176888 0.036060709 -13.289742 3870222 3870222 3870222 0.016500507 0.053176888 0.036060709 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70104 ave 70104 max 70104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70104 Ave neighs/atom = 3505.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2842965e-07 -4.2832286e-07 -4.2832286e-07) to (5.0363348 5.0350795 5.0350795) with tilt (-6.063174e-15 -2.9435838e-15 -2.5091899e-15) triclinic box = (-4.2842965e-07 -4.2842965e-07 -4.2832286e-07) to (5.0363348 5.0363348 5.0350795) with tilt (-6.063174e-15 -2.9435838e-15 -2.5091899e-15) triclinic box = (-4.2842965e-07 -4.2842965e-07 -4.2842965e-07) to (5.0363348 5.0363348 5.0363348) with tilt (-6.063174e-15 -2.9435838e-15 -2.5091899e-15) triclinic box = (-4.2842965e-07 -4.2842965e-07 -4.2842965e-07) to (5.0363348 5.0363348 5.0363348) with tilt (-6.0646857e-15 -2.9435838e-15 -2.5091899e-15) triclinic box = (-4.2842965e-07 -4.2842965e-07 -4.2842965e-07) to (5.0363348 5.0363348 5.0363348) with tilt (-6.0646857e-15 -2.9443177e-15 -2.5091899e-15) triclinic box = (-4.2842965e-07 -4.2842965e-07 -4.2842965e-07) to (5.0363348 5.0363348 5.0363348) with tilt (-6.0646857e-15 -2.9443177e-15 -2.5098155e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18444751 estimated absolute RMS force accuracy = 1.770465e-05 estimated relative force accuracy = 1.2295199e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0016750743 -13.288822 3863225 3863225 3863225 0.01105964 0.04280959 0.05821242 -13.288822 3863225 3863225 3863225 0.01105964 0.04280959 0.05821242 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70056 ave 70056 max 70056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70056 Ave neighs/atom = 3502.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2853644e-07 -4.2842965e-07 -4.2842965e-07) to (5.0375901 5.0363348 5.0363348) with tilt (-6.0646857e-15 -2.9443177e-15 -2.5098155e-15) triclinic box = (-4.2853644e-07 -4.2853643e-07 -4.2842965e-07) to (5.0375901 5.0375901 5.0363348) with tilt (-6.0646857e-15 -2.9443177e-15 -2.5098155e-15) triclinic box = (-4.2853644e-07 -4.2853643e-07 -4.2853644e-07) to (5.0375901 5.0375901 5.0375901) with tilt (-6.0646857e-15 -2.9443177e-15 -2.5098155e-15) triclinic box = (-4.2853644e-07 -4.2853643e-07 -4.2853644e-07) to (5.0375901 5.0375901 5.0375901) with tilt (-6.0661973e-15 -2.9443177e-15 -2.5098155e-15) triclinic box = (-4.2853644e-07 -4.2853643e-07 -4.2853644e-07) to (5.0375901 5.0375901 5.0375901) with tilt (-6.0661973e-15 -2.9450516e-15 -2.5098155e-15) triclinic box = (-4.2853644e-07 -4.2853643e-07 -4.2853644e-07) to (5.0375901 5.0375901 5.0375901) with tilt (-6.0661973e-15 -2.9450516e-15 -2.510441e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18444498 estimated absolute RMS force accuracy = 1.770241e-05 estimated relative force accuracy = 1.2293644e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.001725752 -13.287884 3856241.9 3856241.8 3856241.8 0.044044079 0.018266194 0.039564612 -13.287884 3856241.9 3856241.8 3856241.8 0.044044079 0.018266194 0.039564612 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69960 ave 69960 max 69960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69960 Ave neighs/atom = 3498 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2864322e-07 -4.2853643e-07 -4.2853644e-07) to (5.0388454 5.0375901 5.0375901) with tilt (-6.0661973e-15 -2.9450516e-15 -2.510441e-15) triclinic box = (-4.2864322e-07 -4.2864322e-07 -4.2853644e-07) to (5.0388454 5.0388454 5.0375901) with tilt (-6.0661973e-15 -2.9450516e-15 -2.510441e-15) triclinic box = (-4.2864322e-07 -4.2864322e-07 -4.2864322e-07) to (5.0388454 5.0388454 5.0388454) with tilt (-6.0661973e-15 -2.9450516e-15 -2.510441e-15) triclinic box = (-4.2864322e-07 -4.2864322e-07 -4.2864322e-07) to (5.0388454 5.0388454 5.0388454) with tilt (-6.0677089e-15 -2.9450516e-15 -2.510441e-15) triclinic box = (-4.2864322e-07 -4.2864322e-07 -4.2864322e-07) to (5.0388454 5.0388454 5.0388454) with tilt (-6.0677089e-15 -2.9457855e-15 -2.510441e-15) triclinic box = (-4.2864322e-07 -4.2864322e-07 -4.2864322e-07) to (5.0388454 5.0388454 5.0388454) with tilt (-6.0677089e-15 -2.9457855e-15 -2.5110666e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18444245 estimated absolute RMS force accuracy = 1.7700173e-05 estimated relative force accuracy = 1.229209e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0017577666 -13.286935 3849273.9 3849273.9 3849273.9 -0.0010179548 -0.023281195 -0.086125758 -13.286935 3849273.9 3849273.9 3849273.9 -0.0010179548 -0.023281195 -0.086125758 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69960 ave 69960 max 69960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69960 Ave neighs/atom = 3498 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2875001e-07 -4.2864322e-07 -4.2864322e-07) to (5.0401007 5.0388454 5.0388454) with tilt (-6.0677089e-15 -2.9457855e-15 -2.5110666e-15) triclinic box = (-4.2875001e-07 -4.2875001e-07 -4.2864322e-07) to (5.0401007 5.0401007 5.0388454) with tilt (-6.0677089e-15 -2.9457855e-15 -2.5110666e-15) triclinic box = (-4.2875001e-07 -4.2875001e-07 -4.2875001e-07) to (5.0401007 5.0401007 5.0401007) with tilt (-6.0677089e-15 -2.9457855e-15 -2.5110666e-15) triclinic box = (-4.2875001e-07 -4.2875001e-07 -4.2875001e-07) to (5.0401007 5.0401007 5.0401007) with tilt (-6.0692206e-15 -2.9457855e-15 -2.5110666e-15) triclinic box = (-4.2875001e-07 -4.2875001e-07 -4.2875001e-07) to (5.0401007 5.0401007 5.0401007) with tilt (-6.0692206e-15 -2.9465194e-15 -2.5110666e-15) triclinic box = (-4.2875001e-07 -4.2875001e-07 -4.2875001e-07) to (5.0401007 5.0401007 5.0401007) with tilt (-6.0692206e-15 -2.9465194e-15 -2.5116922e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18443992 estimated absolute RMS force accuracy = 1.7697937e-05 estimated relative force accuracy = 1.2290537e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018007621 -13.285987 3842319.6 3842319.7 3842319.7 0.040767755 0.011150466 0.064449692 -13.285987 3842319.6 3842319.7 3842319.7 0.040767755 0.011150466 0.064449692 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69912 ave 69912 max 69912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69912 Ave neighs/atom = 3495.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.288568e-07 -4.2875001e-07 -4.2875001e-07) to (5.041356 5.0401007 5.0401007) with tilt (-6.0692206e-15 -2.9465194e-15 -2.5116922e-15) triclinic box = (-4.288568e-07 -4.2885679e-07 -4.2875001e-07) to (5.041356 5.041356 5.0401007) with tilt (-6.0692206e-15 -2.9465194e-15 -2.5116922e-15) triclinic box = (-4.288568e-07 -4.2885679e-07 -4.288568e-07) to (5.041356 5.041356 5.041356) with tilt (-6.0692206e-15 -2.9465194e-15 -2.5116922e-15) triclinic box = (-4.288568e-07 -4.2885679e-07 -4.288568e-07) to (5.041356 5.041356 5.041356) with tilt (-6.0707322e-15 -2.9465194e-15 -2.5116922e-15) triclinic box = (-4.288568e-07 -4.2885679e-07 -4.288568e-07) to (5.041356 5.041356 5.041356) with tilt (-6.0707322e-15 -2.9472532e-15 -2.5116922e-15) triclinic box = (-4.288568e-07 -4.2885679e-07 -4.288568e-07) to (5.041356 5.041356 5.041356) with tilt (-6.0707322e-15 -2.9472532e-15 -2.5123178e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18443738 estimated absolute RMS force accuracy = 1.7695703e-05 estimated relative force accuracy = 1.2288986e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018454356 -13.285048 3835377.1 3835377.1 3835377.1 -0.058858402 0.042192888 0.059982483 -13.285048 3835377.1 3835377.1 3835377.1 -0.058858402 0.042192888 0.059982483 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69912 ave 69912 max 69912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69912 Ave neighs/atom = 3495.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2896359e-07 -4.2885679e-07 -4.288568e-07) to (5.0426114 5.041356 5.041356) with tilt (-6.0707322e-15 -2.9472532e-15 -2.5123178e-15) triclinic box = (-4.2896359e-07 -4.2896358e-07 -4.288568e-07) to (5.0426114 5.0426114 5.041356) with tilt (-6.0707322e-15 -2.9472532e-15 -2.5123178e-15) triclinic box = (-4.2896359e-07 -4.2896358e-07 -4.2896358e-07) to (5.0426114 5.0426114 5.0426114) with tilt (-6.0707322e-15 -2.9472532e-15 -2.5123178e-15) triclinic box = (-4.2896359e-07 -4.2896358e-07 -4.2896358e-07) to (5.0426114 5.0426114 5.0426114) with tilt (-6.0722439e-15 -2.9472532e-15 -2.5123178e-15) triclinic box = (-4.2896359e-07 -4.2896358e-07 -4.2896358e-07) to (5.0426114 5.0426114 5.0426114) with tilt (-6.0722439e-15 -2.9479871e-15 -2.5123178e-15) triclinic box = (-4.2896359e-07 -4.2896358e-07 -4.2896358e-07) to (5.0426114 5.0426114 5.0426114) with tilt (-6.0722439e-15 -2.9479871e-15 -2.5129433e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18443485 estimated absolute RMS force accuracy = 1.7693471e-05 estimated relative force accuracy = 1.2287436e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0018876898 -13.284102 3828449.8 3828449.7 3828449.8 0.020659288 0.070178236 0.011954283 -13.284102 3828449.8 3828449.7 3828449.8 0.020659288 0.070178236 0.011954283 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69912 ave 69912 max 69912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69912 Ave neighs/atom = 3495.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2907037e-07 -4.2896358e-07 -4.2896358e-07) to (5.0438667 5.0426114 5.0426114) with tilt (-6.0722439e-15 -2.9479871e-15 -2.5129433e-15) triclinic box = (-4.2907037e-07 -4.2907037e-07 -4.2896358e-07) to (5.0438667 5.0438667 5.0426114) with tilt (-6.0722439e-15 -2.9479871e-15 -2.5129433e-15) triclinic box = (-4.2907037e-07 -4.2907037e-07 -4.2907037e-07) to (5.0438667 5.0438667 5.0438667) with tilt (-6.0722439e-15 -2.9479871e-15 -2.5129433e-15) triclinic box = (-4.2907037e-07 -4.2907037e-07 -4.2907037e-07) to (5.0438667 5.0438667 5.0438667) with tilt (-6.0737555e-15 -2.9479871e-15 -2.5129433e-15) triclinic box = (-4.2907037e-07 -4.2907037e-07 -4.2907037e-07) to (5.0438667 5.0438667 5.0438667) with tilt (-6.0737555e-15 -2.948721e-15 -2.5129433e-15) triclinic box = (-4.2907037e-07 -4.2907037e-07 -4.2907037e-07) to (5.0438667 5.0438667 5.0438667) with tilt (-6.0737555e-15 -2.948721e-15 -2.5135689e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18443232 estimated absolute RMS force accuracy = 1.7691241e-05 estimated relative force accuracy = 1.2285887e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0019283376 -13.283137 3821538.4 3821538.3 3821538.4 -0.03744614 0.023346407 -0.054632931 -13.283137 3821538.4 3821538.3 3821538.4 -0.03744614 0.023346407 -0.054632931 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69912 ave 69912 max 69912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69912 Ave neighs/atom = 3495.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2917716e-07 -4.2907037e-07 -4.2907037e-07) to (5.045122 5.0438667 5.0438667) with tilt (-6.0737555e-15 -2.948721e-15 -2.5135689e-15) triclinic box = (-4.2917716e-07 -4.2917716e-07 -4.2907037e-07) to (5.045122 5.045122 5.0438667) with tilt (-6.0737555e-15 -2.948721e-15 -2.5135689e-15) triclinic box = (-4.2917716e-07 -4.2917716e-07 -4.2917716e-07) to (5.045122 5.045122 5.045122) with tilt (-6.0737555e-15 -2.948721e-15 -2.5135689e-15) triclinic box = (-4.2917716e-07 -4.2917716e-07 -4.2917716e-07) to (5.045122 5.045122 5.045122) with tilt (-6.0752671e-15 -2.948721e-15 -2.5135689e-15) triclinic box = (-4.2917716e-07 -4.2917716e-07 -4.2917716e-07) to (5.045122 5.045122 5.045122) with tilt (-6.0752671e-15 -2.9494549e-15 -2.5135689e-15) triclinic box = (-4.2917716e-07 -4.2917716e-07 -4.2917716e-07) to (5.045122 5.045122 5.045122) with tilt (-6.0752671e-15 -2.9494549e-15 -2.5141945e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442979 estimated absolute RMS force accuracy = 1.7689013e-05 estimated relative force accuracy = 1.228434e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.0019645109 -13.282185 3814636.1 3814636 3814636 -0.034814313 -0.0040188483 -0.040435623 -13.282185 3814636.1 3814636 3814636 -0.034814313 -0.0040188483 -0.040435623 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69816 ave 69816 max 69816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69816 Ave neighs/atom = 3490.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2928395e-07 -4.2917716e-07 -4.2917716e-07) to (5.0463773 5.045122 5.045122) with tilt (-6.0752671e-15 -2.9494549e-15 -2.5141945e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2917716e-07) to (5.0463773 5.0463773 5.045122) with tilt (-6.0752671e-15 -2.9494549e-15 -2.5141945e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0752671e-15 -2.9494549e-15 -2.5141945e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9494549e-15 -2.5141945e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9501887e-15 -2.5141945e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9501887e-15 -2.5148201e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442726 estimated absolute RMS force accuracy = 1.7686787e-05 estimated relative force accuracy = 1.2282794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 338 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0.00201432 -13.281235 3807745.6 3807745.7 3807745.6 0.048348707 -0.026052376 0.024992575 -13.281235 3807745.6 3807745.7 3807745.6 0.048348707 -0.026052376 0.024992575 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69528 ave 69528 max 69528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69528 Ave neighs/atom = 3476.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3807745.604365115054 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9501887e-15 -2.5148201e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9501887e-15 -2.5148201e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9501887e-15 -2.5148201e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9501887e-15 -2.5148201e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9501887e-15 -2.5148201e-15) triclinic box = (-4.2928395e-07 -4.2928394e-07 -4.2928394e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0767788e-15 -2.9501887e-15 -2.5148201e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442726 estimated absolute RMS force accuracy = 1.7686787e-05 estimated relative force accuracy = 1.2282794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 338 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 338 0 -13.281235 3807745.6 3807745.7 3807745.6 0.048348708 -0.026052371 0.024992577 -13.281235 3807745.6 3807745.7 3807745.6 0.048348708 -0.026052371 0.024992577 340 0 -13.281236 3807745.4 3807745.4 3807745.4 0.058061553 -0.033209843 0.031220254 -13.281236 3807745.4 3807745.4 3807745.4 0.058061553 -0.033209843 0.031220254 Loop time of 0.0932861 on 1 procs for 2 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.2812353356654 -13.2812356905857 -13.2812356905857 Force two-norm initial, final = 529.00214 529.00212 Force max component initial, final = 305.41953 305.41952 Final line search alpha, max atom move = 6.2450123e-13 1.9073486e-10 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08118 | 0.08118 | 0.08118 | 0.0 | 87.02 Bond | 1.2034e-05 | 1.2034e-05 | 1.2034e-05 | 0.0 | 0.01 Kspace | 0.00018955 | 0.00018955 | 0.00018955 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049948 | 0.0049948 | 0.0049948 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.944e-06 | 6.944e-06 | 6.944e-06 | 0.0 | 0.01 Other | | 0.006902 | | | 7.40 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69528 ave 69528 max 69528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69528 Ave neighs/atom = 3476.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442726 estimated absolute RMS force accuracy = 1.7686787e-05 estimated relative force accuracy = 1.2282794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 340 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0020141789 -13.281236 3807745.1 3807745.1 3807745.1 0.058034597 -0.033221347 0.031190569 -13.281236 3807745.1 3807745.1 3807745.1 0.058034597 -0.033221347 0.031190569 371 0.0016553022 -13.281234 3807748 3807748 3807748 -0.0044810928 0.033726553 0.019258553 -13.281234 3807748 3807748 3807748 -0.0044810928 0.033726553 0.019258553 Loop time of 0.0718218 on 1 procs for 31 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.2812356905764 -13.2812343578755 -13.2812341630729 Force two-norm initial, final = 0.012002109 0.0098022838 Force max component initial, final = 0.0020141789 0.0016553022 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067074 | 0.067074 | 0.067074 | 0.0 | 93.39 Bond | 8.386e-06 | 8.386e-06 | 8.386e-06 | 0.0 | 0.01 Kspace | 0.00015728 | 0.00015728 | 0.00015728 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042461 | 0.0042461 | 0.0042461 | 0.0 | 5.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003361 | | | 0.47 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69528 ave 69528 max 69528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69528 Ave neighs/atom = 3476.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (-4.2905294e-07 -4.3120898e-07 -4.3120898e-07) to (5.0211454 5.0463773 5.0463773) with tilt (-6.0279203e-15 -2.9765427e-15 -2.4895799e-15) triclinic box = (-4.2905294e-07 -4.2905294e-07 -4.3120898e-07) to (5.0211454 5.0211454 5.0463773) with tilt (-6.0279203e-15 -2.9765427e-15 -2.4895799e-15) triclinic box = (-4.2905294e-07 -4.2905294e-07 -4.2905294e-07) to (5.0211454 5.0211454 5.0211454) with tilt (-6.0279203e-15 -2.9765427e-15 -2.4895799e-15) triclinic box = (-4.2905294e-07 -4.2905294e-07 -4.2905294e-07) to (5.0211454 5.0211454 5.0211454) with tilt (-5.9977807e-15 -2.9765427e-15 -2.4895799e-15) triclinic box = (-4.2905294e-07 -4.2905294e-07 -4.2905294e-07) to (5.0211454 5.0211454 5.0211454) with tilt (-5.9977807e-15 -2.96166e-15 -2.4895799e-15) triclinic box = (-4.2905294e-07 -4.2905294e-07 -4.2905294e-07) to (5.0211454 5.0211454 5.0211454) with tilt (-5.9977807e-15 -2.96166e-15 -2.477132e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447822 estimated absolute RMS force accuracy = 1.7731906e-05 estimated relative force accuracy = 1.2314127e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0019313292 -13.299938 3948807.3 3948807.4 3948807.3 0.05928293 0.0051423669 0.037894888 -13.299938 3948807.3 3948807.4 3948807.3 0.05928293 0.0051423669 0.037894888 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70488 ave 70488 max 70488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70488 Ave neighs/atom = 3524.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2916074e-07 -4.2905294e-07 -4.2905294e-07) to (5.022407 5.0211454 5.0211454) with tilt (-5.9977807e-15 -2.96166e-15 -2.477132e-15) triclinic box = (-4.2916074e-07 -4.2916074e-07 -4.2905294e-07) to (5.022407 5.022407 5.0211454) with tilt (-5.9977807e-15 -2.96166e-15 -2.477132e-15) triclinic box = (-4.2916074e-07 -4.2916074e-07 -4.2916074e-07) to (5.022407 5.022407 5.022407) with tilt (-5.9977807e-15 -2.96166e-15 -2.477132e-15) triclinic box = (-4.2916074e-07 -4.2916074e-07 -4.2916074e-07) to (5.022407 5.022407 5.022407) with tilt (-5.9992877e-15 -2.96166e-15 -2.477132e-15) triclinic box = (-4.2916074e-07 -4.2916074e-07 -4.2916074e-07) to (5.022407 5.022407 5.022407) with tilt (-5.9992877e-15 -2.9624041e-15 -2.477132e-15) triclinic box = (-4.2916074e-07 -4.2916074e-07 -4.2916074e-07) to (5.022407 5.022407 5.022407) with tilt (-5.9992877e-15 -2.9624041e-15 -2.4777544e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447566 estimated absolute RMS force accuracy = 1.7729631e-05 estimated relative force accuracy = 1.2312547e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0019180348 -13.299034 3941619.8 3941619.9 3941619.8 0.020859245 0.069022859 -0.037130024 -13.299034 3941619.8 3941619.9 3941619.8 0.020859245 0.069022859 -0.037130024 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2926855e-07 -4.2916074e-07 -4.2916074e-07) to (5.0236686 5.022407 5.022407) with tilt (-5.9992877e-15 -2.9624041e-15 -2.4777544e-15) triclinic box = (-4.2926855e-07 -4.2926854e-07 -4.2916074e-07) to (5.0236686 5.0236686 5.022407) with tilt (-5.9992877e-15 -2.9624041e-15 -2.4777544e-15) triclinic box = (-4.2926855e-07 -4.2926854e-07 -4.2926854e-07) to (5.0236686 5.0236686 5.0236686) with tilt (-5.9992877e-15 -2.9624041e-15 -2.4777544e-15) triclinic box = (-4.2926855e-07 -4.2926854e-07 -4.2926854e-07) to (5.0236686 5.0236686 5.0236686) with tilt (-6.0007946e-15 -2.9624041e-15 -2.4777544e-15) triclinic box = (-4.2926855e-07 -4.2926854e-07 -4.2926854e-07) to (5.0236686 5.0236686 5.0236686) with tilt (-6.0007946e-15 -2.9631482e-15 -2.4777544e-15) triclinic box = (-4.2926855e-07 -4.2926854e-07 -4.2926854e-07) to (5.0236686 5.0236686 5.0236686) with tilt (-6.0007946e-15 -2.9631482e-15 -2.4783768e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447311 estimated absolute RMS force accuracy = 1.7727358e-05 estimated relative force accuracy = 1.2310969e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.001904928 -13.298136 3934445.7 3934445.6 3934445.6 0.036057602 0.01017039 0.030192685 -13.298136 3934445.7 3934445.6 3934445.6 0.036057602 0.01017039 0.030192685 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2937635e-07 -4.2926854e-07 -4.2926854e-07) to (5.0249302 5.0236686 5.0236686) with tilt (-6.0007946e-15 -2.9631482e-15 -2.4783768e-15) triclinic box = (-4.2937635e-07 -4.2937634e-07 -4.2926854e-07) to (5.0249302 5.0249302 5.0236686) with tilt (-6.0007946e-15 -2.9631482e-15 -2.4783768e-15) triclinic box = (-4.2937635e-07 -4.2937634e-07 -4.2937635e-07) to (5.0249302 5.0249302 5.0249302) with tilt (-6.0007946e-15 -2.9631482e-15 -2.4783768e-15) triclinic box = (-4.2937635e-07 -4.2937634e-07 -4.2937635e-07) to (5.0249302 5.0249302 5.0249302) with tilt (-6.0023016e-15 -2.9631482e-15 -2.4783768e-15) triclinic box = (-4.2937635e-07 -4.2937634e-07 -4.2937635e-07) to (5.0249302 5.0249302 5.0249302) with tilt (-6.0023016e-15 -2.9638924e-15 -2.4783768e-15) triclinic box = (-4.2937635e-07 -4.2937634e-07 -4.2937635e-07) to (5.0249302 5.0249302 5.0249302) with tilt (-6.0023016e-15 -2.9638924e-15 -2.4789992e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18447056 estimated absolute RMS force accuracy = 1.7725087e-05 estimated relative force accuracy = 1.2309392e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0018889978 -13.297231 3927283.9 3927283.9 3927283.8 0.04928864 0.0094826411 -0.017901143 -13.297231 3927283.9 3927283.9 3927283.8 0.04928864 0.0094826411 -0.017901143 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2948415e-07 -4.2937634e-07 -4.2937635e-07) to (5.0261918 5.0249302 5.0249302) with tilt (-6.0023016e-15 -2.9638924e-15 -2.4789992e-15) triclinic box = (-4.2948415e-07 -4.2948415e-07 -4.2937635e-07) to (5.0261918 5.0261918 5.0249302) with tilt (-6.0023016e-15 -2.9638924e-15 -2.4789992e-15) triclinic box = (-4.2948415e-07 -4.2948415e-07 -4.2948415e-07) to (5.0261918 5.0261918 5.0261918) with tilt (-6.0023016e-15 -2.9638924e-15 -2.4789992e-15) triclinic box = (-4.2948415e-07 -4.2948415e-07 -4.2948415e-07) to (5.0261918 5.0261918 5.0261918) with tilt (-6.0038086e-15 -2.9638924e-15 -2.4789992e-15) triclinic box = (-4.2948415e-07 -4.2948415e-07 -4.2948415e-07) to (5.0261918 5.0261918 5.0261918) with tilt (-6.0038086e-15 -2.9646365e-15 -2.4789992e-15) triclinic box = (-4.2948415e-07 -4.2948415e-07 -4.2948415e-07) to (5.0261918 5.0261918 5.0261918) with tilt (-6.0038086e-15 -2.9646365e-15 -2.4796216e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18446801 estimated absolute RMS force accuracy = 1.7722819e-05 estimated relative force accuracy = 1.2307816e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0018761838 -13.296283 3920145.9 3920145.8 3920145.8 0.028384793 -0.030422645 0.026085211 -13.296283 3920145.9 3920145.8 3920145.8 0.028384793 -0.030422645 0.026085211 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2959195e-07 -4.2948415e-07 -4.2948415e-07) to (5.0274534 5.0261918 5.0261918) with tilt (-6.0038086e-15 -2.9646365e-15 -2.4796216e-15) triclinic box = (-4.2959195e-07 -4.2959195e-07 -4.2948415e-07) to (5.0274534 5.0274534 5.0261918) with tilt (-6.0038086e-15 -2.9646365e-15 -2.4796216e-15) triclinic box = (-4.2959195e-07 -4.2959195e-07 -4.2959195e-07) to (5.0274534 5.0274534 5.0274534) with tilt (-6.0038086e-15 -2.9646365e-15 -2.4796216e-15) triclinic box = (-4.2959195e-07 -4.2959195e-07 -4.2959195e-07) to (5.0274534 5.0274534 5.0274534) with tilt (-6.0053156e-15 -2.9646365e-15 -2.4796216e-15) triclinic box = (-4.2959195e-07 -4.2959195e-07 -4.2959195e-07) to (5.0274534 5.0274534 5.0274534) with tilt (-6.0053156e-15 -2.9653806e-15 -2.4796216e-15) triclinic box = (-4.2959195e-07 -4.2959195e-07 -4.2959195e-07) to (5.0274534 5.0274534 5.0274534) with tilt (-6.0053156e-15 -2.9653806e-15 -2.480244e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18446546 estimated absolute RMS force accuracy = 1.7720552e-05 estimated relative force accuracy = 1.2306242e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.001864048 -13.295383 3913011.7 3913011.8 3913011.7 -0.083915573 -0.047243726 0.0096786401 -13.295383 3913011.7 3913011.8 3913011.7 -0.083915573 -0.047243726 0.0096786401 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70392 Ave neighs/atom = 3519.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2969976e-07 -4.2959195e-07 -4.2959195e-07) to (5.028715 5.0274534 5.0274534) with tilt (-6.0053156e-15 -2.9653806e-15 -2.480244e-15) triclinic box = (-4.2969976e-07 -4.2969975e-07 -4.2959195e-07) to (5.028715 5.028715 5.0274534) with tilt (-6.0053156e-15 -2.9653806e-15 -2.480244e-15) triclinic box = (-4.2969976e-07 -4.2969975e-07 -4.2969975e-07) to (5.028715 5.028715 5.028715) with tilt (-6.0053156e-15 -2.9653806e-15 -2.480244e-15) triclinic box = (-4.2969976e-07 -4.2969975e-07 -4.2969975e-07) to (5.028715 5.028715 5.028715) with tilt (-6.0068226e-15 -2.9653806e-15 -2.480244e-15) triclinic box = (-4.2969976e-07 -4.2969975e-07 -4.2969975e-07) to (5.028715 5.028715 5.028715) with tilt (-6.0068226e-15 -2.9661248e-15 -2.480244e-15) triclinic box = (-4.2969976e-07 -4.2969975e-07 -4.2969975e-07) to (5.028715 5.028715 5.028715) with tilt (-6.0068226e-15 -2.9661248e-15 -2.4808664e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18446291 estimated absolute RMS force accuracy = 1.7718287e-05 estimated relative force accuracy = 1.2304669e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0018475345 -13.29447 3905900.8 3905900.9 3905900.8 -0.03047584 0.054133935 -0.0021760725 -13.29447 3905900.8 3905900.9 3905900.8 -0.03047584 0.054133935 -0.0021760725 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70296 ave 70296 max 70296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70296 Ave neighs/atom = 3514.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2980756e-07 -4.2969975e-07 -4.2969975e-07) to (5.0299766 5.028715 5.028715) with tilt (-6.0068226e-15 -2.9661248e-15 -2.4808664e-15) triclinic box = (-4.2980756e-07 -4.2980755e-07 -4.2969975e-07) to (5.0299766 5.0299766 5.028715) with tilt (-6.0068226e-15 -2.9661248e-15 -2.4808664e-15) triclinic box = (-4.2980756e-07 -4.2980755e-07 -4.2980756e-07) to (5.0299766 5.0299766 5.0299766) with tilt (-6.0068226e-15 -2.9661248e-15 -2.4808664e-15) triclinic box = (-4.2980756e-07 -4.2980755e-07 -4.2980756e-07) to (5.0299766 5.0299766 5.0299766) with tilt (-6.0083295e-15 -2.9661248e-15 -2.4808664e-15) triclinic box = (-4.2980756e-07 -4.2980755e-07 -4.2980756e-07) to (5.0299766 5.0299766 5.0299766) with tilt (-6.0083295e-15 -2.9668689e-15 -2.4808664e-15) triclinic box = (-4.2980756e-07 -4.2980755e-07 -4.2980756e-07) to (5.0299766 5.0299766 5.0299766) with tilt (-6.0083295e-15 -2.9668689e-15 -2.4814888e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18446036 estimated absolute RMS force accuracy = 1.7716024e-05 estimated relative force accuracy = 1.2303098e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.001835899 -13.293522 3898800.7 3898800.6 3898800.7 0.07691477 0.055177349 0.035902816 -13.293522 3898800.7 3898800.6 3898800.7 0.07691477 0.055177349 0.035902816 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70296 ave 70296 max 70296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70296 Ave neighs/atom = 3514.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2991536e-07 -4.2980755e-07 -4.2980756e-07) to (5.0312382 5.0299766 5.0299766) with tilt (-6.0083295e-15 -2.9668689e-15 -2.4814888e-15) triclinic box = (-4.2991536e-07 -4.2991536e-07 -4.2980756e-07) to (5.0312382 5.0312382 5.0299766) with tilt (-6.0083295e-15 -2.9668689e-15 -2.4814888e-15) triclinic box = (-4.2991536e-07 -4.2991536e-07 -4.2991536e-07) to (5.0312382 5.0312382 5.0312382) with tilt (-6.0083295e-15 -2.9668689e-15 -2.4814888e-15) triclinic box = (-4.2991536e-07 -4.2991536e-07 -4.2991536e-07) to (5.0312382 5.0312382 5.0312382) with tilt (-6.0098365e-15 -2.9668689e-15 -2.4814888e-15) triclinic box = (-4.2991536e-07 -4.2991536e-07 -4.2991536e-07) to (5.0312382 5.0312382 5.0312382) with tilt (-6.0098365e-15 -2.9676131e-15 -2.4814888e-15) triclinic box = (-4.2991536e-07 -4.2991536e-07 -4.2991536e-07) to (5.0312382 5.0312382 5.0312382) with tilt (-6.0098365e-15 -2.9676131e-15 -2.4821112e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18445781 estimated absolute RMS force accuracy = 1.7713763e-05 estimated relative force accuracy = 1.2301528e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0018224598 -13.292594 3891712.3 3891712.3 3891712.4 0.016572517 0.041469179 0.029581349 -13.292594 3891712.3 3891712.3 3891712.4 0.016572517 0.041469179 0.029581349 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70200 ave 70200 max 70200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70200 Ave neighs/atom = 3510 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3002316e-07 -4.2991536e-07 -4.2991536e-07) to (5.0324998 5.0312382 5.0312382) with tilt (-6.0098365e-15 -2.9676131e-15 -2.4821112e-15) triclinic box = (-4.3002316e-07 -4.3002316e-07 -4.2991536e-07) to (5.0324998 5.0324998 5.0312382) with tilt (-6.0098365e-15 -2.9676131e-15 -2.4821112e-15) triclinic box = (-4.3002316e-07 -4.3002316e-07 -4.3002316e-07) to (5.0324998 5.0324998 5.0324998) with tilt (-6.0098365e-15 -2.9676131e-15 -2.4821112e-15) triclinic box = (-4.3002316e-07 -4.3002316e-07 -4.3002316e-07) to (5.0324998 5.0324998 5.0324998) with tilt (-6.0113435e-15 -2.9676131e-15 -2.4821112e-15) triclinic box = (-4.3002316e-07 -4.3002316e-07 -4.3002316e-07) to (5.0324998 5.0324998 5.0324998) with tilt (-6.0113435e-15 -2.9683572e-15 -2.4821112e-15) triclinic box = (-4.3002316e-07 -4.3002316e-07 -4.3002316e-07) to (5.0324998 5.0324998 5.0324998) with tilt (-6.0113435e-15 -2.9683572e-15 -2.4827336e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18445526 estimated absolute RMS force accuracy = 1.7711504e-05 estimated relative force accuracy = 1.2299959e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0018086876 -13.291676 3884642.9 3884642.7 3884642.9 0.077500085 0.0028499909 0.049491444 -13.291676 3884642.9 3884642.7 3884642.9 0.077500085 0.0028499909 0.049491444 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70104 ave 70104 max 70104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70104 Ave neighs/atom = 3505.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3013096e-07 -4.3002316e-07 -4.3002316e-07) to (5.0337614 5.0324998 5.0324998) with tilt (-6.0113435e-15 -2.9683572e-15 -2.4827336e-15) triclinic box = (-4.3013096e-07 -4.3013096e-07 -4.3002316e-07) to (5.0337614 5.0337614 5.0324998) with tilt (-6.0113435e-15 -2.9683572e-15 -2.4827336e-15) triclinic box = (-4.3013096e-07 -4.3013096e-07 -4.3013096e-07) to (5.0337614 5.0337614 5.0337614) with tilt (-6.0113435e-15 -2.9683572e-15 -2.4827336e-15) triclinic box = (-4.3013096e-07 -4.3013096e-07 -4.3013096e-07) to (5.0337614 5.0337614 5.0337614) with tilt (-6.0128505e-15 -2.9683572e-15 -2.4827336e-15) triclinic box = (-4.3013096e-07 -4.3013096e-07 -4.3013096e-07) to (5.0337614 5.0337614 5.0337614) with tilt (-6.0128505e-15 -2.9691013e-15 -2.4827336e-15) triclinic box = (-4.3013096e-07 -4.3013096e-07 -4.3013096e-07) to (5.0337614 5.0337614 5.0337614) with tilt (-6.0128505e-15 -2.9691013e-15 -2.483356e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18445271 estimated absolute RMS force accuracy = 1.7709248e-05 estimated relative force accuracy = 1.2298392e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017939907 -13.290737 3877584.3 3877584.4 3877584.3 -0.05259956 -0.055306252 -0.0040016285 -13.290737 3877584.3 3877584.4 3877584.3 -0.05259956 -0.055306252 -0.0040016285 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70104 ave 70104 max 70104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70104 Ave neighs/atom = 3505.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3023877e-07 -4.3013096e-07 -4.3013096e-07) to (5.035023 5.0337614 5.0337614) with tilt (-6.0128505e-15 -2.9691013e-15 -2.483356e-15) triclinic box = (-4.3023877e-07 -4.3023876e-07 -4.3013096e-07) to (5.035023 5.035023 5.0337614) with tilt (-6.0128505e-15 -2.9691013e-15 -2.483356e-15) triclinic box = (-4.3023877e-07 -4.3023876e-07 -4.3023876e-07) to (5.035023 5.035023 5.035023) with tilt (-6.0128505e-15 -2.9691013e-15 -2.483356e-15) triclinic box = (-4.3023877e-07 -4.3023876e-07 -4.3023876e-07) to (5.035023 5.035023 5.035023) with tilt (-6.0143575e-15 -2.9691013e-15 -2.483356e-15) triclinic box = (-4.3023877e-07 -4.3023876e-07 -4.3023876e-07) to (5.035023 5.035023 5.035023) with tilt (-6.0143575e-15 -2.9698455e-15 -2.483356e-15) triclinic box = (-4.3023877e-07 -4.3023876e-07 -4.3023876e-07) to (5.035023 5.035023 5.035023) with tilt (-6.0143575e-15 -2.9698455e-15 -2.4839784e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18445016 estimated absolute RMS force accuracy = 1.7706993e-05 estimated relative force accuracy = 1.2296826e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017815965 -13.289786 3870539.2 3870539.2 3870539.2 -0.080908619 -0.040329151 0.010974422 -13.289786 3870539.2 3870539.2 3870539.2 -0.080908619 -0.040329151 0.010974422 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70104 ave 70104 max 70104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70104 Ave neighs/atom = 3505.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3034657e-07 -4.3023876e-07 -4.3023876e-07) to (5.0362846 5.035023 5.035023) with tilt (-6.0143575e-15 -2.9698455e-15 -2.4839784e-15) triclinic box = (-4.3034657e-07 -4.3034656e-07 -4.3023876e-07) to (5.0362846 5.0362846 5.035023) with tilt (-6.0143575e-15 -2.9698455e-15 -2.4839784e-15) triclinic box = (-4.3034657e-07 -4.3034656e-07 -4.3034657e-07) to (5.0362846 5.0362846 5.0362846) with tilt (-6.0143575e-15 -2.9698455e-15 -2.4839784e-15) triclinic box = (-4.3034657e-07 -4.3034656e-07 -4.3034657e-07) to (5.0362846 5.0362846 5.0362846) with tilt (-6.0158644e-15 -2.9698455e-15 -2.4839784e-15) triclinic box = (-4.3034657e-07 -4.3034656e-07 -4.3034657e-07) to (5.0362846 5.0362846 5.0362846) with tilt (-6.0158644e-15 -2.9705896e-15 -2.4839784e-15) triclinic box = (-4.3034657e-07 -4.3034656e-07 -4.3034657e-07) to (5.0362846 5.0362846 5.0362846) with tilt (-6.0158644e-15 -2.9705896e-15 -2.4846008e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18444762 estimated absolute RMS force accuracy = 1.770474e-05 estimated relative force accuracy = 1.2295261e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017676527 -13.288854 3863507.6 3863507.6 3863507.6 0.010045146 0.0068914475 -0.063230313 -13.288854 3863507.6 3863507.6 3863507.6 0.010045146 0.0068914475 -0.063230313 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70056 ave 70056 max 70056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70056 Ave neighs/atom = 3502.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3045437e-07 -4.3034656e-07 -4.3034657e-07) to (5.0375462 5.0362846 5.0362846) with tilt (-6.0158644e-15 -2.9705896e-15 -2.4846008e-15) triclinic box = (-4.3045437e-07 -4.3045437e-07 -4.3034657e-07) to (5.0375462 5.0375462 5.0362846) with tilt (-6.0158644e-15 -2.9705896e-15 -2.4846008e-15) triclinic box = (-4.3045437e-07 -4.3045437e-07 -4.3045437e-07) to (5.0375462 5.0375462 5.0375462) with tilt (-6.0158644e-15 -2.9705896e-15 -2.4846008e-15) triclinic box = (-4.3045437e-07 -4.3045437e-07 -4.3045437e-07) to (5.0375462 5.0375462 5.0375462) with tilt (-6.0173714e-15 -2.9705896e-15 -2.4846008e-15) triclinic box = (-4.3045437e-07 -4.3045437e-07 -4.3045437e-07) to (5.0375462 5.0375462 5.0375462) with tilt (-6.0173714e-15 -2.9713337e-15 -2.4846008e-15) triclinic box = (-4.3045437e-07 -4.3045437e-07 -4.3045437e-07) to (5.0375462 5.0375462 5.0375462) with tilt (-6.0173714e-15 -2.9713337e-15 -2.4852232e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18444507 estimated absolute RMS force accuracy = 1.7702489e-05 estimated relative force accuracy = 1.2293698e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017509822 -13.287924 3856487.6 3856487.4 3856487.4 -0.012048397 -0.032567233 0.016771683 -13.287924 3856487.6 3856487.4 3856487.4 -0.012048397 -0.032567233 0.016771683 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69960 ave 69960 max 69960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69960 Ave neighs/atom = 3498 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3056217e-07 -4.3045437e-07 -4.3045437e-07) to (5.0388078 5.0375462 5.0375462) with tilt (-6.0173714e-15 -2.9713337e-15 -2.4852232e-15) triclinic box = (-4.3056217e-07 -4.3056217e-07 -4.3045437e-07) to (5.0388078 5.0388078 5.0375462) with tilt (-6.0173714e-15 -2.9713337e-15 -2.4852232e-15) triclinic box = (-4.3056217e-07 -4.3056217e-07 -4.3056217e-07) to (5.0388078 5.0388078 5.0388078) with tilt (-6.0173714e-15 -2.9713337e-15 -2.4852232e-15) triclinic box = (-4.3056217e-07 -4.3056217e-07 -4.3056217e-07) to (5.0388078 5.0388078 5.0388078) with tilt (-6.0188784e-15 -2.9713337e-15 -2.4852232e-15) triclinic box = (-4.3056217e-07 -4.3056217e-07 -4.3056217e-07) to (5.0388078 5.0388078 5.0388078) with tilt (-6.0188784e-15 -2.9720779e-15 -2.4852232e-15) triclinic box = (-4.3056217e-07 -4.3056217e-07 -4.3056217e-07) to (5.0388078 5.0388078 5.0388078) with tilt (-6.0188784e-15 -2.9720779e-15 -2.4858455e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18444252 estimated absolute RMS force accuracy = 1.770024e-05 estimated relative force accuracy = 1.2292136e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017407685 -13.286965 3849484.8 3849484.7 3849484.8 -0.014378822 -0.035265734 -0.0059747035 -13.286965 3849484.8 3849484.7 3849484.8 -0.014378822 -0.035265734 -0.0059747035 Loop time of 5.81e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69960 ave 69960 max 69960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69960 Ave neighs/atom = 3498 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3066998e-07 -4.3056217e-07 -4.3056217e-07) to (5.0400693 5.0388078 5.0388078) with tilt (-6.0188784e-15 -2.9720779e-15 -2.4858455e-15) triclinic box = (-4.3066998e-07 -4.3066997e-07 -4.3056217e-07) to (5.0400693 5.0400693 5.0388078) with tilt (-6.0188784e-15 -2.9720779e-15 -2.4858455e-15) triclinic box = (-4.3066998e-07 -4.3066997e-07 -4.3066997e-07) to (5.0400693 5.0400693 5.0400693) with tilt (-6.0188784e-15 -2.9720779e-15 -2.4858455e-15) triclinic box = (-4.3066998e-07 -4.3066997e-07 -4.3066997e-07) to (5.0400693 5.0400693 5.0400693) with tilt (-6.0203854e-15 -2.9720779e-15 -2.4858455e-15) triclinic box = (-4.3066998e-07 -4.3066997e-07 -4.3066997e-07) to (5.0400693 5.0400693 5.0400693) with tilt (-6.0203854e-15 -2.972822e-15 -2.4858455e-15) triclinic box = (-4.3066998e-07 -4.3066997e-07 -4.3066997e-07) to (5.0400693 5.0400693 5.0400693) with tilt (-6.0203854e-15 -2.972822e-15 -2.4864679e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18443998 estimated absolute RMS force accuracy = 1.7697993e-05 estimated relative force accuracy = 1.2290576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017248183 -13.286008 3842495.9 3842495.9 3842495.8 -0.011927534 -0.047935629 -0.019225004 -13.286008 3842495.9 3842495.9 3842495.8 -0.011927534 -0.047935629 -0.019225004 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69912 ave 69912 max 69912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69912 Ave neighs/atom = 3495.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3077778e-07 -4.3066997e-07 -4.3066997e-07) to (5.0413309 5.0400693 5.0400693) with tilt (-6.0203854e-15 -2.972822e-15 -2.4864679e-15) triclinic box = (-4.3077778e-07 -4.3077777e-07 -4.3066997e-07) to (5.0413309 5.0413309 5.0400693) with tilt (-6.0203854e-15 -2.972822e-15 -2.4864679e-15) triclinic box = (-4.3077778e-07 -4.3077777e-07 -4.3077778e-07) to (5.0413309 5.0413309 5.0413309) with tilt (-6.0203854e-15 -2.972822e-15 -2.4864679e-15) triclinic box = (-4.3077778e-07 -4.3077777e-07 -4.3077778e-07) to (5.0413309 5.0413309 5.0413309) with tilt (-6.0218924e-15 -2.972822e-15 -2.4864679e-15) triclinic box = (-4.3077778e-07 -4.3077777e-07 -4.3077778e-07) to (5.0413309 5.0413309 5.0413309) with tilt (-6.0218924e-15 -2.9735661e-15 -2.4864679e-15) triclinic box = (-4.3077778e-07 -4.3077777e-07 -4.3077778e-07) to (5.0413309 5.0413309 5.0413309) with tilt (-6.0218924e-15 -2.9735661e-15 -2.4870903e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18443744 estimated absolute RMS force accuracy = 1.7695748e-05 estimated relative force accuracy = 1.2289017e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017123712 -13.285066 3835518.3 3835518.2 3835518.3 -0.064814366 -0.016602124 -0.041650571 -13.285066 3835518.3 3835518.2 3835518.3 -0.064814366 -0.016602124 -0.041650571 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69912 ave 69912 max 69912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69912 Ave neighs/atom = 3495.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3088558e-07 -4.3077777e-07 -4.3077778e-07) to (5.0425925 5.0413309 5.0413309) with tilt (-6.0218924e-15 -2.9735661e-15 -2.4870903e-15) triclinic box = (-4.3088558e-07 -4.3088558e-07 -4.3077778e-07) to (5.0425925 5.0425925 5.0413309) with tilt (-6.0218924e-15 -2.9735661e-15 -2.4870903e-15) triclinic box = (-4.3088558e-07 -4.3088558e-07 -4.3088558e-07) to (5.0425925 5.0425925 5.0425925) with tilt (-6.0218924e-15 -2.9735661e-15 -2.4870903e-15) triclinic box = (-4.3088558e-07 -4.3088558e-07 -4.3088558e-07) to (5.0425925 5.0425925 5.0425925) with tilt (-6.0233993e-15 -2.9735661e-15 -2.4870903e-15) triclinic box = (-4.3088558e-07 -4.3088558e-07 -4.3088558e-07) to (5.0425925 5.0425925 5.0425925) with tilt (-6.0233993e-15 -2.9743103e-15 -2.4870903e-15) triclinic box = (-4.3088558e-07 -4.3088558e-07 -4.3088558e-07) to (5.0425925 5.0425925 5.0425925) with tilt (-6.0233993e-15 -2.9743103e-15 -2.4877127e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18443489 estimated absolute RMS force accuracy = 1.7693505e-05 estimated relative force accuracy = 1.2287459e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0016974656 -13.284117 3828555.8 3828555.7 3828555.7 0.013367901 -0.013152098 0.032650427 -13.284117 3828555.8 3828555.7 3828555.7 0.013367901 -0.013152098 0.032650427 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69912 ave 69912 max 69912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69912 Ave neighs/atom = 3495.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3099338e-07 -4.3088558e-07 -4.3088558e-07) to (5.0438541 5.0425925 5.0425925) with tilt (-6.0233993e-15 -2.9743103e-15 -2.4877127e-15) triclinic box = (-4.3099338e-07 -4.3099338e-07 -4.3088558e-07) to (5.0438541 5.0438541 5.0425925) with tilt (-6.0233993e-15 -2.9743103e-15 -2.4877127e-15) triclinic box = (-4.3099338e-07 -4.3099338e-07 -4.3099338e-07) to (5.0438541 5.0438541 5.0438541) with tilt (-6.0233993e-15 -2.9743103e-15 -2.4877127e-15) triclinic box = (-4.3099338e-07 -4.3099338e-07 -4.3099338e-07) to (5.0438541 5.0438541 5.0438541) with tilt (-6.0249063e-15 -2.9743103e-15 -2.4877127e-15) triclinic box = (-4.3099338e-07 -4.3099338e-07 -4.3099338e-07) to (5.0438541 5.0438541 5.0438541) with tilt (-6.0249063e-15 -2.9750544e-15 -2.4877127e-15) triclinic box = (-4.3099338e-07 -4.3099338e-07 -4.3099338e-07) to (5.0438541 5.0438541 5.0438541) with tilt (-6.0249063e-15 -2.9750544e-15 -2.4883351e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18443235 estimated absolute RMS force accuracy = 1.7691263e-05 estimated relative force accuracy = 1.2285902e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0016834118 -13.283151 3821609 3821608.9 3821608.9 -0.0046552356 0.021171527 -0.036314833 -13.283151 3821609 3821608.9 3821608.9 -0.0046552356 0.021171527 -0.036314833 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69912 ave 69912 max 69912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69912 Ave neighs/atom = 3495.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3110118e-07 -4.3099338e-07 -4.3099338e-07) to (5.0451157 5.0438541 5.0438541) with tilt (-6.0249063e-15 -2.9750544e-15 -2.4883351e-15) triclinic box = (-4.3110118e-07 -4.3110118e-07 -4.3099338e-07) to (5.0451157 5.0451157 5.0438541) with tilt (-6.0249063e-15 -2.9750544e-15 -2.4883351e-15) triclinic box = (-4.3110118e-07 -4.3110118e-07 -4.3110118e-07) to (5.0451157 5.0451157 5.0451157) with tilt (-6.0249063e-15 -2.9750544e-15 -2.4883351e-15) triclinic box = (-4.3110118e-07 -4.3110118e-07 -4.3110118e-07) to (5.0451157 5.0451157 5.0451157) with tilt (-6.0264133e-15 -2.9750544e-15 -2.4883351e-15) triclinic box = (-4.3110118e-07 -4.3110118e-07 -4.3110118e-07) to (5.0451157 5.0451157 5.0451157) with tilt (-6.0264133e-15 -2.9757985e-15 -2.4883351e-15) triclinic box = (-4.3110118e-07 -4.3110118e-07 -4.3110118e-07) to (5.0451157 5.0451157 5.0451157) with tilt (-6.0264133e-15 -2.9757985e-15 -2.4889575e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442981 estimated absolute RMS force accuracy = 1.7689024e-05 estimated relative force accuracy = 1.2284347e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0016714599 -13.282188 3814672.9 3814672.9 3814673 0.0061529426 -0.070116729 -0.032831139 -13.282188 3814672.9 3814672.9 3814673 0.0061529426 -0.070116729 -0.032831139 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69816 ave 69816 max 69816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69816 Ave neighs/atom = 3490.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3120899e-07 -4.3110118e-07 -4.3110118e-07) to (5.0463773 5.0451157 5.0451157) with tilt (-6.0264133e-15 -2.9757985e-15 -2.4889575e-15) triclinic box = (-4.3120899e-07 -4.3120898e-07 -4.3110118e-07) to (5.0463773 5.0463773 5.0451157) with tilt (-6.0264133e-15 -2.9757985e-15 -2.4889575e-15) triclinic box = (-4.3120899e-07 -4.3120898e-07 -4.3120898e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0264133e-15 -2.9757985e-15 -2.4889575e-15) triclinic box = (-4.3120899e-07 -4.3120898e-07 -4.3120898e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0279203e-15 -2.9757985e-15 -2.4889575e-15) triclinic box = (-4.3120899e-07 -4.3120898e-07 -4.3120898e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0279203e-15 -2.9765427e-15 -2.4889575e-15) triclinic box = (-4.3120899e-07 -4.3120898e-07 -4.3120898e-07) to (5.0463773 5.0463773 5.0463773) with tilt (-6.0279203e-15 -2.9765427e-15 -2.4895799e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442726 estimated absolute RMS force accuracy = 1.7686787e-05 estimated relative force accuracy = 1.2282794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0016553619 -13.281234 3807748 3807748 3807748 -0.0044812197 0.033726424 0.019258916 -13.281234 3807748 3807748 3807748 -0.0044812197 0.033726424 0.019258916 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69528 ave 69528 max 69528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69528 Ave neighs/atom = 3476.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3131679e-07 -4.3120898e-07 -4.3120898e-07) to (5.0476389 5.0463773 5.0463773) with tilt (-6.0279203e-15 -2.9765427e-15 -2.4895799e-15) triclinic box = (-4.3131679e-07 -4.3131678e-07 -4.3120898e-07) to (5.0476389 5.0476389 5.0463773) with tilt (-6.0279203e-15 -2.9765427e-15 -2.4895799e-15) triclinic box = (-4.3131679e-07 -4.3131678e-07 -4.3131679e-07) to (5.0476389 5.0476389 5.0476389) with tilt (-6.0279203e-15 -2.9765427e-15 -2.4895799e-15) triclinic box = (-4.3131679e-07 -4.3131678e-07 -4.3131679e-07) to (5.0476389 5.0476389 5.0476389) with tilt (-6.0294273e-15 -2.9765427e-15 -2.4895799e-15) triclinic box = (-4.3131679e-07 -4.3131678e-07 -4.3131679e-07) to (5.0476389 5.0476389 5.0476389) with tilt (-6.0294273e-15 -2.9772868e-15 -2.4895799e-15) triclinic box = (-4.3131679e-07 -4.3131678e-07 -4.3131679e-07) to (5.0476389 5.0476389 5.0476389) with tilt (-6.0294273e-15 -2.9772868e-15 -2.4902023e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442472 estimated absolute RMS force accuracy = 1.7684552e-05 estimated relative force accuracy = 1.2281241e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0016422922 -13.280262 3800843.6 3800843.5 3800843.6 -0.025209223 0.0034106272 -0.038845662 -13.280262 3800843.6 3800843.5 3800843.6 -0.025209223 0.0034106272 -0.038845662 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69096 ave 69096 max 69096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69096 Ave neighs/atom = 3454.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3142459e-07 -4.3131678e-07 -4.3131679e-07) to (5.0489005 5.0476389 5.0476389) with tilt (-6.0294273e-15 -2.9772868e-15 -2.4902023e-15) triclinic box = (-4.3142459e-07 -4.3142459e-07 -4.3131679e-07) to (5.0489005 5.0489005 5.0476389) with tilt (-6.0294273e-15 -2.9772868e-15 -2.4902023e-15) triclinic box = (-4.3142459e-07 -4.3142459e-07 -4.3142459e-07) to (5.0489005 5.0489005 5.0489005) with tilt (-6.0294273e-15 -2.9772868e-15 -2.4902023e-15) triclinic box = (-4.3142459e-07 -4.3142459e-07 -4.3142459e-07) to (5.0489005 5.0489005 5.0489005) with tilt (-6.0309343e-15 -2.9772868e-15 -2.4902023e-15) triclinic box = (-4.3142459e-07 -4.3142459e-07 -4.3142459e-07) to (5.0489005 5.0489005 5.0489005) with tilt (-6.0309343e-15 -2.978031e-15 -2.4902023e-15) triclinic box = (-4.3142459e-07 -4.3142459e-07 -4.3142459e-07) to (5.0489005 5.0489005 5.0489005) with tilt (-6.0309343e-15 -2.978031e-15 -2.4908247e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442218 estimated absolute RMS force accuracy = 1.7682318e-05 estimated relative force accuracy = 1.227969e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0016280105 -13.279283 3793953.5 3793953.5 3793953.5 0.016417651 -0.032717902 -0.01208698 -13.279283 3793953.5 3793953.5 3793953.5 0.016417651 -0.032717902 -0.01208698 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69096 ave 69096 max 69096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69096 Ave neighs/atom = 3454.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3153239e-07 -4.3142459e-07 -4.3142459e-07) to (5.0501621 5.0489005 5.0489005) with tilt (-6.0309343e-15 -2.978031e-15 -2.4908247e-15) triclinic box = (-4.3153239e-07 -4.3153239e-07 -4.3142459e-07) to (5.0501621 5.0501621 5.0489005) with tilt (-6.0309343e-15 -2.978031e-15 -2.4908247e-15) triclinic box = (-4.3153239e-07 -4.3153239e-07 -4.3153239e-07) to (5.0501621 5.0501621 5.0501621) with tilt (-6.0309343e-15 -2.978031e-15 -2.4908247e-15) triclinic box = (-4.3153239e-07 -4.3153239e-07 -4.3153239e-07) to (5.0501621 5.0501621 5.0501621) with tilt (-6.0324412e-15 -2.978031e-15 -2.4908247e-15) triclinic box = (-4.3153239e-07 -4.3153239e-07 -4.3153239e-07) to (5.0501621 5.0501621 5.0501621) with tilt (-6.0324412e-15 -2.9787751e-15 -2.4908247e-15) triclinic box = (-4.3153239e-07 -4.3153239e-07 -4.3153239e-07) to (5.0501621 5.0501621 5.0501621) with tilt (-6.0324412e-15 -2.9787751e-15 -2.4914471e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18441964 estimated absolute RMS force accuracy = 1.7680087e-05 estimated relative force accuracy = 1.2278141e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.001615449 -13.278322 3787071.6 3787071.6 3787071.5 0.062427062 0.0094703535 0.095721619 -13.278322 3787071.6 3787071.6 3787071.5 0.062427062 0.0094703535 0.095721619 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69000 ave 69000 max 69000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69000 Ave neighs/atom = 3450 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.316402e-07 -4.3153239e-07 -4.3153239e-07) to (5.0514237 5.0501621 5.0501621) with tilt (-6.0324412e-15 -2.9787751e-15 -2.4914471e-15) triclinic box = (-4.316402e-07 -4.3164019e-07 -4.3153239e-07) to (5.0514237 5.0514237 5.0501621) with tilt (-6.0324412e-15 -2.9787751e-15 -2.4914471e-15) triclinic box = (-4.316402e-07 -4.3164019e-07 -4.3164019e-07) to (5.0514237 5.0514237 5.0514237) with tilt (-6.0324412e-15 -2.9787751e-15 -2.4914471e-15) triclinic box = (-4.316402e-07 -4.3164019e-07 -4.3164019e-07) to (5.0514237 5.0514237 5.0514237) with tilt (-6.0339482e-15 -2.9787751e-15 -2.4914471e-15) triclinic box = (-4.316402e-07 -4.3164019e-07 -4.3164019e-07) to (5.0514237 5.0514237 5.0514237) with tilt (-6.0339482e-15 -2.9795192e-15 -2.4914471e-15) triclinic box = (-4.316402e-07 -4.3164019e-07 -4.3164019e-07) to (5.0514237 5.0514237 5.0514237) with tilt (-6.0339482e-15 -2.9795192e-15 -2.4920695e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1844171 estimated absolute RMS force accuracy = 1.7677858e-05 estimated relative force accuracy = 1.2276593e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0015993805 -13.277345 3780208.2 3780208.2 3780208.2 0.054140476 -0.0044233034 0.031865883 -13.277345 3780208.2 3780208.2 3780208.2 0.054140476 -0.0044233034 0.031865883 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68904 ave 68904 max 68904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68904 Ave neighs/atom = 3445.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.31748e-07 -4.3164019e-07 -4.3164019e-07) to (5.0526853 5.0514237 5.0514237) with tilt (-6.0339482e-15 -2.9795192e-15 -2.4920695e-15) triclinic box = (-4.31748e-07 -4.3174799e-07 -4.3164019e-07) to (5.0526853 5.0526853 5.0514237) with tilt (-6.0339482e-15 -2.9795192e-15 -2.4920695e-15) triclinic box = (-4.31748e-07 -4.3174799e-07 -4.31748e-07) to (5.0526853 5.0526853 5.0526853) with tilt (-6.0339482e-15 -2.9795192e-15 -2.4920695e-15) triclinic box = (-4.31748e-07 -4.3174799e-07 -4.31748e-07) to (5.0526853 5.0526853 5.0526853) with tilt (-6.0354552e-15 -2.9795192e-15 -2.4920695e-15) triclinic box = (-4.31748e-07 -4.3174799e-07 -4.31748e-07) to (5.0526853 5.0526853 5.0526853) with tilt (-6.0354552e-15 -2.9802634e-15 -2.4920695e-15) triclinic box = (-4.31748e-07 -4.3174799e-07 -4.31748e-07) to (5.0526853 5.0526853 5.0526853) with tilt (-6.0354552e-15 -2.9802634e-15 -2.4926919e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18441456 estimated absolute RMS force accuracy = 1.767563e-05 estimated relative force accuracy = 1.2275046e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0015866041 -13.276363 3773354.5 3773354.4 3773354.5 0.015004959 0.025642886 -0.07336326 -13.276363 3773354.5 3773354.4 3773354.5 0.015004959 0.025642886 -0.07336326 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68712 ave 68712 max 68712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68712 Ave neighs/atom = 3435.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.318558e-07 -4.3174799e-07 -4.31748e-07) to (5.0539469 5.0526853 5.0526853) with tilt (-6.0354552e-15 -2.9802634e-15 -2.4926919e-15) triclinic box = (-4.318558e-07 -4.318558e-07 -4.31748e-07) to (5.0539469 5.0539469 5.0526853) with tilt (-6.0354552e-15 -2.9802634e-15 -2.4926919e-15) triclinic box = (-4.318558e-07 -4.318558e-07 -4.318558e-07) to (5.0539469 5.0539469 5.0539469) with tilt (-6.0354552e-15 -2.9802634e-15 -2.4926919e-15) triclinic box = (-4.318558e-07 -4.318558e-07 -4.318558e-07) to (5.0539469 5.0539469 5.0539469) with tilt (-6.0369622e-15 -2.9802634e-15 -2.4926919e-15) triclinic box = (-4.318558e-07 -4.318558e-07 -4.318558e-07) to (5.0539469 5.0539469 5.0539469) with tilt (-6.0369622e-15 -2.9810075e-15 -2.4926919e-15) triclinic box = (-4.318558e-07 -4.318558e-07 -4.318558e-07) to (5.0539469 5.0539469 5.0539469) with tilt (-6.0369622e-15 -2.9810075e-15 -2.4933143e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18441202 estimated absolute RMS force accuracy = 1.7673405e-05 estimated relative force accuracy = 1.22735e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0015732924 -13.275379 3766516 3766515.9 3766516 -0.053932879 0.049483202 -0.050760112 -13.275379 3766516 3766515.9 3766516 -0.053932879 0.049483202 -0.050760112 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.319636e-07 -4.318558e-07 -4.318558e-07) to (5.0552085 5.0539469 5.0539469) with tilt (-6.0369622e-15 -2.9810075e-15 -2.4933143e-15) triclinic box = (-4.319636e-07 -4.319636e-07 -4.318558e-07) to (5.0552085 5.0552085 5.0539469) with tilt (-6.0369622e-15 -2.9810075e-15 -2.4933143e-15) triclinic box = (-4.319636e-07 -4.319636e-07 -4.319636e-07) to (5.0552085 5.0552085 5.0552085) with tilt (-6.0369622e-15 -2.9810075e-15 -2.4933143e-15) triclinic box = (-4.319636e-07 -4.319636e-07 -4.319636e-07) to (5.0552085 5.0552085 5.0552085) with tilt (-6.0384692e-15 -2.9810075e-15 -2.4933143e-15) triclinic box = (-4.319636e-07 -4.319636e-07 -4.319636e-07) to (5.0552085 5.0552085 5.0552085) with tilt (-6.0384692e-15 -2.9817516e-15 -2.4933143e-15) triclinic box = (-4.319636e-07 -4.319636e-07 -4.319636e-07) to (5.0552085 5.0552085 5.0552085) with tilt (-6.0384692e-15 -2.9817516e-15 -2.4939367e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440949 estimated absolute RMS force accuracy = 1.7671181e-05 estimated relative force accuracy = 1.2271956e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.001558034 -13.274397 3759691.8 3759691.8 3759691.7 -0.031922903 -0.05822107 0.0041963324 -13.274397 3759691.8 3759691.8 3759691.7 -0.031922903 -0.05822107 0.0041963324 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3207141e-07 -4.319636e-07 -4.319636e-07) to (5.0564701 5.0552085 5.0552085) with tilt (-6.0384692e-15 -2.9817516e-15 -2.4939367e-15) triclinic box = (-4.3207141e-07 -4.320714e-07 -4.319636e-07) to (5.0564701 5.0564701 5.0552085) with tilt (-6.0384692e-15 -2.9817516e-15 -2.4939367e-15) triclinic box = (-4.3207141e-07 -4.320714e-07 -4.320714e-07) to (5.0564701 5.0564701 5.0564701) with tilt (-6.0384692e-15 -2.9817516e-15 -2.4939367e-15) triclinic box = (-4.3207141e-07 -4.320714e-07 -4.320714e-07) to (5.0564701 5.0564701 5.0564701) with tilt (-6.0399761e-15 -2.9817516e-15 -2.4939367e-15) triclinic box = (-4.3207141e-07 -4.320714e-07 -4.320714e-07) to (5.0564701 5.0564701 5.0564701) with tilt (-6.0399761e-15 -2.9824958e-15 -2.4939367e-15) triclinic box = (-4.3207141e-07 -4.320714e-07 -4.320714e-07) to (5.0564701 5.0564701 5.0564701) with tilt (-6.0399761e-15 -2.9824958e-15 -2.4945591e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440695 estimated absolute RMS force accuracy = 1.7668959e-05 estimated relative force accuracy = 1.2270413e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0015433839 -13.273409 3752879.8 3752879.8 3752879.8 -0.073033475 -0.00050145672 4.1660792e-05 -13.273409 3752879.8 3752879.8 3752879.8 -0.073033475 -0.00050145672 4.1660792e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3217921e-07 -4.320714e-07 -4.320714e-07) to (5.0577317 5.0564701 5.0564701) with tilt (-6.0399761e-15 -2.9824958e-15 -2.4945591e-15) triclinic box = (-4.3217921e-07 -4.321792e-07 -4.320714e-07) to (5.0577317 5.0577317 5.0564701) with tilt (-6.0399761e-15 -2.9824958e-15 -2.4945591e-15) triclinic box = (-4.3217921e-07 -4.321792e-07 -4.3217921e-07) to (5.0577317 5.0577317 5.0577317) with tilt (-6.0399761e-15 -2.9824958e-15 -2.4945591e-15) triclinic box = (-4.3217921e-07 -4.321792e-07 -4.3217921e-07) to (5.0577317 5.0577317 5.0577317) with tilt (-6.0414831e-15 -2.9824958e-15 -2.4945591e-15) triclinic box = (-4.3217921e-07 -4.321792e-07 -4.3217921e-07) to (5.0577317 5.0577317 5.0577317) with tilt (-6.0414831e-15 -2.9832399e-15 -2.4945591e-15) triclinic box = (-4.3217921e-07 -4.321792e-07 -4.3217921e-07) to (5.0577317 5.0577317 5.0577317) with tilt (-6.0414831e-15 -2.9832399e-15 -2.4951815e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440441 estimated absolute RMS force accuracy = 1.766674e-05 estimated relative force accuracy = 1.2268872e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0015325806 -13.272411 3746082.8 3746082.8 3746082.8 -0.046079879 0.0075230429 0.053637172 -13.272411 3746082.8 3746082.8 3746082.8 -0.046079879 0.0075230429 0.053637172 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3228701e-07 -4.321792e-07 -4.3217921e-07) to (5.0589933 5.0577317 5.0577317) with tilt (-6.0414831e-15 -2.9832399e-15 -2.4951815e-15) triclinic box = (-4.3228701e-07 -4.3228701e-07 -4.3217921e-07) to (5.0589933 5.0589933 5.0577317) with tilt (-6.0414831e-15 -2.9832399e-15 -2.4951815e-15) triclinic box = (-4.3228701e-07 -4.3228701e-07 -4.3228701e-07) to (5.0589933 5.0589933 5.0589933) with tilt (-6.0414831e-15 -2.9832399e-15 -2.4951815e-15) triclinic box = (-4.3228701e-07 -4.3228701e-07 -4.3228701e-07) to (5.0589933 5.0589933 5.0589933) with tilt (-6.0429901e-15 -2.9832399e-15 -2.4951815e-15) triclinic box = (-4.3228701e-07 -4.3228701e-07 -4.3228701e-07) to (5.0589933 5.0589933 5.0589933) with tilt (-6.0429901e-15 -2.983984e-15 -2.4951815e-15) triclinic box = (-4.3228701e-07 -4.3228701e-07 -4.3228701e-07) to (5.0589933 5.0589933 5.0589933) with tilt (-6.0429901e-15 -2.983984e-15 -2.4958039e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440188 estimated absolute RMS force accuracy = 1.7664522e-05 estimated relative force accuracy = 1.2267331e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0015218578 -13.271427 3739298.8 3739298.7 3739298.7 -0.0019621611 0.031687795 -0.00070411506 -13.271427 3739298.8 3739298.7 3739298.7 -0.0019621611 0.031687795 -0.00070411506 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3239481e-07 -4.3228701e-07 -4.3228701e-07) to (5.0602549 5.0589933 5.0589933) with tilt (-6.0429901e-15 -2.983984e-15 -2.4958039e-15) triclinic box = (-4.3239481e-07 -4.3239481e-07 -4.3228701e-07) to (5.0602549 5.0602549 5.0589933) with tilt (-6.0429901e-15 -2.983984e-15 -2.4958039e-15) triclinic box = (-4.3239481e-07 -4.3239481e-07 -4.3239481e-07) to (5.0602549 5.0602549 5.0602549) with tilt (-6.0429901e-15 -2.983984e-15 -2.4958039e-15) triclinic box = (-4.3239481e-07 -4.3239481e-07 -4.3239481e-07) to (5.0602549 5.0602549 5.0602549) with tilt (-6.0444971e-15 -2.983984e-15 -2.4958039e-15) triclinic box = (-4.3239481e-07 -4.3239481e-07 -4.3239481e-07) to (5.0602549 5.0602549 5.0602549) with tilt (-6.0444971e-15 -2.9847282e-15 -2.4958039e-15) triclinic box = (-4.3239481e-07 -4.3239481e-07 -4.3239481e-07) to (5.0602549 5.0602549 5.0602549) with tilt (-6.0444971e-15 -2.9847282e-15 -2.4964263e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439934 estimated absolute RMS force accuracy = 1.7662306e-05 estimated relative force accuracy = 1.2265793e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0015652256 -13.27042 3732528.9 3732529 3732528.9 0.0096327421 -0.0071491186 -0.020006227 -13.27042 3732528.9 3732529 3732528.9 0.0096327421 -0.0071491186 -0.020006227 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3250261e-07 -4.3239481e-07 -4.3239481e-07) to (5.0615165 5.0602549 5.0602549) with tilt (-6.0444971e-15 -2.9847282e-15 -2.4964263e-15) triclinic box = (-4.3250261e-07 -4.3250261e-07 -4.3239481e-07) to (5.0615165 5.0615165 5.0602549) with tilt (-6.0444971e-15 -2.9847282e-15 -2.4964263e-15) triclinic box = (-4.3250261e-07 -4.3250261e-07 -4.3250261e-07) to (5.0615165 5.0615165 5.0615165) with tilt (-6.0444971e-15 -2.9847282e-15 -2.4964263e-15) triclinic box = (-4.3250261e-07 -4.3250261e-07 -4.3250261e-07) to (5.0615165 5.0615165 5.0615165) with tilt (-6.0460041e-15 -2.9847282e-15 -2.4964263e-15) triclinic box = (-4.3250261e-07 -4.3250261e-07 -4.3250261e-07) to (5.0615165 5.0615165 5.0615165) with tilt (-6.0460041e-15 -2.9854723e-15 -2.4964263e-15) triclinic box = (-4.3250261e-07 -4.3250261e-07 -4.3250261e-07) to (5.0615165 5.0615165 5.0615165) with tilt (-6.0460041e-15 -2.9854723e-15 -2.4970487e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439681 estimated absolute RMS force accuracy = 1.7660092e-05 estimated relative force accuracy = 1.2264255e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0016025855 -13.269422 3725770.1 3725770.1 3725770 -0.025112281 -0.040563246 -0.027377585 -13.269422 3725770.1 3725770.1 3725770 -0.025112281 -0.040563246 -0.027377585 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3261042e-07 -4.3250261e-07 -4.3250261e-07) to (5.062778 5.0615165 5.0615165) with tilt (-6.0460041e-15 -2.9854723e-15 -2.4970487e-15) triclinic box = (-4.3261042e-07 -4.3261041e-07 -4.3250261e-07) to (5.062778 5.062778 5.0615165) with tilt (-6.0460041e-15 -2.9854723e-15 -2.4970487e-15) triclinic box = (-4.3261042e-07 -4.3261041e-07 -4.3261041e-07) to (5.062778 5.062778 5.062778) with tilt (-6.0460041e-15 -2.9854723e-15 -2.4970487e-15) triclinic box = (-4.3261042e-07 -4.3261041e-07 -4.3261041e-07) to (5.062778 5.062778 5.062778) with tilt (-6.047511e-15 -2.9854723e-15 -2.4970487e-15) triclinic box = (-4.3261042e-07 -4.3261041e-07 -4.3261041e-07) to (5.062778 5.062778 5.062778) with tilt (-6.047511e-15 -2.9862164e-15 -2.4970487e-15) triclinic box = (-4.3261042e-07 -4.3261041e-07 -4.3261041e-07) to (5.062778 5.062778 5.062778) with tilt (-6.047511e-15 -2.9862164e-15 -2.4976711e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439427 estimated absolute RMS force accuracy = 1.765788e-05 estimated relative force accuracy = 1.2262719e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.001640653 -13.268414 3719026.3 3719026.3 3719026.3 -0.026243837 0.0058975315 0.010076673 -13.268414 3719026.3 3719026.3 3719026.3 -0.026243837 0.0058975315 0.010076673 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3271822e-07 -4.3261041e-07 -4.3261041e-07) to (5.0640396 5.062778 5.062778) with tilt (-6.047511e-15 -2.9862164e-15 -2.4976711e-15) triclinic box = (-4.3271822e-07 -4.3271821e-07 -4.3261041e-07) to (5.0640396 5.0640396 5.062778) with tilt (-6.047511e-15 -2.9862164e-15 -2.4976711e-15) triclinic box = (-4.3271822e-07 -4.3271821e-07 -4.3271822e-07) to (5.0640396 5.0640396 5.0640396) with tilt (-6.047511e-15 -2.9862164e-15 -2.4976711e-15) triclinic box = (-4.3271822e-07 -4.3271821e-07 -4.3271822e-07) to (5.0640396 5.0640396 5.0640396) with tilt (-6.049018e-15 -2.9862164e-15 -2.4976711e-15) triclinic box = (-4.3271822e-07 -4.3271821e-07 -4.3271822e-07) to (5.0640396 5.0640396 5.0640396) with tilt (-6.049018e-15 -2.9869606e-15 -2.4976711e-15) triclinic box = (-4.3271822e-07 -4.3271821e-07 -4.3271822e-07) to (5.0640396 5.0640396 5.0640396) with tilt (-6.049018e-15 -2.9869606e-15 -2.4982934e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439174 estimated absolute RMS force accuracy = 1.765567e-05 estimated relative force accuracy = 1.2261184e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0016813897 -13.267411 3712295.4 3712295.5 3712295.4 0.0011573767 0.015214607 0.00013021236 -13.267411 3712295.4 3712295.5 3712295.4 0.0011573767 0.015214607 0.00013021236 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3282602e-07 -4.3271821e-07 -4.3271822e-07) to (5.0653012 5.0640396 5.0640396) with tilt (-6.049018e-15 -2.9869606e-15 -2.4982934e-15) triclinic box = (-4.3282602e-07 -4.3282602e-07 -4.3271822e-07) to (5.0653012 5.0653012 5.0640396) with tilt (-6.049018e-15 -2.9869606e-15 -2.4982934e-15) triclinic box = (-4.3282602e-07 -4.3282602e-07 -4.3282602e-07) to (5.0653012 5.0653012 5.0653012) with tilt (-6.049018e-15 -2.9869606e-15 -2.4982934e-15) triclinic box = (-4.3282602e-07 -4.3282602e-07 -4.3282602e-07) to (5.0653012 5.0653012 5.0653012) with tilt (-6.050525e-15 -2.9869606e-15 -2.4982934e-15) triclinic box = (-4.3282602e-07 -4.3282602e-07 -4.3282602e-07) to (5.0653012 5.0653012 5.0653012) with tilt (-6.050525e-15 -2.9877047e-15 -2.4982934e-15) triclinic box = (-4.3282602e-07 -4.3282602e-07 -4.3282602e-07) to (5.0653012 5.0653012 5.0653012) with tilt (-6.050525e-15 -2.9877047e-15 -2.4989158e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438921 estimated absolute RMS force accuracy = 1.7653462e-05 estimated relative force accuracy = 1.2259651e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017185008 -13.26641 3705577.6 3705577.6 3705577.6 0.024887665 -0.064883537 0.052377796 -13.26641 3705577.6 3705577.6 3705577.6 0.024887665 -0.064883537 0.052377796 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3293382e-07 -4.3282602e-07 -4.3282602e-07) to (5.0665628 5.0653012 5.0653012) with tilt (-6.050525e-15 -2.9877047e-15 -2.4989158e-15) triclinic box = (-4.3293382e-07 -4.3293382e-07 -4.3282602e-07) to (5.0665628 5.0665628 5.0653012) with tilt (-6.050525e-15 -2.9877047e-15 -2.4989158e-15) triclinic box = (-4.3293382e-07 -4.3293382e-07 -4.3293382e-07) to (5.0665628 5.0665628 5.0665628) with tilt (-6.050525e-15 -2.9877047e-15 -2.4989158e-15) triclinic box = (-4.3293382e-07 -4.3293382e-07 -4.3293382e-07) to (5.0665628 5.0665628 5.0665628) with tilt (-6.052032e-15 -2.9877047e-15 -2.4989158e-15) triclinic box = (-4.3293382e-07 -4.3293382e-07 -4.3293382e-07) to (5.0665628 5.0665628 5.0665628) with tilt (-6.052032e-15 -2.9884489e-15 -2.4989158e-15) triclinic box = (-4.3293382e-07 -4.3293382e-07 -4.3293382e-07) to (5.0665628 5.0665628 5.0665628) with tilt (-6.052032e-15 -2.9884489e-15 -2.4995382e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438667 estimated absolute RMS force accuracy = 1.7651255e-05 estimated relative force accuracy = 1.2258119e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017561216 -13.265387 3698875 3698875 3698875 -0.043442481 0.01824637 -0.034012554 -13.265387 3698875 3698875 3698875 -0.043442481 0.01824637 -0.034012554 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3304163e-07 -4.3293382e-07 -4.3293382e-07) to (5.0678244 5.0665628 5.0665628) with tilt (-6.052032e-15 -2.9884489e-15 -2.4995382e-15) triclinic box = (-4.3304163e-07 -4.3304162e-07 -4.3293382e-07) to (5.0678244 5.0678244 5.0665628) with tilt (-6.052032e-15 -2.9884489e-15 -2.4995382e-15) triclinic box = (-4.3304163e-07 -4.3304162e-07 -4.3304162e-07) to (5.0678244 5.0678244 5.0678244) with tilt (-6.052032e-15 -2.9884489e-15 -2.4995382e-15) triclinic box = (-4.3304163e-07 -4.3304162e-07 -4.3304162e-07) to (5.0678244 5.0678244 5.0678244) with tilt (-6.053539e-15 -2.9884489e-15 -2.4995382e-15) triclinic box = (-4.3304163e-07 -4.3304162e-07 -4.3304162e-07) to (5.0678244 5.0678244 5.0678244) with tilt (-6.053539e-15 -2.989193e-15 -2.4995382e-15) triclinic box = (-4.3304163e-07 -4.3304162e-07 -4.3304162e-07) to (5.0678244 5.0678244 5.0678244) with tilt (-6.053539e-15 -2.989193e-15 -2.5001606e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438414 estimated absolute RMS force accuracy = 1.7649051e-05 estimated relative force accuracy = 1.2256588e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0017934037 -13.264379 3692182.5 3692182.6 3692182.6 -0.026638925 0.024374931 0.00027133832 -13.264379 3692182.5 3692182.6 3692182.6 -0.026638925 0.024374931 0.00027133832 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3314943e-07 -4.3304162e-07 -4.3304162e-07) to (5.069086 5.0678244 5.0678244) with tilt (-6.053539e-15 -2.989193e-15 -2.5001606e-15) triclinic box = (-4.3314943e-07 -4.3314942e-07 -4.3304162e-07) to (5.069086 5.069086 5.0678244) with tilt (-6.053539e-15 -2.989193e-15 -2.5001606e-15) triclinic box = (-4.3314943e-07 -4.3314942e-07 -4.3314943e-07) to (5.069086 5.069086 5.069086) with tilt (-6.053539e-15 -2.989193e-15 -2.5001606e-15) triclinic box = (-4.3314943e-07 -4.3314942e-07 -4.3314943e-07) to (5.069086 5.069086 5.069086) with tilt (-6.0550459e-15 -2.989193e-15 -2.5001606e-15) triclinic box = (-4.3314943e-07 -4.3314942e-07 -4.3314943e-07) to (5.069086 5.069086 5.069086) with tilt (-6.0550459e-15 -2.9899371e-15 -2.5001606e-15) triclinic box = (-4.3314943e-07 -4.3314942e-07 -4.3314943e-07) to (5.069086 5.069086 5.069086) with tilt (-6.0550459e-15 -2.9899371e-15 -2.500783e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438161 estimated absolute RMS force accuracy = 1.7646849e-05 estimated relative force accuracy = 1.2255058e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0018334915 -13.263356 3685507 3685507 3685507 0.010973557 0.0067413776 0.030646778 -13.263356 3685507 3685507 3685507 0.010973557 0.0067413776 0.030646778 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3325723e-07 -4.3314942e-07 -4.3314943e-07) to (5.0703476 5.069086 5.069086) with tilt (-6.0550459e-15 -2.9899371e-15 -2.500783e-15) triclinic box = (-4.3325723e-07 -4.3325723e-07 -4.3314943e-07) to (5.0703476 5.0703476 5.069086) with tilt (-6.0550459e-15 -2.9899371e-15 -2.500783e-15) triclinic box = (-4.3325723e-07 -4.3325723e-07 -4.3325723e-07) to (5.0703476 5.0703476 5.0703476) with tilt (-6.0550459e-15 -2.9899371e-15 -2.500783e-15) triclinic box = (-4.3325723e-07 -4.3325723e-07 -4.3325723e-07) to (5.0703476 5.0703476 5.0703476) with tilt (-6.0565529e-15 -2.9899371e-15 -2.500783e-15) triclinic box = (-4.3325723e-07 -4.3325723e-07 -4.3325723e-07) to (5.0703476 5.0703476 5.0703476) with tilt (-6.0565529e-15 -2.9906813e-15 -2.500783e-15) triclinic box = (-4.3325723e-07 -4.3325723e-07 -4.3325723e-07) to (5.0703476 5.0703476 5.0703476) with tilt (-6.0565529e-15 -2.9906813e-15 -2.5014054e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437908 estimated absolute RMS force accuracy = 1.7644648e-05 estimated relative force accuracy = 1.225353e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0018687457 -13.262346 3678840.7 3678840.8 3678840.7 0.0064440662 0.022884568 0.01612169 -13.262346 3678840.7 3678840.8 3678840.7 0.0064440662 0.022884568 0.01612169 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3336503e-07 -4.3325723e-07 -4.3325723e-07) to (5.0716092 5.0703476 5.0703476) with tilt (-6.0565529e-15 -2.9906813e-15 -2.5014054e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3325723e-07) to (5.0716092 5.0716092 5.0703476) with tilt (-6.0565529e-15 -2.9906813e-15 -2.5014054e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0565529e-15 -2.9906813e-15 -2.5014054e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9906813e-15 -2.5014054e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9914254e-15 -2.5014054e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9914254e-15 -2.5020278e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437655 estimated absolute RMS force accuracy = 1.764245e-05 estimated relative force accuracy = 1.2252003e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 371 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0.0019089646 -13.261317 3672190.4 3672190.4 3672190.4 0.016681746 0.0022151409 0.054281319 -13.261317 3672190.4 3672190.4 3672190.4 0.016681746 0.0022151409 0.054281319 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68232 ave 68232 max 68232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68232 Ave neighs/atom = 3411.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3672190.4143724055029 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9914254e-15 -2.5020278e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9914254e-15 -2.5020278e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9914254e-15 -2.5020278e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9914254e-15 -2.5020278e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9914254e-15 -2.5020278e-15) triclinic box = (-4.3336503e-07 -4.3336503e-07 -4.3336503e-07) to (5.0716092 5.0716092 5.0716092) with tilt (-6.0580599e-15 -2.9914254e-15 -2.5020278e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437655 estimated absolute RMS force accuracy = 1.764245e-05 estimated relative force accuracy = 1.2252003e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 371 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 371 0 -13.261317 3672190.4 3672190.4 3672190.4 0.016681744 0.0022151408 0.054281318 -13.261317 3672190.4 3672190.4 3672190.4 0.016681744 0.0022151408 0.054281318 374 0 -13.261319 3672189.8 3672189.7 3672189.8 0.0108624 0.020674027 0.017423941 -13.261319 3672189.8 3672189.7 3672189.8 0.0108624 0.020674027 0.017423941 Loop time of 0.11837 on 1 procs for 3 steps with 20 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.2613173054457 -13.2613192269023 -13.2613192269023 Force two-norm initial, final = 517.86062 517.86055 Force max component initial, final = 298.98697 298.98693 Final line search alpha, max atom move = 6.3793713e-13 1.9073486e-10 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10272 | 0.10272 | 0.10272 | 0.0 | 86.78 Bond | 1.4997e-05 | 1.4997e-05 | 1.4997e-05 | 0.0 | 0.01 Kspace | 0.00024156 | 0.00024156 | 0.00024156 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064873 | 0.0064873 | 0.0064873 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.048e-06 | 9.048e-06 | 9.048e-06 | 0.0 | 0.01 Other | | 0.008897 | | | 7.52 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68232 ave 68232 max 68232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68232 Ave neighs/atom = 3411.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437655 estimated absolute RMS force accuracy = 1.764245e-05 estimated relative force accuracy = 1.2252003e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 374 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 374 0.0019097839 -13.261319 3672189.5 3672189.5 3672189.5 0.010855242 0.020681256 0.017423793 -13.261319 3672189.5 3672189.5 3672189.5 0.010855242 0.020681256 0.017423793 403 0.0016882893 -13.261318 3672191.3 3672191.3 3672191.3 0.023564217 0.031987331 0.016557303 -13.261318 3672191.3 3672191.3 3672191.3 0.023564217 0.031987331 0.016557303 Loop time of 0.0666582 on 1 procs for 29 steps with 20 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.2613192269043 -13.2613172897092 -13.2613184074941 Force two-norm initial, final = 0.011527031 0.0098429821 Force max component initial, final = 0.0019097839 0.0016882893 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062188 | 0.062188 | 0.062188 | 0.0 | 93.29 Bond | 7.609e-06 | 7.609e-06 | 7.609e-06 | 0.0 | 0.01 Kspace | 0.0001472 | 0.0001472 | 0.0001472 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039983 | 0.0039983 | 0.0039983 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003171 | | | 0.48 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68232 ave 68232 max 68232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68232 Ave neighs/atom = 3411.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (-4.7739802e-07 -4.79797e-07 -4.79797e-07) to (5.0462512 5.0716093 5.0716093) with tilt (-5.795372e-15 -2.5385865e-15 -1.2542963e-15) triclinic box = (-4.7739802e-07 -4.7739802e-07 -4.79797e-07) to (5.0462512 5.0462512 5.0716093) with tilt (-5.795372e-15 -2.5385865e-15 -1.2542963e-15) triclinic box = (-4.7739802e-07 -4.7739802e-07 -4.7739802e-07) to (5.0462512 5.0462512 5.0462512) with tilt (-5.795372e-15 -2.5385865e-15 -1.2542963e-15) triclinic box = (-4.7739802e-07 -4.7739802e-07 -4.7739802e-07) to (5.0462512 5.0462512 5.0462512) with tilt (-5.7663951e-15 -2.5385865e-15 -1.2542963e-15) triclinic box = (-4.7739802e-07 -4.7739802e-07 -4.7739802e-07) to (5.0462512 5.0462512 5.0462512) with tilt (-5.7663951e-15 -2.5258935e-15 -1.2542963e-15) triclinic box = (-4.7739802e-07 -4.7739802e-07 -4.7739802e-07) to (5.0462512 5.0462512 5.0462512) with tilt (-5.7663951e-15 -2.5258935e-15 -1.2480249e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442752 estimated absolute RMS force accuracy = 1.768701e-05 estimated relative force accuracy = 1.2282949e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0019775369 -13.281327 3808444.6 3808444.6 3808444.7 0.0001999636 -0.0036488936 -0.045028868 -13.281327 3808444.6 3808444.6 3808444.7 0.0001999636 -0.0036488936 -0.045028868 Loop time of 4.9e-07 on 1 procs for 0 steps with 20 atoms 204.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69528 ave 69528 max 69528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69528 Ave neighs/atom = 3476.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7751797e-07 -4.7739802e-07 -4.7739802e-07) to (5.0475191 5.0462512 5.0462512) with tilt (-5.7663951e-15 -2.5258935e-15 -1.2480249e-15) triclinic box = (-4.7751797e-07 -4.7751796e-07 -4.7739802e-07) to (5.0475191 5.0475191 5.0462512) with tilt (-5.7663951e-15 -2.5258935e-15 -1.2480249e-15) triclinic box = (-4.7751797e-07 -4.7751796e-07 -4.7751797e-07) to (5.0475191 5.0475191 5.0475191) with tilt (-5.7663951e-15 -2.5258935e-15 -1.2480249e-15) triclinic box = (-4.7751797e-07 -4.7751796e-07 -4.7751797e-07) to (5.0475191 5.0475191 5.0475191) with tilt (-5.767844e-15 -2.5258935e-15 -1.2480249e-15) triclinic box = (-4.7751797e-07 -4.7751796e-07 -4.7751797e-07) to (5.0475191 5.0475191 5.0475191) with tilt (-5.767844e-15 -2.5265282e-15 -1.2480249e-15) triclinic box = (-4.7751797e-07 -4.7751796e-07 -4.7751797e-07) to (5.0475191 5.0475191 5.0475191) with tilt (-5.767844e-15 -2.5265282e-15 -1.2483384e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442496 estimated absolute RMS force accuracy = 1.7684764e-05 estimated relative force accuracy = 1.2281389e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0019608499 -13.280355 3801499.9 3801499.9 3801499.9 0.020155929 0.029620966 0.017472901 -13.280355 3801499.9 3801499.9 3801499.9 0.020155929 0.029620966 0.017472901 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69096 ave 69096 max 69096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69096 Ave neighs/atom = 3454.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7763792e-07 -4.7751796e-07 -4.7751797e-07) to (5.048787 5.0475191 5.0475191) with tilt (-5.767844e-15 -2.5265282e-15 -1.2483384e-15) triclinic box = (-4.7763792e-07 -4.7763791e-07 -4.7751797e-07) to (5.048787 5.048787 5.0475191) with tilt (-5.767844e-15 -2.5265282e-15 -1.2483384e-15) triclinic box = (-4.7763792e-07 -4.7763791e-07 -4.7763792e-07) to (5.048787 5.048787 5.048787) with tilt (-5.767844e-15 -2.5265282e-15 -1.2483384e-15) triclinic box = (-4.7763792e-07 -4.7763791e-07 -4.7763792e-07) to (5.048787 5.048787 5.048787) with tilt (-5.7692928e-15 -2.5265282e-15 -1.2483384e-15) triclinic box = (-4.7763792e-07 -4.7763791e-07 -4.7763792e-07) to (5.048787 5.048787 5.048787) with tilt (-5.7692928e-15 -2.5271628e-15 -1.2483384e-15) triclinic box = (-4.7763792e-07 -4.7763791e-07 -4.7763792e-07) to (5.048787 5.048787 5.048787) with tilt (-5.7692928e-15 -2.5271628e-15 -1.248652e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18442241 estimated absolute RMS force accuracy = 1.7682519e-05 estimated relative force accuracy = 1.227983e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0019466533 -13.279372 3794574.4 3794574.3 3794574.3 0.025005315 -0.040513191 0.040481696 -13.279372 3794574.4 3794574.3 3794574.3 0.025005315 -0.040513191 0.040481696 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69096 ave 69096 max 69096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69096 Ave neighs/atom = 3454.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7775787e-07 -4.7763791e-07 -4.7763792e-07) to (5.0500549 5.048787 5.048787) with tilt (-5.7692928e-15 -2.5271628e-15 -1.248652e-15) triclinic box = (-4.7775787e-07 -4.7775786e-07 -4.7763792e-07) to (5.0500549 5.0500549 5.048787) with tilt (-5.7692928e-15 -2.5271628e-15 -1.248652e-15) triclinic box = (-4.7775787e-07 -4.7775786e-07 -4.7775787e-07) to (5.0500549 5.0500549 5.0500549) with tilt (-5.7692928e-15 -2.5271628e-15 -1.248652e-15) triclinic box = (-4.7775787e-07 -4.7775786e-07 -4.7775787e-07) to (5.0500549 5.0500549 5.0500549) with tilt (-5.7707417e-15 -2.5271628e-15 -1.248652e-15) triclinic box = (-4.7775787e-07 -4.7775786e-07 -4.7775787e-07) to (5.0500549 5.0500549 5.0500549) with tilt (-5.7707417e-15 -2.5277975e-15 -1.248652e-15) triclinic box = (-4.7775787e-07 -4.7775786e-07 -4.7775787e-07) to (5.0500549 5.0500549 5.0500549) with tilt (-5.7707417e-15 -2.5277975e-15 -1.2489656e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18441986 estimated absolute RMS force accuracy = 1.7680276e-05 estimated relative force accuracy = 1.2278272e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0019340646 -13.2784 3787657.1 3787657.1 3787657.1 -0.061033303 -0.019734047 0.0066423734 -13.2784 3787657.1 3787657.1 3787657.1 -0.061033303 -0.019734047 0.0066423734 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69000 ave 69000 max 69000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69000 Ave neighs/atom = 3450 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7787782e-07 -4.7775786e-07 -4.7775787e-07) to (5.0513228 5.0500549 5.0500549) with tilt (-5.7707417e-15 -2.5277975e-15 -1.2489656e-15) triclinic box = (-4.7787782e-07 -4.7787781e-07 -4.7775787e-07) to (5.0513228 5.0513228 5.0500549) with tilt (-5.7707417e-15 -2.5277975e-15 -1.2489656e-15) triclinic box = (-4.7787782e-07 -4.7787781e-07 -4.7787781e-07) to (5.0513228 5.0513228 5.0513228) with tilt (-5.7707417e-15 -2.5277975e-15 -1.2489656e-15) triclinic box = (-4.7787782e-07 -4.7787781e-07 -4.7787781e-07) to (5.0513228 5.0513228 5.0513228) with tilt (-5.7721905e-15 -2.5277975e-15 -1.2489656e-15) triclinic box = (-4.7787782e-07 -4.7787781e-07 -4.7787781e-07) to (5.0513228 5.0513228 5.0513228) with tilt (-5.7721905e-15 -2.5284321e-15 -1.2489656e-15) triclinic box = (-4.7787782e-07 -4.7787781e-07 -4.7787781e-07) to (5.0513228 5.0513228 5.0513228) with tilt (-5.7721905e-15 -2.5284321e-15 -1.2492792e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1844173 estimated absolute RMS force accuracy = 1.7678036e-05 estimated relative force accuracy = 1.2276716e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0019180859 -13.277428 3780757.6 3780757.6 3780757.6 0.0031070691 0.014915837 -0.037851732 -13.277428 3780757.6 3780757.6 3780757.6 0.0031070691 0.014915837 -0.037851732 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68904 ave 68904 max 68904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68904 Ave neighs/atom = 3445.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7799777e-07 -4.7787781e-07 -4.7787781e-07) to (5.0525907 5.0513228 5.0513228) with tilt (-5.7721905e-15 -2.5284321e-15 -1.2492792e-15) triclinic box = (-4.7799777e-07 -4.7799776e-07 -4.7787781e-07) to (5.0525907 5.0525907 5.0513228) with tilt (-5.7721905e-15 -2.5284321e-15 -1.2492792e-15) triclinic box = (-4.7799777e-07 -4.7799776e-07 -4.7799776e-07) to (5.0525907 5.0525907 5.0525907) with tilt (-5.7721905e-15 -2.5284321e-15 -1.2492792e-15) triclinic box = (-4.7799777e-07 -4.7799776e-07 -4.7799776e-07) to (5.0525907 5.0525907 5.0525907) with tilt (-5.7736394e-15 -2.5284321e-15 -1.2492792e-15) triclinic box = (-4.7799777e-07 -4.7799776e-07 -4.7799776e-07) to (5.0525907 5.0525907 5.0525907) with tilt (-5.7736394e-15 -2.5290668e-15 -1.2492792e-15) triclinic box = (-4.7799777e-07 -4.7799776e-07 -4.7799776e-07) to (5.0525907 5.0525907 5.0525907) with tilt (-5.7736394e-15 -2.5290668e-15 -1.2495927e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18441475 estimated absolute RMS force accuracy = 1.7675797e-05 estimated relative force accuracy = 1.2275162e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0019039661 -13.276438 3773868.8 3773868.9 3773868.8 -0.036874898 0.014525554 0.019470806 -13.276438 3773868.8 3773868.9 3773868.8 -0.036874898 0.014525554 0.019470806 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68808 ave 68808 max 68808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68808 Ave neighs/atom = 3440.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7811771e-07 -4.7799776e-07 -4.7799776e-07) to (5.0538586 5.0525907 5.0525907) with tilt (-5.7736394e-15 -2.5290668e-15 -1.2495927e-15) triclinic box = (-4.7811771e-07 -4.7811771e-07 -4.7799776e-07) to (5.0538586 5.0538586 5.0525907) with tilt (-5.7736394e-15 -2.5290668e-15 -1.2495927e-15) triclinic box = (-4.7811771e-07 -4.7811771e-07 -4.7811771e-07) to (5.0538586 5.0538586 5.0538586) with tilt (-5.7736394e-15 -2.5290668e-15 -1.2495927e-15) triclinic box = (-4.7811771e-07 -4.7811771e-07 -4.7811771e-07) to (5.0538586 5.0538586 5.0538586) with tilt (-5.7750882e-15 -2.5290668e-15 -1.2495927e-15) triclinic box = (-4.7811771e-07 -4.7811771e-07 -4.7811771e-07) to (5.0538586 5.0538586 5.0538586) with tilt (-5.7750882e-15 -2.5297014e-15 -1.2495927e-15) triclinic box = (-4.7811771e-07 -4.7811771e-07 -4.7811771e-07) to (5.0538586 5.0538586 5.0538586) with tilt (-5.7750882e-15 -2.5297014e-15 -1.2499063e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1844122 estimated absolute RMS force accuracy = 1.767356e-05 estimated relative force accuracy = 1.2273608e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0018904143 -13.275448 3766995 3766995 3766995.1 0.0058038836 0.056250646 0.008771055 -13.275448 3766995 3766995 3766995.1 0.0058038836 0.056250646 0.008771055 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7823766e-07 -4.7811771e-07 -4.7811771e-07) to (5.0551265 5.0538586 5.0538586) with tilt (-5.7750882e-15 -2.5297014e-15 -1.2499063e-15) triclinic box = (-4.7823766e-07 -4.7823766e-07 -4.7811771e-07) to (5.0551265 5.0551265 5.0538586) with tilt (-5.7750882e-15 -2.5297014e-15 -1.2499063e-15) triclinic box = (-4.7823766e-07 -4.7823766e-07 -4.7823766e-07) to (5.0551265 5.0551265 5.0551265) with tilt (-5.7750882e-15 -2.5297014e-15 -1.2499063e-15) triclinic box = (-4.7823766e-07 -4.7823766e-07 -4.7823766e-07) to (5.0551265 5.0551265 5.0551265) with tilt (-5.776537e-15 -2.5297014e-15 -1.2499063e-15) triclinic box = (-4.7823766e-07 -4.7823766e-07 -4.7823766e-07) to (5.0551265 5.0551265 5.0551265) with tilt (-5.776537e-15 -2.5303361e-15 -1.2499063e-15) triclinic box = (-4.7823766e-07 -4.7823766e-07 -4.7823766e-07) to (5.0551265 5.0551265 5.0551265) with tilt (-5.776537e-15 -2.5303361e-15 -1.2502199e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440965 estimated absolute RMS force accuracy = 1.7671325e-05 estimated relative force accuracy = 1.2272056e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0018753214 -13.274456 3760136.6 3760136.5 3760136.6 -0.032484738 -0.033772266 -0.013343048 -13.274456 3760136.6 3760136.5 3760136.6 -0.032484738 -0.033772266 -0.013343048 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7835761e-07 -4.7823766e-07 -4.7823766e-07) to (5.0563944 5.0551265 5.0551265) with tilt (-5.776537e-15 -2.5303361e-15 -1.2502199e-15) triclinic box = (-4.7835761e-07 -4.7835761e-07 -4.7823766e-07) to (5.0563944 5.0563944 5.0551265) with tilt (-5.776537e-15 -2.5303361e-15 -1.2502199e-15) triclinic box = (-4.7835761e-07 -4.7835761e-07 -4.7835761e-07) to (5.0563944 5.0563944 5.0563944) with tilt (-5.776537e-15 -2.5303361e-15 -1.2502199e-15) triclinic box = (-4.7835761e-07 -4.7835761e-07 -4.7835761e-07) to (5.0563944 5.0563944 5.0563944) with tilt (-5.7779859e-15 -2.5303361e-15 -1.2502199e-15) triclinic box = (-4.7835761e-07 -4.7835761e-07 -4.7835761e-07) to (5.0563944 5.0563944 5.0563944) with tilt (-5.7779859e-15 -2.5309707e-15 -1.2502199e-15) triclinic box = (-4.7835761e-07 -4.7835761e-07 -4.7835761e-07) to (5.0563944 5.0563944 5.0563944) with tilt (-5.7779859e-15 -2.5309707e-15 -1.2505335e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1844071 estimated absolute RMS force accuracy = 1.7669092e-05 estimated relative force accuracy = 1.2270506e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0018591054 -13.273468 3753289.3 3753289.3 3753289.3 -0.028382536 -0.050142394 -0.052125666 -13.273468 3753289.3 3753289.3 3753289.3 -0.028382536 -0.050142394 -0.052125666 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7847756e-07 -4.7835761e-07 -4.7835761e-07) to (5.0576623 5.0563944 5.0563944) with tilt (-5.7779859e-15 -2.5309707e-15 -1.2505335e-15) triclinic box = (-4.7847756e-07 -4.7847756e-07 -4.7835761e-07) to (5.0576623 5.0576623 5.0563944) with tilt (-5.7779859e-15 -2.5309707e-15 -1.2505335e-15) triclinic box = (-4.7847756e-07 -4.7847756e-07 -4.7847756e-07) to (5.0576623 5.0576623 5.0576623) with tilt (-5.7779859e-15 -2.5309707e-15 -1.2505335e-15) triclinic box = (-4.7847756e-07 -4.7847756e-07 -4.7847756e-07) to (5.0576623 5.0576623 5.0576623) with tilt (-5.7794347e-15 -2.5309707e-15 -1.2505335e-15) triclinic box = (-4.7847756e-07 -4.7847756e-07 -4.7847756e-07) to (5.0576623 5.0576623 5.0576623) with tilt (-5.7794347e-15 -2.5316054e-15 -1.2505335e-15) triclinic box = (-4.7847756e-07 -4.7847756e-07 -4.7847756e-07) to (5.0576623 5.0576623 5.0576623) with tilt (-5.7794347e-15 -2.5316054e-15 -1.250847e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440455 estimated absolute RMS force accuracy = 1.7666861e-05 estimated relative force accuracy = 1.2268956e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0018473267 -13.272467 3746457 3746457.1 3746457.1 -0.025782733 -0.028251051 -0.024111349 -13.272467 3746457 3746457.1 3746457.1 -0.025782733 -0.028251051 -0.024111349 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7859751e-07 -4.7847756e-07 -4.7847756e-07) to (5.0589302 5.0576623 5.0576623) with tilt (-5.7794347e-15 -2.5316054e-15 -1.250847e-15) triclinic box = (-4.7859751e-07 -4.7859751e-07 -4.7847756e-07) to (5.0589302 5.0589302 5.0576623) with tilt (-5.7794347e-15 -2.5316054e-15 -1.250847e-15) triclinic box = (-4.7859751e-07 -4.7859751e-07 -4.7859751e-07) to (5.0589302 5.0589302 5.0589302) with tilt (-5.7794347e-15 -2.5316054e-15 -1.250847e-15) triclinic box = (-4.7859751e-07 -4.7859751e-07 -4.7859751e-07) to (5.0589302 5.0589302 5.0589302) with tilt (-5.7808836e-15 -2.5316054e-15 -1.250847e-15) triclinic box = (-4.7859751e-07 -4.7859751e-07 -4.7859751e-07) to (5.0589302 5.0589302 5.0589302) with tilt (-5.7808836e-15 -2.53224e-15 -1.250847e-15) triclinic box = (-4.7859751e-07 -4.7859751e-07 -4.7859751e-07) to (5.0589302 5.0589302 5.0589302) with tilt (-5.7808836e-15 -2.53224e-15 -1.2511606e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184402 estimated absolute RMS force accuracy = 1.7664632e-05 estimated relative force accuracy = 1.2267408e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0018337382 -13.271474 3739639.4 3739639.3 3739639.3 -0.0065031551 0.021649691 0.015084826 -13.271474 3739639.4 3739639.3 3739639.3 -0.0065031551 0.021649691 0.015084826 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7871746e-07 -4.7859751e-07 -4.7859751e-07) to (5.0601981 5.0589302 5.0589302) with tilt (-5.7808836e-15 -2.53224e-15 -1.2511606e-15) triclinic box = (-4.7871746e-07 -4.7871746e-07 -4.7859751e-07) to (5.0601981 5.0601981 5.0589302) with tilt (-5.7808836e-15 -2.53224e-15 -1.2511606e-15) triclinic box = (-4.7871746e-07 -4.7871746e-07 -4.7871746e-07) to (5.0601981 5.0601981 5.0601981) with tilt (-5.7808836e-15 -2.53224e-15 -1.2511606e-15) triclinic box = (-4.7871746e-07 -4.7871746e-07 -4.7871746e-07) to (5.0601981 5.0601981 5.0601981) with tilt (-5.7823324e-15 -2.53224e-15 -1.2511606e-15) triclinic box = (-4.7871746e-07 -4.7871746e-07 -4.7871746e-07) to (5.0601981 5.0601981 5.0601981) with tilt (-5.7823324e-15 -2.5328747e-15 -1.2511606e-15) triclinic box = (-4.7871746e-07 -4.7871746e-07 -4.7871746e-07) to (5.0601981 5.0601981 5.0601981) with tilt (-5.7823324e-15 -2.5328747e-15 -1.2514742e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439946 estimated absolute RMS force accuracy = 1.7662405e-05 estimated relative force accuracy = 1.2265862e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.001816921 -13.270466 3732834.3 3732834.4 3732834.3 0.028163168 0.028345848 0.011167002 -13.270466 3732834.3 3732834.4 3732834.3 0.028163168 0.028345848 0.011167002 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7883741e-07 -4.7871746e-07 -4.7871746e-07) to (5.061466 5.0601981 5.0601981) with tilt (-5.7823324e-15 -2.5328747e-15 -1.2514742e-15) triclinic box = (-4.7883741e-07 -4.7883741e-07 -4.7871746e-07) to (5.061466 5.061466 5.0601981) with tilt (-5.7823324e-15 -2.5328747e-15 -1.2514742e-15) triclinic box = (-4.7883741e-07 -4.7883741e-07 -4.7883741e-07) to (5.061466 5.061466 5.061466) with tilt (-5.7823324e-15 -2.5328747e-15 -1.2514742e-15) triclinic box = (-4.7883741e-07 -4.7883741e-07 -4.7883741e-07) to (5.061466 5.061466 5.061466) with tilt (-5.7837813e-15 -2.5328747e-15 -1.2514742e-15) triclinic box = (-4.7883741e-07 -4.7883741e-07 -4.7883741e-07) to (5.061466 5.061466 5.061466) with tilt (-5.7837813e-15 -2.5335093e-15 -1.2514742e-15) triclinic box = (-4.7883741e-07 -4.7883741e-07 -4.7883741e-07) to (5.061466 5.061466 5.061466) with tilt (-5.7837813e-15 -2.5335093e-15 -1.2517878e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439691 estimated absolute RMS force accuracy = 1.766018e-05 estimated relative force accuracy = 1.2264316e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0018040474 -13.26946 3726041.3 3726041.2 3726041.2 -0.037317667 -0.0014002773 -0.023271592 -13.26946 3726041.3 3726041.2 3726041.2 -0.037317667 -0.0014002773 -0.023271592 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7895736e-07 -4.7883741e-07 -4.7883741e-07) to (5.0627339 5.061466 5.061466) with tilt (-5.7837813e-15 -2.5335093e-15 -1.2517878e-15) triclinic box = (-4.7895736e-07 -4.7895736e-07 -4.7883741e-07) to (5.0627339 5.0627339 5.061466) with tilt (-5.7837813e-15 -2.5335093e-15 -1.2517878e-15) triclinic box = (-4.7895736e-07 -4.7895736e-07 -4.7895736e-07) to (5.0627339 5.0627339 5.0627339) with tilt (-5.7837813e-15 -2.5335093e-15 -1.2517878e-15) triclinic box = (-4.7895736e-07 -4.7895736e-07 -4.7895736e-07) to (5.0627339 5.0627339 5.0627339) with tilt (-5.7852301e-15 -2.5335093e-15 -1.2517878e-15) triclinic box = (-4.7895736e-07 -4.7895736e-07 -4.7895736e-07) to (5.0627339 5.0627339 5.0627339) with tilt (-5.7852301e-15 -2.5341439e-15 -1.2517878e-15) triclinic box = (-4.7895736e-07 -4.7895736e-07 -4.7895736e-07) to (5.0627339 5.0627339 5.0627339) with tilt (-5.7852301e-15 -2.5341439e-15 -1.2521013e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439436 estimated absolute RMS force accuracy = 1.7657957e-05 estimated relative force accuracy = 1.2262773e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0017898613 -13.268451 3719263.1 3719263.1 3719263.1 0.054843923 0.030695525 -0.034855139 -13.268451 3719263.1 3719263.1 3719263.1 0.054843923 0.030695525 -0.034855139 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68664 ave 68664 max 68664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68664 Ave neighs/atom = 3433.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7907731e-07 -4.7895736e-07 -4.7895736e-07) to (5.0640018 5.0627339 5.0627339) with tilt (-5.7852301e-15 -2.5341439e-15 -1.2521013e-15) triclinic box = (-4.7907731e-07 -4.790773e-07 -4.7895736e-07) to (5.0640018 5.0640018 5.0627339) with tilt (-5.7852301e-15 -2.5341439e-15 -1.2521013e-15) triclinic box = (-4.7907731e-07 -4.790773e-07 -4.7907731e-07) to (5.0640018 5.0640018 5.0640018) with tilt (-5.7852301e-15 -2.5341439e-15 -1.2521013e-15) triclinic box = (-4.7907731e-07 -4.790773e-07 -4.7907731e-07) to (5.0640018 5.0640018 5.0640018) with tilt (-5.7866789e-15 -2.5341439e-15 -1.2521013e-15) triclinic box = (-4.7907731e-07 -4.790773e-07 -4.7907731e-07) to (5.0640018 5.0640018 5.0640018) with tilt (-5.7866789e-15 -2.5347786e-15 -1.2521013e-15) triclinic box = (-4.7907731e-07 -4.790773e-07 -4.7907731e-07) to (5.0640018 5.0640018 5.0640018) with tilt (-5.7866789e-15 -2.5347786e-15 -1.2524149e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439182 estimated absolute RMS force accuracy = 1.7655736e-05 estimated relative force accuracy = 1.226123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0017753663 -13.267441 3712498.1 3712498.2 3712498.2 0.010838257 0.014630637 -0.029148615 -13.267441 3712498.1 3712498.2 3712498.2 0.010838257 0.014630637 -0.029148615 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7919726e-07 -4.790773e-07 -4.7907731e-07) to (5.0652697 5.0640018 5.0640018) with tilt (-5.7866789e-15 -2.5347786e-15 -1.2524149e-15) triclinic box = (-4.7919726e-07 -4.7919725e-07 -4.7907731e-07) to (5.0652697 5.0652697 5.0640018) with tilt (-5.7866789e-15 -2.5347786e-15 -1.2524149e-15) triclinic box = (-4.7919726e-07 -4.7919725e-07 -4.7919726e-07) to (5.0652697 5.0652697 5.0652697) with tilt (-5.7866789e-15 -2.5347786e-15 -1.2524149e-15) triclinic box = (-4.7919726e-07 -4.7919725e-07 -4.7919726e-07) to (5.0652697 5.0652697 5.0652697) with tilt (-5.7881278e-15 -2.5347786e-15 -1.2524149e-15) triclinic box = (-4.7919726e-07 -4.7919725e-07 -4.7919726e-07) to (5.0652697 5.0652697 5.0652697) with tilt (-5.7881278e-15 -2.5354132e-15 -1.2524149e-15) triclinic box = (-4.7919726e-07 -4.7919725e-07 -4.7919726e-07) to (5.0652697 5.0652697 5.0652697) with tilt (-5.7881278e-15 -2.5354132e-15 -1.2527285e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438927 estimated absolute RMS force accuracy = 1.7653517e-05 estimated relative force accuracy = 1.2259689e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0017604095 -13.266436 3705746.4 3705746.3 3705746.3 -0.046441185 -0.074440198 -0.031840941 -13.266436 3705746.4 3705746.3 3705746.3 -0.046441185 -0.074440198 -0.031840941 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7931721e-07 -4.7919725e-07 -4.7919726e-07) to (5.0665376 5.0652697 5.0652697) with tilt (-5.7881278e-15 -2.5354132e-15 -1.2527285e-15) triclinic box = (-4.7931721e-07 -4.793172e-07 -4.7919726e-07) to (5.0665376 5.0665376 5.0652697) with tilt (-5.7881278e-15 -2.5354132e-15 -1.2527285e-15) triclinic box = (-4.7931721e-07 -4.793172e-07 -4.7931721e-07) to (5.0665376 5.0665376 5.0665376) with tilt (-5.7881278e-15 -2.5354132e-15 -1.2527285e-15) triclinic box = (-4.7931721e-07 -4.793172e-07 -4.7931721e-07) to (5.0665376 5.0665376 5.0665376) with tilt (-5.7895766e-15 -2.5354132e-15 -1.2527285e-15) triclinic box = (-4.7931721e-07 -4.793172e-07 -4.7931721e-07) to (5.0665376 5.0665376 5.0665376) with tilt (-5.7895766e-15 -2.5360479e-15 -1.2527285e-15) triclinic box = (-4.7931721e-07 -4.793172e-07 -4.7931721e-07) to (5.0665376 5.0665376 5.0665376) with tilt (-5.7895766e-15 -2.5360479e-15 -1.253042e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438672 estimated absolute RMS force accuracy = 1.7651299e-05 estimated relative force accuracy = 1.2258149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0017465639 -13.26541 3699009.3 3699009.3 3699009.3 0.032918007 -0.0017431289 0.064522033 -13.26541 3699009.3 3699009.3 3699009.3 0.032918007 -0.0017431289 0.064522033 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7943716e-07 -4.793172e-07 -4.7931721e-07) to (5.0678055 5.0665376 5.0665376) with tilt (-5.7895766e-15 -2.5360479e-15 -1.253042e-15) triclinic box = (-4.7943716e-07 -4.7943715e-07 -4.7931721e-07) to (5.0678055 5.0678055 5.0665376) with tilt (-5.7895766e-15 -2.5360479e-15 -1.253042e-15) triclinic box = (-4.7943716e-07 -4.7943715e-07 -4.7943715e-07) to (5.0678055 5.0678055 5.0678055) with tilt (-5.7895766e-15 -2.5360479e-15 -1.253042e-15) triclinic box = (-4.7943716e-07 -4.7943715e-07 -4.7943715e-07) to (5.0678055 5.0678055 5.0678055) with tilt (-5.7910255e-15 -2.5360479e-15 -1.253042e-15) triclinic box = (-4.7943716e-07 -4.7943715e-07 -4.7943715e-07) to (5.0678055 5.0678055 5.0678055) with tilt (-5.7910255e-15 -2.5366825e-15 -1.253042e-15) triclinic box = (-4.7943716e-07 -4.7943715e-07 -4.7943715e-07) to (5.0678055 5.0678055 5.0678055) with tilt (-5.7910255e-15 -2.5366825e-15 -1.2533556e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438418 estimated absolute RMS force accuracy = 1.7649084e-05 estimated relative force accuracy = 1.2256611e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0017336673 -13.264393 3692284 3692284 3692284 -0.000860106 0.009872795 -0.0025009868 -13.264393 3692284 3692284 3692284 -0.000860106 0.009872795 -0.0025009868 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7955711e-07 -4.7943715e-07 -4.7943715e-07) to (5.0690734 5.0678055 5.0678055) with tilt (-5.7910255e-15 -2.5366825e-15 -1.2533556e-15) triclinic box = (-4.7955711e-07 -4.795571e-07 -4.7943715e-07) to (5.0690734 5.0690734 5.0678055) with tilt (-5.7910255e-15 -2.5366825e-15 -1.2533556e-15) triclinic box = (-4.7955711e-07 -4.795571e-07 -4.795571e-07) to (5.0690734 5.0690734 5.0690734) with tilt (-5.7910255e-15 -2.5366825e-15 -1.2533556e-15) triclinic box = (-4.7955711e-07 -4.795571e-07 -4.795571e-07) to (5.0690734 5.0690734 5.0690734) with tilt (-5.7924743e-15 -2.5366825e-15 -1.2533556e-15) triclinic box = (-4.7955711e-07 -4.795571e-07 -4.795571e-07) to (5.0690734 5.0690734 5.0690734) with tilt (-5.7924743e-15 -2.5373172e-15 -1.2533556e-15) triclinic box = (-4.7955711e-07 -4.795571e-07 -4.795571e-07) to (5.0690734 5.0690734 5.0690734) with tilt (-5.7924743e-15 -2.5373172e-15 -1.2536692e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438164 estimated absolute RMS force accuracy = 1.7646871e-05 estimated relative force accuracy = 1.2255073e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0017159739 -13.263368 3685574.2 3685574.3 3685574.3 -0.042298793 -0.040381076 -0.016572492 -13.263368 3685574.2 3685574.3 3685574.3 -0.042298793 -0.040381076 -0.016572492 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7967706e-07 -4.795571e-07 -4.795571e-07) to (5.0703414 5.0690734 5.0690734) with tilt (-5.7924743e-15 -2.5373172e-15 -1.2536692e-15) triclinic box = (-4.7967706e-07 -4.7967705e-07 -4.795571e-07) to (5.0703414 5.0703414 5.0690734) with tilt (-5.7924743e-15 -2.5373172e-15 -1.2536692e-15) triclinic box = (-4.7967706e-07 -4.7967705e-07 -4.7967705e-07) to (5.0703414 5.0703414 5.0703414) with tilt (-5.7924743e-15 -2.5373172e-15 -1.2536692e-15) triclinic box = (-4.7967706e-07 -4.7967705e-07 -4.7967705e-07) to (5.0703414 5.0703414 5.0703414) with tilt (-5.7939232e-15 -2.5373172e-15 -1.2536692e-15) triclinic box = (-4.7967706e-07 -4.7967705e-07 -4.7967705e-07) to (5.0703414 5.0703414 5.0703414) with tilt (-5.7939232e-15 -2.5379518e-15 -1.2536692e-15) triclinic box = (-4.7967706e-07 -4.7967705e-07 -4.7967705e-07) to (5.0703414 5.0703414 5.0703414) with tilt (-5.7939232e-15 -2.5379518e-15 -1.2539828e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437909 estimated absolute RMS force accuracy = 1.7644659e-05 estimated relative force accuracy = 1.2253538e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.001704716 -13.262351 3678874.9 3678875 3678874.9 -0.012834319 0.0053519741 -0.002627498 -13.262351 3678874.9 3678875 3678874.9 -0.012834319 0.0053519741 -0.002627498 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68424 ave 68424 max 68424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68424 Ave neighs/atom = 3421.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.79797e-07 -4.7967705e-07 -4.7967705e-07) to (5.0716093 5.0703414 5.0703414) with tilt (-5.7939232e-15 -2.5379518e-15 -1.2539828e-15) triclinic box = (-4.79797e-07 -4.79797e-07 -4.7967705e-07) to (5.0716093 5.0716093 5.0703414) with tilt (-5.7939232e-15 -2.5379518e-15 -1.2539828e-15) triclinic box = (-4.79797e-07 -4.79797e-07 -4.79797e-07) to (5.0716093 5.0716093 5.0716093) with tilt (-5.7939232e-15 -2.5379518e-15 -1.2539828e-15) triclinic box = (-4.79797e-07 -4.79797e-07 -4.79797e-07) to (5.0716093 5.0716093 5.0716093) with tilt (-5.795372e-15 -2.5379518e-15 -1.2539828e-15) triclinic box = (-4.79797e-07 -4.79797e-07 -4.79797e-07) to (5.0716093 5.0716093 5.0716093) with tilt (-5.795372e-15 -2.5385865e-15 -1.2539828e-15) triclinic box = (-4.79797e-07 -4.79797e-07 -4.79797e-07) to (5.0716093 5.0716093 5.0716093) with tilt (-5.795372e-15 -2.5385865e-15 -1.2542963e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437655 estimated absolute RMS force accuracy = 1.764245e-05 estimated relative force accuracy = 1.2252003e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016882893 -13.261318 3672191.3 3672191.3 3672191.3 0.023564454 0.031987574 0.016557064 -13.261318 3672191.3 3672191.3 3672191.3 0.023564454 0.031987574 0.016557064 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68232 ave 68232 max 68232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68232 Ave neighs/atom = 3411.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7991695e-07 -4.79797e-07 -4.79797e-07) to (5.0728772 5.0716093 5.0716093) with tilt (-5.795372e-15 -2.5385865e-15 -1.2542963e-15) triclinic box = (-4.7991695e-07 -4.7991695e-07 -4.79797e-07) to (5.0728772 5.0728772 5.0716093) with tilt (-5.795372e-15 -2.5385865e-15 -1.2542963e-15) triclinic box = (-4.7991695e-07 -4.7991695e-07 -4.7991695e-07) to (5.0728772 5.0728772 5.0728772) with tilt (-5.795372e-15 -2.5385865e-15 -1.2542963e-15) triclinic box = (-4.7991695e-07 -4.7991695e-07 -4.7991695e-07) to (5.0728772 5.0728772 5.0728772) with tilt (-5.7968208e-15 -2.5385865e-15 -1.2542963e-15) triclinic box = (-4.7991695e-07 -4.7991695e-07 -4.7991695e-07) to (5.0728772 5.0728772 5.0728772) with tilt (-5.7968208e-15 -2.5392211e-15 -1.2542963e-15) triclinic box = (-4.7991695e-07 -4.7991695e-07 -4.7991695e-07) to (5.0728772 5.0728772 5.0728772) with tilt (-5.7968208e-15 -2.5392211e-15 -1.2546099e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437401 estimated absolute RMS force accuracy = 1.7640242e-05 estimated relative force accuracy = 1.225047e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016750684 -13.260284 3665521 3665521 3665521.1 0.014639685 0.029595154 -0.0047446586 -13.260284 3665521 3665521 3665521.1 0.014639685 0.029595154 -0.0047446586 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68136 ave 68136 max 68136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68136 Ave neighs/atom = 3406.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.800369e-07 -4.7991695e-07 -4.7991695e-07) to (5.0741451 5.0728772 5.0728772) with tilt (-5.7968208e-15 -2.5392211e-15 -1.2546099e-15) triclinic box = (-4.800369e-07 -4.800369e-07 -4.7991695e-07) to (5.0741451 5.0741451 5.0728772) with tilt (-5.7968208e-15 -2.5392211e-15 -1.2546099e-15) triclinic box = (-4.800369e-07 -4.800369e-07 -4.800369e-07) to (5.0741451 5.0741451 5.0741451) with tilt (-5.7968208e-15 -2.5392211e-15 -1.2546099e-15) triclinic box = (-4.800369e-07 -4.800369e-07 -4.800369e-07) to (5.0741451 5.0741451 5.0741451) with tilt (-5.7982697e-15 -2.5392211e-15 -1.2546099e-15) triclinic box = (-4.800369e-07 -4.800369e-07 -4.800369e-07) to (5.0741451 5.0741451 5.0741451) with tilt (-5.7982697e-15 -2.5398558e-15 -1.2546099e-15) triclinic box = (-4.800369e-07 -4.800369e-07 -4.800369e-07) to (5.0741451 5.0741451 5.0741451) with tilt (-5.7982697e-15 -2.5398558e-15 -1.2549235e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437147 estimated absolute RMS force accuracy = 1.7638036e-05 estimated relative force accuracy = 1.2248938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016612183 -13.259266 3658860.5 3658860.4 3658860.4 -0.016204258 0.027494847 -0.011527087 -13.259266 3658860.5 3658860.4 3658860.4 -0.016204258 0.027494847 -0.011527087 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8015685e-07 -4.800369e-07 -4.800369e-07) to (5.075413 5.0741451 5.0741451) with tilt (-5.7982697e-15 -2.5398558e-15 -1.2549235e-15) triclinic box = (-4.8015685e-07 -4.8015685e-07 -4.800369e-07) to (5.075413 5.075413 5.0741451) with tilt (-5.7982697e-15 -2.5398558e-15 -1.2549235e-15) triclinic box = (-4.8015685e-07 -4.8015685e-07 -4.8015685e-07) to (5.075413 5.075413 5.075413) with tilt (-5.7982697e-15 -2.5398558e-15 -1.2549235e-15) triclinic box = (-4.8015685e-07 -4.8015685e-07 -4.8015685e-07) to (5.075413 5.075413 5.075413) with tilt (-5.7997185e-15 -2.5398558e-15 -1.2549235e-15) triclinic box = (-4.8015685e-07 -4.8015685e-07 -4.8015685e-07) to (5.075413 5.075413 5.075413) with tilt (-5.7997185e-15 -2.5404904e-15 -1.2549235e-15) triclinic box = (-4.8015685e-07 -4.8015685e-07 -4.8015685e-07) to (5.075413 5.075413 5.075413) with tilt (-5.7997185e-15 -2.5404904e-15 -1.2552371e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436893 estimated absolute RMS force accuracy = 1.7635833e-05 estimated relative force accuracy = 1.2247408e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016455722 -13.258213 3652221.3 3652221.3 3652221.2 -0.0087383554 0.070394646 0.0065036621 -13.258213 3652221.3 3652221.3 3652221.2 -0.0087383554 0.070394646 0.0065036621 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.802768e-07 -4.8015685e-07 -4.8015685e-07) to (5.0766809 5.075413 5.075413) with tilt (-5.7997185e-15 -2.5404904e-15 -1.2552371e-15) triclinic box = (-4.802768e-07 -4.802768e-07 -4.8015685e-07) to (5.0766809 5.0766809 5.075413) with tilt (-5.7997185e-15 -2.5404904e-15 -1.2552371e-15) triclinic box = (-4.802768e-07 -4.802768e-07 -4.802768e-07) to (5.0766809 5.0766809 5.0766809) with tilt (-5.7997185e-15 -2.5404904e-15 -1.2552371e-15) triclinic box = (-4.802768e-07 -4.802768e-07 -4.802768e-07) to (5.0766809 5.0766809 5.0766809) with tilt (-5.8011674e-15 -2.5404904e-15 -1.2552371e-15) triclinic box = (-4.802768e-07 -4.802768e-07 -4.802768e-07) to (5.0766809 5.0766809 5.0766809) with tilt (-5.8011674e-15 -2.5411251e-15 -1.2552371e-15) triclinic box = (-4.802768e-07 -4.802768e-07 -4.802768e-07) to (5.0766809 5.0766809 5.0766809) with tilt (-5.8011674e-15 -2.5411251e-15 -1.2555506e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436639 estimated absolute RMS force accuracy = 1.7633631e-05 estimated relative force accuracy = 1.2245879e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016321726 -13.257168 3645590.8 3645590.8 3645590.7 0.03580557 0.043416744 0.011644617 -13.257168 3645590.8 3645590.8 3645590.7 0.03580557 0.043416744 0.011644617 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8039675e-07 -4.802768e-07 -4.802768e-07) to (5.0779488 5.0766809 5.0766809) with tilt (-5.8011674e-15 -2.5411251e-15 -1.2555506e-15) triclinic box = (-4.8039675e-07 -4.8039675e-07 -4.802768e-07) to (5.0779488 5.0779488 5.0766809) with tilt (-5.8011674e-15 -2.5411251e-15 -1.2555506e-15) triclinic box = (-4.8039675e-07 -4.8039675e-07 -4.8039675e-07) to (5.0779488 5.0779488 5.0779488) with tilt (-5.8011674e-15 -2.5411251e-15 -1.2555506e-15) triclinic box = (-4.8039675e-07 -4.8039675e-07 -4.8039675e-07) to (5.0779488 5.0779488 5.0779488) with tilt (-5.8026162e-15 -2.5411251e-15 -1.2555506e-15) triclinic box = (-4.8039675e-07 -4.8039675e-07 -4.8039675e-07) to (5.0779488 5.0779488 5.0779488) with tilt (-5.8026162e-15 -2.5417597e-15 -1.2555506e-15) triclinic box = (-4.8039675e-07 -4.8039675e-07 -4.8039675e-07) to (5.0779488 5.0779488 5.0779488) with tilt (-5.8026162e-15 -2.5417597e-15 -1.2558642e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436385 estimated absolute RMS force accuracy = 1.7631431e-05 estimated relative force accuracy = 1.2244351e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016174051 -13.256143 3638970.4 3638970.5 3638970.5 0.029879073 0.0066764841 -0.012717083 -13.256143 3638970.4 3638970.5 3638970.5 0.029879073 0.0066764841 -0.012717083 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.805167e-07 -4.8039675e-07 -4.8039675e-07) to (5.0792167 5.0779488 5.0779488) with tilt (-5.8026162e-15 -2.5417597e-15 -1.2558642e-15) triclinic box = (-4.805167e-07 -4.805167e-07 -4.8039675e-07) to (5.0792167 5.0792167 5.0779488) with tilt (-5.8026162e-15 -2.5417597e-15 -1.2558642e-15) triclinic box = (-4.805167e-07 -4.805167e-07 -4.805167e-07) to (5.0792167 5.0792167 5.0792167) with tilt (-5.8026162e-15 -2.5417597e-15 -1.2558642e-15) triclinic box = (-4.805167e-07 -4.805167e-07 -4.805167e-07) to (5.0792167 5.0792167 5.0792167) with tilt (-5.8040651e-15 -2.5417597e-15 -1.2558642e-15) triclinic box = (-4.805167e-07 -4.805167e-07 -4.805167e-07) to (5.0792167 5.0792167 5.0792167) with tilt (-5.8040651e-15 -2.5423944e-15 -1.2558642e-15) triclinic box = (-4.805167e-07 -4.805167e-07 -4.805167e-07) to (5.0792167 5.0792167 5.0792167) with tilt (-5.8040651e-15 -2.5423944e-15 -1.2561778e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436131 estimated absolute RMS force accuracy = 1.7629233e-05 estimated relative force accuracy = 1.2242825e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016022912 -13.255091 3632371 3632371 3632370.9 -0.013042871 -0.053089556 -0.023586729 -13.255091 3632371 3632371 3632370.9 -0.013042871 -0.053089556 -0.023586729 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8063665e-07 -4.805167e-07 -4.805167e-07) to (5.0804846 5.0792167 5.0792167) with tilt (-5.8040651e-15 -2.5423944e-15 -1.2561778e-15) triclinic box = (-4.8063665e-07 -4.8063665e-07 -4.805167e-07) to (5.0804846 5.0804846 5.0792167) with tilt (-5.8040651e-15 -2.5423944e-15 -1.2561778e-15) triclinic box = (-4.8063665e-07 -4.8063665e-07 -4.8063665e-07) to (5.0804846 5.0804846 5.0804846) with tilt (-5.8040651e-15 -2.5423944e-15 -1.2561778e-15) triclinic box = (-4.8063665e-07 -4.8063665e-07 -4.8063665e-07) to (5.0804846 5.0804846 5.0804846) with tilt (-5.8055139e-15 -2.5423944e-15 -1.2561778e-15) triclinic box = (-4.8063665e-07 -4.8063665e-07 -4.8063665e-07) to (5.0804846 5.0804846 5.0804846) with tilt (-5.8055139e-15 -2.543029e-15 -1.2561778e-15) triclinic box = (-4.8063665e-07 -4.8063665e-07 -4.8063665e-07) to (5.0804846 5.0804846 5.0804846) with tilt (-5.8055139e-15 -2.543029e-15 -1.2564914e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435877 estimated absolute RMS force accuracy = 1.7627037e-05 estimated relative force accuracy = 1.22413e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0015882706 -13.254045 3625768.2 3625768.1 3625768.1 0.01489766 -0.054052604 -0.027012695 -13.254045 3625768.2 3625768.1 3625768.1 0.01489766 -0.054052604 -0.027012695 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.807566e-07 -4.8063665e-07 -4.8063665e-07) to (5.0817525 5.0804846 5.0804846) with tilt (-5.8055139e-15 -2.543029e-15 -1.2564914e-15) triclinic box = (-4.807566e-07 -4.8075659e-07 -4.8063665e-07) to (5.0817525 5.0817525 5.0804846) with tilt (-5.8055139e-15 -2.543029e-15 -1.2564914e-15) triclinic box = (-4.807566e-07 -4.8075659e-07 -4.807566e-07) to (5.0817525 5.0817525 5.0817525) with tilt (-5.8055139e-15 -2.543029e-15 -1.2564914e-15) triclinic box = (-4.807566e-07 -4.8075659e-07 -4.807566e-07) to (5.0817525 5.0817525 5.0817525) with tilt (-5.8069628e-15 -2.543029e-15 -1.2564914e-15) triclinic box = (-4.807566e-07 -4.8075659e-07 -4.807566e-07) to (5.0817525 5.0817525 5.0817525) with tilt (-5.8069628e-15 -2.5436636e-15 -1.2564914e-15) triclinic box = (-4.807566e-07 -4.8075659e-07 -4.807566e-07) to (5.0817525 5.0817525 5.0817525) with tilt (-5.8069628e-15 -2.5436636e-15 -1.2568049e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435623 estimated absolute RMS force accuracy = 1.7624843e-05 estimated relative force accuracy = 1.2239776e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0015745131 -13.25299 3619191.1 3619191.1 3619191.1 0.071570667 0.0319988 0.063817279 -13.25299 3619191.1 3619191.1 3619191.1 0.071570667 0.0319988 0.063817279 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8087655e-07 -4.8075659e-07 -4.807566e-07) to (5.0830204 5.0817525 5.0817525) with tilt (-5.8069628e-15 -2.5436636e-15 -1.2568049e-15) triclinic box = (-4.8087655e-07 -4.8087654e-07 -4.807566e-07) to (5.0830204 5.0830204 5.0817525) with tilt (-5.8069628e-15 -2.5436636e-15 -1.2568049e-15) triclinic box = (-4.8087655e-07 -4.8087654e-07 -4.8087655e-07) to (5.0830204 5.0830204 5.0830204) with tilt (-5.8069628e-15 -2.5436636e-15 -1.2568049e-15) triclinic box = (-4.8087655e-07 -4.8087654e-07 -4.8087655e-07) to (5.0830204 5.0830204 5.0830204) with tilt (-5.8084116e-15 -2.5436636e-15 -1.2568049e-15) triclinic box = (-4.8087655e-07 -4.8087654e-07 -4.8087655e-07) to (5.0830204 5.0830204 5.0830204) with tilt (-5.8084116e-15 -2.5442983e-15 -1.2568049e-15) triclinic box = (-4.8087655e-07 -4.8087654e-07 -4.8087655e-07) to (5.0830204 5.0830204 5.0830204) with tilt (-5.8084116e-15 -2.5442983e-15 -1.2571185e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435369 estimated absolute RMS force accuracy = 1.762265e-05 estimated relative force accuracy = 1.2238253e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0015600281 -13.251943 3612623.1 3612623.1 3612623.2 0.011787052 -0.0042621544 0.0040916862 -13.251943 3612623.1 3612623.1 3612623.2 0.011787052 -0.0042621544 0.0040916862 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.809965e-07 -4.8087654e-07 -4.8087655e-07) to (5.0842883 5.0830204 5.0830204) with tilt (-5.8084116e-15 -2.5442983e-15 -1.2571185e-15) triclinic box = (-4.809965e-07 -4.8099649e-07 -4.8087655e-07) to (5.0842883 5.0842883 5.0830204) with tilt (-5.8084116e-15 -2.5442983e-15 -1.2571185e-15) triclinic box = (-4.809965e-07 -4.8099649e-07 -4.809965e-07) to (5.0842883 5.0842883 5.0842883) with tilt (-5.8084116e-15 -2.5442983e-15 -1.2571185e-15) triclinic box = (-4.809965e-07 -4.8099649e-07 -4.809965e-07) to (5.0842883 5.0842883 5.0842883) with tilt (-5.8098604e-15 -2.5442983e-15 -1.2571185e-15) triclinic box = (-4.809965e-07 -4.8099649e-07 -4.809965e-07) to (5.0842883 5.0842883 5.0842883) with tilt (-5.8098604e-15 -2.5449329e-15 -1.2571185e-15) triclinic box = (-4.809965e-07 -4.8099649e-07 -4.809965e-07) to (5.0842883 5.0842883 5.0842883) with tilt (-5.8098604e-15 -2.5449329e-15 -1.2574321e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435116 estimated absolute RMS force accuracy = 1.762046e-05 estimated relative force accuracy = 1.2236732e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0015451929 -13.250888 3606069.9 3606069.9 3606069.9 0.017249877 0.02096746 0.038200933 -13.250888 3606069.9 3606069.9 3606069.9 0.017249877 0.02096746 0.038200933 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8111645e-07 -4.8099649e-07 -4.809965e-07) to (5.0855562 5.0842883 5.0842883) with tilt (-5.8098604e-15 -2.5449329e-15 -1.2574321e-15) triclinic box = (-4.8111645e-07 -4.8111644e-07 -4.809965e-07) to (5.0855562 5.0855562 5.0842883) with tilt (-5.8098604e-15 -2.5449329e-15 -1.2574321e-15) triclinic box = (-4.8111645e-07 -4.8111644e-07 -4.8111644e-07) to (5.0855562 5.0855562 5.0855562) with tilt (-5.8098604e-15 -2.5449329e-15 -1.2574321e-15) triclinic box = (-4.8111645e-07 -4.8111644e-07 -4.8111644e-07) to (5.0855562 5.0855562 5.0855562) with tilt (-5.8113093e-15 -2.5449329e-15 -1.2574321e-15) triclinic box = (-4.8111645e-07 -4.8111644e-07 -4.8111644e-07) to (5.0855562 5.0855562 5.0855562) with tilt (-5.8113093e-15 -2.5455676e-15 -1.2574321e-15) triclinic box = (-4.8111645e-07 -4.8111644e-07 -4.8111644e-07) to (5.0855562 5.0855562 5.0855562) with tilt (-5.8113093e-15 -2.5455676e-15 -1.2577457e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434862 estimated absolute RMS force accuracy = 1.7618272e-05 estimated relative force accuracy = 1.2235212e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0015310372 -13.249821 3599531.3 3599531.3 3599531.3 0.060825818 -0.054043103 0.035810247 -13.249821 3599531.3 3599531.3 3599531.3 0.060825818 -0.054043103 0.035810247 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.812364e-07 -4.8111644e-07 -4.8111644e-07) to (5.0868241 5.0855562 5.0855562) with tilt (-5.8113093e-15 -2.5455676e-15 -1.2577457e-15) triclinic box = (-4.812364e-07 -4.8123639e-07 -4.8111644e-07) to (5.0868241 5.0868241 5.0855562) with tilt (-5.8113093e-15 -2.5455676e-15 -1.2577457e-15) triclinic box = (-4.812364e-07 -4.8123639e-07 -4.8123639e-07) to (5.0868241 5.0868241 5.0868241) with tilt (-5.8113093e-15 -2.5455676e-15 -1.2577457e-15) triclinic box = (-4.812364e-07 -4.8123639e-07 -4.8123639e-07) to (5.0868241 5.0868241 5.0868241) with tilt (-5.8127581e-15 -2.5455676e-15 -1.2577457e-15) triclinic box = (-4.812364e-07 -4.8123639e-07 -4.8123639e-07) to (5.0868241 5.0868241 5.0868241) with tilt (-5.8127581e-15 -2.5462022e-15 -1.2577457e-15) triclinic box = (-4.812364e-07 -4.8123639e-07 -4.8123639e-07) to (5.0868241 5.0868241 5.0868241) with tilt (-5.8127581e-15 -2.5462022e-15 -1.2580592e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434609 estimated absolute RMS force accuracy = 1.7616085e-05 estimated relative force accuracy = 1.2233694e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0015268746 -13.248772 3593003 3593003 3593003 -0.0094170317 -0.022954339 0.020965677 -13.248772 3593003 3593003 3593003 -0.0094170317 -0.022954339 0.020965677 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8135634e-07 -4.8123639e-07 -4.8123639e-07) to (5.088092 5.0868241 5.0868241) with tilt (-5.8127581e-15 -2.5462022e-15 -1.2580592e-15) triclinic box = (-4.8135634e-07 -4.8135634e-07 -4.8123639e-07) to (5.088092 5.088092 5.0868241) with tilt (-5.8127581e-15 -2.5462022e-15 -1.2580592e-15) triclinic box = (-4.8135634e-07 -4.8135634e-07 -4.8135634e-07) to (5.088092 5.088092 5.088092) with tilt (-5.8127581e-15 -2.5462022e-15 -1.2580592e-15) triclinic box = (-4.8135634e-07 -4.8135634e-07 -4.8135634e-07) to (5.088092 5.088092 5.088092) with tilt (-5.814207e-15 -2.5462022e-15 -1.2580592e-15) triclinic box = (-4.8135634e-07 -4.8135634e-07 -4.8135634e-07) to (5.088092 5.088092 5.088092) with tilt (-5.814207e-15 -2.5468369e-15 -1.2580592e-15) triclinic box = (-4.8135634e-07 -4.8135634e-07 -4.8135634e-07) to (5.088092 5.088092 5.088092) with tilt (-5.814207e-15 -2.5468369e-15 -1.2583728e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434355 estimated absolute RMS force accuracy = 1.7613901e-05 estimated relative force accuracy = 1.2232177e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0015632753 -13.247695 3586493.9 3586494.1 3586494 0.033272438 0.0069500828 0.030568782 -13.247695 3586493.9 3586494.1 3586494 0.033272438 0.0069500828 0.030568782 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8147629e-07 -4.8135634e-07 -4.8135634e-07) to (5.0893599 5.088092 5.088092) with tilt (-5.814207e-15 -2.5468369e-15 -1.2583728e-15) triclinic box = (-4.8147629e-07 -4.8147629e-07 -4.8135634e-07) to (5.0893599 5.0893599 5.088092) with tilt (-5.814207e-15 -2.5468369e-15 -1.2583728e-15) triclinic box = (-4.8147629e-07 -4.8147629e-07 -4.8147629e-07) to (5.0893599 5.0893599 5.0893599) with tilt (-5.814207e-15 -2.5468369e-15 -1.2583728e-15) triclinic box = (-4.8147629e-07 -4.8147629e-07 -4.8147629e-07) to (5.0893599 5.0893599 5.0893599) with tilt (-5.8156558e-15 -2.5468369e-15 -1.2583728e-15) triclinic box = (-4.8147629e-07 -4.8147629e-07 -4.8147629e-07) to (5.0893599 5.0893599 5.0893599) with tilt (-5.8156558e-15 -2.5474715e-15 -1.2583728e-15) triclinic box = (-4.8147629e-07 -4.8147629e-07 -4.8147629e-07) to (5.0893599 5.0893599 5.0893599) with tilt (-5.8156558e-15 -2.5474715e-15 -1.2586864e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434102 estimated absolute RMS force accuracy = 1.7611718e-05 estimated relative force accuracy = 1.2230661e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0015966546 -13.246632 3579991 3579990.9 3579990.9 -0.051845692 0.011366044 -0.038310118 -13.246632 3579991 3579990.9 3579990.9 -0.051845692 0.011366044 -0.038310118 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8159624e-07 -4.8147629e-07 -4.8147629e-07) to (5.0906278 5.0893599 5.0893599) with tilt (-5.8156558e-15 -2.5474715e-15 -1.2586864e-15) triclinic box = (-4.8159624e-07 -4.8159624e-07 -4.8147629e-07) to (5.0906278 5.0906278 5.0893599) with tilt (-5.8156558e-15 -2.5474715e-15 -1.2586864e-15) triclinic box = (-4.8159624e-07 -4.8159624e-07 -4.8159624e-07) to (5.0906278 5.0906278 5.0906278) with tilt (-5.8156558e-15 -2.5474715e-15 -1.2586864e-15) triclinic box = (-4.8159624e-07 -4.8159624e-07 -4.8159624e-07) to (5.0906278 5.0906278 5.0906278) with tilt (-5.8171047e-15 -2.5474715e-15 -1.2586864e-15) triclinic box = (-4.8159624e-07 -4.8159624e-07 -4.8159624e-07) to (5.0906278 5.0906278 5.0906278) with tilt (-5.8171047e-15 -2.5481062e-15 -1.2586864e-15) triclinic box = (-4.8159624e-07 -4.8159624e-07 -4.8159624e-07) to (5.0906278 5.0906278 5.0906278) with tilt (-5.8171047e-15 -2.5481062e-15 -1.259e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433848 estimated absolute RMS force accuracy = 1.7609537e-05 estimated relative force accuracy = 1.2229147e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016296896 -13.245563 3573503.4 3573503.3 3573503.3 0.0074104737 0.0060031037 -0.051148999 -13.245563 3573503.4 3573503.3 3573503.3 0.0074104737 0.0060031037 -0.051148999 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8171619e-07 -4.8159624e-07 -4.8159624e-07) to (5.0918957 5.0906278 5.0906278) with tilt (-5.8171047e-15 -2.5481062e-15 -1.259e-15) triclinic box = (-4.8171619e-07 -4.8171619e-07 -4.8159624e-07) to (5.0918957 5.0918957 5.0906278) with tilt (-5.8171047e-15 -2.5481062e-15 -1.259e-15) triclinic box = (-4.8171619e-07 -4.8171619e-07 -4.8171619e-07) to (5.0918957 5.0918957 5.0918957) with tilt (-5.8171047e-15 -2.5481062e-15 -1.259e-15) triclinic box = (-4.8171619e-07 -4.8171619e-07 -4.8171619e-07) to (5.0918957 5.0918957 5.0918957) with tilt (-5.8185535e-15 -2.5481062e-15 -1.259e-15) triclinic box = (-4.8171619e-07 -4.8171619e-07 -4.8171619e-07) to (5.0918957 5.0918957 5.0918957) with tilt (-5.8185535e-15 -2.5487408e-15 -1.259e-15) triclinic box = (-4.8171619e-07 -4.8171619e-07 -4.8171619e-07) to (5.0918957 5.0918957 5.0918957) with tilt (-5.8185535e-15 -2.5487408e-15 -1.2593135e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433595 estimated absolute RMS force accuracy = 1.7607358e-05 estimated relative force accuracy = 1.2227634e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016633822 -13.244475 3567030.7 3567030.5 3567030.6 0.0014909894 0.055435371 -0.024653475 -13.244475 3567030.7 3567030.5 3567030.6 0.0014909894 0.055435371 -0.024653475 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8183614e-07 -4.8171619e-07 -4.8171619e-07) to (5.0931636 5.0918957 5.0918957) with tilt (-5.8185535e-15 -2.5487408e-15 -1.2593135e-15) triclinic box = (-4.8183614e-07 -4.8183614e-07 -4.8171619e-07) to (5.0931636 5.0931636 5.0918957) with tilt (-5.8185535e-15 -2.5487408e-15 -1.2593135e-15) triclinic box = (-4.8183614e-07 -4.8183614e-07 -4.8183614e-07) to (5.0931636 5.0931636 5.0931636) with tilt (-5.8185535e-15 -2.5487408e-15 -1.2593135e-15) triclinic box = (-4.8183614e-07 -4.8183614e-07 -4.8183614e-07) to (5.0931636 5.0931636 5.0931636) with tilt (-5.8200023e-15 -2.5487408e-15 -1.2593135e-15) triclinic box = (-4.8183614e-07 -4.8183614e-07 -4.8183614e-07) to (5.0931636 5.0931636 5.0931636) with tilt (-5.8200023e-15 -2.5493755e-15 -1.2593135e-15) triclinic box = (-4.8183614e-07 -4.8183614e-07 -4.8183614e-07) to (5.0931636 5.0931636 5.0931636) with tilt (-5.8200023e-15 -2.5493755e-15 -1.2596271e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433342 estimated absolute RMS force accuracy = 1.7605181e-05 estimated relative force accuracy = 1.2226122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0016988665 -13.243427 3560564 3560564 3560563.9 -0.014576881 0.015988164 -0.036957743 -13.243427 3560564 3560564 3560563.9 -0.014576881 0.015988164 -0.036957743 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67656 ave 67656 max 67656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67656 Ave neighs/atom = 3382.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8195609e-07 -4.8183614e-07 -4.8183614e-07) to (5.0944315 5.0931636 5.0931636) with tilt (-5.8200023e-15 -2.5493755e-15 -1.2596271e-15) triclinic box = (-4.8195609e-07 -4.8195609e-07 -4.8183614e-07) to (5.0944315 5.0944315 5.0931636) with tilt (-5.8200023e-15 -2.5493755e-15 -1.2596271e-15) triclinic box = (-4.8195609e-07 -4.8195609e-07 -4.8195609e-07) to (5.0944315 5.0944315 5.0944315) with tilt (-5.8200023e-15 -2.5493755e-15 -1.2596271e-15) triclinic box = (-4.8195609e-07 -4.8195609e-07 -4.8195609e-07) to (5.0944315 5.0944315 5.0944315) with tilt (-5.8214512e-15 -2.5493755e-15 -1.2596271e-15) triclinic box = (-4.8195609e-07 -4.8195609e-07 -4.8195609e-07) to (5.0944315 5.0944315 5.0944315) with tilt (-5.8214512e-15 -2.5500101e-15 -1.2596271e-15) triclinic box = (-4.8195609e-07 -4.8195609e-07 -4.8195609e-07) to (5.0944315 5.0944315 5.0944315) with tilt (-5.8214512e-15 -2.5500101e-15 -1.2599407e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433088 estimated absolute RMS force accuracy = 1.7603006e-05 estimated relative force accuracy = 1.2224611e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0017343893 -13.242335 3554115.6 3554115.6 3554115.6 -0.028068349 0.078676285 -0.00074574411 -13.242335 3554115.6 3554115.6 3554115.6 -0.028068349 0.078676285 -0.00074574411 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67656 ave 67656 max 67656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67656 Ave neighs/atom = 3382.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8207604e-07 -4.8195609e-07 -4.8195609e-07) to (5.0956994 5.0944315 5.0944315) with tilt (-5.8214512e-15 -2.5500101e-15 -1.2599407e-15) triclinic box = (-4.8207604e-07 -4.8207604e-07 -4.8195609e-07) to (5.0956994 5.0956994 5.0944315) with tilt (-5.8214512e-15 -2.5500101e-15 -1.2599407e-15) triclinic box = (-4.8207604e-07 -4.8207604e-07 -4.8207604e-07) to (5.0956994 5.0956994 5.0956994) with tilt (-5.8214512e-15 -2.5500101e-15 -1.2599407e-15) triclinic box = (-4.8207604e-07 -4.8207604e-07 -4.8207604e-07) to (5.0956994 5.0956994 5.0956994) with tilt (-5.8229e-15 -2.5500101e-15 -1.2599407e-15) triclinic box = (-4.8207604e-07 -4.8207604e-07 -4.8207604e-07) to (5.0956994 5.0956994 5.0956994) with tilt (-5.8229e-15 -2.5506448e-15 -1.2599407e-15) triclinic box = (-4.8207604e-07 -4.8207604e-07 -4.8207604e-07) to (5.0956994 5.0956994 5.0956994) with tilt (-5.8229e-15 -2.5506448e-15 -1.2602543e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432835 estimated absolute RMS force accuracy = 1.7600833e-05 estimated relative force accuracy = 1.2223102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.0017687075 -13.241247 3547680.9 3547680.9 3547680.9 0.0034475631 -0.038170425 -0.057228827 -13.241247 3547680.9 3547680.9 3547680.9 0.0034475631 -0.038170425 -0.057228827 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8219599e-07 -4.8207604e-07 -4.8207604e-07) to (5.0969673 5.0956994 5.0956994) with tilt (-5.8229e-15 -2.5506448e-15 -1.2602543e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8207604e-07) to (5.0969673 5.0969673 5.0956994) with tilt (-5.8229e-15 -2.5506448e-15 -1.2602543e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8229e-15 -2.5506448e-15 -1.2602543e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5506448e-15 -1.2602543e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5512794e-15 -1.2602543e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5512794e-15 -1.2605678e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432582 estimated absolute RMS force accuracy = 1.7598662e-05 estimated relative force accuracy = 1.2221594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0.001800622 -13.240161 3541257.8 3541257.8 3541257.9 -0.0011288762 -0.006705052 0.024717746 -13.240161 3541257.8 3541257.8 3541257.9 -0.0011288762 -0.006705052 0.024717746 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3541257.8439330277033 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5512794e-15 -1.2605678e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5512794e-15 -1.2605678e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5512794e-15 -1.2605678e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5512794e-15 -1.2605678e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5512794e-15 -1.2605678e-15) triclinic box = (-4.8219599e-07 -4.8219599e-07 -4.8219599e-07) to (5.0969673 5.0969673 5.0969673) with tilt (-5.8243489e-15 -2.5512794e-15 -1.2605678e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432582 estimated absolute RMS force accuracy = 1.7598662e-05 estimated relative force accuracy = 1.2221594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 403 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 403 0 -13.240161 3541257.8 3541257.8 3541257.9 -0.0011288775 -0.0067050516 0.024717747 -13.240161 3541257.8 3541257.8 3541257.9 -0.0011288775 -0.0067050516 0.024717747 406 0 -13.240162 3541256.2 3541256.2 3541256.2 -0.028408976 -0.016770765 0.0065452482 -13.240162 3541256.2 3541256.2 3541256.2 -0.028408976 -0.016770765 0.0065452482 Loop time of 0.119727 on 1 procs for 3 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.2401611667386 -13.2401623485362 -13.2401623485362 Force two-norm initial, final = 506.92471 506.92453 Force max component initial, final = 292.67312 292.67301 Final line search alpha, max atom move = 6.5169952e-13 1.9073486e-10 Iterations, force evaluations = 3 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10527 | 0.10527 | 0.10527 | 0.0 | 87.92 Bond | 1.6468e-05 | 1.6468e-05 | 1.6468e-05 | 0.0 | 0.01 Kspace | 0.00025022 | 0.00025022 | 0.00025022 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059844 | 0.0059844 | 0.0059844 | 0.0 | 5.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.263e-06 | 9.263e-06 | 9.263e-06 | 0.0 | 0.01 Other | | 0.008198 | | | 6.85 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432582 estimated absolute RMS force accuracy = 1.7598661e-05 estimated relative force accuracy = 1.2221594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 406 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 406 0.0018011661 -13.240162 3541256 3541256.1 3541256.1 -0.02843108 -0.01678698 0.006542222 -13.240162 3541256 3541256.1 3541256.1 -0.02843108 -0.01678698 0.006542222 433 0.0017116635 -13.240164 3541256.9 3541257 3541256.9 0.017871127 -0.0033480867 0.014459893 -13.240164 3541256.9 3541257 3541256.9 0.017871127 -0.0033480867 0.014459893 Loop time of 0.0612178 on 1 procs for 27 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.24016234854 -13.2401629871459 -13.2401636694967 Force two-norm initial, final = 0.011181416 0.009954098 Force max component initial, final = 0.0018011661 0.0017116635 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057468 | 0.057468 | 0.057468 | 0.0 | 93.87 Bond | 1.3067e-05 | 1.3067e-05 | 1.3067e-05 | 0.0 | 0.02 Kspace | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033317 | 0.0033317 | 0.0033317 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002687 | | | 0.44 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (-6.0456782e-07 -6.0760584e-07 -6.0760585e-07) to (5.0714826 5.0969674 5.0969674) with tilt (-5.9077133e-15 -3.0119946e-15 4.7576002e-16) triclinic box = (-6.0456782e-07 -6.0456781e-07 -6.0760585e-07) to (5.0714826 5.0714826 5.0969674) with tilt (-5.9077133e-15 -3.0119946e-15 4.7576002e-16) triclinic box = (-6.0456782e-07 -6.0456781e-07 -6.0456782e-07) to (5.0714826 5.0714826 5.0714826) with tilt (-5.9077133e-15 -3.0119946e-15 4.7576002e-16) triclinic box = (-6.0456782e-07 -6.0456781e-07 -6.0456782e-07) to (5.0714826 5.0714826 5.0714826) with tilt (-5.8781747e-15 -3.0119946e-15 4.7576002e-16) triclinic box = (-6.0456782e-07 -6.0456781e-07 -6.0456782e-07) to (5.0714826 5.0714826 5.0714826) with tilt (-5.8781747e-15 -2.9969346e-15 4.7576002e-16) triclinic box = (-6.0456782e-07 -6.0456781e-07 -6.0456782e-07) to (5.0714826 5.0714826 5.0714826) with tilt (-5.8781747e-15 -2.9969346e-15 4.7338122e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843768 estimated absolute RMS force accuracy = 1.764267e-05 estimated relative force accuracy = 1.2252156e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.002001573 -13.261424 3672858.5 3672858.5 3672858.5 -0.025842347 0.017749554 0.0055998757 -13.261424 3672858.5 3672858.5 3672858.5 -0.025842347 0.017749554 0.0055998757 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68232 ave 68232 max 68232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68232 Ave neighs/atom = 3411.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0471972e-07 -6.0456781e-07 -6.0456782e-07) to (5.0727568 5.0714826 5.0714826) with tilt (-5.8781747e-15 -2.9969346e-15 4.7338122e-16) triclinic box = (-6.0471972e-07 -6.0471972e-07 -6.0456782e-07) to (5.0727568 5.0727568 5.0714826) with tilt (-5.8781747e-15 -2.9969346e-15 4.7338122e-16) triclinic box = (-6.0471972e-07 -6.0471972e-07 -6.0471972e-07) to (5.0727568 5.0727568 5.0727568) with tilt (-5.8781747e-15 -2.9969346e-15 4.7338122e-16) triclinic box = (-6.0471972e-07 -6.0471972e-07 -6.0471972e-07) to (5.0727568 5.0727568 5.0727568) with tilt (-5.8796517e-15 -2.9969346e-15 4.7338122e-16) triclinic box = (-6.0471972e-07 -6.0471972e-07 -6.0471972e-07) to (5.0727568 5.0727568 5.0727568) with tilt (-5.8796517e-15 -2.9976876e-15 4.7338122e-16) triclinic box = (-6.0471972e-07 -6.0471972e-07 -6.0471972e-07) to (5.0727568 5.0727568 5.0727568) with tilt (-5.8796517e-15 -2.9976876e-15 4.7350016e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437425 estimated absolute RMS force accuracy = 1.7640451e-05 estimated relative force accuracy = 1.2250615e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0019875449 -13.260381 3666153.8 3666153.9 3666153.9 -0.0084475405 -0.018132136 -0.01379477 -13.260381 3666153.8 3666153.9 3666153.9 -0.0084475405 -0.018132136 -0.01379477 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68136 ave 68136 max 68136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68136 Ave neighs/atom = 3406.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0487162e-07 -6.0471972e-07 -6.0471972e-07) to (5.0740311 5.0727568 5.0727568) with tilt (-5.8796517e-15 -2.9976876e-15 4.7350016e-16) triclinic box = (-6.0487162e-07 -6.0487162e-07 -6.0471972e-07) to (5.0740311 5.0740311 5.0727568) with tilt (-5.8796517e-15 -2.9976876e-15 4.7350016e-16) triclinic box = (-6.0487162e-07 -6.0487162e-07 -6.0487162e-07) to (5.0740311 5.0740311 5.0740311) with tilt (-5.8796517e-15 -2.9976876e-15 4.7350016e-16) triclinic box = (-6.0487162e-07 -6.0487162e-07 -6.0487162e-07) to (5.0740311 5.0740311 5.0740311) with tilt (-5.8811286e-15 -2.9976876e-15 4.7350016e-16) triclinic box = (-6.0487162e-07 -6.0487162e-07 -6.0487162e-07) to (5.0740311 5.0740311 5.0740311) with tilt (-5.8811286e-15 -2.9984406e-15 4.7350016e-16) triclinic box = (-6.0487162e-07 -6.0487162e-07 -6.0487162e-07) to (5.0740311 5.0740311 5.0740311) with tilt (-5.8811286e-15 -2.9984406e-15 4.736191e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437169 estimated absolute RMS force accuracy = 1.7638234e-05 estimated relative force accuracy = 1.2249076e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0019732997 -13.25936 3659459.1 3659459.1 3659459.1 0.028449448 0.045901467 0.014145973 -13.25936 3659459.1 3659459.1 3659459.1 0.028449448 0.045901467 0.014145973 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68136 ave 68136 max 68136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68136 Ave neighs/atom = 3406.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0502352e-07 -6.0487162e-07 -6.0487162e-07) to (5.0753053 5.0740311 5.0740311) with tilt (-5.8811286e-15 -2.9984406e-15 4.736191e-16) triclinic box = (-6.0502352e-07 -6.0502352e-07 -6.0487162e-07) to (5.0753053 5.0753053 5.0740311) with tilt (-5.8811286e-15 -2.9984406e-15 4.736191e-16) triclinic box = (-6.0502352e-07 -6.0502352e-07 -6.0502352e-07) to (5.0753053 5.0753053 5.0753053) with tilt (-5.8811286e-15 -2.9984406e-15 4.736191e-16) triclinic box = (-6.0502352e-07 -6.0502352e-07 -6.0502352e-07) to (5.0753053 5.0753053 5.0753053) with tilt (-5.8826055e-15 -2.9984406e-15 4.736191e-16) triclinic box = (-6.0502352e-07 -6.0502352e-07 -6.0502352e-07) to (5.0753053 5.0753053 5.0753053) with tilt (-5.8826055e-15 -2.9991936e-15 4.736191e-16) triclinic box = (-6.0502352e-07 -6.0502352e-07 -6.0502352e-07) to (5.0753053 5.0753053 5.0753053) with tilt (-5.8826055e-15 -2.9991936e-15 4.7373804e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436914 estimated absolute RMS force accuracy = 1.7636019e-05 estimated relative force accuracy = 1.2247538e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0019574626 -13.258303 3652784.9 3652784.8 3652784.8 0.020962972 0.094647614 0.0070029342 -13.258303 3652784.9 3652784.8 3652784.8 0.020962972 0.094647614 0.0070029342 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0517542e-07 -6.0502352e-07 -6.0502352e-07) to (5.0765796 5.0753053 5.0753053) with tilt (-5.8826055e-15 -2.9991936e-15 4.7373804e-16) triclinic box = (-6.0517542e-07 -6.0517542e-07 -6.0502352e-07) to (5.0765796 5.0765796 5.0753053) with tilt (-5.8826055e-15 -2.9991936e-15 4.7373804e-16) triclinic box = (-6.0517542e-07 -6.0517542e-07 -6.0517542e-07) to (5.0765796 5.0765796 5.0765796) with tilt (-5.8826055e-15 -2.9991936e-15 4.7373804e-16) triclinic box = (-6.0517542e-07 -6.0517542e-07 -6.0517542e-07) to (5.0765796 5.0765796 5.0765796) with tilt (-5.8840824e-15 -2.9991936e-15 4.7373804e-16) triclinic box = (-6.0517542e-07 -6.0517542e-07 -6.0517542e-07) to (5.0765796 5.0765796 5.0765796) with tilt (-5.8840824e-15 -2.9999466e-15 4.7373804e-16) triclinic box = (-6.0517542e-07 -6.0517542e-07 -6.0517542e-07) to (5.0765796 5.0765796 5.0765796) with tilt (-5.8840824e-15 -2.9999466e-15 4.7385698e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436659 estimated absolute RMS force accuracy = 1.7633806e-05 estimated relative force accuracy = 1.2246001e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0019442751 -13.257253 3646120.4 3646120.4 3646120.4 -0.019878862 -0.011388565 -0.012300828 -13.257253 3646120.4 3646120.4 3646120.4 -0.019878862 -0.011388565 -0.012300828 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0532733e-07 -6.0517542e-07 -6.0517542e-07) to (5.0778538 5.0765796 5.0765796) with tilt (-5.8840824e-15 -2.9999466e-15 4.7385698e-16) triclinic box = (-6.0532733e-07 -6.0532732e-07 -6.0517542e-07) to (5.0778538 5.0778538 5.0765796) with tilt (-5.8840824e-15 -2.9999466e-15 4.7385698e-16) triclinic box = (-6.0532733e-07 -6.0532732e-07 -6.0532733e-07) to (5.0778538 5.0778538 5.0778538) with tilt (-5.8840824e-15 -2.9999466e-15 4.7385698e-16) triclinic box = (-6.0532733e-07 -6.0532732e-07 -6.0532733e-07) to (5.0778538 5.0778538 5.0778538) with tilt (-5.8855594e-15 -2.9999466e-15 4.7385698e-16) triclinic box = (-6.0532733e-07 -6.0532732e-07 -6.0532733e-07) to (5.0778538 5.0778538 5.0778538) with tilt (-5.8855594e-15 -3.0006996e-15 4.7385698e-16) triclinic box = (-6.0532733e-07 -6.0532732e-07 -6.0532733e-07) to (5.0778538 5.0778538 5.0778538) with tilt (-5.8855594e-15 -3.0006996e-15 4.7397592e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436404 estimated absolute RMS force accuracy = 1.7631595e-05 estimated relative force accuracy = 1.2244465e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0019281843 -13.256221 3639466.4 3639466.4 3639466.4 0.015798417 -0.0089116068 -0.0092486928 -13.256221 3639466.4 3639466.4 3639466.4 0.015798417 -0.0089116068 -0.0092486928 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0547923e-07 -6.0532732e-07 -6.0532733e-07) to (5.079128 5.0778538 5.0778538) with tilt (-5.8855594e-15 -3.0006996e-15 4.7397592e-16) triclinic box = (-6.0547923e-07 -6.0547922e-07 -6.0532733e-07) to (5.079128 5.079128 5.0778538) with tilt (-5.8855594e-15 -3.0006996e-15 4.7397592e-16) triclinic box = (-6.0547923e-07 -6.0547922e-07 -6.0547923e-07) to (5.079128 5.079128 5.079128) with tilt (-5.8855594e-15 -3.0006996e-15 4.7397592e-16) triclinic box = (-6.0547923e-07 -6.0547922e-07 -6.0547923e-07) to (5.079128 5.079128 5.079128) with tilt (-5.8870363e-15 -3.0006996e-15 4.7397592e-16) triclinic box = (-6.0547923e-07 -6.0547922e-07 -6.0547923e-07) to (5.079128 5.079128 5.079128) with tilt (-5.8870363e-15 -3.0014526e-15 4.7397592e-16) triclinic box = (-6.0547923e-07 -6.0547922e-07 -6.0547923e-07) to (5.079128 5.079128 5.079128) with tilt (-5.8870363e-15 -3.0014526e-15 4.7409486e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436148 estimated absolute RMS force accuracy = 1.7629386e-05 estimated relative force accuracy = 1.2242931e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0019127692 -13.255162 3632832.7 3632832.8 3632832.7 -0.011003513 0.027003618 0.0066779582 -13.255162 3632832.7 3632832.8 3632832.7 -0.011003513 0.027003618 0.0066779582 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68040 ave 68040 max 68040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68040 Ave neighs/atom = 3402 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0563113e-07 -6.0547922e-07 -6.0547923e-07) to (5.0804023 5.079128 5.079128) with tilt (-5.8870363e-15 -3.0014526e-15 4.7409486e-16) triclinic box = (-6.0563113e-07 -6.0563112e-07 -6.0547923e-07) to (5.0804023 5.0804023 5.079128) with tilt (-5.8870363e-15 -3.0014526e-15 4.7409486e-16) triclinic box = (-6.0563113e-07 -6.0563112e-07 -6.0563113e-07) to (5.0804023 5.0804023 5.0804023) with tilt (-5.8870363e-15 -3.0014526e-15 4.7409486e-16) triclinic box = (-6.0563113e-07 -6.0563112e-07 -6.0563113e-07) to (5.0804023 5.0804023 5.0804023) with tilt (-5.8885132e-15 -3.0014526e-15 4.7409486e-16) triclinic box = (-6.0563113e-07 -6.0563112e-07 -6.0563113e-07) to (5.0804023 5.0804023 5.0804023) with tilt (-5.8885132e-15 -3.0022056e-15 4.7409486e-16) triclinic box = (-6.0563113e-07 -6.0563112e-07 -6.0563113e-07) to (5.0804023 5.0804023 5.0804023) with tilt (-5.8885132e-15 -3.0022056e-15 4.742138e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435893 estimated absolute RMS force accuracy = 1.7627179e-05 estimated relative force accuracy = 1.2241398e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.001899287 -13.254112 3626196.1 3626196.1 3626196 -0.06173158 -0.018889571 -0.0059991568 -13.254112 3626196.1 3626196.1 3626196 -0.06173158 -0.018889571 -0.0059991568 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0578303e-07 -6.0563112e-07 -6.0563113e-07) to (5.0816765 5.0804023 5.0804023) with tilt (-5.8885132e-15 -3.0022056e-15 4.742138e-16) triclinic box = (-6.0578303e-07 -6.0578303e-07 -6.0563113e-07) to (5.0816765 5.0816765 5.0804023) with tilt (-5.8885132e-15 -3.0022056e-15 4.742138e-16) triclinic box = (-6.0578303e-07 -6.0578303e-07 -6.0578303e-07) to (5.0816765 5.0816765 5.0816765) with tilt (-5.8885132e-15 -3.0022056e-15 4.742138e-16) triclinic box = (-6.0578303e-07 -6.0578303e-07 -6.0578303e-07) to (5.0816765 5.0816765 5.0816765) with tilt (-5.8899902e-15 -3.0022056e-15 4.742138e-16) triclinic box = (-6.0578303e-07 -6.0578303e-07 -6.0578303e-07) to (5.0816765 5.0816765 5.0816765) with tilt (-5.8899902e-15 -3.0029586e-15 4.742138e-16) triclinic box = (-6.0578303e-07 -6.0578303e-07 -6.0578303e-07) to (5.0816765 5.0816765 5.0816765) with tilt (-5.8899902e-15 -3.0029586e-15 4.7433274e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435638 estimated absolute RMS force accuracy = 1.7624974e-05 estimated relative force accuracy = 1.2239867e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0018843806 -13.253052 3619585.1 3619585 3619585.1 0.0093408012 -0.017006235 -0.012693806 -13.253052 3619585.1 3619585 3619585.1 0.0093408012 -0.017006235 -0.012693806 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19410 ave 19410 max 19410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0593493e-07 -6.0578303e-07 -6.0578303e-07) to (5.0829508 5.0816765 5.0816765) with tilt (-5.8899902e-15 -3.0029586e-15 4.7433274e-16) triclinic box = (-6.0593493e-07 -6.0593493e-07 -6.0578303e-07) to (5.0829508 5.0829508 5.0816765) with tilt (-5.8899902e-15 -3.0029586e-15 4.7433274e-16) triclinic box = (-6.0593493e-07 -6.0593493e-07 -6.0593493e-07) to (5.0829508 5.0829508 5.0829508) with tilt (-5.8899902e-15 -3.0029586e-15 4.7433274e-16) triclinic box = (-6.0593493e-07 -6.0593493e-07 -6.0593493e-07) to (5.0829508 5.0829508 5.0829508) with tilt (-5.8914671e-15 -3.0029586e-15 4.7433274e-16) triclinic box = (-6.0593493e-07 -6.0593493e-07 -6.0593493e-07) to (5.0829508 5.0829508 5.0829508) with tilt (-5.8914671e-15 -3.0037116e-15 4.7433274e-16) triclinic box = (-6.0593493e-07 -6.0593493e-07 -6.0593493e-07) to (5.0829508 5.0829508 5.0829508) with tilt (-5.8914671e-15 -3.0037116e-15 4.7445168e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435383 estimated absolute RMS force accuracy = 1.762277e-05 estimated relative force accuracy = 1.2238337e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0018689494 -13.252005 3612982.9 3612982.9 3612982.9 0.011046638 0.021083381 0.02595655 -13.252005 3612982.9 3612982.9 3612982.9 0.011046638 0.021083381 0.02595655 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0608683e-07 -6.0593493e-07 -6.0593493e-07) to (5.084225 5.0829508 5.0829508) with tilt (-5.8914671e-15 -3.0037116e-15 4.7445168e-16) triclinic box = (-6.0608683e-07 -6.0608683e-07 -6.0593493e-07) to (5.084225 5.084225 5.0829508) with tilt (-5.8914671e-15 -3.0037116e-15 4.7445168e-16) triclinic box = (-6.0608683e-07 -6.0608683e-07 -6.0608683e-07) to (5.084225 5.084225 5.084225) with tilt (-5.8914671e-15 -3.0037116e-15 4.7445168e-16) triclinic box = (-6.0608683e-07 -6.0608683e-07 -6.0608683e-07) to (5.084225 5.084225 5.084225) with tilt (-5.892944e-15 -3.0037116e-15 4.7445168e-16) triclinic box = (-6.0608683e-07 -6.0608683e-07 -6.0608683e-07) to (5.084225 5.084225 5.084225) with tilt (-5.892944e-15 -3.0044646e-15 4.7445168e-16) triclinic box = (-6.0608683e-07 -6.0608683e-07 -6.0608683e-07) to (5.084225 5.084225 5.084225) with tilt (-5.892944e-15 -3.0044646e-15 4.7457062e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435128 estimated absolute RMS force accuracy = 1.7620569e-05 estimated relative force accuracy = 1.2236808e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0018550346 -13.250939 3606397.2 3606397.3 3606397.2 -0.018490146 0.056977671 -0.024422045 -13.250939 3606397.2 3606397.3 3606397.2 -0.018490146 0.056977671 -0.024422045 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0623873e-07 -6.0608683e-07 -6.0608683e-07) to (5.0854992 5.084225 5.084225) with tilt (-5.892944e-15 -3.0044646e-15 4.7457062e-16) triclinic box = (-6.0623873e-07 -6.0623873e-07 -6.0608683e-07) to (5.0854992 5.0854992 5.084225) with tilt (-5.892944e-15 -3.0044646e-15 4.7457062e-16) triclinic box = (-6.0623873e-07 -6.0623873e-07 -6.0623873e-07) to (5.0854992 5.0854992 5.0854992) with tilt (-5.892944e-15 -3.0044646e-15 4.7457062e-16) triclinic box = (-6.0623873e-07 -6.0623873e-07 -6.0623873e-07) to (5.0854992 5.0854992 5.0854992) with tilt (-5.8944209e-15 -3.0044646e-15 4.7457062e-16) triclinic box = (-6.0623873e-07 -6.0623873e-07 -6.0623873e-07) to (5.0854992 5.0854992 5.0854992) with tilt (-5.8944209e-15 -3.0052176e-15 4.7457062e-16) triclinic box = (-6.0623873e-07 -6.0623873e-07 -6.0623873e-07) to (5.0854992 5.0854992 5.0854992) with tilt (-5.8944209e-15 -3.0052176e-15 4.7468956e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434873 estimated absolute RMS force accuracy = 1.761837e-05 estimated relative force accuracy = 1.2235281e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0018400299 -13.249869 3599824.9 3599825 3599824.9 -0.018786875 -0.030686865 -0.015290536 -13.249869 3599824.9 3599825 3599824.9 -0.018786875 -0.030686865 -0.015290536 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67944 ave 67944 max 67944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67944 Ave neighs/atom = 3397.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0639064e-07 -6.0623873e-07 -6.0623873e-07) to (5.0867735 5.0854992 5.0854992) with tilt (-5.8944209e-15 -3.0052176e-15 4.7468956e-16) triclinic box = (-6.0639064e-07 -6.0639063e-07 -6.0623873e-07) to (5.0867735 5.0867735 5.0854992) with tilt (-5.8944209e-15 -3.0052176e-15 4.7468956e-16) triclinic box = (-6.0639064e-07 -6.0639063e-07 -6.0639064e-07) to (5.0867735 5.0867735 5.0867735) with tilt (-5.8944209e-15 -3.0052176e-15 4.7468956e-16) triclinic box = (-6.0639064e-07 -6.0639063e-07 -6.0639064e-07) to (5.0867735 5.0867735 5.0867735) with tilt (-5.8958979e-15 -3.0052176e-15 4.7468956e-16) triclinic box = (-6.0639064e-07 -6.0639063e-07 -6.0639064e-07) to (5.0867735 5.0867735 5.0867735) with tilt (-5.8958979e-15 -3.0059706e-15 4.7468956e-16) triclinic box = (-6.0639064e-07 -6.0639063e-07 -6.0639064e-07) to (5.0867735 5.0867735 5.0867735) with tilt (-5.8958979e-15 -3.0059706e-15 4.748085e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434619 estimated absolute RMS force accuracy = 1.7616172e-05 estimated relative force accuracy = 1.2233754e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.001826125 -13.248817 3593263.3 3593263.3 3593263.1 0.036235828 0.063237918 0.069022422 -13.248817 3593263.3 3593263.3 3593263.1 0.036235828 0.063237918 0.069022422 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0654254e-07 -6.0639063e-07 -6.0639064e-07) to (5.0880477 5.0867735 5.0867735) with tilt (-5.8958979e-15 -3.0059706e-15 4.748085e-16) triclinic box = (-6.0654254e-07 -6.0654253e-07 -6.0639064e-07) to (5.0880477 5.0880477 5.0867735) with tilt (-5.8958979e-15 -3.0059706e-15 4.748085e-16) triclinic box = (-6.0654254e-07 -6.0654253e-07 -6.0654254e-07) to (5.0880477 5.0880477 5.0880477) with tilt (-5.8958979e-15 -3.0059706e-15 4.748085e-16) triclinic box = (-6.0654254e-07 -6.0654253e-07 -6.0654254e-07) to (5.0880477 5.0880477 5.0880477) with tilt (-5.8973748e-15 -3.0059706e-15 4.748085e-16) triclinic box = (-6.0654254e-07 -6.0654253e-07 -6.0654254e-07) to (5.0880477 5.0880477 5.0880477) with tilt (-5.8973748e-15 -3.0067236e-15 4.748085e-16) triclinic box = (-6.0654254e-07 -6.0654253e-07 -6.0654254e-07) to (5.0880477 5.0880477 5.0880477) with tilt (-5.8973748e-15 -3.0067236e-15 4.7492744e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434364 estimated absolute RMS force accuracy = 1.7613977e-05 estimated relative force accuracy = 1.223223e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0018120745 -13.247731 3586721.7 3586721.8 3586721.7 -0.025808386 -0.019412798 0.0088564017 -13.247731 3586721.7 3586721.8 3586721.7 -0.025808386 -0.019412798 0.0088564017 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0669444e-07 -6.0654253e-07 -6.0654254e-07) to (5.089322 5.0880477 5.0880477) with tilt (-5.8973748e-15 -3.0067236e-15 4.7492744e-16) triclinic box = (-6.0669444e-07 -6.0669443e-07 -6.0654254e-07) to (5.089322 5.089322 5.0880477) with tilt (-5.8973748e-15 -3.0067236e-15 4.7492744e-16) triclinic box = (-6.0669444e-07 -6.0669443e-07 -6.0669444e-07) to (5.089322 5.089322 5.089322) with tilt (-5.8973748e-15 -3.0067236e-15 4.7492744e-16) triclinic box = (-6.0669444e-07 -6.0669443e-07 -6.0669444e-07) to (5.089322 5.089322 5.089322) with tilt (-5.8988517e-15 -3.0067236e-15 4.7492744e-16) triclinic box = (-6.0669444e-07 -6.0669443e-07 -6.0669444e-07) to (5.089322 5.089322 5.089322) with tilt (-5.8988517e-15 -3.0074766e-15 4.7492744e-16) triclinic box = (-6.0669444e-07 -6.0669443e-07 -6.0669444e-07) to (5.089322 5.089322 5.089322) with tilt (-5.8988517e-15 -3.0074766e-15 4.7504638e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434109 estimated absolute RMS force accuracy = 1.7611783e-05 estimated relative force accuracy = 1.2230706e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0017998371 -13.246666 3580185.1 3580184.9 3580185 0.030920326 -0.0004048004 -0.029813945 -13.246666 3580185.1 3580184.9 3580185 0.030920326 -0.0004048004 -0.029813945 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0684634e-07 -6.0669443e-07 -6.0669444e-07) to (5.0905962 5.089322 5.089322) with tilt (-5.8988517e-15 -3.0074766e-15 4.7504638e-16) triclinic box = (-6.0684634e-07 -6.0684634e-07 -6.0669444e-07) to (5.0905962 5.0905962 5.089322) with tilt (-5.8988517e-15 -3.0074766e-15 4.7504638e-16) triclinic box = (-6.0684634e-07 -6.0684634e-07 -6.0684634e-07) to (5.0905962 5.0905962 5.0905962) with tilt (-5.8988517e-15 -3.0074766e-15 4.7504638e-16) triclinic box = (-6.0684634e-07 -6.0684634e-07 -6.0684634e-07) to (5.0905962 5.0905962 5.0905962) with tilt (-5.9003286e-15 -3.0074766e-15 4.7504638e-16) triclinic box = (-6.0684634e-07 -6.0684634e-07 -6.0684634e-07) to (5.0905962 5.0905962 5.0905962) with tilt (-5.9003286e-15 -3.0082296e-15 4.7504638e-16) triclinic box = (-6.0684634e-07 -6.0684634e-07 -6.0684634e-07) to (5.0905962 5.0905962 5.0905962) with tilt (-5.9003286e-15 -3.0082296e-15 4.7516532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433855 estimated absolute RMS force accuracy = 1.7609591e-05 estimated relative force accuracy = 1.2229184e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0017832273 -13.245595 3573664.3 3573664.3 3573664.2 0.015731138 -0.033559783 0.013519076 -13.245595 3573664.3 3573664.3 3573664.2 0.015731138 -0.033559783 0.013519076 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0699824e-07 -6.0684634e-07 -6.0684634e-07) to (5.0918705 5.0905962 5.0905962) with tilt (-5.9003286e-15 -3.0082296e-15 4.7516532e-16) triclinic box = (-6.0699824e-07 -6.0699824e-07 -6.0684634e-07) to (5.0918705 5.0918705 5.0905962) with tilt (-5.9003286e-15 -3.0082296e-15 4.7516532e-16) triclinic box = (-6.0699824e-07 -6.0699824e-07 -6.0699824e-07) to (5.0918705 5.0918705 5.0918705) with tilt (-5.9003286e-15 -3.0082296e-15 4.7516532e-16) triclinic box = (-6.0699824e-07 -6.0699824e-07 -6.0699824e-07) to (5.0918705 5.0918705 5.0918705) with tilt (-5.9018056e-15 -3.0082296e-15 4.7516532e-16) triclinic box = (-6.0699824e-07 -6.0699824e-07 -6.0699824e-07) to (5.0918705 5.0918705 5.0918705) with tilt (-5.9018056e-15 -3.0089826e-15 4.7516532e-16) triclinic box = (-6.0699824e-07 -6.0699824e-07 -6.0699824e-07) to (5.0918705 5.0918705 5.0918705) with tilt (-5.9018056e-15 -3.0089826e-15 4.7528426e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184336 estimated absolute RMS force accuracy = 1.7607401e-05 estimated relative force accuracy = 1.2227663e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0017698068 -13.244497 3567159.6 3567159.5 3567159.6 0.0056822167 -0.033807334 -0.0013121861 -13.244497 3567159.6 3567159.5 3567159.6 0.0056822167 -0.033807334 -0.0013121861 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67848 ave 67848 max 67848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67848 Ave neighs/atom = 3392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0715014e-07 -6.0699824e-07 -6.0699824e-07) to (5.0931447 5.0918705 5.0918705) with tilt (-5.9018056e-15 -3.0089826e-15 4.7528426e-16) triclinic box = (-6.0715014e-07 -6.0715014e-07 -6.0699824e-07) to (5.0931447 5.0931447 5.0918705) with tilt (-5.9018056e-15 -3.0089826e-15 4.7528426e-16) triclinic box = (-6.0715014e-07 -6.0715014e-07 -6.0715014e-07) to (5.0931447 5.0931447 5.0931447) with tilt (-5.9018056e-15 -3.0089826e-15 4.7528426e-16) triclinic box = (-6.0715014e-07 -6.0715014e-07 -6.0715014e-07) to (5.0931447 5.0931447 5.0931447) with tilt (-5.9032825e-15 -3.0089826e-15 4.7528426e-16) triclinic box = (-6.0715014e-07 -6.0715014e-07 -6.0715014e-07) to (5.0931447 5.0931447 5.0931447) with tilt (-5.9032825e-15 -3.0097356e-15 4.7528426e-16) triclinic box = (-6.0715014e-07 -6.0715014e-07 -6.0715014e-07) to (5.0931447 5.0931447 5.0931447) with tilt (-5.9032825e-15 -3.0097356e-15 4.754032e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433345 estimated absolute RMS force accuracy = 1.7605213e-05 estimated relative force accuracy = 1.2226144e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0017553368 -13.243438 3560660.8 3560660.8 3560660.8 0.016061503 0.055793427 0.019412622 -13.243438 3560660.8 3560660.8 3560660.8 0.016061503 0.055793427 0.019412622 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67656 ave 67656 max 67656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67656 Ave neighs/atom = 3382.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0730204e-07 -6.0715014e-07 -6.0715014e-07) to (5.0944189 5.0931447 5.0931447) with tilt (-5.9032825e-15 -3.0097356e-15 4.754032e-16) triclinic box = (-6.0730204e-07 -6.0730204e-07 -6.0715014e-07) to (5.0944189 5.0944189 5.0931447) with tilt (-5.9032825e-15 -3.0097356e-15 4.754032e-16) triclinic box = (-6.0730204e-07 -6.0730204e-07 -6.0730204e-07) to (5.0944189 5.0944189 5.0944189) with tilt (-5.9032825e-15 -3.0097356e-15 4.754032e-16) triclinic box = (-6.0730204e-07 -6.0730204e-07 -6.0730204e-07) to (5.0944189 5.0944189 5.0944189) with tilt (-5.9047594e-15 -3.0097356e-15 4.754032e-16) triclinic box = (-6.0730204e-07 -6.0730204e-07 -6.0730204e-07) to (5.0944189 5.0944189 5.0944189) with tilt (-5.9047594e-15 -3.0104886e-15 4.754032e-16) triclinic box = (-6.0730204e-07 -6.0730204e-07 -6.0730204e-07) to (5.0944189 5.0944189 5.0944189) with tilt (-5.9047594e-15 -3.0104886e-15 4.7552214e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433091 estimated absolute RMS force accuracy = 1.7603027e-05 estimated relative force accuracy = 1.2224626e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.001740141 -13.242345 3554180.2 3554180.1 3554180.1 -0.012240613 -0.017698695 0.0025704576 -13.242345 3554180.2 3554180.1 3554180.1 -0.012240613 -0.017698695 0.0025704576 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67656 ave 67656 max 67656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67656 Ave neighs/atom = 3382.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0745395e-07 -6.0730204e-07 -6.0730204e-07) to (5.0956932 5.0944189 5.0944189) with tilt (-5.9047594e-15 -3.0104886e-15 4.7552214e-16) triclinic box = (-6.0745395e-07 -6.0745394e-07 -6.0730204e-07) to (5.0956932 5.0956932 5.0944189) with tilt (-5.9047594e-15 -3.0104886e-15 4.7552214e-16) triclinic box = (-6.0745395e-07 -6.0745394e-07 -6.0745395e-07) to (5.0956932 5.0956932 5.0956932) with tilt (-5.9047594e-15 -3.0104886e-15 4.7552214e-16) triclinic box = (-6.0745395e-07 -6.0745394e-07 -6.0745395e-07) to (5.0956932 5.0956932 5.0956932) with tilt (-5.9062364e-15 -3.0104886e-15 4.7552214e-16) triclinic box = (-6.0745395e-07 -6.0745394e-07 -6.0745395e-07) to (5.0956932 5.0956932 5.0956932) with tilt (-5.9062364e-15 -3.0112416e-15 4.7552214e-16) triclinic box = (-6.0745395e-07 -6.0745394e-07 -6.0745395e-07) to (5.0956932 5.0956932 5.0956932) with tilt (-5.9062364e-15 -3.0112416e-15 4.7564108e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432837 estimated absolute RMS force accuracy = 1.7600843e-05 estimated relative force accuracy = 1.2223109e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0017255703 -13.241253 3547712.5 3547712.5 3547712.4 -0.019354018 0.00099738237 -0.035720648 -13.241253 3547712.5 3547712.5 3547712.4 -0.019354018 0.00099738237 -0.035720648 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0760585e-07 -6.0745394e-07 -6.0745395e-07) to (5.0969674 5.0956932 5.0956932) with tilt (-5.9062364e-15 -3.0112416e-15 4.7564108e-16) triclinic box = (-6.0760585e-07 -6.0760584e-07 -6.0745395e-07) to (5.0969674 5.0969674 5.0956932) with tilt (-5.9062364e-15 -3.0112416e-15 4.7564108e-16) triclinic box = (-6.0760585e-07 -6.0760584e-07 -6.0760585e-07) to (5.0969674 5.0969674 5.0969674) with tilt (-5.9062364e-15 -3.0112416e-15 4.7564108e-16) triclinic box = (-6.0760585e-07 -6.0760584e-07 -6.0760585e-07) to (5.0969674 5.0969674 5.0969674) with tilt (-5.9077133e-15 -3.0112416e-15 4.7564108e-16) triclinic box = (-6.0760585e-07 -6.0760584e-07 -6.0760585e-07) to (5.0969674 5.0969674 5.0969674) with tilt (-5.9077133e-15 -3.0119946e-15 4.7564108e-16) triclinic box = (-6.0760585e-07 -6.0760584e-07 -6.0760585e-07) to (5.0969674 5.0969674 5.0969674) with tilt (-5.9077133e-15 -3.0119946e-15 4.7576002e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432582 estimated absolute RMS force accuracy = 1.7598661e-05 estimated relative force accuracy = 1.2221594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0017117184 -13.240164 3541256.9 3541257 3541256.9 0.017871012 -0.003348205 0.014459772 -13.240164 3541256.9 3541257 3541256.9 0.017871012 -0.003348205 0.014459772 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0775775e-07 -6.0760584e-07 -6.0760585e-07) to (5.0982417 5.0969674 5.0969674) with tilt (-5.9077133e-15 -3.0119946e-15 4.7576002e-16) triclinic box = (-6.0775775e-07 -6.0775774e-07 -6.0760585e-07) to (5.0982417 5.0982417 5.0969674) with tilt (-5.9077133e-15 -3.0119946e-15 4.7576002e-16) triclinic box = (-6.0775775e-07 -6.0775774e-07 -6.0775775e-07) to (5.0982417 5.0982417 5.0982417) with tilt (-5.9077133e-15 -3.0119946e-15 4.7576002e-16) triclinic box = (-6.0775775e-07 -6.0775774e-07 -6.0775775e-07) to (5.0982417 5.0982417 5.0982417) with tilt (-5.9091902e-15 -3.0119946e-15 4.7576002e-16) triclinic box = (-6.0775775e-07 -6.0775774e-07 -6.0775775e-07) to (5.0982417 5.0982417 5.0982417) with tilt (-5.9091902e-15 -3.0127476e-15 4.7576002e-16) triclinic box = (-6.0775775e-07 -6.0775774e-07 -6.0775775e-07) to (5.0982417 5.0982417 5.0982417) with tilt (-5.9091902e-15 -3.0127476e-15 4.7587896e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432328 estimated absolute RMS force accuracy = 1.7596481e-05 estimated relative force accuracy = 1.222008e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0016988915 -13.239082 3534809.2 3534809.3 3534809.3 0.0284177 0.024392174 0.011949505 -13.239082 3534809.2 3534809.3 3534809.3 0.0284177 0.024392174 0.011949505 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0790965e-07 -6.0775774e-07 -6.0775775e-07) to (5.0995159 5.0982417 5.0982417) with tilt (-5.9091902e-15 -3.0127476e-15 4.7587896e-16) triclinic box = (-6.0790965e-07 -6.0790965e-07 -6.0775775e-07) to (5.0995159 5.0995159 5.0982417) with tilt (-5.9091902e-15 -3.0127476e-15 4.7587896e-16) triclinic box = (-6.0790965e-07 -6.0790965e-07 -6.0790965e-07) to (5.0995159 5.0995159 5.0995159) with tilt (-5.9091902e-15 -3.0127476e-15 4.7587896e-16) triclinic box = (-6.0790965e-07 -6.0790965e-07 -6.0790965e-07) to (5.0995159 5.0995159 5.0995159) with tilt (-5.9106671e-15 -3.0127476e-15 4.7587896e-16) triclinic box = (-6.0790965e-07 -6.0790965e-07 -6.0790965e-07) to (5.0995159 5.0995159 5.0995159) with tilt (-5.9106671e-15 -3.0135006e-15 4.7587896e-16) triclinic box = (-6.0790965e-07 -6.0790965e-07 -6.0790965e-07) to (5.0995159 5.0995159 5.0995159) with tilt (-5.9106671e-15 -3.0135006e-15 4.759979e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432074 estimated absolute RMS force accuracy = 1.7594303e-05 estimated relative force accuracy = 1.2218567e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0016799985 -13.237978 3528379.4 3528379.5 3528379.5 -0.020241951 -0.041522686 -0.037957318 -13.237978 3528379.4 3528379.5 3528379.5 -0.020241951 -0.041522686 -0.037957318 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0806155e-07 -6.0790965e-07 -6.0790965e-07) to (5.1007902 5.0995159 5.0995159) with tilt (-5.9106671e-15 -3.0135006e-15 4.759979e-16) triclinic box = (-6.0806155e-07 -6.0806155e-07 -6.0790965e-07) to (5.1007902 5.1007902 5.0995159) with tilt (-5.9106671e-15 -3.0135006e-15 4.759979e-16) triclinic box = (-6.0806155e-07 -6.0806155e-07 -6.0806155e-07) to (5.1007902 5.1007902 5.1007902) with tilt (-5.9106671e-15 -3.0135006e-15 4.759979e-16) triclinic box = (-6.0806155e-07 -6.0806155e-07 -6.0806155e-07) to (5.1007902 5.1007902 5.1007902) with tilt (-5.9121441e-15 -3.0135006e-15 4.759979e-16) triclinic box = (-6.0806155e-07 -6.0806155e-07 -6.0806155e-07) to (5.1007902 5.1007902 5.1007902) with tilt (-5.9121441e-15 -3.0142536e-15 4.759979e-16) triclinic box = (-6.0806155e-07 -6.0806155e-07 -6.0806155e-07) to (5.1007902 5.1007902 5.1007902) with tilt (-5.9121441e-15 -3.0142536e-15 4.7611684e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843182 estimated absolute RMS force accuracy = 1.7592126e-05 estimated relative force accuracy = 1.2217055e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0016681689 -13.236869 3521965.2 3521965.1 3521965.2 0.026540881 -0.055692057 0.026121758 -13.236869 3521965.2 3521965.1 3521965.2 0.026540881 -0.055692057 0.026121758 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0821345e-07 -6.0806155e-07 -6.0806155e-07) to (5.1020644 5.1007902 5.1007902) with tilt (-5.9121441e-15 -3.0142536e-15 4.7611684e-16) triclinic box = (-6.0821345e-07 -6.0821345e-07 -6.0806155e-07) to (5.1020644 5.1020644 5.1007902) with tilt (-5.9121441e-15 -3.0142536e-15 4.7611684e-16) triclinic box = (-6.0821345e-07 -6.0821345e-07 -6.0821345e-07) to (5.1020644 5.1020644 5.1020644) with tilt (-5.9121441e-15 -3.0142536e-15 4.7611684e-16) triclinic box = (-6.0821345e-07 -6.0821345e-07 -6.0821345e-07) to (5.1020644 5.1020644 5.1020644) with tilt (-5.913621e-15 -3.0142536e-15 4.7611684e-16) triclinic box = (-6.0821345e-07 -6.0821345e-07 -6.0821345e-07) to (5.1020644 5.1020644 5.1020644) with tilt (-5.913621e-15 -3.0150066e-15 4.7611684e-16) triclinic box = (-6.0821345e-07 -6.0821345e-07 -6.0821345e-07) to (5.1020644 5.1020644 5.1020644) with tilt (-5.913621e-15 -3.0150066e-15 4.7623578e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431566 estimated absolute RMS force accuracy = 1.7589952e-05 estimated relative force accuracy = 1.2215545e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0016543373 -13.235792 3515556.4 3515556.4 3515556.4 -0.08035199 -0.011902039 -0.042739421 -13.235792 3515556.4 3515556.4 3515556.4 -0.08035199 -0.011902039 -0.042739421 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0836535e-07 -6.0821345e-07 -6.0821345e-07) to (5.1033386 5.1020644 5.1020644) with tilt (-5.913621e-15 -3.0150066e-15 4.7623578e-16) triclinic box = (-6.0836535e-07 -6.0836535e-07 -6.0821345e-07) to (5.1033386 5.1033386 5.1020644) with tilt (-5.913621e-15 -3.0150066e-15 4.7623578e-16) triclinic box = (-6.0836535e-07 -6.0836535e-07 -6.0836535e-07) to (5.1033386 5.1033386 5.1033386) with tilt (-5.913621e-15 -3.0150066e-15 4.7623578e-16) triclinic box = (-6.0836535e-07 -6.0836535e-07 -6.0836535e-07) to (5.1033386 5.1033386 5.1033386) with tilt (-5.9150979e-15 -3.0150066e-15 4.7623578e-16) triclinic box = (-6.0836535e-07 -6.0836535e-07 -6.0836535e-07) to (5.1033386 5.1033386 5.1033386) with tilt (-5.9150979e-15 -3.0157596e-15 4.7623578e-16) triclinic box = (-6.0836535e-07 -6.0836535e-07 -6.0836535e-07) to (5.1033386 5.1033386 5.1033386) with tilt (-5.9150979e-15 -3.0157596e-15 4.7635472e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431311 estimated absolute RMS force accuracy = 1.7587779e-05 estimated relative force accuracy = 1.2214037e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0016387181 -13.23468 3509165 3509164.8 3509164.9 0.0060640788 0.079784774 -0.0028304604 -13.23468 3509165 3509164.8 3509164.9 0.0060640788 0.079784774 -0.0028304604 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0851726e-07 -6.0836535e-07 -6.0836535e-07) to (5.1046129 5.1033386 5.1033386) with tilt (-5.9150979e-15 -3.0157596e-15 4.7635472e-16) triclinic box = (-6.0851726e-07 -6.0851725e-07 -6.0836535e-07) to (5.1046129 5.1046129 5.1033386) with tilt (-5.9150979e-15 -3.0157596e-15 4.7635472e-16) triclinic box = (-6.0851726e-07 -6.0851725e-07 -6.0851726e-07) to (5.1046129 5.1046129 5.1046129) with tilt (-5.9150979e-15 -3.0157596e-15 4.7635472e-16) triclinic box = (-6.0851726e-07 -6.0851725e-07 -6.0851726e-07) to (5.1046129 5.1046129 5.1046129) with tilt (-5.9165749e-15 -3.0157596e-15 4.7635472e-16) triclinic box = (-6.0851726e-07 -6.0851725e-07 -6.0851726e-07) to (5.1046129 5.1046129 5.1046129) with tilt (-5.9165749e-15 -3.0165126e-15 4.7635472e-16) triclinic box = (-6.0851726e-07 -6.0851725e-07 -6.0851726e-07) to (5.1046129 5.1046129 5.1046129) with tilt (-5.9165749e-15 -3.0165126e-15 4.7647366e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431057 estimated absolute RMS force accuracy = 1.7585608e-05 estimated relative force accuracy = 1.2212529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.001623548 -13.233562 3502785 3502785 3502785.1 -0.0017376512 0.043136303 0.03294229 -13.233562 3502785 3502785 3502785.1 -0.0017376512 0.043136303 0.03294229 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0866916e-07 -6.0851725e-07 -6.0851726e-07) to (5.1058871 5.1046129 5.1046129) with tilt (-5.9165749e-15 -3.0165126e-15 4.7647366e-16) triclinic box = (-6.0866916e-07 -6.0866915e-07 -6.0851726e-07) to (5.1058871 5.1058871 5.1046129) with tilt (-5.9165749e-15 -3.0165126e-15 4.7647366e-16) triclinic box = (-6.0866916e-07 -6.0866915e-07 -6.0866916e-07) to (5.1058871 5.1058871 5.1058871) with tilt (-5.9165749e-15 -3.0165126e-15 4.7647366e-16) triclinic box = (-6.0866916e-07 -6.0866915e-07 -6.0866916e-07) to (5.1058871 5.1058871 5.1058871) with tilt (-5.9180518e-15 -3.0165126e-15 4.7647366e-16) triclinic box = (-6.0866916e-07 -6.0866915e-07 -6.0866916e-07) to (5.1058871 5.1058871 5.1058871) with tilt (-5.9180518e-15 -3.0172656e-15 4.7647366e-16) triclinic box = (-6.0866916e-07 -6.0866915e-07 -6.0866916e-07) to (5.1058871 5.1058871 5.1058871) with tilt (-5.9180518e-15 -3.0172656e-15 4.765926e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430804 estimated absolute RMS force accuracy = 1.758344e-05 estimated relative force accuracy = 1.2211023e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0016108604 -13.232454 3496426.8 3496426.8 3496426.8 0.076140367 0.031363572 0.030355208 -13.232454 3496426.8 3496426.8 3496426.8 0.076140367 0.031363572 0.030355208 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0882106e-07 -6.0866915e-07 -6.0866916e-07) to (5.1071614 5.1058871 5.1058871) with tilt (-5.9180518e-15 -3.0172656e-15 4.765926e-16) triclinic box = (-6.0882106e-07 -6.0882105e-07 -6.0866916e-07) to (5.1071614 5.1071614 5.1058871) with tilt (-5.9180518e-15 -3.0172656e-15 4.765926e-16) triclinic box = (-6.0882106e-07 -6.0882105e-07 -6.0882106e-07) to (5.1071614 5.1071614 5.1071614) with tilt (-5.9180518e-15 -3.0172656e-15 4.765926e-16) triclinic box = (-6.0882106e-07 -6.0882105e-07 -6.0882106e-07) to (5.1071614 5.1071614 5.1071614) with tilt (-5.9195287e-15 -3.0172656e-15 4.765926e-16) triclinic box = (-6.0882106e-07 -6.0882105e-07 -6.0882106e-07) to (5.1071614 5.1071614 5.1071614) with tilt (-5.9195287e-15 -3.0180186e-15 4.765926e-16) triclinic box = (-6.0882106e-07 -6.0882105e-07 -6.0882106e-07) to (5.1071614 5.1071614 5.1071614) with tilt (-5.9195287e-15 -3.0180186e-15 4.7671154e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843055 estimated absolute RMS force accuracy = 1.7581273e-05 estimated relative force accuracy = 1.2209518e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0015964897 -13.231357 3490070.8 3490070.9 3490070.9 -0.017924508 -0.029544972 -0.054509711 -13.231357 3490070.8 3490070.9 3490070.9 -0.017924508 -0.029544972 -0.054509711 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67368 ave 67368 max 67368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67368 Ave neighs/atom = 3368.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0897296e-07 -6.0882105e-07 -6.0882106e-07) to (5.1084356 5.1071614 5.1071614) with tilt (-5.9195287e-15 -3.0180186e-15 4.7671154e-16) triclinic box = (-6.0897296e-07 -6.0897296e-07 -6.0882106e-07) to (5.1084356 5.1084356 5.1071614) with tilt (-5.9195287e-15 -3.0180186e-15 4.7671154e-16) triclinic box = (-6.0897296e-07 -6.0897296e-07 -6.0897296e-07) to (5.1084356 5.1084356 5.1084356) with tilt (-5.9195287e-15 -3.0180186e-15 4.7671154e-16) triclinic box = (-6.0897296e-07 -6.0897296e-07 -6.0897296e-07) to (5.1084356 5.1084356 5.1084356) with tilt (-5.9210056e-15 -3.0180186e-15 4.7671154e-16) triclinic box = (-6.0897296e-07 -6.0897296e-07 -6.0897296e-07) to (5.1084356 5.1084356 5.1084356) with tilt (-5.9210056e-15 -3.0187716e-15 4.7671154e-16) triclinic box = (-6.0897296e-07 -6.0897296e-07 -6.0897296e-07) to (5.1084356 5.1084356 5.1084356) with tilt (-5.9210056e-15 -3.0187716e-15 4.7683048e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430296 estimated absolute RMS force accuracy = 1.7579108e-05 estimated relative force accuracy = 1.2208015e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0015797354 -13.23023 3483730.6 3483730.5 3483730.5 -0.058478423 0.036755531 -0.052898977 -13.23023 3483730.6 3483730.5 3483730.5 -0.058478423 0.036755531 -0.052898977 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67368 ave 67368 max 67368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67368 Ave neighs/atom = 3368.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0912486e-07 -6.0897296e-07 -6.0897296e-07) to (5.1097098 5.1084356 5.1084356) with tilt (-5.9210056e-15 -3.0187716e-15 4.7683048e-16) triclinic box = (-6.0912486e-07 -6.0912486e-07 -6.0897296e-07) to (5.1097098 5.1097098 5.1084356) with tilt (-5.9210056e-15 -3.0187716e-15 4.7683048e-16) triclinic box = (-6.0912486e-07 -6.0912486e-07 -6.0912486e-07) to (5.1097098 5.1097098 5.1097098) with tilt (-5.9210056e-15 -3.0187716e-15 4.7683048e-16) triclinic box = (-6.0912486e-07 -6.0912486e-07 -6.0912486e-07) to (5.1097098 5.1097098 5.1097098) with tilt (-5.9224826e-15 -3.0187716e-15 4.7683048e-16) triclinic box = (-6.0912486e-07 -6.0912486e-07 -6.0912486e-07) to (5.1097098 5.1097098 5.1097098) with tilt (-5.9224826e-15 -3.0195246e-15 4.7683048e-16) triclinic box = (-6.0912486e-07 -6.0912486e-07 -6.0912486e-07) to (5.1097098 5.1097098 5.1097098) with tilt (-5.9224826e-15 -3.0195246e-15 4.7694942e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430042 estimated absolute RMS force accuracy = 1.7576944e-05 estimated relative force accuracy = 1.2206512e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0015683294 -13.229101 3477402 3477402 3477402 0.0046129011 -0.016055633 -0.014584531 -13.229101 3477402 3477402 3477402 0.0046129011 -0.016055633 -0.014584531 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67176 ave 67176 max 67176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67176 Ave neighs/atom = 3358.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0927676e-07 -6.0912486e-07 -6.0912486e-07) to (5.1109841 5.1097098 5.1097098) with tilt (-5.9224826e-15 -3.0195246e-15 4.7694942e-16) triclinic box = (-6.0927676e-07 -6.0927676e-07 -6.0912486e-07) to (5.1109841 5.1109841 5.1097098) with tilt (-5.9224826e-15 -3.0195246e-15 4.7694942e-16) triclinic box = (-6.0927676e-07 -6.0927676e-07 -6.0927676e-07) to (5.1109841 5.1109841 5.1109841) with tilt (-5.9224826e-15 -3.0195246e-15 4.7694942e-16) triclinic box = (-6.0927676e-07 -6.0927676e-07 -6.0927676e-07) to (5.1109841 5.1109841 5.1109841) with tilt (-5.9239595e-15 -3.0195246e-15 4.7694942e-16) triclinic box = (-6.0927676e-07 -6.0927676e-07 -6.0927676e-07) to (5.1109841 5.1109841 5.1109841) with tilt (-5.9239595e-15 -3.0202776e-15 4.7694942e-16) triclinic box = (-6.0927676e-07 -6.0927676e-07 -6.0927676e-07) to (5.1109841 5.1109841 5.1109841) with tilt (-5.9239595e-15 -3.0202776e-15 4.7706836e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429789 estimated absolute RMS force accuracy = 1.7574783e-05 estimated relative force accuracy = 1.2205011e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0015535685 -13.228004 3471082.7 3471082.6 3471082.7 -0.011419986 0.0042099922 0.047051854 -13.228004 3471082.7 3471082.6 3471082.7 -0.011419986 0.0042099922 0.047051854 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67080 ave 67080 max 67080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67080 Ave neighs/atom = 3354 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0942866e-07 -6.0927676e-07 -6.0927676e-07) to (5.1122583 5.1109841 5.1109841) with tilt (-5.9239595e-15 -3.0202776e-15 4.7706836e-16) triclinic box = (-6.0942866e-07 -6.0942866e-07 -6.0927676e-07) to (5.1122583 5.1122583 5.1109841) with tilt (-5.9239595e-15 -3.0202776e-15 4.7706836e-16) triclinic box = (-6.0942866e-07 -6.0942866e-07 -6.0942866e-07) to (5.1122583 5.1122583 5.1122583) with tilt (-5.9239595e-15 -3.0202776e-15 4.7706836e-16) triclinic box = (-6.0942866e-07 -6.0942866e-07 -6.0942866e-07) to (5.1122583 5.1122583 5.1122583) with tilt (-5.9254364e-15 -3.0202776e-15 4.7706836e-16) triclinic box = (-6.0942866e-07 -6.0942866e-07 -6.0942866e-07) to (5.1122583 5.1122583 5.1122583) with tilt (-5.9254364e-15 -3.0210306e-15 4.7706836e-16) triclinic box = (-6.0942866e-07 -6.0942866e-07 -6.0942866e-07) to (5.1122583 5.1122583 5.1122583) with tilt (-5.9254364e-15 -3.0210306e-15 4.771873e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429535 estimated absolute RMS force accuracy = 1.7572624e-05 estimated relative force accuracy = 1.2203512e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0015391335 -13.226871 3464780.7 3464780.7 3464780.7 -0.038854636 0.042659907 0.00035673673 -13.226871 3464780.7 3464780.7 3464780.7 -0.038854636 0.042659907 0.00035673673 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67080 ave 67080 max 67080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67080 Ave neighs/atom = 3354 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0958057e-07 -6.0942866e-07 -6.0942866e-07) to (5.1135326 5.1122583 5.1122583) with tilt (-5.9254364e-15 -3.0210306e-15 4.771873e-16) triclinic box = (-6.0958057e-07 -6.0958056e-07 -6.0942866e-07) to (5.1135326 5.1135326 5.1122583) with tilt (-5.9254364e-15 -3.0210306e-15 4.771873e-16) triclinic box = (-6.0958057e-07 -6.0958056e-07 -6.0958057e-07) to (5.1135326 5.1135326 5.1135326) with tilt (-5.9254364e-15 -3.0210306e-15 4.771873e-16) triclinic box = (-6.0958057e-07 -6.0958056e-07 -6.0958057e-07) to (5.1135326 5.1135326 5.1135326) with tilt (-5.9269134e-15 -3.0210306e-15 4.771873e-16) triclinic box = (-6.0958057e-07 -6.0958056e-07 -6.0958057e-07) to (5.1135326 5.1135326 5.1135326) with tilt (-5.9269134e-15 -3.0217836e-15 4.771873e-16) triclinic box = (-6.0958057e-07 -6.0958056e-07 -6.0958057e-07) to (5.1135326 5.1135326 5.1135326) with tilt (-5.9269134e-15 -3.0217836e-15 4.7730624e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429281 estimated absolute RMS force accuracy = 1.7570466e-05 estimated relative force accuracy = 1.2202014e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0015266612 -13.22574 3458486.7 3458486.7 3458486.7 0.015452122 -0.022919427 0.02752994 -13.22574 3458486.7 3458486.7 3458486.7 0.015452122 -0.022919427 0.02752994 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67080 ave 67080 max 67080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67080 Ave neighs/atom = 3354 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0973247e-07 -6.0958056e-07 -6.0958057e-07) to (5.1148068 5.1135326 5.1135326) with tilt (-5.9269134e-15 -3.0217836e-15 4.7730624e-16) triclinic box = (-6.0973247e-07 -6.0973246e-07 -6.0958057e-07) to (5.1148068 5.1148068 5.1135326) with tilt (-5.9269134e-15 -3.0217836e-15 4.7730624e-16) triclinic box = (-6.0973247e-07 -6.0973246e-07 -6.0973247e-07) to (5.1148068 5.1148068 5.1148068) with tilt (-5.9269134e-15 -3.0217836e-15 4.7730624e-16) triclinic box = (-6.0973247e-07 -6.0973246e-07 -6.0973247e-07) to (5.1148068 5.1148068 5.1148068) with tilt (-5.9283903e-15 -3.0217836e-15 4.7730624e-16) triclinic box = (-6.0973247e-07 -6.0973246e-07 -6.0973247e-07) to (5.1148068 5.1148068 5.1148068) with tilt (-5.9283903e-15 -3.0225366e-15 4.7730624e-16) triclinic box = (-6.0973247e-07 -6.0973246e-07 -6.0973247e-07) to (5.1148068 5.1148068 5.1148068) with tilt (-5.9283903e-15 -3.0225366e-15 4.7742518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429028 estimated absolute RMS force accuracy = 1.7568311e-05 estimated relative force accuracy = 1.2200517e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0015572553 -13.224626 3452206.9 3452206.9 3452206.9 0.0021014311 0.0054820661 -0.016594417 -13.224626 3452206.9 3452206.9 3452206.9 0.0021014311 0.0054820661 -0.016594417 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66984 ave 66984 max 66984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66984 Ave neighs/atom = 3349.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0988437e-07 -6.0973246e-07 -6.0973247e-07) to (5.1160811 5.1148068 5.1148068) with tilt (-5.9283903e-15 -3.0225366e-15 4.7742518e-16) triclinic box = (-6.0988437e-07 -6.0988436e-07 -6.0973247e-07) to (5.1160811 5.1160811 5.1148068) with tilt (-5.9283903e-15 -3.0225366e-15 4.7742518e-16) triclinic box = (-6.0988437e-07 -6.0988436e-07 -6.0988437e-07) to (5.1160811 5.1160811 5.1160811) with tilt (-5.9283903e-15 -3.0225366e-15 4.7742518e-16) triclinic box = (-6.0988437e-07 -6.0988436e-07 -6.0988437e-07) to (5.1160811 5.1160811 5.1160811) with tilt (-5.9298672e-15 -3.0225366e-15 4.7742518e-16) triclinic box = (-6.0988437e-07 -6.0988436e-07 -6.0988437e-07) to (5.1160811 5.1160811 5.1160811) with tilt (-5.9298672e-15 -3.0232896e-15 4.7742518e-16) triclinic box = (-6.0988437e-07 -6.0988436e-07 -6.0988437e-07) to (5.1160811 5.1160811 5.1160811) with tilt (-5.9298672e-15 -3.0232896e-15 4.7754412e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428774 estimated absolute RMS force accuracy = 1.7566157e-05 estimated relative force accuracy = 1.2199021e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.001588718 -13.22349 3445942.4 3445942.4 3445942.4 -0.025024217 -0.016624828 -0.03225133 -13.22349 3445942.4 3445942.4 3445942.4 -0.025024217 -0.016624828 -0.03225133 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66744 ave 66744 max 66744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66744 Ave neighs/atom = 3337.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1003627e-07 -6.0988436e-07 -6.0988437e-07) to (5.1173553 5.1160811 5.1160811) with tilt (-5.9298672e-15 -3.0232896e-15 4.7754412e-16) triclinic box = (-6.1003627e-07 -6.1003627e-07 -6.0988437e-07) to (5.1173553 5.1173553 5.1160811) with tilt (-5.9298672e-15 -3.0232896e-15 4.7754412e-16) triclinic box = (-6.1003627e-07 -6.1003627e-07 -6.1003627e-07) to (5.1173553 5.1173553 5.1173553) with tilt (-5.9298672e-15 -3.0232896e-15 4.7754412e-16) triclinic box = (-6.1003627e-07 -6.1003627e-07 -6.1003627e-07) to (5.1173553 5.1173553 5.1173553) with tilt (-5.9313441e-15 -3.0232896e-15 4.7754412e-16) triclinic box = (-6.1003627e-07 -6.1003627e-07 -6.1003627e-07) to (5.1173553 5.1173553 5.1173553) with tilt (-5.9313441e-15 -3.0240426e-15 4.7754412e-16) triclinic box = (-6.1003627e-07 -6.1003627e-07 -6.1003627e-07) to (5.1173553 5.1173553 5.1173553) with tilt (-5.9313441e-15 -3.0240426e-15 4.7766306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428521 estimated absolute RMS force accuracy = 1.7564005e-05 estimated relative force accuracy = 1.2197527e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.001617436 -13.222359 3439684.5 3439684.5 3439684.5 0.013271635 -0.01575001 0.0034828205 -13.222359 3439684.5 3439684.5 3439684.5 0.013271635 -0.01575001 0.0034828205 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66648 ave 66648 max 66648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66648 Ave neighs/atom = 3332.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1018817e-07 -6.1003627e-07 -6.1003627e-07) to (5.1186295 5.1173553 5.1173553) with tilt (-5.9313441e-15 -3.0240426e-15 4.7766306e-16) triclinic box = (-6.1018817e-07 -6.1018817e-07 -6.1003627e-07) to (5.1186295 5.1186295 5.1173553) with tilt (-5.9313441e-15 -3.0240426e-15 4.7766306e-16) triclinic box = (-6.1018817e-07 -6.1018817e-07 -6.1018817e-07) to (5.1186295 5.1186295 5.1186295) with tilt (-5.9313441e-15 -3.0240426e-15 4.7766306e-16) triclinic box = (-6.1018817e-07 -6.1018817e-07 -6.1018817e-07) to (5.1186295 5.1186295 5.1186295) with tilt (-5.9328211e-15 -3.0240426e-15 4.7766306e-16) triclinic box = (-6.1018817e-07 -6.1018817e-07 -6.1018817e-07) to (5.1186295 5.1186295 5.1186295) with tilt (-5.9328211e-15 -3.0247956e-15 4.7766306e-16) triclinic box = (-6.1018817e-07 -6.1018817e-07 -6.1018817e-07) to (5.1186295 5.1186295 5.1186295) with tilt (-5.9328211e-15 -3.0247956e-15 4.77782e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428268 estimated absolute RMS force accuracy = 1.7561855e-05 estimated relative force accuracy = 1.2196034e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0016541551 -13.22122 3433444.3 3433444.3 3433444.3 -0.041770305 0.0091988047 -0.01834617 -13.22122 3433444.3 3433444.3 3433444.3 -0.041770305 0.0091988047 -0.01834617 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66648 ave 66648 max 66648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66648 Ave neighs/atom = 3332.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1034007e-07 -6.1018817e-07 -6.1018817e-07) to (5.1199038 5.1186295 5.1186295) with tilt (-5.9328211e-15 -3.0247956e-15 4.77782e-16) triclinic box = (-6.1034007e-07 -6.1034007e-07 -6.1018817e-07) to (5.1199038 5.1199038 5.1186295) with tilt (-5.9328211e-15 -3.0247956e-15 4.77782e-16) triclinic box = (-6.1034007e-07 -6.1034007e-07 -6.1034007e-07) to (5.1199038 5.1199038 5.1199038) with tilt (-5.9328211e-15 -3.0247956e-15 4.77782e-16) triclinic box = (-6.1034007e-07 -6.1034007e-07 -6.1034007e-07) to (5.1199038 5.1199038 5.1199038) with tilt (-5.934298e-15 -3.0247956e-15 4.77782e-16) triclinic box = (-6.1034007e-07 -6.1034007e-07 -6.1034007e-07) to (5.1199038 5.1199038 5.1199038) with tilt (-5.934298e-15 -3.0255486e-15 4.77782e-16) triclinic box = (-6.1034007e-07 -6.1034007e-07 -6.1034007e-07) to (5.1199038 5.1199038 5.1199038) with tilt (-5.934298e-15 -3.0255486e-15 4.7790094e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428014 estimated absolute RMS force accuracy = 1.7559707e-05 estimated relative force accuracy = 1.2194542e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0016826825 -13.220082 3427216.1 3427216.1 3427216.2 -0.027855531 0.023669831 -0.032583878 -13.220082 3427216.1 3427216.1 3427216.2 -0.027855531 0.023669831 -0.032583878 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66648 ave 66648 max 66648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66648 Ave neighs/atom = 3332.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1049197e-07 -6.1034007e-07 -6.1034007e-07) to (5.121178 5.1199038 5.1199038) with tilt (-5.934298e-15 -3.0255486e-15 4.7790094e-16) triclinic box = (-6.1049197e-07 -6.1049197e-07 -6.1034007e-07) to (5.121178 5.121178 5.1199038) with tilt (-5.934298e-15 -3.0255486e-15 4.7790094e-16) triclinic box = (-6.1049197e-07 -6.1049197e-07 -6.1049197e-07) to (5.121178 5.121178 5.121178) with tilt (-5.934298e-15 -3.0255486e-15 4.7790094e-16) triclinic box = (-6.1049197e-07 -6.1049197e-07 -6.1049197e-07) to (5.121178 5.121178 5.121178) with tilt (-5.9357749e-15 -3.0255486e-15 4.7790094e-16) triclinic box = (-6.1049197e-07 -6.1049197e-07 -6.1049197e-07) to (5.121178 5.121178 5.121178) with tilt (-5.9357749e-15 -3.0263016e-15 4.7790094e-16) triclinic box = (-6.1049197e-07 -6.1049197e-07 -6.1049197e-07) to (5.121178 5.121178 5.121178) with tilt (-5.9357749e-15 -3.0263016e-15 4.7801988e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427761 estimated absolute RMS force accuracy = 1.7557561e-05 estimated relative force accuracy = 1.2193051e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0017106877 -13.218949 3420999.3 3420999.2 3420999.3 -0.063876228 -0.031644268 -0.010239813 -13.218949 3420999.3 3420999.2 3420999.3 -0.063876228 -0.031644268 -0.010239813 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66456 ave 66456 max 66456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66456 Ave neighs/atom = 3322.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1064388e-07 -6.1049197e-07 -6.1049197e-07) to (5.1224523 5.121178 5.121178) with tilt (-5.9357749e-15 -3.0263016e-15 4.7801988e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1049197e-07) to (5.1224523 5.1224523 5.121178) with tilt (-5.9357749e-15 -3.0263016e-15 4.7801988e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9357749e-15 -3.0263016e-15 4.7801988e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0263016e-15 4.7801988e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0270546e-15 4.7801988e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0270546e-15 4.7813882e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427508 estimated absolute RMS force accuracy = 1.7555417e-05 estimated relative force accuracy = 1.2191562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 433 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0017462273 -13.217789 3414796.9 3414796.9 3414796.9 0.013217325 0.092864898 0.065560256 -13.217789 3414796.9 3414796.9 3414796.9 0.013217325 0.092864898 0.065560256 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66456 ave 66456 max 66456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66456 Ave neighs/atom = 3322.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3414796.8596682576463 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0270546e-15 4.7813882e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0270546e-15 4.7813882e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0270546e-15 4.7813882e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0270546e-15 4.7813882e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0270546e-15 4.7813882e-16) triclinic box = (-6.1064388e-07 -6.1064387e-07 -6.1064388e-07) to (5.1224523 5.1224523 5.1224523) with tilt (-5.9372519e-15 -3.0270546e-15 4.7813882e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427508 estimated absolute RMS force accuracy = 1.7555417e-05 estimated relative force accuracy = 1.2191562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 433 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0 -13.217789 3414796.9 3414796.9 3414796.9 0.013217439 0.092864782 0.065560369 -13.217789 3414796.9 3414796.9 3414796.9 0.013217439 0.092864782 0.065560369 436 0 -13.217791 3414795.3 3414795.3 3414795.3 0.031743397 0.054295393 0.059504609 -13.217791 3414795.3 3414795.3 3414795.3 0.031743397 0.054295393 0.059504609 Loop time of 0.1154 on 1 procs for 3 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.2177889723421 -13.2177907070449 -13.2177907070449 Force two-norm initial, final = 496.19118 496.191 Force max component initial, final = 286.47611 286.47601 Final line search alpha, max atom move = 6.6579698e-13 1.9073486e-10 Iterations, force evaluations = 3 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10127 | 0.10127 | 0.10127 | 0.0 | 87.76 Bond | 1.5298e-05 | 1.5298e-05 | 1.5298e-05 | 0.0 | 0.01 Kspace | 0.00024317 | 0.00024317 | 0.00024317 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058499 | 0.0058499 | 0.0058499 | 0.0 | 5.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.952e-06 | 8.952e-06 | 8.952e-06 | 0.0 | 0.01 Other | | 0.008008 | | | 6.94 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66456 ave 66456 max 66456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66456 Ave neighs/atom = 3322.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427508 estimated absolute RMS force accuracy = 1.7555416e-05 estimated relative force accuracy = 1.2191562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 436 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.0017466455 -13.217791 3414795.2 3414795.2 3414795.2 0.031758183 0.054283412 0.059495463 -13.217791 3414795.2 3414795.2 3414795.2 0.031758183 0.054283412 0.059495463 462 0.0017047123 -13.217791 3414796.1 3414796 3414796.1 0.045134683 -0.023519718 -0.03897592 -13.217791 3414796.1 3414796 3414796.1 0.045134683 -0.023519718 -0.03897592 Loop time of 0.0579438 on 1 procs for 26 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.2177907070462 -13.2177908783939 -13.2177907267206 Force two-norm initial, final = 0.011026532 0.0099578954 Force max component initial, final = 0.0017466455 0.0017047123 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054336 | 0.054336 | 0.054336 | 0.0 | 93.77 Bond | 6.794e-06 | 6.794e-06 | 6.794e-06 | 0.0 | 0.01 Kspace | 0.00013295 | 0.00013295 | 0.00013295 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032077 | 0.0032077 | 0.0032077 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002606 | | | 0.45 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66456 ave 66456 max 66456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66456 Ave neighs/atom = 3322.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (-7.3396953e-07 -7.3765782e-07 -7.3765782e-07) to (5.0968401 5.1224524 5.1224524) with tilt (-4.9440151e-15 3.8389929e-15 5.3284496e-15) triclinic box = (-7.3396953e-07 -7.3396953e-07 -7.3765782e-07) to (5.0968401 5.0968401 5.1224524) with tilt (-4.9440151e-15 3.8389929e-15 5.3284496e-15) triclinic box = (-7.3396953e-07 -7.3396953e-07 -7.3396953e-07) to (5.0968401 5.0968401 5.0968401) with tilt (-4.9440151e-15 3.8389929e-15 5.3284496e-15) triclinic box = (-7.3396953e-07 -7.3396953e-07 -7.3396953e-07) to (5.0968401 5.0968401 5.0968401) with tilt (-4.919295e-15 3.8389929e-15 5.3284496e-15) triclinic box = (-7.3396953e-07 -7.3396953e-07 -7.3396953e-07) to (5.0968401 5.0968401 5.0968401) with tilt (-4.919295e-15 3.8197979e-15 5.3284496e-15) triclinic box = (-7.3396953e-07 -7.3396953e-07 -7.3396953e-07) to (5.0968401 5.0968401 5.0968401) with tilt (-4.919295e-15 3.8197979e-15 5.3018074e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432608 estimated absolute RMS force accuracy = 1.7598879e-05 estimated relative force accuracy = 1.2221745e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0019998166 -13.240273 3541901.4 3541901.4 3541901.4 0.028322459 -0.0064393788 0.015958071 -13.240273 3541901.4 3541901.4 3541901.4 0.028322459 -0.0064393788 0.015958071 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3415395e-07 -7.3396953e-07 -7.3396953e-07) to (5.0981207 5.0968401 5.0968401) with tilt (-4.919295e-15 3.8197979e-15 5.3018074e-15) triclinic box = (-7.3415395e-07 -7.3415394e-07 -7.3396953e-07) to (5.0981207 5.0981207 5.0968401) with tilt (-4.919295e-15 3.8197979e-15 5.3018074e-15) triclinic box = (-7.3415395e-07 -7.3415394e-07 -7.3415395e-07) to (5.0981207 5.0981207 5.0981207) with tilt (-4.919295e-15 3.8197979e-15 5.3018074e-15) triclinic box = (-7.3415395e-07 -7.3415394e-07 -7.3415395e-07) to (5.0981207 5.0981207 5.0981207) with tilt (-4.920531e-15 3.8197979e-15 5.3018074e-15) triclinic box = (-7.3415395e-07 -7.3415394e-07 -7.3415395e-07) to (5.0981207 5.0981207 5.0981207) with tilt (-4.920531e-15 3.8207576e-15 5.3018074e-15) triclinic box = (-7.3415395e-07 -7.3415394e-07 -7.3415395e-07) to (5.0981207 5.0981207 5.0981207) with tilt (-4.920531e-15 3.8207576e-15 5.3031395e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432352 estimated absolute RMS force accuracy = 1.7596688e-05 estimated relative force accuracy = 1.2220223e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0019867768 -13.239184 3535420.8 3535420.9 3535420.9 0.050240218 0.023994416 0.049453248 -13.239184 3535420.8 3535420.9 3535420.9 0.050240218 0.023994416 0.049453248 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3433836e-07 -7.3415394e-07 -7.3415395e-07) to (5.0994014 5.0981207 5.0981207) with tilt (-4.920531e-15 3.8207576e-15 5.3031395e-15) triclinic box = (-7.3433836e-07 -7.3433836e-07 -7.3415395e-07) to (5.0994014 5.0994014 5.0981207) with tilt (-4.920531e-15 3.8207576e-15 5.3031395e-15) triclinic box = (-7.3433836e-07 -7.3433836e-07 -7.3433836e-07) to (5.0994014 5.0994014 5.0994014) with tilt (-4.920531e-15 3.8207576e-15 5.3031395e-15) triclinic box = (-7.3433836e-07 -7.3433836e-07 -7.3433836e-07) to (5.0994014 5.0994014 5.0994014) with tilt (-4.921767e-15 3.8207576e-15 5.3031395e-15) triclinic box = (-7.3433836e-07 -7.3433836e-07 -7.3433836e-07) to (5.0994014 5.0994014 5.0994014) with tilt (-4.921767e-15 3.8217174e-15 5.3031395e-15) triclinic box = (-7.3433836e-07 -7.3433836e-07 -7.3433836e-07) to (5.0994014 5.0994014 5.0994014) with tilt (-4.921767e-15 3.8217174e-15 5.3044716e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432097 estimated absolute RMS force accuracy = 1.7594498e-05 estimated relative force accuracy = 1.2218703e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0019680604 -13.238083 3528955.9 3528956 3528956 0.045424002 0.017403059 0.038546472 -13.238083 3528955.9 3528956 3528956 0.045424002 0.017403059 0.038546472 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3452278e-07 -7.3433836e-07 -7.3433836e-07) to (5.100682 5.0994014 5.0994014) with tilt (-4.921767e-15 3.8217174e-15 5.3044716e-15) triclinic box = (-7.3452278e-07 -7.3452277e-07 -7.3433836e-07) to (5.100682 5.100682 5.0994014) with tilt (-4.921767e-15 3.8217174e-15 5.3044716e-15) triclinic box = (-7.3452278e-07 -7.3452277e-07 -7.3452278e-07) to (5.100682 5.100682 5.100682) with tilt (-4.921767e-15 3.8217174e-15 5.3044716e-15) triclinic box = (-7.3452278e-07 -7.3452277e-07 -7.3452278e-07) to (5.100682 5.100682 5.100682) with tilt (-4.9230031e-15 3.8217174e-15 5.3044716e-15) triclinic box = (-7.3452278e-07 -7.3452277e-07 -7.3452278e-07) to (5.100682 5.100682 5.100682) with tilt (-4.9230031e-15 3.8226771e-15 5.3044716e-15) triclinic box = (-7.3452278e-07 -7.3452277e-07 -7.3452278e-07) to (5.100682 5.100682 5.100682) with tilt (-4.9230031e-15 3.8226771e-15 5.3058037e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431841 estimated absolute RMS force accuracy = 1.7592311e-05 estimated relative force accuracy = 1.2217184e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.001955126 -13.236961 3522509.5 3522509.5 3522509.5 -0.037486816 -0.038371778 -0.030271753 -13.236961 3522509.5 3522509.5 3522509.5 -0.037486816 -0.038371778 -0.030271753 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3470719e-07 -7.3452277e-07 -7.3452278e-07) to (5.1019626 5.100682 5.100682) with tilt (-4.9230031e-15 3.8226771e-15 5.3058037e-15) triclinic box = (-7.3470719e-07 -7.3470719e-07 -7.3452278e-07) to (5.1019626 5.1019626 5.100682) with tilt (-4.9230031e-15 3.8226771e-15 5.3058037e-15) triclinic box = (-7.3470719e-07 -7.3470719e-07 -7.3470719e-07) to (5.1019626 5.1019626 5.1019626) with tilt (-4.9230031e-15 3.8226771e-15 5.3058037e-15) triclinic box = (-7.3470719e-07 -7.3470719e-07 -7.3470719e-07) to (5.1019626 5.1019626 5.1019626) with tilt (-4.9242391e-15 3.8226771e-15 5.3058037e-15) triclinic box = (-7.3470719e-07 -7.3470719e-07 -7.3470719e-07) to (5.1019626 5.1019626 5.1019626) with tilt (-4.9242391e-15 3.8236369e-15 5.3058037e-15) triclinic box = (-7.3470719e-07 -7.3470719e-07 -7.3470719e-07) to (5.1019626 5.1019626 5.1019626) with tilt (-4.9242391e-15 3.8236369e-15 5.3071358e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431586 estimated absolute RMS force accuracy = 1.7590125e-05 estimated relative force accuracy = 1.2215666e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0019421118 -13.235881 3516068 3516068 3516068 0.049487865 0.038119819 0.061910161 -13.235881 3516068 3516068 3516068 0.049487865 0.038119819 0.061910161 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.348916e-07 -7.3470719e-07 -7.3470719e-07) to (5.1032432 5.1019626 5.1019626) with tilt (-4.9242391e-15 3.8236369e-15 5.3071358e-15) triclinic box = (-7.348916e-07 -7.348916e-07 -7.3470719e-07) to (5.1032432 5.1032432 5.1019626) with tilt (-4.9242391e-15 3.8236369e-15 5.3071358e-15) triclinic box = (-7.348916e-07 -7.348916e-07 -7.348916e-07) to (5.1032432 5.1032432 5.1032432) with tilt (-4.9242391e-15 3.8236369e-15 5.3071358e-15) triclinic box = (-7.348916e-07 -7.348916e-07 -7.348916e-07) to (5.1032432 5.1032432 5.1032432) with tilt (-4.9254751e-15 3.8236369e-15 5.3071358e-15) triclinic box = (-7.348916e-07 -7.348916e-07 -7.348916e-07) to (5.1032432 5.1032432 5.1032432) with tilt (-4.9254751e-15 3.8245966e-15 5.3071358e-15) triclinic box = (-7.348916e-07 -7.348916e-07 -7.348916e-07) to (5.1032432 5.1032432 5.1032432) with tilt (-4.9254751e-15 3.8245966e-15 5.308468e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843133 estimated absolute RMS force accuracy = 1.7587942e-05 estimated relative force accuracy = 1.2214149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.001925326 -13.234763 3509643.2 3509643.2 3509643.2 -0.0027007593 -0.012104396 -0.034868868 -13.234763 3509643.2 3509643.2 3509643.2 -0.0027007593 -0.012104396 -0.034868868 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3507602e-07 -7.348916e-07 -7.348916e-07) to (5.1045238 5.1032432 5.1032432) with tilt (-4.9254751e-15 3.8245966e-15 5.308468e-15) triclinic box = (-7.3507602e-07 -7.3507601e-07 -7.348916e-07) to (5.1045238 5.1045238 5.1032432) with tilt (-4.9254751e-15 3.8245966e-15 5.308468e-15) triclinic box = (-7.3507602e-07 -7.3507601e-07 -7.3507602e-07) to (5.1045238 5.1045238 5.1045238) with tilt (-4.9254751e-15 3.8245966e-15 5.308468e-15) triclinic box = (-7.3507602e-07 -7.3507601e-07 -7.3507602e-07) to (5.1045238 5.1045238 5.1045238) with tilt (-4.9267111e-15 3.8245966e-15 5.308468e-15) triclinic box = (-7.3507602e-07 -7.3507601e-07 -7.3507602e-07) to (5.1045238 5.1045238 5.1045238) with tilt (-4.9267111e-15 3.8255564e-15 5.308468e-15) triclinic box = (-7.3507602e-07 -7.3507601e-07 -7.3507602e-07) to (5.1045238 5.1045238 5.1045238) with tilt (-4.9267111e-15 3.8255564e-15 5.3098001e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431075 estimated absolute RMS force accuracy = 1.758576e-05 estimated relative force accuracy = 1.2212634e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0019105732 -13.23364 3503233.2 3503233.2 3503233.2 -0.013456365 -0.024746829 -0.0042642977 -13.23364 3503233.2 3503233.2 3503233.2 -0.013456365 -0.024746829 -0.0042642977 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3526043e-07 -7.3507601e-07 -7.3507602e-07) to (5.1058044 5.1045238 5.1045238) with tilt (-4.9267111e-15 3.8255564e-15 5.3098001e-15) triclinic box = (-7.3526043e-07 -7.3526043e-07 -7.3507602e-07) to (5.1058044 5.1058044 5.1045238) with tilt (-4.9267111e-15 3.8255564e-15 5.3098001e-15) triclinic box = (-7.3526043e-07 -7.3526043e-07 -7.3526043e-07) to (5.1058044 5.1058044 5.1058044) with tilt (-4.9267111e-15 3.8255564e-15 5.3098001e-15) triclinic box = (-7.3526043e-07 -7.3526043e-07 -7.3526043e-07) to (5.1058044 5.1058044 5.1058044) with tilt (-4.9279471e-15 3.8255564e-15 5.3098001e-15) triclinic box = (-7.3526043e-07 -7.3526043e-07 -7.3526043e-07) to (5.1058044 5.1058044 5.1058044) with tilt (-4.9279471e-15 3.8265161e-15 5.3098001e-15) triclinic box = (-7.3526043e-07 -7.3526043e-07 -7.3526043e-07) to (5.1058044 5.1058044 5.1058044) with tilt (-4.9279471e-15 3.8265161e-15 5.3111322e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843082 estimated absolute RMS force accuracy = 1.758358e-05 estimated relative force accuracy = 1.221112e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0018970522 -13.232528 3496839.3 3496839.3 3496839.3 0.015079373 -0.035921637 0.023997838 -13.232528 3496839.3 3496839.3 3496839.3 0.015079373 -0.035921637 0.023997838 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67464 ave 67464 max 67464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67464 Ave neighs/atom = 3373.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3544485e-07 -7.3526043e-07 -7.3526043e-07) to (5.107085 5.1058044 5.1058044) with tilt (-4.9279471e-15 3.8265161e-15 5.3111322e-15) triclinic box = (-7.3544485e-07 -7.3544484e-07 -7.3526043e-07) to (5.107085 5.107085 5.1058044) with tilt (-4.9279471e-15 3.8265161e-15 5.3111322e-15) triclinic box = (-7.3544485e-07 -7.3544484e-07 -7.3544485e-07) to (5.107085 5.107085 5.107085) with tilt (-4.9279471e-15 3.8265161e-15 5.3111322e-15) triclinic box = (-7.3544485e-07 -7.3544484e-07 -7.3544485e-07) to (5.107085 5.107085 5.107085) with tilt (-4.9291831e-15 3.8265161e-15 5.3111322e-15) triclinic box = (-7.3544485e-07 -7.3544484e-07 -7.3544485e-07) to (5.107085 5.107085 5.107085) with tilt (-4.9291831e-15 3.8274759e-15 5.3111322e-15) triclinic box = (-7.3544485e-07 -7.3544484e-07 -7.3544485e-07) to (5.107085 5.107085 5.107085) with tilt (-4.9291831e-15 3.8274759e-15 5.3124643e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430565 estimated absolute RMS force accuracy = 1.7581402e-05 estimated relative force accuracy = 1.2209608e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.001882108 -13.23142 3490452 3490451.9 3490451.9 -0.034771221 0.0091884926 0.018627427 -13.23142 3490452 3490451.9 3490451.9 -0.034771221 0.0091884926 0.018627427 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67368 ave 67368 max 67368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67368 Ave neighs/atom = 3368.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3562926e-07 -7.3544484e-07 -7.3544485e-07) to (5.1083656 5.107085 5.107085) with tilt (-4.9291831e-15 3.8274759e-15 5.3124643e-15) triclinic box = (-7.3562926e-07 -7.3562926e-07 -7.3544485e-07) to (5.1083656 5.1083656 5.107085) with tilt (-4.9291831e-15 3.8274759e-15 5.3124643e-15) triclinic box = (-7.3562926e-07 -7.3562926e-07 -7.3562926e-07) to (5.1083656 5.1083656 5.1083656) with tilt (-4.9291831e-15 3.8274759e-15 5.3124643e-15) triclinic box = (-7.3562926e-07 -7.3562926e-07 -7.3562926e-07) to (5.1083656 5.1083656 5.1083656) with tilt (-4.9304191e-15 3.8274759e-15 5.3124643e-15) triclinic box = (-7.3562926e-07 -7.3562926e-07 -7.3562926e-07) to (5.1083656 5.1083656 5.1083656) with tilt (-4.9304191e-15 3.8284356e-15 5.3124643e-15) triclinic box = (-7.3562926e-07 -7.3562926e-07 -7.3562926e-07) to (5.1083656 5.1083656 5.1083656) with tilt (-4.9304191e-15 3.8284356e-15 5.3137964e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843031 estimated absolute RMS force accuracy = 1.7579226e-05 estimated relative force accuracy = 1.2208097e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0018651813 -13.230292 3484078.4 3484078.4 3484078.5 0.067969842 0.026672417 0.05015162 -13.230292 3484078.4 3484078.4 3484078.5 0.067969842 0.026672417 0.05015162 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67368 ave 67368 max 67368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67368 Ave neighs/atom = 3368.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3581368e-07 -7.3562926e-07 -7.3562926e-07) to (5.1096463 5.1083656 5.1083656) with tilt (-4.9304191e-15 3.8284356e-15 5.3137964e-15) triclinic box = (-7.3581368e-07 -7.3581367e-07 -7.3562926e-07) to (5.1096463 5.1096463 5.1083656) with tilt (-4.9304191e-15 3.8284356e-15 5.3137964e-15) triclinic box = (-7.3581368e-07 -7.3581367e-07 -7.3581368e-07) to (5.1096463 5.1096463 5.1096463) with tilt (-4.9304191e-15 3.8284356e-15 5.3137964e-15) triclinic box = (-7.3581368e-07 -7.3581367e-07 -7.3581368e-07) to (5.1096463 5.1096463 5.1096463) with tilt (-4.9316551e-15 3.8284356e-15 5.3137964e-15) triclinic box = (-7.3581368e-07 -7.3581367e-07 -7.3581368e-07) to (5.1096463 5.1096463 5.1096463) with tilt (-4.9316551e-15 3.8293954e-15 5.3137964e-15) triclinic box = (-7.3581368e-07 -7.3581367e-07 -7.3581368e-07) to (5.1096463 5.1096463 5.1096463) with tilt (-4.9316551e-15 3.8293954e-15 5.3151285e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430055 estimated absolute RMS force accuracy = 1.7577052e-05 estimated relative force accuracy = 1.2206587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.001853301 -13.229157 3477717.4 3477717.3 3477717.3 -0.034465823 -0.0029242876 -0.015434207 -13.229157 3477717.4 3477717.3 3477717.3 -0.034465823 -0.0029242876 -0.015434207 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67320 ave 67320 max 67320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67320 Ave neighs/atom = 3366 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3599809e-07 -7.3581367e-07 -7.3581368e-07) to (5.1109269 5.1096463 5.1096463) with tilt (-4.9316551e-15 3.8293954e-15 5.3151285e-15) triclinic box = (-7.3599809e-07 -7.3599809e-07 -7.3581368e-07) to (5.1109269 5.1109269 5.1096463) with tilt (-4.9316551e-15 3.8293954e-15 5.3151285e-15) triclinic box = (-7.3599809e-07 -7.3599809e-07 -7.3599809e-07) to (5.1109269 5.1109269 5.1109269) with tilt (-4.9316551e-15 3.8293954e-15 5.3151285e-15) triclinic box = (-7.3599809e-07 -7.3599809e-07 -7.3599809e-07) to (5.1109269 5.1109269 5.1109269) with tilt (-4.9328911e-15 3.8293954e-15 5.3151285e-15) triclinic box = (-7.3599809e-07 -7.3599809e-07 -7.3599809e-07) to (5.1109269 5.1109269 5.1109269) with tilt (-4.9328911e-15 3.8303551e-15 5.3151285e-15) triclinic box = (-7.3599809e-07 -7.3599809e-07 -7.3599809e-07) to (5.1109269 5.1109269 5.1109269) with tilt (-4.9328911e-15 3.8303551e-15 5.3164606e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184298 estimated absolute RMS force accuracy = 1.757488e-05 estimated relative force accuracy = 1.2205079e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0018385764 -13.228053 3471366.4 3471366.3 3471366.4 0.029235097 0.02044278 0.03214406 -13.228053 3471366.4 3471366.3 3471366.4 0.029235097 0.02044278 0.03214406 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67080 ave 67080 max 67080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67080 Ave neighs/atom = 3354 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3618251e-07 -7.3599809e-07 -7.3599809e-07) to (5.1122075 5.1109269 5.1109269) with tilt (-4.9328911e-15 3.8303551e-15 5.3164606e-15) triclinic box = (-7.3618251e-07 -7.361825e-07 -7.3599809e-07) to (5.1122075 5.1122075 5.1109269) with tilt (-4.9328911e-15 3.8303551e-15 5.3164606e-15) triclinic box = (-7.3618251e-07 -7.361825e-07 -7.3618251e-07) to (5.1122075 5.1122075 5.1122075) with tilt (-4.9328911e-15 3.8303551e-15 5.3164606e-15) triclinic box = (-7.3618251e-07 -7.361825e-07 -7.3618251e-07) to (5.1122075 5.1122075 5.1122075) with tilt (-4.9341271e-15 3.8303551e-15 5.3164606e-15) triclinic box = (-7.3618251e-07 -7.361825e-07 -7.3618251e-07) to (5.1122075 5.1122075 5.1122075) with tilt (-4.9341271e-15 3.8313149e-15 5.3164606e-15) triclinic box = (-7.3618251e-07 -7.361825e-07 -7.3618251e-07) to (5.1122075 5.1122075 5.1122075) with tilt (-4.9341271e-15 3.8313149e-15 5.3177927e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429545 estimated absolute RMS force accuracy = 1.757271e-05 estimated relative force accuracy = 1.2203572e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0018232496 -13.226915 3465032.2 3465032.2 3465032.3 0.022573761 -0.031798133 0.026941169 -13.226915 3465032.2 3465032.2 3465032.3 0.022573761 -0.031798133 0.026941169 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67080 ave 67080 max 67080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67080 Ave neighs/atom = 3354 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3636692e-07 -7.361825e-07 -7.3618251e-07) to (5.1134881 5.1122075 5.1122075) with tilt (-4.9341271e-15 3.8313149e-15 5.3177927e-15) triclinic box = (-7.3636692e-07 -7.3636692e-07 -7.3618251e-07) to (5.1134881 5.1134881 5.1122075) with tilt (-4.9341271e-15 3.8313149e-15 5.3177927e-15) triclinic box = (-7.3636692e-07 -7.3636692e-07 -7.3636692e-07) to (5.1134881 5.1134881 5.1134881) with tilt (-4.9341271e-15 3.8313149e-15 5.3177927e-15) triclinic box = (-7.3636692e-07 -7.3636692e-07 -7.3636692e-07) to (5.1134881 5.1134881 5.1134881) with tilt (-4.9353631e-15 3.8313149e-15 5.3177927e-15) triclinic box = (-7.3636692e-07 -7.3636692e-07 -7.3636692e-07) to (5.1134881 5.1134881 5.1134881) with tilt (-4.9353631e-15 3.8322746e-15 5.3177927e-15) triclinic box = (-7.3636692e-07 -7.3636692e-07 -7.3636692e-07) to (5.1134881 5.1134881 5.1134881) with tilt (-4.9353631e-15 3.8322746e-15 5.3191249e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842929 estimated absolute RMS force accuracy = 1.7570541e-05 estimated relative force accuracy = 1.2202066e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0018074156 -13.225779 3458706.2 3458706.2 3458706.2 -0.03979385 -0.0038127968 -0.0038761298 -13.225779 3458706.2 3458706.2 3458706.2 -0.03979385 -0.0038127968 -0.0038761298 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67080 ave 67080 max 67080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67080 Ave neighs/atom = 3354 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3655133e-07 -7.3636692e-07 -7.3636692e-07) to (5.1147687 5.1134881 5.1134881) with tilt (-4.9353631e-15 3.8322746e-15 5.3191249e-15) triclinic box = (-7.3655133e-07 -7.3655133e-07 -7.3636692e-07) to (5.1147687 5.1147687 5.1134881) with tilt (-4.9353631e-15 3.8322746e-15 5.3191249e-15) triclinic box = (-7.3655133e-07 -7.3655133e-07 -7.3655133e-07) to (5.1147687 5.1147687 5.1147687) with tilt (-4.9353631e-15 3.8322746e-15 5.3191249e-15) triclinic box = (-7.3655133e-07 -7.3655133e-07 -7.3655133e-07) to (5.1147687 5.1147687 5.1147687) with tilt (-4.9365991e-15 3.8322746e-15 5.3191249e-15) triclinic box = (-7.3655133e-07 -7.3655133e-07 -7.3655133e-07) to (5.1147687 5.1147687 5.1147687) with tilt (-4.9365991e-15 3.8332344e-15 5.3191249e-15) triclinic box = (-7.3655133e-07 -7.3655133e-07 -7.3655133e-07) to (5.1147687 5.1147687 5.1147687) with tilt (-4.9365991e-15 3.8332344e-15 5.320457e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429035 estimated absolute RMS force accuracy = 1.7568375e-05 estimated relative force accuracy = 1.2200561e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0017936891 -13.22466 3452394.4 3452394.4 3452394.4 0.061408719 0.038912548 -0.0009469142 -13.22466 3452394.4 3452394.4 3452394.4 0.061408719 0.038912548 -0.0009469142 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66984 ave 66984 max 66984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66984 Ave neighs/atom = 3349.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3673575e-07 -7.3655133e-07 -7.3655133e-07) to (5.1160493 5.1147687 5.1147687) with tilt (-4.9365991e-15 3.8332344e-15 5.320457e-15) triclinic box = (-7.3673575e-07 -7.3673575e-07 -7.3655133e-07) to (5.1160493 5.1160493 5.1147687) with tilt (-4.9365991e-15 3.8332344e-15 5.320457e-15) triclinic box = (-7.3673575e-07 -7.3673575e-07 -7.3673575e-07) to (5.1160493 5.1160493 5.1160493) with tilt (-4.9365991e-15 3.8332344e-15 5.320457e-15) triclinic box = (-7.3673575e-07 -7.3673575e-07 -7.3673575e-07) to (5.1160493 5.1160493 5.1160493) with tilt (-4.9378351e-15 3.8332344e-15 5.320457e-15) triclinic box = (-7.3673575e-07 -7.3673575e-07 -7.3673575e-07) to (5.1160493 5.1160493 5.1160493) with tilt (-4.9378351e-15 3.8341941e-15 5.320457e-15) triclinic box = (-7.3673575e-07 -7.3673575e-07 -7.3673575e-07) to (5.1160493 5.1160493 5.1160493) with tilt (-4.9378351e-15 3.8341941e-15 5.3217891e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428781 estimated absolute RMS force accuracy = 1.756621e-05 estimated relative force accuracy = 1.2199058e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.001778137 -13.223521 3446098.1 3446098.1 3446098.1 -0.012829394 -0.033866293 0.045027518 -13.223521 3446098.1 3446098.1 3446098.1 -0.012829394 -0.033866293 0.045027518 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66744 ave 66744 max 66744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66744 Ave neighs/atom = 3337.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3692016e-07 -7.3673575e-07 -7.3673575e-07) to (5.1173299 5.1160493 5.1160493) with tilt (-4.9378351e-15 3.8341941e-15 5.3217891e-15) triclinic box = (-7.3692016e-07 -7.3692016e-07 -7.3673575e-07) to (5.1173299 5.1173299 5.1160493) with tilt (-4.9378351e-15 3.8341941e-15 5.3217891e-15) triclinic box = (-7.3692016e-07 -7.3692016e-07 -7.3692016e-07) to (5.1173299 5.1173299 5.1173299) with tilt (-4.9378351e-15 3.8341941e-15 5.3217891e-15) triclinic box = (-7.3692016e-07 -7.3692016e-07 -7.3692016e-07) to (5.1173299 5.1173299 5.1173299) with tilt (-4.9390711e-15 3.8341941e-15 5.3217891e-15) triclinic box = (-7.3692016e-07 -7.3692016e-07 -7.3692016e-07) to (5.1173299 5.1173299 5.1173299) with tilt (-4.9390711e-15 3.8351539e-15 5.3217891e-15) triclinic box = (-7.3692016e-07 -7.3692016e-07 -7.3692016e-07) to (5.1173299 5.1173299 5.1173299) with tilt (-4.9390711e-15 3.8351539e-15 5.3231212e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428526 estimated absolute RMS force accuracy = 1.7564048e-05 estimated relative force accuracy = 1.2197556e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0017654149 -13.222378 3439809.4 3439809.6 3439809.4 0.014928931 0.020096912 -0.030729706 -13.222378 3439809.4 3439809.6 3439809.4 0.014928931 0.020096912 -0.030729706 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66648 ave 66648 max 66648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66648 Ave neighs/atom = 3332.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3710458e-07 -7.3692016e-07 -7.3692016e-07) to (5.1186106 5.1173299 5.1173299) with tilt (-4.9390711e-15 3.8351539e-15 5.3231212e-15) triclinic box = (-7.3710458e-07 -7.3710457e-07 -7.3692016e-07) to (5.1186106 5.1186106 5.1173299) with tilt (-4.9390711e-15 3.8351539e-15 5.3231212e-15) triclinic box = (-7.3710458e-07 -7.3710457e-07 -7.3710458e-07) to (5.1186106 5.1186106 5.1186106) with tilt (-4.9390711e-15 3.8351539e-15 5.3231212e-15) triclinic box = (-7.3710458e-07 -7.3710457e-07 -7.3710458e-07) to (5.1186106 5.1186106 5.1186106) with tilt (-4.9403071e-15 3.8351539e-15 5.3231212e-15) triclinic box = (-7.3710458e-07 -7.3710457e-07 -7.3710458e-07) to (5.1186106 5.1186106 5.1186106) with tilt (-4.9403071e-15 3.8361136e-15 5.3231212e-15) triclinic box = (-7.3710458e-07 -7.3710457e-07 -7.3710458e-07) to (5.1186106 5.1186106 5.1186106) with tilt (-4.9403071e-15 3.8361136e-15 5.3244533e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428271 estimated absolute RMS force accuracy = 1.7561887e-05 estimated relative force accuracy = 1.2196056e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0017483347 -13.221237 3433537 3433537 3433537 -0.01303102 0.03161613 0.045713276 -13.221237 3433537 3433537 3433537 -0.01303102 0.03161613 0.045713276 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66648 ave 66648 max 66648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66648 Ave neighs/atom = 3332.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3728899e-07 -7.3710457e-07 -7.3710458e-07) to (5.1198912 5.1186106 5.1186106) with tilt (-4.9403071e-15 3.8361136e-15 5.3244533e-15) triclinic box = (-7.3728899e-07 -7.3728899e-07 -7.3710458e-07) to (5.1198912 5.1198912 5.1186106) with tilt (-4.9403071e-15 3.8361136e-15 5.3244533e-15) triclinic box = (-7.3728899e-07 -7.3728899e-07 -7.3728899e-07) to (5.1198912 5.1198912 5.1198912) with tilt (-4.9403071e-15 3.8361136e-15 5.3244533e-15) triclinic box = (-7.3728899e-07 -7.3728899e-07 -7.3728899e-07) to (5.1198912 5.1198912 5.1198912) with tilt (-4.9415431e-15 3.8361136e-15 5.3244533e-15) triclinic box = (-7.3728899e-07 -7.3728899e-07 -7.3728899e-07) to (5.1198912 5.1198912 5.1198912) with tilt (-4.9415431e-15 3.8370734e-15 5.3244533e-15) triclinic box = (-7.3728899e-07 -7.3728899e-07 -7.3728899e-07) to (5.1198912 5.1198912 5.1198912) with tilt (-4.9415431e-15 3.8370734e-15 5.3257854e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428017 estimated absolute RMS force accuracy = 1.7559728e-05 estimated relative force accuracy = 1.2194556e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0017349185 -13.220096 3427277.4 3427277.5 3427277.5 0.065651987 0.035889376 0.029561561 -13.220096 3427277.4 3427277.5 3427277.5 0.065651987 0.035889376 0.029561561 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66648 ave 66648 max 66648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66648 Ave neighs/atom = 3332.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3747341e-07 -7.3728899e-07 -7.3728899e-07) to (5.1211718 5.1198912 5.1198912) with tilt (-4.9415431e-15 3.8370734e-15 5.3257854e-15) triclinic box = (-7.3747341e-07 -7.374734e-07 -7.3728899e-07) to (5.1211718 5.1211718 5.1198912) with tilt (-4.9415431e-15 3.8370734e-15 5.3257854e-15) triclinic box = (-7.3747341e-07 -7.374734e-07 -7.3747341e-07) to (5.1211718 5.1211718 5.1211718) with tilt (-4.9415431e-15 3.8370734e-15 5.3257854e-15) triclinic box = (-7.3747341e-07 -7.374734e-07 -7.3747341e-07) to (5.1211718 5.1211718 5.1211718) with tilt (-4.9427791e-15 3.8370734e-15 5.3257854e-15) triclinic box = (-7.3747341e-07 -7.374734e-07 -7.3747341e-07) to (5.1211718 5.1211718 5.1211718) with tilt (-4.9427791e-15 3.8380331e-15 5.3257854e-15) triclinic box = (-7.3747341e-07 -7.374734e-07 -7.3747341e-07) to (5.1211718 5.1211718 5.1211718) with tilt (-4.9427791e-15 3.8380331e-15 5.3271175e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427762 estimated absolute RMS force accuracy = 1.7557571e-05 estimated relative force accuracy = 1.2193058e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0017209839 -13.218954 3421030 3421030 3421029.9 -0.031715579 0.012136839 0.038003806 -13.218954 3421030 3421030 3421029.9 -0.031715579 0.012136839 0.038003806 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66456 ave 66456 max 66456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66456 Ave neighs/atom = 3322.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3765782e-07 -7.374734e-07 -7.3747341e-07) to (5.1224524 5.1211718 5.1211718) with tilt (-4.9427791e-15 3.8380331e-15 5.3271175e-15) triclinic box = (-7.3765782e-07 -7.3765782e-07 -7.3747341e-07) to (5.1224524 5.1224524 5.1211718) with tilt (-4.9427791e-15 3.8380331e-15 5.3271175e-15) triclinic box = (-7.3765782e-07 -7.3765782e-07 -7.3765782e-07) to (5.1224524 5.1224524 5.1224524) with tilt (-4.9427791e-15 3.8380331e-15 5.3271175e-15) triclinic box = (-7.3765782e-07 -7.3765782e-07 -7.3765782e-07) to (5.1224524 5.1224524 5.1224524) with tilt (-4.9440151e-15 3.8380331e-15 5.3271175e-15) triclinic box = (-7.3765782e-07 -7.3765782e-07 -7.3765782e-07) to (5.1224524 5.1224524 5.1224524) with tilt (-4.9440151e-15 3.8389929e-15 5.3271175e-15) triclinic box = (-7.3765782e-07 -7.3765782e-07 -7.3765782e-07) to (5.1224524 5.1224524 5.1224524) with tilt (-4.9440151e-15 3.8389929e-15 5.3284496e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427508 estimated absolute RMS force accuracy = 1.7555416e-05 estimated relative force accuracy = 1.2191562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0017047123 -13.217791 3414796.1 3414796 3414796.1 0.045134687 -0.023519721 -0.038975694 -13.217791 3414796.1 3414796 3414796.1 0.045134687 -0.023519721 -0.038975694 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66456 ave 66456 max 66456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66456 Ave neighs/atom = 3322.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3784224e-07 -7.3765782e-07 -7.3765782e-07) to (5.123733 5.1224524 5.1224524) with tilt (-4.9440151e-15 3.8389929e-15 5.3284496e-15) triclinic box = (-7.3784224e-07 -7.3784223e-07 -7.3765782e-07) to (5.123733 5.123733 5.1224524) with tilt (-4.9440151e-15 3.8389929e-15 5.3284496e-15) triclinic box = (-7.3784224e-07 -7.3784223e-07 -7.3784224e-07) to (5.123733 5.123733 5.123733) with tilt (-4.9440151e-15 3.8389929e-15 5.3284496e-15) triclinic box = (-7.3784224e-07 -7.3784223e-07 -7.3784224e-07) to (5.123733 5.123733 5.123733) with tilt (-4.9452511e-15 3.8389929e-15 5.3284496e-15) triclinic box = (-7.3784224e-07 -7.3784223e-07 -7.3784224e-07) to (5.123733 5.123733 5.123733) with tilt (-4.9452511e-15 3.8399526e-15 5.3284496e-15) triclinic box = (-7.3784224e-07 -7.3784223e-07 -7.3784224e-07) to (5.123733 5.123733 5.123733) with tilt (-4.9452511e-15 3.8399526e-15 5.3297818e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427254 estimated absolute RMS force accuracy = 1.7553263e-05 estimated relative force accuracy = 1.2190067e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016903887 -13.216654 3408569.9 3408570 3408569.9 0.076920947 0.013025355 -0.012082472 -13.216654 3408569.9 3408570 3408569.9 0.076920947 0.013025355 -0.012082472 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3802665e-07 -7.3784223e-07 -7.3784224e-07) to (5.1250136 5.123733 5.123733) with tilt (-4.9452511e-15 3.8399526e-15 5.3297818e-15) triclinic box = (-7.3802665e-07 -7.3802665e-07 -7.3784224e-07) to (5.1250136 5.1250136 5.123733) with tilt (-4.9452511e-15 3.8399526e-15 5.3297818e-15) triclinic box = (-7.3802665e-07 -7.3802665e-07 -7.3802665e-07) to (5.1250136 5.1250136 5.1250136) with tilt (-4.9452511e-15 3.8399526e-15 5.3297818e-15) triclinic box = (-7.3802665e-07 -7.3802665e-07 -7.3802665e-07) to (5.1250136 5.1250136 5.1250136) with tilt (-4.9464871e-15 3.8399526e-15 5.3297818e-15) triclinic box = (-7.3802665e-07 -7.3802665e-07 -7.3802665e-07) to (5.1250136 5.1250136 5.1250136) with tilt (-4.9464871e-15 3.8409123e-15 5.3297818e-15) triclinic box = (-7.3802665e-07 -7.3802665e-07 -7.3802665e-07) to (5.1250136 5.1250136 5.1250136) with tilt (-4.9464871e-15 3.8409123e-15 5.3311139e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426999 estimated absolute RMS force accuracy = 1.7551112e-05 estimated relative force accuracy = 1.2188573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016767126 -13.21549 3402363.4 3402363.4 3402363.5 0.049124718 -0.02379871 -0.017522684 -13.21549 3402363.4 3402363.4 3402363.5 0.049124718 -0.02379871 -0.017522684 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3821106e-07 -7.3802665e-07 -7.3802665e-07) to (5.1262942 5.1250136 5.1250136) with tilt (-4.9464871e-15 3.8409123e-15 5.3311139e-15) triclinic box = (-7.3821106e-07 -7.3821106e-07 -7.3802665e-07) to (5.1262942 5.1262942 5.1250136) with tilt (-4.9464871e-15 3.8409123e-15 5.3311139e-15) triclinic box = (-7.3821106e-07 -7.3821106e-07 -7.3821106e-07) to (5.1262942 5.1262942 5.1262942) with tilt (-4.9464871e-15 3.8409123e-15 5.3311139e-15) triclinic box = (-7.3821106e-07 -7.3821106e-07 -7.3821106e-07) to (5.1262942 5.1262942 5.1262942) with tilt (-4.9477231e-15 3.8409123e-15 5.3311139e-15) triclinic box = (-7.3821106e-07 -7.3821106e-07 -7.3821106e-07) to (5.1262942 5.1262942 5.1262942) with tilt (-4.9477231e-15 3.8418721e-15 5.3311139e-15) triclinic box = (-7.3821106e-07 -7.3821106e-07 -7.3821106e-07) to (5.1262942 5.1262942 5.1262942) with tilt (-4.9477231e-15 3.8418721e-15 5.332446e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426745 estimated absolute RMS force accuracy = 1.7548963e-05 estimated relative force accuracy = 1.218708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016615484 -13.214341 3396163.5 3396163.6 3396163.5 -0.0081896398 0.052035085 -0.049309463 -13.214341 3396163.5 3396163.6 3396163.5 -0.0081896398 0.052035085 -0.049309463 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3839548e-07 -7.3821106e-07 -7.3821106e-07) to (5.1275748 5.1262942 5.1262942) with tilt (-4.9477231e-15 3.8418721e-15 5.332446e-15) triclinic box = (-7.3839548e-07 -7.3839548e-07 -7.3821106e-07) to (5.1275748 5.1275748 5.1262942) with tilt (-4.9477231e-15 3.8418721e-15 5.332446e-15) triclinic box = (-7.3839548e-07 -7.3839548e-07 -7.3839548e-07) to (5.1275748 5.1275748 5.1275748) with tilt (-4.9477231e-15 3.8418721e-15 5.332446e-15) triclinic box = (-7.3839548e-07 -7.3839548e-07 -7.3839548e-07) to (5.1275748 5.1275748 5.1275748) with tilt (-4.9489591e-15 3.8418721e-15 5.332446e-15) triclinic box = (-7.3839548e-07 -7.3839548e-07 -7.3839548e-07) to (5.1275748 5.1275748 5.1275748) with tilt (-4.9489591e-15 3.8428318e-15 5.332446e-15) triclinic box = (-7.3839548e-07 -7.3839548e-07 -7.3839548e-07) to (5.1275748 5.1275748 5.1275748) with tilt (-4.9489591e-15 3.8428318e-15 5.3337781e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426491 estimated absolute RMS force accuracy = 1.7546815e-05 estimated relative force accuracy = 1.2185589e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016448975 -13.213169 3389980.6 3389980.7 3389980.7 0.013642248 0.057923296 0.023866632 -13.213169 3389980.6 3389980.7 3389980.7 0.013642248 0.057923296 0.023866632 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3857989e-07 -7.3839548e-07 -7.3839548e-07) to (5.1288555 5.1275748 5.1275748) with tilt (-4.9489591e-15 3.8428318e-15 5.3337781e-15) triclinic box = (-7.3857989e-07 -7.3857989e-07 -7.3839548e-07) to (5.1288555 5.1288555 5.1275748) with tilt (-4.9489591e-15 3.8428318e-15 5.3337781e-15) triclinic box = (-7.3857989e-07 -7.3857989e-07 -7.3857989e-07) to (5.1288555 5.1288555 5.1288555) with tilt (-4.9489591e-15 3.8428318e-15 5.3337781e-15) triclinic box = (-7.3857989e-07 -7.3857989e-07 -7.3857989e-07) to (5.1288555 5.1288555 5.1288555) with tilt (-4.9501951e-15 3.8428318e-15 5.3337781e-15) triclinic box = (-7.3857989e-07 -7.3857989e-07 -7.3857989e-07) to (5.1288555 5.1288555 5.1288555) with tilt (-4.9501951e-15 3.8437916e-15 5.3337781e-15) triclinic box = (-7.3857989e-07 -7.3857989e-07 -7.3857989e-07) to (5.1288555 5.1288555 5.1288555) with tilt (-4.9501951e-15 3.8437916e-15 5.3351102e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426237 estimated absolute RMS force accuracy = 1.7544669e-05 estimated relative force accuracy = 1.2184099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016318261 -13.212003 3383810.4 3383810.4 3383810.4 -0.022398435 0.0056907343 -0.0058720915 -13.212003 3383810.4 3383810.4 3383810.4 -0.022398435 0.0056907343 -0.0058720915 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3876431e-07 -7.3857989e-07 -7.3857989e-07) to (5.1301361 5.1288555 5.1288555) with tilt (-4.9501951e-15 3.8437916e-15 5.3351102e-15) triclinic box = (-7.3876431e-07 -7.387643e-07 -7.3857989e-07) to (5.1301361 5.1301361 5.1288555) with tilt (-4.9501951e-15 3.8437916e-15 5.3351102e-15) triclinic box = (-7.3876431e-07 -7.387643e-07 -7.3876431e-07) to (5.1301361 5.1301361 5.1301361) with tilt (-4.9501951e-15 3.8437916e-15 5.3351102e-15) triclinic box = (-7.3876431e-07 -7.387643e-07 -7.3876431e-07) to (5.1301361 5.1301361 5.1301361) with tilt (-4.9514311e-15 3.8437916e-15 5.3351102e-15) triclinic box = (-7.3876431e-07 -7.387643e-07 -7.3876431e-07) to (5.1301361 5.1301361 5.1301361) with tilt (-4.9514311e-15 3.8447513e-15 5.3351102e-15) triclinic box = (-7.3876431e-07 -7.387643e-07 -7.3876431e-07) to (5.1301361 5.1301361 5.1301361) with tilt (-4.9514311e-15 3.8447513e-15 5.3364423e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425983 estimated absolute RMS force accuracy = 1.7542526e-05 estimated relative force accuracy = 1.218261e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016151503 -13.210856 3377645.6 3377645.6 3377645.6 0.01721318 0.013370932 0.022382215 -13.210856 3377645.6 3377645.6 3377645.6 0.01721318 0.013370932 0.022382215 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3894872e-07 -7.387643e-07 -7.3876431e-07) to (5.1314167 5.1301361 5.1301361) with tilt (-4.9514311e-15 3.8447513e-15 5.3364423e-15) triclinic box = (-7.3894872e-07 -7.3894872e-07 -7.3876431e-07) to (5.1314167 5.1314167 5.1301361) with tilt (-4.9514311e-15 3.8447513e-15 5.3364423e-15) triclinic box = (-7.3894872e-07 -7.3894872e-07 -7.3894872e-07) to (5.1314167 5.1314167 5.1314167) with tilt (-4.9514311e-15 3.8447513e-15 5.3364423e-15) triclinic box = (-7.3894872e-07 -7.3894872e-07 -7.3894872e-07) to (5.1314167 5.1314167 5.1314167) with tilt (-4.9526671e-15 3.8447513e-15 5.3364423e-15) triclinic box = (-7.3894872e-07 -7.3894872e-07 -7.3894872e-07) to (5.1314167 5.1314167 5.1314167) with tilt (-4.9526671e-15 3.8457111e-15 5.3364423e-15) triclinic box = (-7.3894872e-07 -7.3894872e-07 -7.3894872e-07) to (5.1314167 5.1314167 5.1314167) with tilt (-4.9526671e-15 3.8457111e-15 5.3377744e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425729 estimated absolute RMS force accuracy = 1.7540384e-05 estimated relative force accuracy = 1.2181122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016007534 -13.209668 3371502.3 3371502.3 3371502.3 0.03761706 0.024963423 -0.0040899704 -13.209668 3371502.3 3371502.3 3371502.3 0.03761706 0.024963423 -0.0040899704 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3913314e-07 -7.3894872e-07 -7.3894872e-07) to (5.1326973 5.1314167 5.1314167) with tilt (-4.9526671e-15 3.8457111e-15 5.3377744e-15) triclinic box = (-7.3913314e-07 -7.3913313e-07 -7.3894872e-07) to (5.1326973 5.1326973 5.1314167) with tilt (-4.9526671e-15 3.8457111e-15 5.3377744e-15) triclinic box = (-7.3913314e-07 -7.3913313e-07 -7.3913314e-07) to (5.1326973 5.1326973 5.1326973) with tilt (-4.9526671e-15 3.8457111e-15 5.3377744e-15) triclinic box = (-7.3913314e-07 -7.3913313e-07 -7.3913314e-07) to (5.1326973 5.1326973 5.1326973) with tilt (-4.9539031e-15 3.8457111e-15 5.3377744e-15) triclinic box = (-7.3913314e-07 -7.3913313e-07 -7.3913314e-07) to (5.1326973 5.1326973 5.1326973) with tilt (-4.9539031e-15 3.8466708e-15 5.3377744e-15) triclinic box = (-7.3913314e-07 -7.3913313e-07 -7.3913314e-07) to (5.1326973 5.1326973 5.1326973) with tilt (-4.9539031e-15 3.8466708e-15 5.3391065e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425475 estimated absolute RMS force accuracy = 1.7538244e-05 estimated relative force accuracy = 1.2179636e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015867379 -13.208508 3365364.7 3365364.6 3365364.7 0.052733137 -0.014251833 -0.020623006 -13.208508 3365364.7 3365364.6 3365364.7 0.052733137 -0.014251833 -0.020623006 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3931755e-07 -7.3913313e-07 -7.3913314e-07) to (5.1339779 5.1326973 5.1326973) with tilt (-4.9539031e-15 3.8466708e-15 5.3391065e-15) triclinic box = (-7.3931755e-07 -7.3931755e-07 -7.3913314e-07) to (5.1339779 5.1339779 5.1326973) with tilt (-4.9539031e-15 3.8466708e-15 5.3391065e-15) triclinic box = (-7.3931755e-07 -7.3931755e-07 -7.3931755e-07) to (5.1339779 5.1339779 5.1339779) with tilt (-4.9539031e-15 3.8466708e-15 5.3391065e-15) triclinic box = (-7.3931755e-07 -7.3931755e-07 -7.3931755e-07) to (5.1339779 5.1339779 5.1339779) with tilt (-4.9551392e-15 3.8466708e-15 5.3391065e-15) triclinic box = (-7.3931755e-07 -7.3931755e-07 -7.3931755e-07) to (5.1339779 5.1339779 5.1339779) with tilt (-4.9551392e-15 3.8476306e-15 5.3391065e-15) triclinic box = (-7.3931755e-07 -7.3931755e-07 -7.3931755e-07) to (5.1339779 5.1339779 5.1339779) with tilt (-4.9551392e-15 3.8476306e-15 5.3404387e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425221 estimated absolute RMS force accuracy = 1.7536106e-05 estimated relative force accuracy = 1.2178151e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015715969 -13.20734 3359240.1 3359240.1 3359240.2 0.00810416 0.014113937 -0.024902012 -13.20734 3359240.1 3359240.1 3359240.2 0.00810416 0.014113937 -0.024902012 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3950197e-07 -7.3931755e-07 -7.3931755e-07) to (5.1352585 5.1339779 5.1339779) with tilt (-4.9551392e-15 3.8476306e-15 5.3404387e-15) triclinic box = (-7.3950197e-07 -7.3950196e-07 -7.3931755e-07) to (5.1352585 5.1352585 5.1339779) with tilt (-4.9551392e-15 3.8476306e-15 5.3404387e-15) triclinic box = (-7.3950197e-07 -7.3950196e-07 -7.3950197e-07) to (5.1352585 5.1352585 5.1352585) with tilt (-4.9551392e-15 3.8476306e-15 5.3404387e-15) triclinic box = (-7.3950197e-07 -7.3950196e-07 -7.3950197e-07) to (5.1352585 5.1352585 5.1352585) with tilt (-4.9563752e-15 3.8476306e-15 5.3404387e-15) triclinic box = (-7.3950197e-07 -7.3950196e-07 -7.3950197e-07) to (5.1352585 5.1352585 5.1352585) with tilt (-4.9563752e-15 3.8485903e-15 5.3404387e-15) triclinic box = (-7.3950197e-07 -7.3950196e-07 -7.3950197e-07) to (5.1352585 5.1352585 5.1352585) with tilt (-4.9563752e-15 3.8485903e-15 5.3417708e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424967 estimated absolute RMS force accuracy = 1.753397e-05 estimated relative force accuracy = 1.2176668e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015574868 -13.206159 3353128.9 3353128.8 3353128.8 -0.06108139 0.058089513 -0.037283544 -13.206159 3353128.9 3353128.8 3353128.8 -0.06108139 0.058089513 -0.037283544 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3968638e-07 -7.3950196e-07 -7.3950197e-07) to (5.1365391 5.1352585 5.1352585) with tilt (-4.9563752e-15 3.8485903e-15 5.3417708e-15) triclinic box = (-7.3968638e-07 -7.3968638e-07 -7.3950197e-07) to (5.1365391 5.1365391 5.1352585) with tilt (-4.9563752e-15 3.8485903e-15 5.3417708e-15) triclinic box = (-7.3968638e-07 -7.3968638e-07 -7.3968638e-07) to (5.1365391 5.1365391 5.1365391) with tilt (-4.9563752e-15 3.8485903e-15 5.3417708e-15) triclinic box = (-7.3968638e-07 -7.3968638e-07 -7.3968638e-07) to (5.1365391 5.1365391 5.1365391) with tilt (-4.9576112e-15 3.8485903e-15 5.3417708e-15) triclinic box = (-7.3968638e-07 -7.3968638e-07 -7.3968638e-07) to (5.1365391 5.1365391 5.1365391) with tilt (-4.9576112e-15 3.8495501e-15 5.3417708e-15) triclinic box = (-7.3968638e-07 -7.3968638e-07 -7.3968638e-07) to (5.1365391 5.1365391 5.1365391) with tilt (-4.9576112e-15 3.8495501e-15 5.3431029e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424714 estimated absolute RMS force accuracy = 1.7531835e-05 estimated relative force accuracy = 1.2175186e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015440662 -13.204961 3347036.7 3347036.7 3347036.7 -0.053248666 0.013279614 -0.045886774 -13.204961 3347036.7 3347036.7 3347036.7 -0.053248666 0.013279614 -0.045886774 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66168 ave 66168 max 66168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66168 Ave neighs/atom = 3308.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.398708e-07 -7.3968638e-07 -7.3968638e-07) to (5.1378197 5.1365391 5.1365391) with tilt (-4.9576112e-15 3.8495501e-15 5.3431029e-15) triclinic box = (-7.398708e-07 -7.3987079e-07 -7.3968638e-07) to (5.1378197 5.1378197 5.1365391) with tilt (-4.9576112e-15 3.8495501e-15 5.3431029e-15) triclinic box = (-7.398708e-07 -7.3987079e-07 -7.3987079e-07) to (5.1378197 5.1378197 5.1378197) with tilt (-4.9576112e-15 3.8495501e-15 5.3431029e-15) triclinic box = (-7.398708e-07 -7.3987079e-07 -7.3987079e-07) to (5.1378197 5.1378197 5.1378197) with tilt (-4.9588472e-15 3.8495501e-15 5.3431029e-15) triclinic box = (-7.398708e-07 -7.3987079e-07 -7.3987079e-07) to (5.1378197 5.1378197 5.1378197) with tilt (-4.9588472e-15 3.8505098e-15 5.3431029e-15) triclinic box = (-7.398708e-07 -7.3987079e-07 -7.3987079e-07) to (5.1378197 5.1378197 5.1378197) with tilt (-4.9588472e-15 3.8505098e-15 5.344435e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842446 estimated absolute RMS force accuracy = 1.7529703e-05 estimated relative force accuracy = 1.2173705e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015287946 -13.203803 3340946 3340946 3340946 -0.013679042 -0.012336512 -0.064914551 -13.203803 3340946 3340946 3340946 -0.013679042 -0.012336512 -0.064914551 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66168 ave 66168 max 66168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66168 Ave neighs/atom = 3308.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4005521e-07 -7.3987079e-07 -7.3987079e-07) to (5.1391004 5.1378197 5.1378197) with tilt (-4.9588472e-15 3.8505098e-15 5.344435e-15) triclinic box = (-7.4005521e-07 -7.4005521e-07 -7.3987079e-07) to (5.1391004 5.1391004 5.1378197) with tilt (-4.9588472e-15 3.8505098e-15 5.344435e-15) triclinic box = (-7.4005521e-07 -7.4005521e-07 -7.4005521e-07) to (5.1391004 5.1391004 5.1391004) with tilt (-4.9588472e-15 3.8505098e-15 5.344435e-15) triclinic box = (-7.4005521e-07 -7.4005521e-07 -7.4005521e-07) to (5.1391004 5.1391004 5.1391004) with tilt (-4.9600832e-15 3.8505098e-15 5.344435e-15) triclinic box = (-7.4005521e-07 -7.4005521e-07 -7.4005521e-07) to (5.1391004 5.1391004 5.1391004) with tilt (-4.9600832e-15 3.8514696e-15 5.344435e-15) triclinic box = (-7.4005521e-07 -7.4005521e-07 -7.4005521e-07) to (5.1391004 5.1391004 5.1391004) with tilt (-4.9600832e-15 3.8514696e-15 5.3457671e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424206 estimated absolute RMS force accuracy = 1.7527572e-05 estimated relative force accuracy = 1.2172225e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015131416 -13.202607 3334871.6 3334871.6 3334871.6 0.031398119 0.017580613 -0.019466875 -13.202607 3334871.6 3334871.6 3334871.6 0.031398119 0.017580613 -0.019466875 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65976 ave 65976 max 65976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65976 Ave neighs/atom = 3298.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4023962e-07 -7.4005521e-07 -7.4005521e-07) to (5.140381 5.1391004 5.1391004) with tilt (-4.9600832e-15 3.8514696e-15 5.3457671e-15) triclinic box = (-7.4023962e-07 -7.4023962e-07 -7.4005521e-07) to (5.140381 5.140381 5.1391004) with tilt (-4.9600832e-15 3.8514696e-15 5.3457671e-15) triclinic box = (-7.4023962e-07 -7.4023962e-07 -7.4023962e-07) to (5.140381 5.140381 5.140381) with tilt (-4.9600832e-15 3.8514696e-15 5.3457671e-15) triclinic box = (-7.4023962e-07 -7.4023962e-07 -7.4023962e-07) to (5.140381 5.140381 5.140381) with tilt (-4.9613192e-15 3.8514696e-15 5.3457671e-15) triclinic box = (-7.4023962e-07 -7.4023962e-07 -7.4023962e-07) to (5.140381 5.140381 5.140381) with tilt (-4.9613192e-15 3.8524293e-15 5.3457671e-15) triclinic box = (-7.4023962e-07 -7.4023962e-07 -7.4023962e-07) to (5.140381 5.140381 5.140381) with tilt (-4.9613192e-15 3.8524293e-15 5.3470992e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423953 estimated absolute RMS force accuracy = 1.7525443e-05 estimated relative force accuracy = 1.2170747e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015228504 -13.201423 3328810.3 3328810.3 3328810.2 -0.0045131194 -0.021791474 -0.011531159 -13.201423 3328810.3 3328810.3 3328810.2 -0.0045131194 -0.021791474 -0.011531159 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65880 ave 65880 max 65880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65880 Ave neighs/atom = 3294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4042404e-07 -7.4023962e-07 -7.4023962e-07) to (5.1416616 5.140381 5.140381) with tilt (-4.9613192e-15 3.8524293e-15 5.3470992e-15) triclinic box = (-7.4042404e-07 -7.4042403e-07 -7.4023962e-07) to (5.1416616 5.1416616 5.140381) with tilt (-4.9613192e-15 3.8524293e-15 5.3470992e-15) triclinic box = (-7.4042404e-07 -7.4042403e-07 -7.4042404e-07) to (5.1416616 5.1416616 5.1416616) with tilt (-4.9613192e-15 3.8524293e-15 5.3470992e-15) triclinic box = (-7.4042404e-07 -7.4042403e-07 -7.4042404e-07) to (5.1416616 5.1416616 5.1416616) with tilt (-4.9625552e-15 3.8524293e-15 5.3470992e-15) triclinic box = (-7.4042404e-07 -7.4042403e-07 -7.4042404e-07) to (5.1416616 5.1416616 5.1416616) with tilt (-4.9625552e-15 3.8533891e-15 5.3470992e-15) triclinic box = (-7.4042404e-07 -7.4042403e-07 -7.4042404e-07) to (5.1416616 5.1416616 5.1416616) with tilt (-4.9625552e-15 3.8533891e-15 5.3484313e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423699 estimated absolute RMS force accuracy = 1.7523316e-05 estimated relative force accuracy = 1.216927e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015546841 -13.200229 3322760.7 3322760.7 3322760.6 0.0075743213 0.018015421 0.019658211 -13.200229 3322760.7 3322760.7 3322760.6 0.0075743213 0.018015421 0.019658211 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65880 ave 65880 max 65880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65880 Ave neighs/atom = 3294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4060845e-07 -7.4042403e-07 -7.4042404e-07) to (5.1429422 5.1416616 5.1416616) with tilt (-4.9625552e-15 3.8533891e-15 5.3484313e-15) triclinic box = (-7.4060845e-07 -7.4060845e-07 -7.4042404e-07) to (5.1429422 5.1429422 5.1416616) with tilt (-4.9625552e-15 3.8533891e-15 5.3484313e-15) triclinic box = (-7.4060845e-07 -7.4060845e-07 -7.4060845e-07) to (5.1429422 5.1429422 5.1429422) with tilt (-4.9625552e-15 3.8533891e-15 5.3484313e-15) triclinic box = (-7.4060845e-07 -7.4060845e-07 -7.4060845e-07) to (5.1429422 5.1429422 5.1429422) with tilt (-4.9637912e-15 3.8533891e-15 5.3484313e-15) triclinic box = (-7.4060845e-07 -7.4060845e-07 -7.4060845e-07) to (5.1429422 5.1429422 5.1429422) with tilt (-4.9637912e-15 3.8543488e-15 5.3484313e-15) triclinic box = (-7.4060845e-07 -7.4060845e-07 -7.4060845e-07) to (5.1429422 5.1429422 5.1429422) with tilt (-4.9637912e-15 3.8543488e-15 5.3497634e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423446 estimated absolute RMS force accuracy = 1.7521191e-05 estimated relative force accuracy = 1.2167794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0015763745 -13.199045 3316716.5 3316716.5 3316716.5 0.0032842779 0.011188108 -0.026229903 -13.199045 3316716.5 3316716.5 3316716.5 0.0032842779 0.011188108 -0.026229903 Loop time of 7.92e-07 on 1 procs for 0 steps with 20 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65880 ave 65880 max 65880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65880 Ave neighs/atom = 3294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4079287e-07 -7.4060845e-07 -7.4060845e-07) to (5.1442228 5.1429422 5.1429422) with tilt (-4.9637912e-15 3.8543488e-15 5.3497634e-15) triclinic box = (-7.4079287e-07 -7.4079286e-07 -7.4060845e-07) to (5.1442228 5.1442228 5.1429422) with tilt (-4.9637912e-15 3.8543488e-15 5.3497634e-15) triclinic box = (-7.4079287e-07 -7.4079286e-07 -7.4079287e-07) to (5.1442228 5.1442228 5.1442228) with tilt (-4.9637912e-15 3.8543488e-15 5.3497634e-15) triclinic box = (-7.4079287e-07 -7.4079286e-07 -7.4079287e-07) to (5.1442228 5.1442228 5.1442228) with tilt (-4.9650272e-15 3.8543488e-15 5.3497634e-15) triclinic box = (-7.4079287e-07 -7.4079286e-07 -7.4079287e-07) to (5.1442228 5.1442228 5.1442228) with tilt (-4.9650272e-15 3.8553086e-15 5.3497634e-15) triclinic box = (-7.4079287e-07 -7.4079286e-07 -7.4079287e-07) to (5.1442228 5.1442228 5.1442228) with tilt (-4.9650272e-15 3.8553086e-15 5.3510956e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423192 estimated absolute RMS force accuracy = 1.7519068e-05 estimated relative force accuracy = 1.2166319e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016059048 -13.197854 3310688.6 3310688.6 3310688.6 -0.0045814711 0.017443971 -0.014298712 -13.197854 3310688.6 3310688.6 3310688.6 -0.0045814711 0.017443971 -0.014298712 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65880 ave 65880 max 65880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65880 Ave neighs/atom = 3294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4097728e-07 -7.4079286e-07 -7.4079287e-07) to (5.1455034 5.1442228 5.1442228) with tilt (-4.9650272e-15 3.8553086e-15 5.3510956e-15) triclinic box = (-7.4097728e-07 -7.4097728e-07 -7.4079287e-07) to (5.1455034 5.1455034 5.1442228) with tilt (-4.9650272e-15 3.8553086e-15 5.3510956e-15) triclinic box = (-7.4097728e-07 -7.4097728e-07 -7.4097728e-07) to (5.1455034 5.1455034 5.1455034) with tilt (-4.9650272e-15 3.8553086e-15 5.3510956e-15) triclinic box = (-7.4097728e-07 -7.4097728e-07 -7.4097728e-07) to (5.1455034 5.1455034 5.1455034) with tilt (-4.9662632e-15 3.8553086e-15 5.3510956e-15) triclinic box = (-7.4097728e-07 -7.4097728e-07 -7.4097728e-07) to (5.1455034 5.1455034 5.1455034) with tilt (-4.9662632e-15 3.8562683e-15 5.3510956e-15) triclinic box = (-7.4097728e-07 -7.4097728e-07 -7.4097728e-07) to (5.1455034 5.1455034 5.1455034) with tilt (-4.9662632e-15 3.8562683e-15 5.3524277e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422939 estimated absolute RMS force accuracy = 1.7516947e-05 estimated relative force accuracy = 1.2164846e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.001627922 -13.196639 3304680.5 3304680.5 3304680.5 0.074814912 0.049189823 0.043836159 -13.196639 3304680.5 3304680.5 3304680.5 0.074814912 0.049189823 0.043836159 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65784 ave 65784 max 65784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65784 Ave neighs/atom = 3289.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.411617e-07 -7.4097728e-07 -7.4097728e-07) to (5.146784 5.1455034 5.1455034) with tilt (-4.9662632e-15 3.8562683e-15 5.3524277e-15) triclinic box = (-7.411617e-07 -7.4116169e-07 -7.4097728e-07) to (5.146784 5.146784 5.1455034) with tilt (-4.9662632e-15 3.8562683e-15 5.3524277e-15) triclinic box = (-7.411617e-07 -7.4116169e-07 -7.411617e-07) to (5.146784 5.146784 5.146784) with tilt (-4.9662632e-15 3.8562683e-15 5.3524277e-15) triclinic box = (-7.411617e-07 -7.4116169e-07 -7.411617e-07) to (5.146784 5.146784 5.146784) with tilt (-4.9674992e-15 3.8562683e-15 5.3524277e-15) triclinic box = (-7.411617e-07 -7.4116169e-07 -7.411617e-07) to (5.146784 5.146784 5.146784) with tilt (-4.9674992e-15 3.8572281e-15 5.3524277e-15) triclinic box = (-7.411617e-07 -7.4116169e-07 -7.411617e-07) to (5.146784 5.146784 5.146784) with tilt (-4.9674992e-15 3.8572281e-15 5.3537598e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422686 estimated absolute RMS force accuracy = 1.7514827e-05 estimated relative force accuracy = 1.2163374e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016564646 -13.195456 3298673.5 3298673.4 3298673.3 -0.10852043 -0.037679802 -0.026639908 -13.195456 3298673.5 3298673.4 3298673.3 -0.10852043 -0.037679802 -0.026639908 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4134611e-07 -7.4116169e-07 -7.411617e-07) to (5.1480647 5.146784 5.146784) with tilt (-4.9674992e-15 3.8572281e-15 5.3537598e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.411617e-07) to (5.1480647 5.1480647 5.146784) with tilt (-4.9674992e-15 3.8572281e-15 5.3537598e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9674992e-15 3.8572281e-15 5.3537598e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8572281e-15 5.3537598e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8581878e-15 5.3537598e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8581878e-15 5.3550919e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422433 estimated absolute RMS force accuracy = 1.751271e-05 estimated relative force accuracy = 1.2161904e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0016885918 -13.194261 3292680.9 3292680.8 3292681 -0.03148525 0.03238986 0.017997459 -13.194261 3292680.9 3292680.8 3292681 -0.03148525 0.03238986 0.017997459 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3292680.8851292440668 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8581878e-15 5.3550919e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8581878e-15 5.3550919e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8581878e-15 5.3550919e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8581878e-15 5.3550919e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8581878e-15 5.3550919e-15) triclinic box = (-7.4134611e-07 -7.4134611e-07 -7.4134611e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-4.9687352e-15 3.8581878e-15 5.3550919e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422433 estimated absolute RMS force accuracy = 1.751271e-05 estimated relative force accuracy = 1.2161904e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 462 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0 -13.194261 3292680.9 3292680.8 3292681 -0.031485251 0.032389861 0.017997458 -13.194261 3292680.9 3292680.8 3292681 -0.031485251 0.032389861 0.017997458 466 0 -13.194262 3292680.1 3292680.1 3292680.1 0.0050342427 -0.017620553 -0.0029619627 -13.194262 3292680.1 3292680.1 3292680.1 0.0050342427 -0.017620553 -0.0029619627 Loop time of 0.159855 on 1 procs for 4 steps with 20 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.1942605304895 -13.1942615082247 -13.1942615082247 Force two-norm initial, final = 485.65969 485.65959 Force max component initial, final = 280.39576 280.3957 Final line search alpha, max atom move = 6.8023463e-13 1.9073486e-10 Iterations, force evaluations = 4 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1399 | 0.1399 | 0.1399 | 0.0 | 87.51 Bond | 2.224e-05 | 2.224e-05 | 2.224e-05 | 0.0 | 0.01 Kspace | 0.00034705 | 0.00034705 | 0.00034705 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082673 | 0.0082673 | 0.0082673 | 0.0 | 5.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2491e-05 | 1.2491e-05 | 1.2491e-05 | 0.0 | 0.01 Other | | 0.01131 | | | 7.08 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422433 estimated absolute RMS force accuracy = 1.751271e-05 estimated relative force accuracy = 1.2161904e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 466 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.0016889073 -13.194262 3292680 3292680 3292680 0.0050329712 -0.017609774 -0.002962345 -13.194262 3292680 3292680 3292680 0.0050329712 -0.017609774 -0.002962345 490 0.0016715885 -13.194262 3292680.6 3292680.6 3292680.6 0.076653061 -0.032338768 0.053217765 -13.194262 3292680.6 3292680.6 3292680.6 0.076653061 -0.032338768 0.053217765 Loop time of 0.053096 on 1 procs for 24 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.1942615082207 -13.1942622565566 -13.1942619934718 Force two-norm initial, final = 0.010782675 0.0099296451 Force max component initial, final = 0.0016889073 0.0016715885 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049724 | 0.049724 | 0.049724 | 0.0 | 93.65 Bond | 6.394e-06 | 6.394e-06 | 6.394e-06 | 0.0 | 0.01 Kspace | 0.00012453 | 0.00012453 | 0.00012453 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029873 | 0.0029873 | 0.0029873 | 0.0 | 5.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002542 | | | 0.48 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (-7.737886e-07 -7.7767698e-07 -7.7767699e-07) to (5.1223244 5.1480647 5.1480647) with tilt (-5.542272e-15 4.3557143e-15 5.708543e-15) triclinic box = (-7.737886e-07 -7.737886e-07 -7.7767699e-07) to (5.1223244 5.1223244 5.1480647) with tilt (-5.542272e-15 4.3557143e-15 5.708543e-15) triclinic box = (-7.737886e-07 -7.737886e-07 -7.737886e-07) to (5.1223244 5.1223244 5.1223244) with tilt (-5.542272e-15 4.3557143e-15 5.708543e-15) triclinic box = (-7.737886e-07 -7.737886e-07 -7.737886e-07) to (5.1223244 5.1223244 5.1223244) with tilt (-5.5145606e-15 4.3557143e-15 5.708543e-15) triclinic box = (-7.737886e-07 -7.737886e-07 -7.737886e-07) to (5.1223244 5.1223244 5.1223244) with tilt (-5.5145606e-15 4.3339357e-15 5.708543e-15) triclinic box = (-7.737886e-07 -7.737886e-07 -7.737886e-07) to (5.1223244 5.1223244 5.1223244) with tilt (-5.5145606e-15 4.3339357e-15 5.6800003e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427533 estimated absolute RMS force accuracy = 1.7555632e-05 estimated relative force accuracy = 1.2191711e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0019671481 -13.217904 3415419.7 3415419.8 3415419.7 -0.0020555787 -0.049960436 -0.029532902 -13.217904 3415419.7 3415419.8 3415419.7 -0.0020555787 -0.049960436 -0.029532902 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66456 ave 66456 max 66456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66456 Ave neighs/atom = 3322.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398302e-07 -7.737886e-07 -7.737886e-07) to (5.1236114 5.1223244 5.1223244) with tilt (-5.5145606e-15 4.3339357e-15 5.6800003e-15) triclinic box = (-7.7398302e-07 -7.7398302e-07 -7.737886e-07) to (5.1236114 5.1236114 5.1223244) with tilt (-5.5145606e-15 4.3339357e-15 5.6800003e-15) triclinic box = (-7.7398302e-07 -7.7398302e-07 -7.7398302e-07) to (5.1236114 5.1236114 5.1236114) with tilt (-5.5145606e-15 4.3339357e-15 5.6800003e-15) triclinic box = (-7.7398302e-07 -7.7398302e-07 -7.7398302e-07) to (5.1236114 5.1236114 5.1236114) with tilt (-5.5159462e-15 4.3339357e-15 5.6800003e-15) triclinic box = (-7.7398302e-07 -7.7398302e-07 -7.7398302e-07) to (5.1236114 5.1236114 5.1236114) with tilt (-5.5159462e-15 4.3350247e-15 5.6800003e-15) triclinic box = (-7.7398302e-07 -7.7398302e-07 -7.7398302e-07) to (5.1236114 5.1236114 5.1236114) with tilt (-5.5159462e-15 4.3350247e-15 5.6814274e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427278 estimated absolute RMS force accuracy = 1.7553468e-05 estimated relative force accuracy = 1.2190209e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0019524278 -13.216766 3409160 3409159.9 3409159.9 0.060551154 -0.0019962797 0.041966378 -13.216766 3409160 3409159.9 3409159.9 0.060551154 -0.0019962797 0.041966378 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7417744e-07 -7.7398302e-07 -7.7398302e-07) to (5.1248984 5.1236114 5.1236114) with tilt (-5.5159462e-15 4.3350247e-15 5.6814274e-15) triclinic box = (-7.7417744e-07 -7.7417743e-07 -7.7398302e-07) to (5.1248984 5.1248984 5.1236114) with tilt (-5.5159462e-15 4.3350247e-15 5.6814274e-15) triclinic box = (-7.7417744e-07 -7.7417743e-07 -7.7417744e-07) to (5.1248984 5.1248984 5.1248984) with tilt (-5.5159462e-15 4.3350247e-15 5.6814274e-15) triclinic box = (-7.7417744e-07 -7.7417743e-07 -7.7417744e-07) to (5.1248984 5.1248984 5.1248984) with tilt (-5.5173318e-15 4.3350247e-15 5.6814274e-15) triclinic box = (-7.7417744e-07 -7.7417743e-07 -7.7417744e-07) to (5.1248984 5.1248984 5.1248984) with tilt (-5.5173318e-15 4.3361136e-15 5.6814274e-15) triclinic box = (-7.7417744e-07 -7.7417743e-07 -7.7417744e-07) to (5.1248984 5.1248984 5.1248984) with tilt (-5.5173318e-15 4.3361136e-15 5.6828546e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427022 estimated absolute RMS force accuracy = 1.7551305e-05 estimated relative force accuracy = 1.2188707e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.00193813 -13.215592 3402922 3402922 3402922 0.064753991 0.062430531 -0.023284376 -13.215592 3402922 3402922 3402922 0.064753991 0.062430531 -0.023284376 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437186e-07 -7.7417743e-07 -7.7417744e-07) to (5.1261854 5.1248984 5.1248984) with tilt (-5.5173318e-15 4.3361136e-15 5.6828546e-15) triclinic box = (-7.7437186e-07 -7.7437185e-07 -7.7417744e-07) to (5.1261854 5.1261854 5.1248984) with tilt (-5.5173318e-15 4.3361136e-15 5.6828546e-15) triclinic box = (-7.7437186e-07 -7.7437185e-07 -7.7437186e-07) to (5.1261854 5.1261854 5.1261854) with tilt (-5.5173318e-15 4.3361136e-15 5.6828546e-15) triclinic box = (-7.7437186e-07 -7.7437185e-07 -7.7437186e-07) to (5.1261854 5.1261854 5.1261854) with tilt (-5.5187173e-15 4.3361136e-15 5.6828546e-15) triclinic box = (-7.7437186e-07 -7.7437185e-07 -7.7437186e-07) to (5.1261854 5.1261854 5.1261854) with tilt (-5.5187173e-15 4.3372025e-15 5.6828546e-15) triclinic box = (-7.7437186e-07 -7.7437185e-07 -7.7437186e-07) to (5.1261854 5.1261854 5.1261854) with tilt (-5.5187173e-15 4.3372025e-15 5.6842817e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426767 estimated absolute RMS force accuracy = 1.7549145e-05 estimated relative force accuracy = 1.2187207e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.001922936 -13.214438 3396690.4 3396690.5 3396690.5 0.010730468 0.019324203 0.028486353 -13.214438 3396690.4 3396690.5 3396690.5 0.010730468 0.019324203 0.028486353 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7456628e-07 -7.7437185e-07 -7.7437186e-07) to (5.1274724 5.1261854 5.1261854) with tilt (-5.5187173e-15 4.3372025e-15 5.6842817e-15) triclinic box = (-7.7456628e-07 -7.7456627e-07 -7.7437186e-07) to (5.1274724 5.1274724 5.1261854) with tilt (-5.5187173e-15 4.3372025e-15 5.6842817e-15) triclinic box = (-7.7456628e-07 -7.7456627e-07 -7.7456628e-07) to (5.1274724 5.1274724 5.1274724) with tilt (-5.5187173e-15 4.3372025e-15 5.6842817e-15) triclinic box = (-7.7456628e-07 -7.7456627e-07 -7.7456628e-07) to (5.1274724 5.1274724 5.1274724) with tilt (-5.5201029e-15 4.3372025e-15 5.6842817e-15) triclinic box = (-7.7456628e-07 -7.7456627e-07 -7.7456628e-07) to (5.1274724 5.1274724 5.1274724) with tilt (-5.5201029e-15 4.3382914e-15 5.6842817e-15) triclinic box = (-7.7456628e-07 -7.7456627e-07 -7.7456628e-07) to (5.1274724 5.1274724 5.1274724) with tilt (-5.5201029e-15 4.3382914e-15 5.6857088e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426511 estimated absolute RMS force accuracy = 1.7546987e-05 estimated relative force accuracy = 1.2185708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0019067102 -13.213264 3390475 3390475 3390475 0.024193403 0.0059714187 0.014607127 -13.213264 3390475 3390475 3390475 0.024193403 0.0059714187 0.014607127 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.747607e-07 -7.7456627e-07 -7.7456628e-07) to (5.1287594 5.1274724 5.1274724) with tilt (-5.5201029e-15 4.3382914e-15 5.6857088e-15) triclinic box = (-7.747607e-07 -7.7476069e-07 -7.7456628e-07) to (5.1287594 5.1287594 5.1274724) with tilt (-5.5201029e-15 4.3382914e-15 5.6857088e-15) triclinic box = (-7.747607e-07 -7.7476069e-07 -7.747607e-07) to (5.1287594 5.1287594 5.1287594) with tilt (-5.5201029e-15 4.3382914e-15 5.6857088e-15) triclinic box = (-7.747607e-07 -7.7476069e-07 -7.747607e-07) to (5.1287594 5.1287594 5.1287594) with tilt (-5.5214885e-15 4.3382914e-15 5.6857088e-15) triclinic box = (-7.747607e-07 -7.7476069e-07 -7.747607e-07) to (5.1287594 5.1287594 5.1287594) with tilt (-5.5214885e-15 4.3393804e-15 5.6857088e-15) triclinic box = (-7.747607e-07 -7.7476069e-07 -7.747607e-07) to (5.1287594 5.1287594 5.1287594) with tilt (-5.5214885e-15 4.3393804e-15 5.687136e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426256 estimated absolute RMS force accuracy = 1.754483e-05 estimated relative force accuracy = 1.218421e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0018928042 -13.212088 3384273 3384273.1 3384273.1 0.014197845 -0.04443431 -0.018870938 -13.212088 3384273 3384273.1 3384273.1 0.014197845 -0.04443431 -0.018870938 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66360 ave 66360 max 66360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66360 Ave neighs/atom = 3318 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495512e-07 -7.7476069e-07 -7.747607e-07) to (5.1300465 5.1287594 5.1287594) with tilt (-5.5214885e-15 4.3393804e-15 5.687136e-15) triclinic box = (-7.7495512e-07 -7.7495511e-07 -7.747607e-07) to (5.1300465 5.1300465 5.1287594) with tilt (-5.5214885e-15 4.3393804e-15 5.687136e-15) triclinic box = (-7.7495512e-07 -7.7495511e-07 -7.7495512e-07) to (5.1300465 5.1300465 5.1300465) with tilt (-5.5214885e-15 4.3393804e-15 5.687136e-15) triclinic box = (-7.7495512e-07 -7.7495511e-07 -7.7495512e-07) to (5.1300465 5.1300465 5.1300465) with tilt (-5.5228741e-15 4.3393804e-15 5.687136e-15) triclinic box = (-7.7495512e-07 -7.7495511e-07 -7.7495512e-07) to (5.1300465 5.1300465 5.1300465) with tilt (-5.5228741e-15 4.3404693e-15 5.687136e-15) triclinic box = (-7.7495512e-07 -7.7495511e-07 -7.7495512e-07) to (5.1300465 5.1300465 5.1300465) with tilt (-5.5228741e-15 4.3404693e-15 5.6885631e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426001 estimated absolute RMS force accuracy = 1.7542676e-05 estimated relative force accuracy = 1.2182714e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0018758823 -13.210942 3378076.1 3378076.1 3378076.1 0.010423849 -0.028066084 -0.029083918 -13.210942 3378076.1 3378076.1 3378076.1 0.010423849 -0.028066084 -0.029083918 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7514953e-07 -7.7495511e-07 -7.7495512e-07) to (5.1313335 5.1300465 5.1300465) with tilt (-5.5228741e-15 4.3404693e-15 5.6885631e-15) triclinic box = (-7.7514953e-07 -7.7514953e-07 -7.7495512e-07) to (5.1313335 5.1313335 5.1300465) with tilt (-5.5228741e-15 4.3404693e-15 5.6885631e-15) triclinic box = (-7.7514953e-07 -7.7514953e-07 -7.7514954e-07) to (5.1313335 5.1313335 5.1313335) with tilt (-5.5228741e-15 4.3404693e-15 5.6885631e-15) triclinic box = (-7.7514953e-07 -7.7514953e-07 -7.7514954e-07) to (5.1313335 5.1313335 5.1313335) with tilt (-5.5242596e-15 4.3404693e-15 5.6885631e-15) triclinic box = (-7.7514953e-07 -7.7514953e-07 -7.7514954e-07) to (5.1313335 5.1313335 5.1313335) with tilt (-5.5242596e-15 4.3415582e-15 5.6885631e-15) triclinic box = (-7.7514953e-07 -7.7514953e-07 -7.7514954e-07) to (5.1313335 5.1313335 5.1313335) with tilt (-5.5242596e-15 4.3415582e-15 5.6899902e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425745 estimated absolute RMS force accuracy = 1.7540523e-05 estimated relative force accuracy = 1.2181219e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0018619993 -13.209744 3371901.7 3371901.7 3371901.7 0.045732253 0.012491542 0.031431465 -13.209744 3371901.7 3371901.7 3371901.7 0.045732253 0.012491542 0.031431465 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7534395e-07 -7.7514953e-07 -7.7514954e-07) to (5.1326205 5.1313335 5.1313335) with tilt (-5.5242596e-15 4.3415582e-15 5.6899902e-15) triclinic box = (-7.7534395e-07 -7.7534395e-07 -7.7514954e-07) to (5.1326205 5.1326205 5.1313335) with tilt (-5.5242596e-15 4.3415582e-15 5.6899902e-15) triclinic box = (-7.7534395e-07 -7.7534395e-07 -7.7534395e-07) to (5.1326205 5.1326205 5.1326205) with tilt (-5.5242596e-15 4.3415582e-15 5.6899902e-15) triclinic box = (-7.7534395e-07 -7.7534395e-07 -7.7534395e-07) to (5.1326205 5.1326205 5.1326205) with tilt (-5.5256452e-15 4.3415582e-15 5.6899902e-15) triclinic box = (-7.7534395e-07 -7.7534395e-07 -7.7534395e-07) to (5.1326205 5.1326205 5.1326205) with tilt (-5.5256452e-15 4.3426472e-15 5.6899902e-15) triclinic box = (-7.7534395e-07 -7.7534395e-07 -7.7534395e-07) to (5.1326205 5.1326205 5.1326205) with tilt (-5.5256452e-15 4.3426472e-15 5.6914174e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842549 estimated absolute RMS force accuracy = 1.7538372e-05 estimated relative force accuracy = 1.2179725e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0018476754 -13.20858 3365732.4 3365732.3 3365732.4 -0.017375003 -0.024575746 -0.04815994 -13.20858 3365732.4 3365732.3 3365732.4 -0.017375003 -0.024575746 -0.04815994 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7553837e-07 -7.7534395e-07 -7.7534395e-07) to (5.1339075 5.1326205 5.1326205) with tilt (-5.5256452e-15 4.3426472e-15 5.6914174e-15) triclinic box = (-7.7553837e-07 -7.7553837e-07 -7.7534395e-07) to (5.1339075 5.1339075 5.1326205) with tilt (-5.5256452e-15 4.3426472e-15 5.6914174e-15) triclinic box = (-7.7553837e-07 -7.7553837e-07 -7.7553837e-07) to (5.1339075 5.1339075 5.1339075) with tilt (-5.5256452e-15 4.3426472e-15 5.6914174e-15) triclinic box = (-7.7553837e-07 -7.7553837e-07 -7.7553837e-07) to (5.1339075 5.1339075 5.1339075) with tilt (-5.5270308e-15 4.3426472e-15 5.6914174e-15) triclinic box = (-7.7553837e-07 -7.7553837e-07 -7.7553837e-07) to (5.1339075 5.1339075 5.1339075) with tilt (-5.5270308e-15 4.3437361e-15 5.6914174e-15) triclinic box = (-7.7553837e-07 -7.7553837e-07 -7.7553837e-07) to (5.1339075 5.1339075 5.1339075) with tilt (-5.5270308e-15 4.3437361e-15 5.6928445e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425235 estimated absolute RMS force accuracy = 1.7536223e-05 estimated relative force accuracy = 1.2178233e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0018319177 -13.207404 3359577 3359576.9 3359576.9 0.03271407 0.073608956 0.003274863 -13.207404 3359577 3359576.9 3359576.9 0.03271407 0.073608956 0.003274863 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573279e-07 -7.7553837e-07 -7.7553837e-07) to (5.1351945 5.1339075 5.1339075) with tilt (-5.5270308e-15 4.3437361e-15 5.6928445e-15) triclinic box = (-7.7573279e-07 -7.7573279e-07 -7.7553837e-07) to (5.1351945 5.1351945 5.1339075) with tilt (-5.5270308e-15 4.3437361e-15 5.6928445e-15) triclinic box = (-7.7573279e-07 -7.7573279e-07 -7.7573279e-07) to (5.1351945 5.1351945 5.1351945) with tilt (-5.5270308e-15 4.3437361e-15 5.6928445e-15) triclinic box = (-7.7573279e-07 -7.7573279e-07 -7.7573279e-07) to (5.1351945 5.1351945 5.1351945) with tilt (-5.5284163e-15 4.3437361e-15 5.6928445e-15) triclinic box = (-7.7573279e-07 -7.7573279e-07 -7.7573279e-07) to (5.1351945 5.1351945 5.1351945) with tilt (-5.5284163e-15 4.344825e-15 5.6928445e-15) triclinic box = (-7.7573279e-07 -7.7573279e-07 -7.7573279e-07) to (5.1351945 5.1351945 5.1351945) with tilt (-5.5284163e-15 4.344825e-15 5.6942716e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842498 estimated absolute RMS force accuracy = 1.7534076e-05 estimated relative force accuracy = 1.2176742e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0018174872 -13.206219 3353434.1 3353434.1 3353434.1 -0.040253215 -0.013955469 -0.046444861 -13.206219 3353434.1 3353434.1 3353434.1 -0.040253215 -0.013955469 -0.046444861 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66264 ave 66264 max 66264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66264 Ave neighs/atom = 3313.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592721e-07 -7.7573279e-07 -7.7573279e-07) to (5.1364815 5.1351945 5.1351945) with tilt (-5.5284163e-15 4.344825e-15 5.6942716e-15) triclinic box = (-7.7592721e-07 -7.7592721e-07 -7.7573279e-07) to (5.1364815 5.1364815 5.1351945) with tilt (-5.5284163e-15 4.344825e-15 5.6942716e-15) triclinic box = (-7.7592721e-07 -7.7592721e-07 -7.7592721e-07) to (5.1364815 5.1364815 5.1364815) with tilt (-5.5284163e-15 4.344825e-15 5.6942716e-15) triclinic box = (-7.7592721e-07 -7.7592721e-07 -7.7592721e-07) to (5.1364815 5.1364815 5.1364815) with tilt (-5.5298019e-15 4.344825e-15 5.6942716e-15) triclinic box = (-7.7592721e-07 -7.7592721e-07 -7.7592721e-07) to (5.1364815 5.1364815 5.1364815) with tilt (-5.5298019e-15 4.3459139e-15 5.6942716e-15) triclinic box = (-7.7592721e-07 -7.7592721e-07 -7.7592721e-07) to (5.1364815 5.1364815 5.1364815) with tilt (-5.5298019e-15 4.3459139e-15 5.6956988e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424725 estimated absolute RMS force accuracy = 1.7531931e-05 estimated relative force accuracy = 1.2175252e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0018039643 -13.205015 3347310.9 3347310.9 3347310.9 0.028436302 0.015142353 0.043708292 -13.205015 3347310.9 3347310.9 3347310.9 0.028436302 0.015142353 0.043708292 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66168 ave 66168 max 66168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66168 Ave neighs/atom = 3308.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612163e-07 -7.7592721e-07 -7.7592721e-07) to (5.1377686 5.1364815 5.1364815) with tilt (-5.5298019e-15 4.3459139e-15 5.6956988e-15) triclinic box = (-7.7612163e-07 -7.7612163e-07 -7.7592721e-07) to (5.1377686 5.1377686 5.1364815) with tilt (-5.5298019e-15 4.3459139e-15 5.6956988e-15) triclinic box = (-7.7612163e-07 -7.7612163e-07 -7.7612163e-07) to (5.1377686 5.1377686 5.1377686) with tilt (-5.5298019e-15 4.3459139e-15 5.6956988e-15) triclinic box = (-7.7612163e-07 -7.7612163e-07 -7.7612163e-07) to (5.1377686 5.1377686 5.1377686) with tilt (-5.5311875e-15 4.3459139e-15 5.6956988e-15) triclinic box = (-7.7612163e-07 -7.7612163e-07 -7.7612163e-07) to (5.1377686 5.1377686 5.1377686) with tilt (-5.5311875e-15 4.3470029e-15 5.6956988e-15) triclinic box = (-7.7612163e-07 -7.7612163e-07 -7.7612163e-07) to (5.1377686 5.1377686 5.1377686) with tilt (-5.5311875e-15 4.3470029e-15 5.6971259e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842447 estimated absolute RMS force accuracy = 1.7529788e-05 estimated relative force accuracy = 1.2173764e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0017885693 -13.203847 3341189.7 3341189.7 3341189.7 0.047504327 -0.00057377597 0.062555329 -13.203847 3341189.7 3341189.7 3341189.7 0.047504327 -0.00057377597 0.062555329 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66168 ave 66168 max 66168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66168 Ave neighs/atom = 3308.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631605e-07 -7.7612163e-07 -7.7612163e-07) to (5.1390556 5.1377686 5.1377686) with tilt (-5.5311875e-15 4.3470029e-15 5.6971259e-15) triclinic box = (-7.7631605e-07 -7.7631605e-07 -7.7612163e-07) to (5.1390556 5.1390556 5.1377686) with tilt (-5.5311875e-15 4.3470029e-15 5.6971259e-15) triclinic box = (-7.7631605e-07 -7.7631605e-07 -7.7631605e-07) to (5.1390556 5.1390556 5.1390556) with tilt (-5.5311875e-15 4.3470029e-15 5.6971259e-15) triclinic box = (-7.7631605e-07 -7.7631605e-07 -7.7631605e-07) to (5.1390556 5.1390556 5.1390556) with tilt (-5.532573e-15 4.3470029e-15 5.6971259e-15) triclinic box = (-7.7631605e-07 -7.7631605e-07 -7.7631605e-07) to (5.1390556 5.1390556 5.1390556) with tilt (-5.532573e-15 4.3480918e-15 5.6971259e-15) triclinic box = (-7.7631605e-07 -7.7631605e-07 -7.7631605e-07) to (5.1390556 5.1390556 5.1390556) with tilt (-5.532573e-15 4.3480918e-15 5.6985531e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424215 estimated absolute RMS force accuracy = 1.7527646e-05 estimated relative force accuracy = 1.2172277e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0017721401 -13.202651 3335084 3335084 3335084.1 0.037990379 0.024392847 0.010456235 -13.202651 3335084 3335084 3335084.1 0.037990379 0.024392847 0.010456235 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65976 ave 65976 max 65976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65976 Ave neighs/atom = 3298.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7651047e-07 -7.7631605e-07 -7.7631605e-07) to (5.1403426 5.1390556 5.1390556) with tilt (-5.532573e-15 4.3480918e-15 5.6985531e-15) triclinic box = (-7.7651047e-07 -7.7651047e-07 -7.7631605e-07) to (5.1403426 5.1403426 5.1390556) with tilt (-5.532573e-15 4.3480918e-15 5.6985531e-15) triclinic box = (-7.7651047e-07 -7.7651047e-07 -7.7651047e-07) to (5.1403426 5.1403426 5.1403426) with tilt (-5.532573e-15 4.3480918e-15 5.6985531e-15) triclinic box = (-7.7651047e-07 -7.7651047e-07 -7.7651047e-07) to (5.1403426 5.1403426 5.1403426) with tilt (-5.5339586e-15 4.3480918e-15 5.6985531e-15) triclinic box = (-7.7651047e-07 -7.7651047e-07 -7.7651047e-07) to (5.1403426 5.1403426 5.1403426) with tilt (-5.5339586e-15 4.3491807e-15 5.6985531e-15) triclinic box = (-7.7651047e-07 -7.7651047e-07 -7.7651047e-07) to (5.1403426 5.1403426 5.1403426) with tilt (-5.5339586e-15 4.3491807e-15 5.6999802e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842396 estimated absolute RMS force accuracy = 1.7525507e-05 estimated relative force accuracy = 1.2170791e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0017601969 -13.201461 3328991.8 3328991.8 3328991.7 4.0458823e-05 -0.0012326245 0.069373676 -13.201461 3328991.8 3328991.8 3328991.7 4.0458823e-05 -0.0012326245 0.069373676 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65880 ave 65880 max 65880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65880 Ave neighs/atom = 3294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670489e-07 -7.7651047e-07 -7.7651047e-07) to (5.1416296 5.1403426 5.1403426) with tilt (-5.5339586e-15 4.3491807e-15 5.6999802e-15) triclinic box = (-7.7670489e-07 -7.7670488e-07 -7.7651047e-07) to (5.1416296 5.1416296 5.1403426) with tilt (-5.5339586e-15 4.3491807e-15 5.6999802e-15) triclinic box = (-7.7670489e-07 -7.7670488e-07 -7.7670489e-07) to (5.1416296 5.1416296 5.1416296) with tilt (-5.5339586e-15 4.3491807e-15 5.6999802e-15) triclinic box = (-7.7670489e-07 -7.7670488e-07 -7.7670489e-07) to (5.1416296 5.1416296 5.1416296) with tilt (-5.5353442e-15 4.3491807e-15 5.6999802e-15) triclinic box = (-7.7670489e-07 -7.7670488e-07 -7.7670489e-07) to (5.1416296 5.1416296 5.1416296) with tilt (-5.5353442e-15 4.3502697e-15 5.6999802e-15) triclinic box = (-7.7670489e-07 -7.7670488e-07 -7.7670489e-07) to (5.1416296 5.1416296 5.1416296) with tilt (-5.5353442e-15 4.3502697e-15 5.7014073e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423706 estimated absolute RMS force accuracy = 1.7523369e-05 estimated relative force accuracy = 1.2169307e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0017438809 -13.200257 3322912.2 3322912.2 3322912.1 -0.02612161 -0.013926617 0.053171275 -13.200257 3322912.2 3322912.2 3322912.1 -0.02612161 -0.013926617 0.053171275 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65880 ave 65880 max 65880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65880 Ave neighs/atom = 3294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689931e-07 -7.7670488e-07 -7.7670489e-07) to (5.1429166 5.1416296 5.1416296) with tilt (-5.5353442e-15 4.3502697e-15 5.7014073e-15) triclinic box = (-7.7689931e-07 -7.768993e-07 -7.7670489e-07) to (5.1429166 5.1429166 5.1416296) with tilt (-5.5353442e-15 4.3502697e-15 5.7014073e-15) triclinic box = (-7.7689931e-07 -7.768993e-07 -7.7689931e-07) to (5.1429166 5.1429166 5.1429166) with tilt (-5.5353442e-15 4.3502697e-15 5.7014073e-15) triclinic box = (-7.7689931e-07 -7.768993e-07 -7.7689931e-07) to (5.1429166 5.1429166 5.1429166) with tilt (-5.5367297e-15 4.3502697e-15 5.7014073e-15) triclinic box = (-7.7689931e-07 -7.768993e-07 -7.7689931e-07) to (5.1429166 5.1429166 5.1429166) with tilt (-5.5367297e-15 4.3513586e-15 5.7014073e-15) triclinic box = (-7.7689931e-07 -7.768993e-07 -7.7689931e-07) to (5.1429166 5.1429166 5.1429166) with tilt (-5.5367297e-15 4.3513586e-15 5.7028345e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423451 estimated absolute RMS force accuracy = 1.7521234e-05 estimated relative force accuracy = 1.2167823e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0017315337 -13.199073 3316836.6 3316836.6 3316836.5 0.098592241 -0.012158446 0.057352184 -13.199073 3316836.6 3316836.6 3316836.5 0.098592241 -0.012158446 0.057352184 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65880 ave 65880 max 65880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65880 Ave neighs/atom = 3294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709373e-07 -7.768993e-07 -7.7689931e-07) to (5.1442036 5.1429166 5.1429166) with tilt (-5.5367297e-15 4.3513586e-15 5.7028345e-15) triclinic box = (-7.7709373e-07 -7.7709372e-07 -7.7689931e-07) to (5.1442036 5.1442036 5.1429166) with tilt (-5.5367297e-15 4.3513586e-15 5.7028345e-15) triclinic box = (-7.7709373e-07 -7.7709372e-07 -7.7709373e-07) to (5.1442036 5.1442036 5.1442036) with tilt (-5.5367297e-15 4.3513586e-15 5.7028345e-15) triclinic box = (-7.7709373e-07 -7.7709372e-07 -7.7709373e-07) to (5.1442036 5.1442036 5.1442036) with tilt (-5.5381153e-15 4.3513586e-15 5.7028345e-15) triclinic box = (-7.7709373e-07 -7.7709372e-07 -7.7709373e-07) to (5.1442036 5.1442036 5.1442036) with tilt (-5.5381153e-15 4.3524475e-15 5.7028345e-15) triclinic box = (-7.7709373e-07 -7.7709372e-07 -7.7709373e-07) to (5.1442036 5.1442036 5.1442036) with tilt (-5.5381153e-15 4.3524475e-15 5.7042616e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423196 estimated absolute RMS force accuracy = 1.75191e-05 estimated relative force accuracy = 1.2166341e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0017149934 -13.197871 3310779.3 3310779.2 3310779.2 -0.04680369 0.053470699 0.0010625104 -13.197871 3310779.3 3310779.2 3310779.2 -0.04680369 0.053470699 0.0010625104 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65880 ave 65880 max 65880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65880 Ave neighs/atom = 3294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728815e-07 -7.7709372e-07 -7.7709373e-07) to (5.1454907 5.1442036 5.1442036) with tilt (-5.5381153e-15 4.3524475e-15 5.7042616e-15) triclinic box = (-7.7728815e-07 -7.7728814e-07 -7.7709373e-07) to (5.1454907 5.1454907 5.1442036) with tilt (-5.5381153e-15 4.3524475e-15 5.7042616e-15) triclinic box = (-7.7728815e-07 -7.7728814e-07 -7.7728815e-07) to (5.1454907 5.1454907 5.1454907) with tilt (-5.5381153e-15 4.3524475e-15 5.7042616e-15) triclinic box = (-7.7728815e-07 -7.7728814e-07 -7.7728815e-07) to (5.1454907 5.1454907 5.1454907) with tilt (-5.5395009e-15 4.3524475e-15 5.7042616e-15) triclinic box = (-7.7728815e-07 -7.7728814e-07 -7.7728815e-07) to (5.1454907 5.1454907 5.1454907) with tilt (-5.5395009e-15 4.3535364e-15 5.7042616e-15) triclinic box = (-7.7728815e-07 -7.7728814e-07 -7.7728815e-07) to (5.1454907 5.1454907 5.1454907) with tilt (-5.5395009e-15 4.3535364e-15 5.7056887e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422942 estimated absolute RMS force accuracy = 1.7516968e-05 estimated relative force accuracy = 1.2164861e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0017030923 -13.196651 3304740.6 3304740.6 3304740.6 -0.010764536 0.00011379848 0.028156558 -13.196651 3304740.6 3304740.6 3304740.6 -0.010764536 0.00011379848 0.028156558 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65784 ave 65784 max 65784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65784 Ave neighs/atom = 3289.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748257e-07 -7.7728814e-07 -7.7728815e-07) to (5.1467777 5.1454907 5.1454907) with tilt (-5.5395009e-15 4.3535364e-15 5.7056887e-15) triclinic box = (-7.7748257e-07 -7.7748256e-07 -7.7728815e-07) to (5.1467777 5.1467777 5.1454907) with tilt (-5.5395009e-15 4.3535364e-15 5.7056887e-15) triclinic box = (-7.7748257e-07 -7.7748256e-07 -7.7748257e-07) to (5.1467777 5.1467777 5.1467777) with tilt (-5.5395009e-15 4.3535364e-15 5.7056887e-15) triclinic box = (-7.7748257e-07 -7.7748256e-07 -7.7748257e-07) to (5.1467777 5.1467777 5.1467777) with tilt (-5.5408864e-15 4.3535364e-15 5.7056887e-15) triclinic box = (-7.7748257e-07 -7.7748256e-07 -7.7748257e-07) to (5.1467777 5.1467777 5.1467777) with tilt (-5.5408864e-15 4.3546254e-15 5.7056887e-15) triclinic box = (-7.7748257e-07 -7.7748256e-07 -7.7748257e-07) to (5.1467777 5.1467777 5.1467777) with tilt (-5.5408864e-15 4.3546254e-15 5.7071159e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422687 estimated absolute RMS force accuracy = 1.7514838e-05 estimated relative force accuracy = 1.2163382e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.001688247 -13.195462 3298703.3 3298703.2 3298703.2 0.038645547 -0.02479427 -0.012992277 -13.195462 3298703.3 3298703.2 3298703.2 0.038645547 -0.02479427 -0.012992277 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65544 ave 65544 max 65544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65544 Ave neighs/atom = 3277.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767699e-07 -7.7748256e-07 -7.7748257e-07) to (5.1480647 5.1467777 5.1467777) with tilt (-5.5408864e-15 4.3546254e-15 5.7071159e-15) triclinic box = (-7.7767699e-07 -7.7767698e-07 -7.7748257e-07) to (5.1480647 5.1480647 5.1467777) with tilt (-5.5408864e-15 4.3546254e-15 5.7071159e-15) triclinic box = (-7.7767699e-07 -7.7767698e-07 -7.7767699e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-5.5408864e-15 4.3546254e-15 5.7071159e-15) triclinic box = (-7.7767699e-07 -7.7767698e-07 -7.7767699e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-5.542272e-15 4.3546254e-15 5.7071159e-15) triclinic box = (-7.7767699e-07 -7.7767698e-07 -7.7767699e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-5.542272e-15 4.3557143e-15 5.7071159e-15) triclinic box = (-7.7767699e-07 -7.7767698e-07 -7.7767699e-07) to (5.1480647 5.1480647 5.1480647) with tilt (-5.542272e-15 4.3557143e-15 5.708543e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422433 estimated absolute RMS force accuracy = 1.751271e-05 estimated relative force accuracy = 1.2161904e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0016715359 -13.194262 3292680.6 3292680.6 3292680.6 0.076652616 -0.032338324 0.05321799 -13.194262 3292680.6 3292680.6 3292680.6 0.076652616 -0.032338324 0.05321799 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.778714e-07 -7.7767698e-07 -7.7767699e-07) to (5.1493517 5.1480647 5.1480647) with tilt (-5.542272e-15 4.3557143e-15 5.708543e-15) triclinic box = (-7.778714e-07 -7.778714e-07 -7.7767699e-07) to (5.1493517 5.1493517 5.1480647) with tilt (-5.542272e-15 4.3557143e-15 5.708543e-15) triclinic box = (-7.778714e-07 -7.778714e-07 -7.778714e-07) to (5.1493517 5.1493517 5.1493517) with tilt (-5.542272e-15 4.3557143e-15 5.708543e-15) triclinic box = (-7.778714e-07 -7.778714e-07 -7.778714e-07) to (5.1493517 5.1493517 5.1493517) with tilt (-5.5436576e-15 4.3557143e-15 5.708543e-15) triclinic box = (-7.778714e-07 -7.778714e-07 -7.778714e-07) to (5.1493517 5.1493517 5.1493517) with tilt (-5.5436576e-15 4.3568032e-15 5.708543e-15) triclinic box = (-7.778714e-07 -7.778714e-07 -7.778714e-07) to (5.1493517 5.1493517 5.1493517) with tilt (-5.5436576e-15 4.3568032e-15 5.7099701e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422178 estimated absolute RMS force accuracy = 1.7510583e-05 estimated relative force accuracy = 1.2160427e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0016591076 -13.193036 3286674.5 3286674.5 3286674.5 0.038746622 0.02946936 0.030584477 -13.193036 3286674.5 3286674.5 3286674.5 0.038746622 0.02946936 0.030584477 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806582e-07 -7.778714e-07 -7.778714e-07) to (5.1506387 5.1493517 5.1493517) with tilt (-5.5436576e-15 4.3568032e-15 5.7099701e-15) triclinic box = (-7.7806582e-07 -7.7806582e-07 -7.778714e-07) to (5.1506387 5.1506387 5.1493517) with tilt (-5.5436576e-15 4.3568032e-15 5.7099701e-15) triclinic box = (-7.7806582e-07 -7.7806582e-07 -7.7806582e-07) to (5.1506387 5.1506387 5.1506387) with tilt (-5.5436576e-15 4.3568032e-15 5.7099701e-15) triclinic box = (-7.7806582e-07 -7.7806582e-07 -7.7806582e-07) to (5.1506387 5.1506387 5.1506387) with tilt (-5.5450431e-15 4.3568032e-15 5.7099701e-15) triclinic box = (-7.7806582e-07 -7.7806582e-07 -7.7806582e-07) to (5.1506387 5.1506387 5.1506387) with tilt (-5.5450431e-15 4.3578922e-15 5.7099701e-15) triclinic box = (-7.7806582e-07 -7.7806582e-07 -7.7806582e-07) to (5.1506387 5.1506387 5.1506387) with tilt (-5.5450431e-15 4.3578922e-15 5.7113973e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421924 estimated absolute RMS force accuracy = 1.7508459e-05 estimated relative force accuracy = 1.2158952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0016434171 -13.191831 3280673.8 3280673.7 3280673.9 0.052973243 -0.019095849 -0.0054397054 -13.191831 3280673.8 3280673.7 3280673.9 0.052973243 -0.019095849 -0.0054397054 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7826024e-07 -7.7806582e-07 -7.7806582e-07) to (5.1519257 5.1506387 5.1506387) with tilt (-5.5450431e-15 4.3578922e-15 5.7113973e-15) triclinic box = (-7.7826024e-07 -7.7826024e-07 -7.7806582e-07) to (5.1519257 5.1519257 5.1506387) with tilt (-5.5450431e-15 4.3578922e-15 5.7113973e-15) triclinic box = (-7.7826024e-07 -7.7826024e-07 -7.7826024e-07) to (5.1519257 5.1519257 5.1519257) with tilt (-5.5450431e-15 4.3578922e-15 5.7113973e-15) triclinic box = (-7.7826024e-07 -7.7826024e-07 -7.7826024e-07) to (5.1519257 5.1519257 5.1519257) with tilt (-5.5464287e-15 4.3578922e-15 5.7113973e-15) triclinic box = (-7.7826024e-07 -7.7826024e-07 -7.7826024e-07) to (5.1519257 5.1519257 5.1519257) with tilt (-5.5464287e-15 4.3589811e-15 5.7113973e-15) triclinic box = (-7.7826024e-07 -7.7826024e-07 -7.7826024e-07) to (5.1519257 5.1519257 5.1519257) with tilt (-5.5464287e-15 4.3589811e-15 5.7128244e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421669 estimated absolute RMS force accuracy = 1.7506336e-05 estimated relative force accuracy = 1.2157478e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0016280382 -13.190627 3274687.4 3274687.5 3274687.4 0.018846507 -0.009809348 -0.011600536 -13.190627 3274687.4 3274687.5 3274687.4 0.018846507 -0.009809348 -0.011600536 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845466e-07 -7.7826024e-07 -7.7826024e-07) to (5.1532128 5.1519257 5.1519257) with tilt (-5.5464287e-15 4.3589811e-15 5.7128244e-15) triclinic box = (-7.7845466e-07 -7.7845466e-07 -7.7826024e-07) to (5.1532128 5.1532128 5.1519257) with tilt (-5.5464287e-15 4.3589811e-15 5.7128244e-15) triclinic box = (-7.7845466e-07 -7.7845466e-07 -7.7845466e-07) to (5.1532128 5.1532128 5.1532128) with tilt (-5.5464287e-15 4.3589811e-15 5.7128244e-15) triclinic box = (-7.7845466e-07 -7.7845466e-07 -7.7845466e-07) to (5.1532128 5.1532128 5.1532128) with tilt (-5.5478143e-15 4.3589811e-15 5.7128244e-15) triclinic box = (-7.7845466e-07 -7.7845466e-07 -7.7845466e-07) to (5.1532128 5.1532128 5.1532128) with tilt (-5.5478143e-15 4.36007e-15 5.7128244e-15) triclinic box = (-7.7845466e-07 -7.7845466e-07 -7.7845466e-07) to (5.1532128 5.1532128 5.1532128) with tilt (-5.5478143e-15 4.36007e-15 5.7142515e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421415 estimated absolute RMS force accuracy = 1.7504215e-05 estimated relative force accuracy = 1.2156005e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0016136171 -13.189398 3268715.6 3268715.7 3268715.6 -0.0073275664 0.00043687012 0.011004584 -13.189398 3268715.6 3268715.7 3268715.6 -0.0073275664 0.00043687012 0.011004584 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864908e-07 -7.7845466e-07 -7.7845466e-07) to (5.1544998 5.1532128 5.1532128) with tilt (-5.5478143e-15 4.36007e-15 5.7142515e-15) triclinic box = (-7.7864908e-07 -7.7864908e-07 -7.7845466e-07) to (5.1544998 5.1544998 5.1532128) with tilt (-5.5478143e-15 4.36007e-15 5.7142515e-15) triclinic box = (-7.7864908e-07 -7.7864908e-07 -7.7864908e-07) to (5.1544998 5.1544998 5.1544998) with tilt (-5.5478143e-15 4.36007e-15 5.7142515e-15) triclinic box = (-7.7864908e-07 -7.7864908e-07 -7.7864908e-07) to (5.1544998 5.1544998 5.1544998) with tilt (-5.5491998e-15 4.36007e-15 5.7142515e-15) triclinic box = (-7.7864908e-07 -7.7864908e-07 -7.7864908e-07) to (5.1544998 5.1544998 5.1544998) with tilt (-5.5491998e-15 4.3611589e-15 5.7142515e-15) triclinic box = (-7.7864908e-07 -7.7864908e-07 -7.7864908e-07) to (5.1544998 5.1544998 5.1544998) with tilt (-5.5491998e-15 4.3611589e-15 5.7156787e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421161 estimated absolute RMS force accuracy = 1.7502096e-05 estimated relative force accuracy = 1.2154533e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0016001324 -13.188176 3262753.3 3262753.4 3262753.3 -0.013720306 -0.0059014302 -0.016068534 -13.188176 3262753.3 3262753.4 3262753.3 -0.013720306 -0.0059014302 -0.016068534 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65400 ave 65400 max 65400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65400 Ave neighs/atom = 3270 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.788435e-07 -7.7864908e-07 -7.7864908e-07) to (5.1557868 5.1544998 5.1544998) with tilt (-5.5491998e-15 4.3611589e-15 5.7156787e-15) triclinic box = (-7.788435e-07 -7.788435e-07 -7.7864908e-07) to (5.1557868 5.1557868 5.1544998) with tilt (-5.5491998e-15 4.3611589e-15 5.7156787e-15) triclinic box = (-7.788435e-07 -7.788435e-07 -7.788435e-07) to (5.1557868 5.1557868 5.1557868) with tilt (-5.5491998e-15 4.3611589e-15 5.7156787e-15) triclinic box = (-7.788435e-07 -7.788435e-07 -7.788435e-07) to (5.1557868 5.1557868 5.1557868) with tilt (-5.5505854e-15 4.3611589e-15 5.7156787e-15) triclinic box = (-7.788435e-07 -7.788435e-07 -7.788435e-07) to (5.1557868 5.1557868 5.1557868) with tilt (-5.5505854e-15 4.3622479e-15 5.7156787e-15) triclinic box = (-7.788435e-07 -7.788435e-07 -7.788435e-07) to (5.1557868 5.1557868 5.1557868) with tilt (-5.5505854e-15 4.3622479e-15 5.7171058e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18420907 estimated absolute RMS force accuracy = 1.7499979e-05 estimated relative force accuracy = 1.2153063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.001585318 -13.186965 3256802.2 3256802.1 3256802.1 -0.038110868 0.058460422 0.011632853 -13.186965 3256802.2 3256802.1 3256802.1 -0.038110868 0.058460422 0.011632853 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65400 ave 65400 max 65400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65400 Ave neighs/atom = 3270 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903792e-07 -7.788435e-07 -7.788435e-07) to (5.1570738 5.1557868 5.1557868) with tilt (-5.5505854e-15 4.3622479e-15 5.7171058e-15) triclinic box = (-7.7903792e-07 -7.7903792e-07 -7.788435e-07) to (5.1570738 5.1570738 5.1557868) with tilt (-5.5505854e-15 4.3622479e-15 5.7171058e-15) triclinic box = (-7.7903792e-07 -7.7903792e-07 -7.7903792e-07) to (5.1570738 5.1570738 5.1570738) with tilt (-5.5505854e-15 4.3622479e-15 5.7171058e-15) triclinic box = (-7.7903792e-07 -7.7903792e-07 -7.7903792e-07) to (5.1570738 5.1570738 5.1570738) with tilt (-5.551971e-15 4.3622479e-15 5.7171058e-15) triclinic box = (-7.7903792e-07 -7.7903792e-07 -7.7903792e-07) to (5.1570738 5.1570738 5.1570738) with tilt (-5.551971e-15 4.3633368e-15 5.7171058e-15) triclinic box = (-7.7903792e-07 -7.7903792e-07 -7.7903792e-07) to (5.1570738 5.1570738 5.1570738) with tilt (-5.551971e-15 4.3633368e-15 5.718533e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18420653 estimated absolute RMS force accuracy = 1.7497864e-05 estimated relative force accuracy = 1.2151594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015694357 -13.185734 3250865.7 3250865.7 3250865.7 0.083567553 0.050569168 0.012229299 -13.185734 3250865.7 3250865.7 3250865.7 0.083567553 0.050569168 0.012229299 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65400 ave 65400 max 65400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65400 Ave neighs/atom = 3270 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923234e-07 -7.7903792e-07 -7.7903792e-07) to (5.1583608 5.1570738 5.1570738) with tilt (-5.551971e-15 4.3633368e-15 5.718533e-15) triclinic box = (-7.7923234e-07 -7.7923233e-07 -7.7903792e-07) to (5.1583608 5.1583608 5.1570738) with tilt (-5.551971e-15 4.3633368e-15 5.718533e-15) triclinic box = (-7.7923234e-07 -7.7923233e-07 -7.7923234e-07) to (5.1583608 5.1583608 5.1583608) with tilt (-5.551971e-15 4.3633368e-15 5.718533e-15) triclinic box = (-7.7923234e-07 -7.7923233e-07 -7.7923234e-07) to (5.1583608 5.1583608 5.1583608) with tilt (-5.5533565e-15 4.3633368e-15 5.718533e-15) triclinic box = (-7.7923234e-07 -7.7923233e-07 -7.7923234e-07) to (5.1583608 5.1583608 5.1583608) with tilt (-5.5533565e-15 4.3644257e-15 5.718533e-15) triclinic box = (-7.7923234e-07 -7.7923233e-07 -7.7923234e-07) to (5.1583608 5.1583608 5.1583608) with tilt (-5.5533565e-15 4.3644257e-15 5.7199601e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18420399 estimated absolute RMS force accuracy = 1.7495751e-05 estimated relative force accuracy = 1.2150127e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015559918 -13.184496 3244940.3 3244940.3 3244940.3 -0.039293371 -0.069118057 -0.038216066 -13.184496 3244940.3 3244940.3 3244940.3 -0.039293371 -0.069118057 -0.038216066 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65208 ave 65208 max 65208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65208 Ave neighs/atom = 3260.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942676e-07 -7.7923233e-07 -7.7923234e-07) to (5.1596478 5.1583608 5.1583608) with tilt (-5.5533565e-15 4.3644257e-15 5.7199601e-15) triclinic box = (-7.7942676e-07 -7.7942675e-07 -7.7923234e-07) to (5.1596478 5.1596478 5.1583608) with tilt (-5.5533565e-15 4.3644257e-15 5.7199601e-15) triclinic box = (-7.7942676e-07 -7.7942675e-07 -7.7942676e-07) to (5.1596478 5.1596478 5.1596478) with tilt (-5.5533565e-15 4.3644257e-15 5.7199601e-15) triclinic box = (-7.7942676e-07 -7.7942675e-07 -7.7942676e-07) to (5.1596478 5.1596478 5.1596478) with tilt (-5.5547421e-15 4.3644257e-15 5.7199601e-15) triclinic box = (-7.7942676e-07 -7.7942675e-07 -7.7942676e-07) to (5.1596478 5.1596478 5.1596478) with tilt (-5.5547421e-15 4.3655147e-15 5.7199601e-15) triclinic box = (-7.7942676e-07 -7.7942675e-07 -7.7942676e-07) to (5.1596478 5.1596478 5.1596478) with tilt (-5.5547421e-15 4.3655147e-15 5.7213872e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18420145 estimated absolute RMS force accuracy = 1.7493639e-05 estimated relative force accuracy = 1.214866e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015409566 -13.183281 3239023.7 3239023.6 3239023.6 -0.052821352 -2.7593794e-05 -0.031869646 -13.183281 3239023.7 3239023.6 3239023.6 -0.052821352 -2.7593794e-05 -0.031869646 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65208 ave 65208 max 65208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65208 Ave neighs/atom = 3260.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7962118e-07 -7.7942675e-07 -7.7942676e-07) to (5.1609349 5.1596478 5.1596478) with tilt (-5.5547421e-15 4.3655147e-15 5.7213872e-15) triclinic box = (-7.7962118e-07 -7.7962117e-07 -7.7942676e-07) to (5.1609349 5.1609349 5.1596478) with tilt (-5.5547421e-15 4.3655147e-15 5.7213872e-15) triclinic box = (-7.7962118e-07 -7.7962117e-07 -7.7962118e-07) to (5.1609349 5.1609349 5.1609349) with tilt (-5.5547421e-15 4.3655147e-15 5.7213872e-15) triclinic box = (-7.7962118e-07 -7.7962117e-07 -7.7962118e-07) to (5.1609349 5.1609349 5.1609349) with tilt (-5.5561277e-15 4.3655147e-15 5.7213872e-15) triclinic box = (-7.7962118e-07 -7.7962117e-07 -7.7962118e-07) to (5.1609349 5.1609349 5.1609349) with tilt (-5.5561277e-15 4.3666036e-15 5.7213872e-15) triclinic box = (-7.7962118e-07 -7.7962117e-07 -7.7962118e-07) to (5.1609349 5.1609349 5.1609349) with tilt (-5.5561277e-15 4.3666036e-15 5.7228144e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18419891 estimated absolute RMS force accuracy = 1.749153e-05 estimated relative force accuracy = 1.2147195e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015241933 -13.182038 3233122 3233122.1 3233122.1 -0.012265349 -0.0025958146 0.036550224 -13.182038 3233122 3233122.1 3233122.1 -0.012265349 -0.0025958146 0.036550224 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65208 ave 65208 max 65208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65208 Ave neighs/atom = 3260.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.798156e-07 -7.7962117e-07 -7.7962118e-07) to (5.1622219 5.1609349 5.1609349) with tilt (-5.5561277e-15 4.3666036e-15 5.7228144e-15) triclinic box = (-7.798156e-07 -7.7981559e-07 -7.7962118e-07) to (5.1622219 5.1622219 5.1609349) with tilt (-5.5561277e-15 4.3666036e-15 5.7228144e-15) triclinic box = (-7.798156e-07 -7.7981559e-07 -7.798156e-07) to (5.1622219 5.1622219 5.1622219) with tilt (-5.5561277e-15 4.3666036e-15 5.7228144e-15) triclinic box = (-7.798156e-07 -7.7981559e-07 -7.798156e-07) to (5.1622219 5.1622219 5.1622219) with tilt (-5.5575133e-15 4.3666036e-15 5.7228144e-15) triclinic box = (-7.798156e-07 -7.7981559e-07 -7.798156e-07) to (5.1622219 5.1622219 5.1622219) with tilt (-5.5575133e-15 4.3676925e-15 5.7228144e-15) triclinic box = (-7.798156e-07 -7.7981559e-07 -7.798156e-07) to (5.1622219 5.1622219 5.1622219) with tilt (-5.5575133e-15 4.3676925e-15 5.7242415e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18419637 estimated absolute RMS force accuracy = 1.7489422e-05 estimated relative force accuracy = 1.2145731e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015126999 -13.180803 3227229.4 3227229.5 3227229.5 0.043495177 0.042692392 0.024764687 -13.180803 3227229.4 3227229.5 3227229.5 0.043495177 0.042692392 0.024764687 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65112 ave 65112 max 65112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65112 Ave neighs/atom = 3255.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8001002e-07 -7.7981559e-07 -7.798156e-07) to (5.1635089 5.1622219 5.1622219) with tilt (-5.5575133e-15 4.3676925e-15 5.7242415e-15) triclinic box = (-7.8001002e-07 -7.8001001e-07 -7.798156e-07) to (5.1635089 5.1635089 5.1622219) with tilt (-5.5575133e-15 4.3676925e-15 5.7242415e-15) triclinic box = (-7.8001002e-07 -7.8001001e-07 -7.8001002e-07) to (5.1635089 5.1635089 5.1635089) with tilt (-5.5575133e-15 4.3676925e-15 5.7242415e-15) triclinic box = (-7.8001002e-07 -7.8001001e-07 -7.8001002e-07) to (5.1635089 5.1635089 5.1635089) with tilt (-5.5588988e-15 4.3676925e-15 5.7242415e-15) triclinic box = (-7.8001002e-07 -7.8001001e-07 -7.8001002e-07) to (5.1635089 5.1635089 5.1635089) with tilt (-5.5588988e-15 4.3687814e-15 5.7242415e-15) triclinic box = (-7.8001002e-07 -7.8001001e-07 -7.8001002e-07) to (5.1635089 5.1635089 5.1635089) with tilt (-5.5588988e-15 4.3687814e-15 5.7256686e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18419384 estimated absolute RMS force accuracy = 1.7487316e-05 estimated relative force accuracy = 1.2144269e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0014969916 -13.179569 3221349.6 3221349.6 3221349.5 -0.029672441 0.017324096 -0.068094871 -13.179569 3221349.6 3221349.6 3221349.5 -0.029672441 0.017324096 -0.068094871 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65112 ave 65112 max 65112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65112 Ave neighs/atom = 3255.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8020444e-07 -7.8001001e-07 -7.8001002e-07) to (5.1647959 5.1635089 5.1635089) with tilt (-5.5588988e-15 4.3687814e-15 5.7256686e-15) triclinic box = (-7.8020444e-07 -7.8020443e-07 -7.8001002e-07) to (5.1647959 5.1647959 5.1635089) with tilt (-5.5588988e-15 4.3687814e-15 5.7256686e-15) triclinic box = (-7.8020444e-07 -7.8020443e-07 -7.8020444e-07) to (5.1647959 5.1647959 5.1647959) with tilt (-5.5588988e-15 4.3687814e-15 5.7256686e-15) triclinic box = (-7.8020444e-07 -7.8020443e-07 -7.8020444e-07) to (5.1647959 5.1647959 5.1647959) with tilt (-5.5602844e-15 4.3687814e-15 5.7256686e-15) triclinic box = (-7.8020444e-07 -7.8020443e-07 -7.8020444e-07) to (5.1647959 5.1647959 5.1647959) with tilt (-5.5602844e-15 4.3698704e-15 5.7256686e-15) triclinic box = (-7.8020444e-07 -7.8020443e-07 -7.8020444e-07) to (5.1647959 5.1647959 5.1647959) with tilt (-5.5602844e-15 4.3698704e-15 5.7270958e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1841913 estimated absolute RMS force accuracy = 1.7485212e-05 estimated relative force accuracy = 1.2142808e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0014917003 -13.178322 3215483.1 3215483.1 3215483.1 0.0095305105 0.083833868 0.033933389 -13.178322 3215483.1 3215483.1 3215483.1 0.0095305105 0.083833868 0.033933389 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65112 ave 65112 max 65112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65112 Ave neighs/atom = 3255.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8039885e-07 -7.8020443e-07 -7.8020444e-07) to (5.1660829 5.1647959 5.1647959) with tilt (-5.5602844e-15 4.3698704e-15 5.7270958e-15) triclinic box = (-7.8039885e-07 -7.8039885e-07 -7.8020444e-07) to (5.1660829 5.1660829 5.1647959) with tilt (-5.5602844e-15 4.3698704e-15 5.7270958e-15) triclinic box = (-7.8039885e-07 -7.8039885e-07 -7.8039885e-07) to (5.1660829 5.1660829 5.1660829) with tilt (-5.5602844e-15 4.3698704e-15 5.7270958e-15) triclinic box = (-7.8039885e-07 -7.8039885e-07 -7.8039885e-07) to (5.1660829 5.1660829 5.1660829) with tilt (-5.56167e-15 4.3698704e-15 5.7270958e-15) triclinic box = (-7.8039885e-07 -7.8039885e-07 -7.8039885e-07) to (5.1660829 5.1660829 5.1660829) with tilt (-5.56167e-15 4.3709593e-15 5.7270958e-15) triclinic box = (-7.8039885e-07 -7.8039885e-07 -7.8039885e-07) to (5.1660829 5.1660829 5.1660829) with tilt (-5.56167e-15 4.3709593e-15 5.7285229e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18418876 estimated absolute RMS force accuracy = 1.748311e-05 estimated relative force accuracy = 1.2141348e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015137246 -13.177087 3209626.9 3209626.9 3209626.9 -0.021240596 -0.036050689 -0.027562964 -13.177087 3209626.9 3209626.9 3209626.9 -0.021240596 -0.036050689 -0.027562964 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64920 ave 64920 max 64920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64920 Ave neighs/atom = 3246 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8059327e-07 -7.8039885e-07 -7.8039885e-07) to (5.1673699 5.1660829 5.1660829) with tilt (-5.56167e-15 4.3709593e-15 5.7285229e-15) triclinic box = (-7.8059327e-07 -7.8059327e-07 -7.8039885e-07) to (5.1673699 5.1673699 5.1660829) with tilt (-5.56167e-15 4.3709593e-15 5.7285229e-15) triclinic box = (-7.8059327e-07 -7.8059327e-07 -7.8059327e-07) to (5.1673699 5.1673699 5.1673699) with tilt (-5.56167e-15 4.3709593e-15 5.7285229e-15) triclinic box = (-7.8059327e-07 -7.8059327e-07 -7.8059327e-07) to (5.1673699 5.1673699 5.1673699) with tilt (-5.5630555e-15 4.3709593e-15 5.7285229e-15) triclinic box = (-7.8059327e-07 -7.8059327e-07 -7.8059327e-07) to (5.1673699 5.1673699 5.1673699) with tilt (-5.5630555e-15 4.3720482e-15 5.7285229e-15) triclinic box = (-7.8059327e-07 -7.8059327e-07 -7.8059327e-07) to (5.1673699 5.1673699 5.1673699) with tilt (-5.5630555e-15 4.3720482e-15 5.72995e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18418623 estimated absolute RMS force accuracy = 1.748101e-05 estimated relative force accuracy = 1.2139889e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015397643 -13.175838 3203783.6 3203783.6 3203783.5 -0.035726134 -0.015573472 -0.016976556 -13.175838 3203783.6 3203783.6 3203783.5 -0.035726134 -0.015573472 -0.016976556 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64824 ave 64824 max 64824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64824 Ave neighs/atom = 3241.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8078769e-07 -7.8059327e-07 -7.8059327e-07) to (5.1686569 5.1673699 5.1673699) with tilt (-5.5630555e-15 4.3720482e-15 5.72995e-15) triclinic box = (-7.8078769e-07 -7.8078769e-07 -7.8059327e-07) to (5.1686569 5.1686569 5.1673699) with tilt (-5.5630555e-15 4.3720482e-15 5.72995e-15) triclinic box = (-7.8078769e-07 -7.8078769e-07 -7.8078769e-07) to (5.1686569 5.1686569 5.1686569) with tilt (-5.5630555e-15 4.3720482e-15 5.72995e-15) triclinic box = (-7.8078769e-07 -7.8078769e-07 -7.8078769e-07) to (5.1686569 5.1686569 5.1686569) with tilt (-5.5644411e-15 4.3720482e-15 5.72995e-15) triclinic box = (-7.8078769e-07 -7.8078769e-07 -7.8078769e-07) to (5.1686569 5.1686569 5.1686569) with tilt (-5.5644411e-15 4.3731372e-15 5.72995e-15) triclinic box = (-7.8078769e-07 -7.8078769e-07 -7.8078769e-07) to (5.1686569 5.1686569 5.1686569) with tilt (-5.5644411e-15 4.3731372e-15 5.7313772e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18418369 estimated absolute RMS force accuracy = 1.7478911e-05 estimated relative force accuracy = 1.2138432e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015670975 -13.174598 3197949.3 3197949.4 3197949.3 -0.03070388 -0.0077164152 0.003801881 -13.174598 3197949.3 3197949.4 3197949.3 -0.03070388 -0.0077164152 0.003801881 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64824 ave 64824 max 64824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64824 Ave neighs/atom = 3241.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8098211e-07 -7.8078769e-07 -7.8078769e-07) to (5.169944 5.1686569 5.1686569) with tilt (-5.5644411e-15 4.3731372e-15 5.7313772e-15) triclinic box = (-7.8098211e-07 -7.8098211e-07 -7.8078769e-07) to (5.169944 5.169944 5.1686569) with tilt (-5.5644411e-15 4.3731372e-15 5.7313772e-15) triclinic box = (-7.8098211e-07 -7.8098211e-07 -7.8098211e-07) to (5.169944 5.169944 5.169944) with tilt (-5.5644411e-15 4.3731372e-15 5.7313772e-15) triclinic box = (-7.8098211e-07 -7.8098211e-07 -7.8098211e-07) to (5.169944 5.169944 5.169944) with tilt (-5.5658267e-15 4.3731372e-15 5.7313772e-15) triclinic box = (-7.8098211e-07 -7.8098211e-07 -7.8098211e-07) to (5.169944 5.169944 5.169944) with tilt (-5.5658267e-15 4.3742261e-15 5.7313772e-15) triclinic box = (-7.8098211e-07 -7.8098211e-07 -7.8098211e-07) to (5.169944 5.169944 5.169944) with tilt (-5.5658267e-15 4.3742261e-15 5.7328043e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18418116 estimated absolute RMS force accuracy = 1.7476814e-05 estimated relative force accuracy = 1.2136976e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0015952636 -13.173341 3192127.4 3192127.4 3192127.4 0.011974908 -0.0091485539 -0.028251384 -13.173341 3192127.4 3192127.4 3192127.4 0.011974908 -0.0091485539 -0.028251384 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8117653e-07 -7.8098211e-07 -7.8098211e-07) to (5.171231 5.169944 5.169944) with tilt (-5.5658267e-15 4.3742261e-15 5.7328043e-15) triclinic box = (-7.8117653e-07 -7.8117653e-07 -7.8098211e-07) to (5.171231 5.171231 5.169944) with tilt (-5.5658267e-15 4.3742261e-15 5.7328043e-15) triclinic box = (-7.8117653e-07 -7.8117653e-07 -7.8117653e-07) to (5.171231 5.171231 5.171231) with tilt (-5.5658267e-15 4.3742261e-15 5.7328043e-15) triclinic box = (-7.8117653e-07 -7.8117653e-07 -7.8117653e-07) to (5.171231 5.171231 5.171231) with tilt (-5.5672122e-15 4.3742261e-15 5.7328043e-15) triclinic box = (-7.8117653e-07 -7.8117653e-07 -7.8117653e-07) to (5.171231 5.171231 5.171231) with tilt (-5.5672122e-15 4.375315e-15 5.7328043e-15) triclinic box = (-7.8117653e-07 -7.8117653e-07 -7.8117653e-07) to (5.171231 5.171231 5.171231) with tilt (-5.5672122e-15 4.375315e-15 5.7342314e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417862 estimated absolute RMS force accuracy = 1.7474719e-05 estimated relative force accuracy = 1.2135521e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0016221996 -13.172092 3186319.1 3186319 3186319.1 0.011964943 -4.9214011e-05 0.078016718 -13.172092 3186319.1 3186319 3186319.1 0.011964943 -4.9214011e-05 0.078016718 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8137095e-07 -7.8117653e-07 -7.8117653e-07) to (5.172518 5.171231 5.171231) with tilt (-5.5672122e-15 4.375315e-15 5.7342314e-15) triclinic box = (-7.8137095e-07 -7.8137095e-07 -7.8117653e-07) to (5.172518 5.172518 5.171231) with tilt (-5.5672122e-15 4.375315e-15 5.7342314e-15) triclinic box = (-7.8137095e-07 -7.8137095e-07 -7.8137095e-07) to (5.172518 5.172518 5.172518) with tilt (-5.5672122e-15 4.375315e-15 5.7342314e-15) triclinic box = (-7.8137095e-07 -7.8137095e-07 -7.8137095e-07) to (5.172518 5.172518 5.172518) with tilt (-5.5685978e-15 4.375315e-15 5.7342314e-15) triclinic box = (-7.8137095e-07 -7.8137095e-07 -7.8137095e-07) to (5.172518 5.172518 5.172518) with tilt (-5.5685978e-15 4.3764039e-15 5.7342314e-15) triclinic box = (-7.8137095e-07 -7.8137095e-07 -7.8137095e-07) to (5.172518 5.172518 5.172518) with tilt (-5.5685978e-15 4.3764039e-15 5.7356586e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417609 estimated absolute RMS force accuracy = 1.7472626e-05 estimated relative force accuracy = 1.2134067e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.0016477016 -13.170828 3180521.4 3180521.3 3180521.3 0.010386056 -0.0068529064 -0.053224705 -13.170828 3180521.4 3180521.3 3180521.3 0.010386056 -0.0068529064 -0.053224705 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8156537e-07 -7.8137095e-07 -7.8137095e-07) to (5.173805 5.172518 5.172518) with tilt (-5.5685978e-15 4.3764039e-15 5.7356586e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8137095e-07) to (5.173805 5.173805 5.172518) with tilt (-5.5685978e-15 4.3764039e-15 5.7356586e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5685978e-15 4.3764039e-15 5.7356586e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3764039e-15 5.7356586e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3774929e-15 5.7356586e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3774929e-15 5.7370857e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417356 estimated absolute RMS force accuracy = 1.7470535e-05 estimated relative force accuracy = 1.2132615e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0.001671884 -13.169576 3174735.1 3174735 3174735.2 0.002492139 0.044431417 -0.035789522 -13.169576 3174735.1 3174735 3174735.2 0.002492139 0.044431417 -0.035789522 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3174735.0796945258044 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3774929e-15 5.7370857e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3774929e-15 5.7370857e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3774929e-15 5.7370857e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3774929e-15 5.7370857e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3774929e-15 5.7370857e-15) triclinic box = (-7.8156537e-07 -7.8156537e-07 -7.8156537e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5699834e-15 4.3774929e-15 5.7370857e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417356 estimated absolute RMS force accuracy = 1.7470535e-05 estimated relative force accuracy = 1.2132615e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 490 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 490 0 -13.169576 3174735.1 3174735 3174735.2 0.002492247 0.04443131 -0.035789412 -13.169576 3174735.1 3174735 3174735.2 0.002492247 0.04443131 -0.035789412 492 0 -13.169576 3174735 3174735 3174735.1 0.017784221 0.056030937 -0.038133463 -13.169576 3174735 3174735 3174735.1 0.017784221 0.056030937 -0.038133463 Loop time of 0.0880147 on 1 procs for 2 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.1695762818183 -13.1695764382817 -13.1695764382817 Force two-norm initial, final = 475.32222 475.32221 Force max component initial, final = 274.42742 274.42742 Final line search alpha, max atom move = 6.9502845e-13 1.9073486e-10 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076945 | 0.076945 | 0.076945 | 0.0 | 87.42 Bond | 1.214e-05 | 1.214e-05 | 1.214e-05 | 0.0 | 0.01 Kspace | 0.00020089 | 0.00020089 | 0.00020089 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045938 | 0.0045938 | 0.0045938 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.525e-06 | 7.525e-06 | 7.525e-06 | 0.0 | 0.01 Other | | 0.006255 | | | 7.11 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417356 estimated absolute RMS force accuracy = 1.7470535e-05 estimated relative force accuracy = 1.2132615e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 492 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 492 0.0016720929 -13.169576 3174734.9 3174734.9 3174735.1 0.017781418 0.056033017 -0.038141635 -13.169576 3174734.9 3174734.9 3174735.1 0.017781418 0.056033017 -0.038141635 512 0.0016488093 -13.169575 3174735.4 3174735.3 3174735.3 0.0082886422 0.00022072994 0.021493585 -13.169575 3174735.4 3174735.3 3174735.3 0.0082886422 0.00022072994 0.021493585 Loop time of 0.0441993 on 1 procs for 20 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.1695764382782 -13.1695753049209 -13.1695752436685 Force two-norm initial, final = 0.010608443 0.0099904363 Force max component initial, final = 0.0016720929 0.0016488093 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041292 | 0.041292 | 0.041292 | 0.0 | 93.42 Bond | 5.13e-06 | 5.13e-06 | 5.13e-06 | 0.0 | 0.01 Kspace | 0.0001062 | 0.0001062 | 0.0001062 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025722 | 0.0025722 | 0.0025722 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000224 | | | 0.51 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (-7.7863943e-07 -7.8255219e-07 -7.825522e-07) to (5.147936 5.173805 5.173805) with tilt (-5.5684359e-15 4.4051158e-15 5.7148312e-15) triclinic box = (-7.7863943e-07 -7.7863943e-07 -7.825522e-07) to (5.147936 5.147936 5.173805) with tilt (-5.5684359e-15 4.4051158e-15 5.7148312e-15) triclinic box = (-7.7863943e-07 -7.7863943e-07 -7.7863943e-07) to (5.147936 5.147936 5.147936) with tilt (-5.5684359e-15 4.4051158e-15 5.7148312e-15) triclinic box = (-7.7863943e-07 -7.7863943e-07 -7.7863943e-07) to (5.147936 5.147936 5.147936) with tilt (-5.5405937e-15 4.4051158e-15 5.7148312e-15) triclinic box = (-7.7863943e-07 -7.7863943e-07 -7.7863943e-07) to (5.147936 5.147936 5.147936) with tilt (-5.5405937e-15 4.3830903e-15 5.7148312e-15) triclinic box = (-7.7863943e-07 -7.7863943e-07 -7.7863943e-07) to (5.147936 5.147936 5.147936) with tilt (-5.5405937e-15 4.3830903e-15 5.686257e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422458 estimated absolute RMS force accuracy = 1.7512922e-05 estimated relative force accuracy = 1.2162051e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0019441617 -13.194388 3293281 3293281 3293281 0.02535403 -0.012928398 0.0046812 -13.194388 3293281 3293281 3293281 0.02535403 -0.012928398 0.0046812 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883507e-07 -7.7863943e-07 -7.7863943e-07) to (5.1492294 5.147936 5.147936) with tilt (-5.5405937e-15 4.3830903e-15 5.686257e-15) triclinic box = (-7.7883507e-07 -7.7883507e-07 -7.7863943e-07) to (5.1492294 5.1492294 5.147936) with tilt (-5.5405937e-15 4.3830903e-15 5.686257e-15) triclinic box = (-7.7883507e-07 -7.7883507e-07 -7.7883507e-07) to (5.1492294 5.1492294 5.1492294) with tilt (-5.5405937e-15 4.3830903e-15 5.686257e-15) triclinic box = (-7.7883507e-07 -7.7883507e-07 -7.7883507e-07) to (5.1492294 5.1492294 5.1492294) with tilt (-5.5419858e-15 4.3830903e-15 5.686257e-15) triclinic box = (-7.7883507e-07 -7.7883507e-07 -7.7883507e-07) to (5.1492294 5.1492294 5.1492294) with tilt (-5.5419858e-15 4.3841915e-15 5.686257e-15) triclinic box = (-7.7883507e-07 -7.7883507e-07 -7.7883507e-07) to (5.1492294 5.1492294 5.1492294) with tilt (-5.5419858e-15 4.3841915e-15 5.6876857e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422202 estimated absolute RMS force accuracy = 1.7510785e-05 estimated relative force accuracy = 1.2160567e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0019323118 -13.193153 3287245 3287245 3287245 0.016433666 -0.00044832878 -0.011364386 -13.193153 3287245 3287245 3287245 0.016433666 -0.00044832878 -0.011364386 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903071e-07 -7.7883507e-07 -7.7883507e-07) to (5.1505229 5.1492294 5.1492294) with tilt (-5.5419858e-15 4.3841915e-15 5.6876857e-15) triclinic box = (-7.7903071e-07 -7.7903071e-07 -7.7883507e-07) to (5.1505229 5.1505229 5.1492294) with tilt (-5.5419858e-15 4.3841915e-15 5.6876857e-15) triclinic box = (-7.7903071e-07 -7.7903071e-07 -7.7903071e-07) to (5.1505229 5.1505229 5.1505229) with tilt (-5.5419858e-15 4.3841915e-15 5.6876857e-15) triclinic box = (-7.7903071e-07 -7.7903071e-07 -7.7903071e-07) to (5.1505229 5.1505229 5.1505229) with tilt (-5.5433779e-15 4.3841915e-15 5.6876857e-15) triclinic box = (-7.7903071e-07 -7.7903071e-07 -7.7903071e-07) to (5.1505229 5.1505229 5.1505229) with tilt (-5.5433779e-15 4.3852928e-15 5.6876857e-15) triclinic box = (-7.7903071e-07 -7.7903071e-07 -7.7903071e-07) to (5.1505229 5.1505229 5.1505229) with tilt (-5.5433779e-15 4.3852928e-15 5.6891144e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421947 estimated absolute RMS force accuracy = 1.750865e-05 estimated relative force accuracy = 1.2159084e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.001916373 -13.191938 3281213.5 3281213.6 3281213.4 0.013315426 -0.013408295 -0.032788025 -13.191938 3281213.5 3281213.6 3281213.4 0.013315426 -0.013408295 -0.032788025 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922635e-07 -7.7903071e-07 -7.7903071e-07) to (5.1518163 5.1505229 5.1505229) with tilt (-5.5433779e-15 4.3852928e-15 5.6891144e-15) triclinic box = (-7.7922635e-07 -7.7922634e-07 -7.7903071e-07) to (5.1518163 5.1518163 5.1505229) with tilt (-5.5433779e-15 4.3852928e-15 5.6891144e-15) triclinic box = (-7.7922635e-07 -7.7922634e-07 -7.7922635e-07) to (5.1518163 5.1518163 5.1518163) with tilt (-5.5433779e-15 4.3852928e-15 5.6891144e-15) triclinic box = (-7.7922635e-07 -7.7922634e-07 -7.7922635e-07) to (5.1518163 5.1518163 5.1518163) with tilt (-5.54477e-15 4.3852928e-15 5.6891144e-15) triclinic box = (-7.7922635e-07 -7.7922634e-07 -7.7922635e-07) to (5.1518163 5.1518163 5.1518163) with tilt (-5.54477e-15 4.3863941e-15 5.6891144e-15) triclinic box = (-7.7922635e-07 -7.7922634e-07 -7.7922635e-07) to (5.1518163 5.1518163 5.1518163) with tilt (-5.54477e-15 4.3863941e-15 5.6905431e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421691 estimated absolute RMS force accuracy = 1.7506516e-05 estimated relative force accuracy = 1.2157603e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.001900726 -13.190732 3275195.9 3275196 3275195.9 -0.0069748281 -0.028468758 -0.016021144 -13.190732 3275195.9 3275196 3275195.9 -0.0069748281 -0.028468758 -0.016021144 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7942199e-07 -7.7922634e-07 -7.7922635e-07) to (5.1531098 5.1518163 5.1518163) with tilt (-5.54477e-15 4.3863941e-15 5.6905431e-15) triclinic box = (-7.7942199e-07 -7.7942198e-07 -7.7922635e-07) to (5.1531098 5.1531098 5.1518163) with tilt (-5.54477e-15 4.3863941e-15 5.6905431e-15) triclinic box = (-7.7942199e-07 -7.7942198e-07 -7.7942199e-07) to (5.1531098 5.1531098 5.1531098) with tilt (-5.54477e-15 4.3863941e-15 5.6905431e-15) triclinic box = (-7.7942199e-07 -7.7942198e-07 -7.7942199e-07) to (5.1531098 5.1531098 5.1531098) with tilt (-5.5461621e-15 4.3863941e-15 5.6905431e-15) triclinic box = (-7.7942199e-07 -7.7942198e-07 -7.7942199e-07) to (5.1531098 5.1531098 5.1531098) with tilt (-5.5461621e-15 4.3874954e-15 5.6905431e-15) triclinic box = (-7.7942199e-07 -7.7942198e-07 -7.7942199e-07) to (5.1531098 5.1531098 5.1531098) with tilt (-5.5461621e-15 4.3874954e-15 5.6919719e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421436 estimated absolute RMS force accuracy = 1.7504385e-05 estimated relative force accuracy = 1.2156123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0018860732 -13.189498 3269193 3269193.1 3269193.1 -0.062004294 0.019788142 -0.0014507301 -13.189498 3269193 3269193.1 3269193.1 -0.062004294 0.019788142 -0.0014507301 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65496 ave 65496 max 65496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65496 Ave neighs/atom = 3274.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7961762e-07 -7.7942198e-07 -7.7942199e-07) to (5.1544032 5.1531098 5.1531098) with tilt (-5.5461621e-15 4.3874954e-15 5.6919719e-15) triclinic box = (-7.7961762e-07 -7.7961762e-07 -7.7942199e-07) to (5.1544032 5.1544032 5.1531098) with tilt (-5.5461621e-15 4.3874954e-15 5.6919719e-15) triclinic box = (-7.7961762e-07 -7.7961762e-07 -7.7961762e-07) to (5.1544032 5.1544032 5.1544032) with tilt (-5.5461621e-15 4.3874954e-15 5.6919719e-15) triclinic box = (-7.7961762e-07 -7.7961762e-07 -7.7961762e-07) to (5.1544032 5.1544032 5.1544032) with tilt (-5.5475542e-15 4.3874954e-15 5.6919719e-15) triclinic box = (-7.7961762e-07 -7.7961762e-07 -7.7961762e-07) to (5.1544032 5.1544032 5.1544032) with tilt (-5.5475542e-15 4.3885967e-15 5.6919719e-15) triclinic box = (-7.7961762e-07 -7.7961762e-07 -7.7961762e-07) to (5.1544032 5.1544032 5.1544032) with tilt (-5.5475542e-15 4.3885967e-15 5.6934006e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842118 estimated absolute RMS force accuracy = 1.7502255e-05 estimated relative force accuracy = 1.2154644e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0018723462 -13.188266 3263200.4 3263200.5 3263200.5 0.027788624 -0.052119655 -0.045780519 -13.188266 3263200.4 3263200.5 3263200.5 0.027788624 -0.052119655 -0.045780519 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65400 ave 65400 max 65400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65400 Ave neighs/atom = 3270 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7981326e-07 -7.7961762e-07 -7.7961762e-07) to (5.1556967 5.1544032 5.1544032) with tilt (-5.5475542e-15 4.3885967e-15 5.6934006e-15) triclinic box = (-7.7981326e-07 -7.7981326e-07 -7.7961762e-07) to (5.1556967 5.1556967 5.1544032) with tilt (-5.5475542e-15 4.3885967e-15 5.6934006e-15) triclinic box = (-7.7981326e-07 -7.7981326e-07 -7.7981326e-07) to (5.1556967 5.1556967 5.1556967) with tilt (-5.5475542e-15 4.3885967e-15 5.6934006e-15) triclinic box = (-7.7981326e-07 -7.7981326e-07 -7.7981326e-07) to (5.1556967 5.1556967 5.1556967) with tilt (-5.5489464e-15 4.3885967e-15 5.6934006e-15) triclinic box = (-7.7981326e-07 -7.7981326e-07 -7.7981326e-07) to (5.1556967 5.1556967 5.1556967) with tilt (-5.5489464e-15 4.3896979e-15 5.6934006e-15) triclinic box = (-7.7981326e-07 -7.7981326e-07 -7.7981326e-07) to (5.1556967 5.1556967 5.1556967) with tilt (-5.5489464e-15 4.3896979e-15 5.6948293e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18420925 estimated absolute RMS force accuracy = 1.7500128e-05 estimated relative force accuracy = 1.2153166e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0018582251 -13.187051 3257218.4 3257218.5 3257218.5 -0.02266834 -0.040464051 -0.0038413663 -13.187051 3257218.4 3257218.5 3257218.5 -0.02266834 -0.040464051 -0.0038413663 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65400 ave 65400 max 65400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65400 Ave neighs/atom = 3270 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.800089e-07 -7.7981326e-07 -7.7981326e-07) to (5.1569901 5.1556967 5.1556967) with tilt (-5.5489464e-15 4.3896979e-15 5.6948293e-15) triclinic box = (-7.800089e-07 -7.800089e-07 -7.7981326e-07) to (5.1569901 5.1569901 5.1556967) with tilt (-5.5489464e-15 4.3896979e-15 5.6948293e-15) triclinic box = (-7.800089e-07 -7.800089e-07 -7.800089e-07) to (5.1569901 5.1569901 5.1569901) with tilt (-5.5489464e-15 4.3896979e-15 5.6948293e-15) triclinic box = (-7.800089e-07 -7.800089e-07 -7.800089e-07) to (5.1569901 5.1569901 5.1569901) with tilt (-5.5503385e-15 4.3896979e-15 5.6948293e-15) triclinic box = (-7.800089e-07 -7.800089e-07 -7.800089e-07) to (5.1569901 5.1569901 5.1569901) with tilt (-5.5503385e-15 4.3907992e-15 5.6948293e-15) triclinic box = (-7.800089e-07 -7.800089e-07 -7.800089e-07) to (5.1569901 5.1569901 5.1569901) with tilt (-5.5503385e-15 4.3907992e-15 5.696258e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18420669 estimated absolute RMS force accuracy = 1.7498002e-05 estimated relative force accuracy = 1.215169e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0018417188 -13.185816 3251251.3 3251251.4 3251251.3 -0.032573258 -0.0065141637 -0.007187472 -13.185816 3251251.3 3251251.4 3251251.3 -0.032573258 -0.0065141637 -0.007187472 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65400 ave 65400 max 65400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65400 Ave neighs/atom = 3270 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8020454e-07 -7.800089e-07 -7.800089e-07) to (5.1582836 5.1569901 5.1569901) with tilt (-5.5503385e-15 4.3907992e-15 5.696258e-15) triclinic box = (-7.8020454e-07 -7.8020453e-07 -7.800089e-07) to (5.1582836 5.1582836 5.1569901) with tilt (-5.5503385e-15 4.3907992e-15 5.696258e-15) triclinic box = (-7.8020454e-07 -7.8020453e-07 -7.8020454e-07) to (5.1582836 5.1582836 5.1582836) with tilt (-5.5503385e-15 4.3907992e-15 5.696258e-15) triclinic box = (-7.8020454e-07 -7.8020453e-07 -7.8020454e-07) to (5.1582836 5.1582836 5.1582836) with tilt (-5.5517306e-15 4.3907992e-15 5.696258e-15) triclinic box = (-7.8020454e-07 -7.8020453e-07 -7.8020454e-07) to (5.1582836 5.1582836 5.1582836) with tilt (-5.5517306e-15 4.3919005e-15 5.696258e-15) triclinic box = (-7.8020454e-07 -7.8020453e-07 -7.8020454e-07) to (5.1582836 5.1582836 5.1582836) with tilt (-5.5517306e-15 4.3919005e-15 5.6976867e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18420414 estimated absolute RMS force accuracy = 1.7495878e-05 estimated relative force accuracy = 1.2150215e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0018280107 -13.184571 3245295.8 3245295.9 3245295.8 -0.0017263958 3.2702697e-05 -0.0050276894 -13.184571 3245295.8 3245295.9 3245295.8 -0.0017263958 3.2702697e-05 -0.0050276894 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65208 ave 65208 max 65208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65208 Ave neighs/atom = 3260.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8040018e-07 -7.8020453e-07 -7.8020454e-07) to (5.159577 5.1582836 5.1582836) with tilt (-5.5517306e-15 4.3919005e-15 5.6976867e-15) triclinic box = (-7.8040018e-07 -7.8040017e-07 -7.8020454e-07) to (5.159577 5.159577 5.1582836) with tilt (-5.5517306e-15 4.3919005e-15 5.6976867e-15) triclinic box = (-7.8040018e-07 -7.8040017e-07 -7.8040018e-07) to (5.159577 5.159577 5.159577) with tilt (-5.5517306e-15 4.3919005e-15 5.6976867e-15) triclinic box = (-7.8040018e-07 -7.8040017e-07 -7.8040018e-07) to (5.159577 5.159577 5.159577) with tilt (-5.5531227e-15 4.3919005e-15 5.6976867e-15) triclinic box = (-7.8040018e-07 -7.8040017e-07 -7.8040018e-07) to (5.159577 5.159577 5.159577) with tilt (-5.5531227e-15 4.3930018e-15 5.6976867e-15) triclinic box = (-7.8040018e-07 -7.8040017e-07 -7.8040018e-07) to (5.159577 5.159577 5.159577) with tilt (-5.5531227e-15 4.3930018e-15 5.6991154e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18420159 estimated absolute RMS force accuracy = 1.7493756e-05 estimated relative force accuracy = 1.2148741e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0018130329 -13.183346 3239349 3239349 3239349 -0.061386502 0.02759961 -0.048717178 -13.183346 3239349 3239349 3239349 -0.061386502 0.02759961 -0.048717178 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65208 ave 65208 max 65208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65208 Ave neighs/atom = 3260.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8059581e-07 -7.8040017e-07 -7.8040018e-07) to (5.1608705 5.159577 5.159577) with tilt (-5.5531227e-15 4.3930018e-15 5.6991154e-15) triclinic box = (-7.8059581e-07 -7.8059581e-07 -7.8040018e-07) to (5.1608705 5.1608705 5.159577) with tilt (-5.5531227e-15 4.3930018e-15 5.6991154e-15) triclinic box = (-7.8059581e-07 -7.8059581e-07 -7.8059581e-07) to (5.1608705 5.1608705 5.1608705) with tilt (-5.5531227e-15 4.3930018e-15 5.6991154e-15) triclinic box = (-7.8059581e-07 -7.8059581e-07 -7.8059581e-07) to (5.1608705 5.1608705 5.1608705) with tilt (-5.5545148e-15 4.3930018e-15 5.6991154e-15) triclinic box = (-7.8059581e-07 -7.8059581e-07 -7.8059581e-07) to (5.1608705 5.1608705 5.1608705) with tilt (-5.5545148e-15 4.3941031e-15 5.6991154e-15) triclinic box = (-7.8059581e-07 -7.8059581e-07 -7.8059581e-07) to (5.1608705 5.1608705 5.1608705) with tilt (-5.5545148e-15 4.3941031e-15 5.7005441e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18419904 estimated absolute RMS force accuracy = 1.7491635e-05 estimated relative force accuracy = 1.2147268e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0017955085 -13.182102 3233416.9 3233416.9 3233416.9 -0.0066857352 -0.0080263216 0.033731907 -13.182102 3233416.9 3233416.9 3233416.9 -0.0066857352 -0.0080263216 0.033731907 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65208 ave 65208 max 65208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65208 Ave neighs/atom = 3260.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8079145e-07 -7.8059581e-07 -7.8059581e-07) to (5.162164 5.1608705 5.1608705) with tilt (-5.5545148e-15 4.3941031e-15 5.7005441e-15) triclinic box = (-7.8079145e-07 -7.8079145e-07 -7.8059581e-07) to (5.162164 5.162164 5.1608705) with tilt (-5.5545148e-15 4.3941031e-15 5.7005441e-15) triclinic box = (-7.8079145e-07 -7.8079145e-07 -7.8079145e-07) to (5.162164 5.162164 5.162164) with tilt (-5.5545148e-15 4.3941031e-15 5.7005441e-15) triclinic box = (-7.8079145e-07 -7.8079145e-07 -7.8079145e-07) to (5.162164 5.162164 5.162164) with tilt (-5.5559069e-15 4.3941031e-15 5.7005441e-15) triclinic box = (-7.8079145e-07 -7.8079145e-07 -7.8079145e-07) to (5.162164 5.162164 5.162164) with tilt (-5.5559069e-15 4.3952043e-15 5.7005441e-15) triclinic box = (-7.8079145e-07 -7.8079145e-07 -7.8079145e-07) to (5.162164 5.162164 5.162164) with tilt (-5.5559069e-15 4.3952043e-15 5.7019728e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18419649 estimated absolute RMS force accuracy = 1.7489517e-05 estimated relative force accuracy = 1.2145797e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0017842424 -13.180858 3227494.5 3227494.5 3227494.4 -0.018508806 -0.013861195 -0.035719771 -13.180858 3227494.5 3227494.5 3227494.4 -0.018508806 -0.013861195 -0.035719771 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65112 ave 65112 max 65112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65112 Ave neighs/atom = 3255.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8098709e-07 -7.8079145e-07 -7.8079145e-07) to (5.1634574 5.162164 5.162164) with tilt (-5.5559069e-15 4.3952043e-15 5.7019728e-15) triclinic box = (-7.8098709e-07 -7.8098709e-07 -7.8079145e-07) to (5.1634574 5.1634574 5.162164) with tilt (-5.5559069e-15 4.3952043e-15 5.7019728e-15) triclinic box = (-7.8098709e-07 -7.8098709e-07 -7.8098709e-07) to (5.1634574 5.1634574 5.1634574) with tilt (-5.5559069e-15 4.3952043e-15 5.7019728e-15) triclinic box = (-7.8098709e-07 -7.8098709e-07 -7.8098709e-07) to (5.1634574 5.1634574 5.1634574) with tilt (-5.557299e-15 4.3952043e-15 5.7019728e-15) triclinic box = (-7.8098709e-07 -7.8098709e-07 -7.8098709e-07) to (5.1634574 5.1634574 5.1634574) with tilt (-5.557299e-15 4.3963056e-15 5.7019728e-15) triclinic box = (-7.8098709e-07 -7.8098709e-07 -7.8098709e-07) to (5.1634574 5.1634574 5.1634574) with tilt (-5.557299e-15 4.3963056e-15 5.7034015e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18419394 estimated absolute RMS force accuracy = 1.74874e-05 estimated relative force accuracy = 1.2144327e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0017683713 -13.179619 3221584.7 3221584.8 3221584.8 -0.00083864413 0.0067245166 -0.046314979 -13.179619 3221584.7 3221584.8 3221584.8 -0.00083864413 0.0067245166 -0.046314979 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65112 ave 65112 max 65112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65112 Ave neighs/atom = 3255.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8118273e-07 -7.8098709e-07 -7.8098709e-07) to (5.1647509 5.1634574 5.1634574) with tilt (-5.557299e-15 4.3963056e-15 5.7034015e-15) triclinic box = (-7.8118273e-07 -7.8118272e-07 -7.8098709e-07) to (5.1647509 5.1647509 5.1634574) with tilt (-5.557299e-15 4.3963056e-15 5.7034015e-15) triclinic box = (-7.8118273e-07 -7.8118272e-07 -7.8118273e-07) to (5.1647509 5.1647509 5.1647509) with tilt (-5.557299e-15 4.3963056e-15 5.7034015e-15) triclinic box = (-7.8118273e-07 -7.8118272e-07 -7.8118273e-07) to (5.1647509 5.1647509 5.1647509) with tilt (-5.5586911e-15 4.3963056e-15 5.7034015e-15) triclinic box = (-7.8118273e-07 -7.8118272e-07 -7.8118273e-07) to (5.1647509 5.1647509 5.1647509) with tilt (-5.5586911e-15 4.3974069e-15 5.7034015e-15) triclinic box = (-7.8118273e-07 -7.8118272e-07 -7.8118273e-07) to (5.1647509 5.1647509 5.1647509) with tilt (-5.5586911e-15 4.3974069e-15 5.7048302e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18419139 estimated absolute RMS force accuracy = 1.7485286e-05 estimated relative force accuracy = 1.2142859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0017528942 -13.178367 3215688.6 3215688.6 3215688.5 0.023719586 0.010041928 0.0014193584 -13.178367 3215688.6 3215688.6 3215688.5 0.023719586 0.010041928 0.0014193584 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65112 ave 65112 max 65112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65112 Ave neighs/atom = 3255.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8137837e-07 -7.8118272e-07 -7.8118273e-07) to (5.1660443 5.1647509 5.1647509) with tilt (-5.5586911e-15 4.3974069e-15 5.7048302e-15) triclinic box = (-7.8137837e-07 -7.8137836e-07 -7.8118273e-07) to (5.1660443 5.1660443 5.1647509) with tilt (-5.5586911e-15 4.3974069e-15 5.7048302e-15) triclinic box = (-7.8137837e-07 -7.8137836e-07 -7.8137837e-07) to (5.1660443 5.1660443 5.1660443) with tilt (-5.5586911e-15 4.3974069e-15 5.7048302e-15) triclinic box = (-7.8137837e-07 -7.8137836e-07 -7.8137837e-07) to (5.1660443 5.1660443 5.1660443) with tilt (-5.5600832e-15 4.3974069e-15 5.7048302e-15) triclinic box = (-7.8137837e-07 -7.8137836e-07 -7.8137837e-07) to (5.1660443 5.1660443 5.1660443) with tilt (-5.5600832e-15 4.3985082e-15 5.7048302e-15) triclinic box = (-7.8137837e-07 -7.8137836e-07 -7.8137837e-07) to (5.1660443 5.1660443 5.1660443) with tilt (-5.5600832e-15 4.3985082e-15 5.7062589e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18418884 estimated absolute RMS force accuracy = 1.7483173e-05 estimated relative force accuracy = 1.2141392e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.001739349 -13.177124 3209802.8 3209802.9 3209802.9 0.0048918175 -0.0091708603 -0.011425966 -13.177124 3209802.8 3209802.9 3209802.9 0.0048918175 -0.0091708603 -0.011425966 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64920 ave 64920 max 64920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64920 Ave neighs/atom = 3246 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.81574e-07 -7.8137836e-07 -7.8137837e-07) to (5.1673378 5.1660443 5.1660443) with tilt (-5.5600832e-15 4.3985082e-15 5.7062589e-15) triclinic box = (-7.81574e-07 -7.81574e-07 -7.8137837e-07) to (5.1673378 5.1673378 5.1660443) with tilt (-5.5600832e-15 4.3985082e-15 5.7062589e-15) triclinic box = (-7.81574e-07 -7.81574e-07 -7.8157401e-07) to (5.1673378 5.1673378 5.1673378) with tilt (-5.5600832e-15 4.3985082e-15 5.7062589e-15) triclinic box = (-7.81574e-07 -7.81574e-07 -7.8157401e-07) to (5.1673378 5.1673378 5.1673378) with tilt (-5.5614753e-15 4.3985082e-15 5.7062589e-15) triclinic box = (-7.81574e-07 -7.81574e-07 -7.8157401e-07) to (5.1673378 5.1673378 5.1673378) with tilt (-5.5614753e-15 4.3996094e-15 5.7062589e-15) triclinic box = (-7.81574e-07 -7.81574e-07 -7.8157401e-07) to (5.1673378 5.1673378 5.1673378) with tilt (-5.5614753e-15 4.3996094e-15 5.7076876e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18418629 estimated absolute RMS force accuracy = 1.7481062e-05 estimated relative force accuracy = 1.2139926e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.001724388 -13.175869 3203929.8 3203929.7 3203929.7 0.051260245 0.050450924 -0.0064584961 -13.175869 3203929.8 3203929.7 3203929.7 0.051260245 0.050450924 -0.0064584961 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64824 ave 64824 max 64824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64824 Ave neighs/atom = 3241.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8176964e-07 -7.81574e-07 -7.8157401e-07) to (5.1686312 5.1673378 5.1673378) with tilt (-5.5614753e-15 4.3996094e-15 5.7076876e-15) triclinic box = (-7.8176964e-07 -7.8176964e-07 -7.8157401e-07) to (5.1686312 5.1686312 5.1673378) with tilt (-5.5614753e-15 4.3996094e-15 5.7076876e-15) triclinic box = (-7.8176964e-07 -7.8176964e-07 -7.8176964e-07) to (5.1686312 5.1686312 5.1686312) with tilt (-5.5614753e-15 4.3996094e-15 5.7076876e-15) triclinic box = (-7.8176964e-07 -7.8176964e-07 -7.8176964e-07) to (5.1686312 5.1686312 5.1686312) with tilt (-5.5628674e-15 4.3996094e-15 5.7076876e-15) triclinic box = (-7.8176964e-07 -7.8176964e-07 -7.8176964e-07) to (5.1686312 5.1686312 5.1686312) with tilt (-5.5628674e-15 4.4007107e-15 5.7076876e-15) triclinic box = (-7.8176964e-07 -7.8176964e-07 -7.8176964e-07) to (5.1686312 5.1686312 5.1686312) with tilt (-5.5628674e-15 4.4007107e-15 5.7091163e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18418374 estimated absolute RMS force accuracy = 1.7478953e-05 estimated relative force accuracy = 1.2138461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0017090204 -13.174626 3198065.9 3198065.9 3198065.9 -0.0011425287 -0.033391187 -0.0071818836 -13.174626 3198065.9 3198065.9 3198065.9 -0.0011425287 -0.033391187 -0.0071818836 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64824 ave 64824 max 64824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64824 Ave neighs/atom = 3241.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8196528e-07 -7.8176964e-07 -7.8176964e-07) to (5.1699247 5.1686312 5.1686312) with tilt (-5.5628674e-15 4.4007107e-15 5.7091163e-15) triclinic box = (-7.8196528e-07 -7.8196528e-07 -7.8176964e-07) to (5.1699247 5.1699247 5.1686312) with tilt (-5.5628674e-15 4.4007107e-15 5.7091163e-15) triclinic box = (-7.8196528e-07 -7.8196528e-07 -7.8196528e-07) to (5.1699247 5.1699247 5.1699247) with tilt (-5.5628674e-15 4.4007107e-15 5.7091163e-15) triclinic box = (-7.8196528e-07 -7.8196528e-07 -7.8196528e-07) to (5.1699247 5.1699247 5.1699247) with tilt (-5.5642596e-15 4.4007107e-15 5.7091163e-15) triclinic box = (-7.8196528e-07 -7.8196528e-07 -7.8196528e-07) to (5.1699247 5.1699247 5.1699247) with tilt (-5.5642596e-15 4.401812e-15 5.7091163e-15) triclinic box = (-7.8196528e-07 -7.8196528e-07 -7.8196528e-07) to (5.1699247 5.1699247 5.1699247) with tilt (-5.5642596e-15 4.401812e-15 5.7105451e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18418119 estimated absolute RMS force accuracy = 1.7476846e-05 estimated relative force accuracy = 1.2136998e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016930581 -13.173359 3192215 3192214.9 3192215 0.019700087 0.048709138 0.013824743 -13.173359 3192215 3192214.9 3192215 0.019700087 0.048709138 0.013824743 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8216092e-07 -7.8196528e-07 -7.8196528e-07) to (5.1712181 5.1699247 5.1699247) with tilt (-5.5642596e-15 4.401812e-15 5.7105451e-15) triclinic box = (-7.8216092e-07 -7.8216091e-07 -7.8196528e-07) to (5.1712181 5.1712181 5.1699247) with tilt (-5.5642596e-15 4.401812e-15 5.7105451e-15) triclinic box = (-7.8216092e-07 -7.8216091e-07 -7.8216092e-07) to (5.1712181 5.1712181 5.1712181) with tilt (-5.5642596e-15 4.401812e-15 5.7105451e-15) triclinic box = (-7.8216092e-07 -7.8216091e-07 -7.8216092e-07) to (5.1712181 5.1712181 5.1712181) with tilt (-5.5656517e-15 4.401812e-15 5.7105451e-15) triclinic box = (-7.8216092e-07 -7.8216091e-07 -7.8216092e-07) to (5.1712181 5.1712181 5.1712181) with tilt (-5.5656517e-15 4.4029133e-15 5.7105451e-15) triclinic box = (-7.8216092e-07 -7.8216091e-07 -7.8216092e-07) to (5.1712181 5.1712181 5.1712181) with tilt (-5.5656517e-15 4.4029133e-15 5.7119738e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417865 estimated absolute RMS force accuracy = 1.747474e-05 estimated relative force accuracy = 1.2135535e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016784012 -13.172105 3186377.3 3186377.3 3186377.3 0.0038458746 -0.010163106 -0.038725215 -13.172105 3186377.3 3186377.3 3186377.3 0.0038458746 -0.010163106 -0.038725215 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8235656e-07 -7.8216091e-07 -7.8216092e-07) to (5.1725116 5.1712181 5.1712181) with tilt (-5.5656517e-15 4.4029133e-15 5.7119738e-15) triclinic box = (-7.8235656e-07 -7.8235655e-07 -7.8216092e-07) to (5.1725116 5.1725116 5.1712181) with tilt (-5.5656517e-15 4.4029133e-15 5.7119738e-15) triclinic box = (-7.8235656e-07 -7.8235655e-07 -7.8235656e-07) to (5.1725116 5.1725116 5.1725116) with tilt (-5.5656517e-15 4.4029133e-15 5.7119738e-15) triclinic box = (-7.8235656e-07 -7.8235655e-07 -7.8235656e-07) to (5.1725116 5.1725116 5.1725116) with tilt (-5.5670438e-15 4.4029133e-15 5.7119738e-15) triclinic box = (-7.8235656e-07 -7.8235655e-07 -7.8235656e-07) to (5.1725116 5.1725116 5.1725116) with tilt (-5.5670438e-15 4.4040146e-15 5.7119738e-15) triclinic box = (-7.8235656e-07 -7.8235655e-07 -7.8235656e-07) to (5.1725116 5.1725116 5.1725116) with tilt (-5.5670438e-15 4.4040146e-15 5.7134025e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1841761 estimated absolute RMS force accuracy = 1.7472637e-05 estimated relative force accuracy = 1.2134075e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016627374 -13.170835 3180550.2 3180550.2 3180550.2 0.02661581 0.018389182 -0.010616626 -13.170835 3180550.2 3180550.2 3180550.2 0.02661581 0.018389182 -0.010616626 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.825522e-07 -7.8235655e-07 -7.8235656e-07) to (5.173805 5.1725116 5.1725116) with tilt (-5.5670438e-15 4.4040146e-15 5.7134025e-15) triclinic box = (-7.825522e-07 -7.8255219e-07 -7.8235656e-07) to (5.173805 5.173805 5.1725116) with tilt (-5.5670438e-15 4.4040146e-15 5.7134025e-15) triclinic box = (-7.825522e-07 -7.8255219e-07 -7.825522e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5670438e-15 4.4040146e-15 5.7134025e-15) triclinic box = (-7.825522e-07 -7.8255219e-07 -7.825522e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5684359e-15 4.4040146e-15 5.7134025e-15) triclinic box = (-7.825522e-07 -7.8255219e-07 -7.825522e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5684359e-15 4.4051158e-15 5.7134025e-15) triclinic box = (-7.825522e-07 -7.8255219e-07 -7.825522e-07) to (5.173805 5.173805 5.173805) with tilt (-5.5684359e-15 4.4051158e-15 5.7148312e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417356 estimated absolute RMS force accuracy = 1.7470535e-05 estimated relative force accuracy = 1.2132615e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016487568 -13.169575 3174735.4 3174735.3 3174735.3 0.0082887485 0.00022082787 0.021493691 -13.169575 3174735.4 3174735.3 3174735.3 0.0082887485 0.00022082787 0.021493691 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8274783e-07 -7.8255219e-07 -7.825522e-07) to (5.1750985 5.173805 5.173805) with tilt (-5.5684359e-15 4.4051158e-15 5.7148312e-15) triclinic box = (-7.8274783e-07 -7.8274783e-07 -7.825522e-07) to (5.1750985 5.1750985 5.173805) with tilt (-5.5684359e-15 4.4051158e-15 5.7148312e-15) triclinic box = (-7.8274783e-07 -7.8274783e-07 -7.8274783e-07) to (5.1750985 5.1750985 5.1750985) with tilt (-5.5684359e-15 4.4051158e-15 5.7148312e-15) triclinic box = (-7.8274783e-07 -7.8274783e-07 -7.8274783e-07) to (5.1750985 5.1750985 5.1750985) with tilt (-5.569828e-15 4.4051158e-15 5.7148312e-15) triclinic box = (-7.8274783e-07 -7.8274783e-07 -7.8274783e-07) to (5.1750985 5.1750985 5.1750985) with tilt (-5.569828e-15 4.4062171e-15 5.7148312e-15) triclinic box = (-7.8274783e-07 -7.8274783e-07 -7.8274783e-07) to (5.1750985 5.1750985 5.1750985) with tilt (-5.569828e-15 4.4062171e-15 5.7162599e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417101 estimated absolute RMS force accuracy = 1.7468435e-05 estimated relative force accuracy = 1.2131157e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016338522 -13.168317 3168931.1 3168931.1 3168931.1 0.016616043 -0.010527747 0.045466945 -13.168317 3168931.1 3168931.1 3168931.1 0.016616043 -0.010527747 0.045466945 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8294347e-07 -7.8274783e-07 -7.8274783e-07) to (5.1763919 5.1750985 5.1750985) with tilt (-5.569828e-15 4.4062171e-15 5.7162599e-15) triclinic box = (-7.8294347e-07 -7.8294347e-07 -7.8274783e-07) to (5.1763919 5.1763919 5.1750985) with tilt (-5.569828e-15 4.4062171e-15 5.7162599e-15) triclinic box = (-7.8294347e-07 -7.8294347e-07 -7.8294347e-07) to (5.1763919 5.1763919 5.1763919) with tilt (-5.569828e-15 4.4062171e-15 5.7162599e-15) triclinic box = (-7.8294347e-07 -7.8294347e-07 -7.8294347e-07) to (5.1763919 5.1763919 5.1763919) with tilt (-5.5712201e-15 4.4062171e-15 5.7162599e-15) triclinic box = (-7.8294347e-07 -7.8294347e-07 -7.8294347e-07) to (5.1763919 5.1763919 5.1763919) with tilt (-5.5712201e-15 4.4073184e-15 5.7162599e-15) triclinic box = (-7.8294347e-07 -7.8294347e-07 -7.8294347e-07) to (5.1763919 5.1763919 5.1763919) with tilt (-5.5712201e-15 4.4073184e-15 5.7176886e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18416847 estimated absolute RMS force accuracy = 1.7466337e-05 estimated relative force accuracy = 1.21297e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016191844 -13.16704 3163140.2 3163140.2 3163140.1 0.044393982 0.046894154 0.076028213 -13.16704 3163140.2 3163140.2 3163140.1 0.044393982 0.046894154 0.076028213 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8313911e-07 -7.8294347e-07 -7.8294347e-07) to (5.1776854 5.1763919 5.1763919) with tilt (-5.5712201e-15 4.4073184e-15 5.7176886e-15) triclinic box = (-7.8313911e-07 -7.831391e-07 -7.8294347e-07) to (5.1776854 5.1776854 5.1763919) with tilt (-5.5712201e-15 4.4073184e-15 5.7176886e-15) triclinic box = (-7.8313911e-07 -7.831391e-07 -7.8313911e-07) to (5.1776854 5.1776854 5.1776854) with tilt (-5.5712201e-15 4.4073184e-15 5.7176886e-15) triclinic box = (-7.8313911e-07 -7.831391e-07 -7.8313911e-07) to (5.1776854 5.1776854 5.1776854) with tilt (-5.5726122e-15 4.4073184e-15 5.7176886e-15) triclinic box = (-7.8313911e-07 -7.831391e-07 -7.8313911e-07) to (5.1776854 5.1776854 5.1776854) with tilt (-5.5726122e-15 4.4084197e-15 5.7176886e-15) triclinic box = (-7.8313911e-07 -7.831391e-07 -7.8313911e-07) to (5.1776854 5.1776854 5.1776854) with tilt (-5.5726122e-15 4.4084197e-15 5.7191173e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18416592 estimated absolute RMS force accuracy = 1.7464241e-05 estimated relative force accuracy = 1.2128244e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016036779 -13.165766 3157360.3 3157360.2 3157360.2 0.023142737 0.037170592 0.01643881 -13.165766 3157360.3 3157360.2 3157360.2 0.023142737 0.037170592 0.01643881 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8333475e-07 -7.831391e-07 -7.8313911e-07) to (5.1789788 5.1776854 5.1776854) with tilt (-5.5726122e-15 4.4084197e-15 5.7191173e-15) triclinic box = (-7.8333475e-07 -7.8333474e-07 -7.8313911e-07) to (5.1789788 5.1789788 5.1776854) with tilt (-5.5726122e-15 4.4084197e-15 5.7191173e-15) triclinic box = (-7.8333475e-07 -7.8333474e-07 -7.8333475e-07) to (5.1789788 5.1789788 5.1789788) with tilt (-5.5726122e-15 4.4084197e-15 5.7191173e-15) triclinic box = (-7.8333475e-07 -7.8333474e-07 -7.8333475e-07) to (5.1789788 5.1789788 5.1789788) with tilt (-5.5740043e-15 4.4084197e-15 5.7191173e-15) triclinic box = (-7.8333475e-07 -7.8333474e-07 -7.8333475e-07) to (5.1789788 5.1789788 5.1789788) with tilt (-5.5740043e-15 4.409521e-15 5.7191173e-15) triclinic box = (-7.8333475e-07 -7.8333474e-07 -7.8333475e-07) to (5.1789788 5.1789788 5.1789788) with tilt (-5.5740043e-15 4.409521e-15 5.720546e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18416338 estimated absolute RMS force accuracy = 1.7462147e-05 estimated relative force accuracy = 1.212679e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.001590536 -13.164504 3151589.8 3151589.8 3151589.8 0.010820205 -0.030159185 0.022164997 -13.164504 3151589.8 3151589.8 3151589.8 0.010820205 -0.030159185 0.022164997 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8353039e-07 -7.8333474e-07 -7.8333475e-07) to (5.1802723 5.1789788 5.1789788) with tilt (-5.5740043e-15 4.409521e-15 5.720546e-15) triclinic box = (-7.8353039e-07 -7.8353038e-07 -7.8333475e-07) to (5.1802723 5.1802723 5.1789788) with tilt (-5.5740043e-15 4.409521e-15 5.720546e-15) triclinic box = (-7.8353039e-07 -7.8353038e-07 -7.8353039e-07) to (5.1802723 5.1802723 5.1802723) with tilt (-5.5740043e-15 4.409521e-15 5.720546e-15) triclinic box = (-7.8353039e-07 -7.8353038e-07 -7.8353039e-07) to (5.1802723 5.1802723 5.1802723) with tilt (-5.5753964e-15 4.409521e-15 5.720546e-15) triclinic box = (-7.8353039e-07 -7.8353038e-07 -7.8353039e-07) to (5.1802723 5.1802723 5.1802723) with tilt (-5.5753964e-15 4.4106222e-15 5.720546e-15) triclinic box = (-7.8353039e-07 -7.8353038e-07 -7.8353039e-07) to (5.1802723 5.1802723 5.1802723) with tilt (-5.5753964e-15 4.4106222e-15 5.7219747e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18416084 estimated absolute RMS force accuracy = 1.7460054e-05 estimated relative force accuracy = 1.2125337e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015727592 -13.163222 3145831.2 3145831.3 3145831.2 0.016264896 -0.01281559 -0.0062279412 -13.163222 3145831.2 3145831.3 3145831.2 0.016264896 -0.01281559 -0.0062279412 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8372602e-07 -7.8353038e-07 -7.8353039e-07) to (5.1815657 5.1802723 5.1802723) with tilt (-5.5753964e-15 4.4106222e-15 5.7219747e-15) triclinic box = (-7.8372602e-07 -7.8372602e-07 -7.8353039e-07) to (5.1815657 5.1815657 5.1802723) with tilt (-5.5753964e-15 4.4106222e-15 5.7219747e-15) triclinic box = (-7.8372602e-07 -7.8372602e-07 -7.8372602e-07) to (5.1815657 5.1815657 5.1815657) with tilt (-5.5753964e-15 4.4106222e-15 5.7219747e-15) triclinic box = (-7.8372602e-07 -7.8372602e-07 -7.8372602e-07) to (5.1815657 5.1815657 5.1815657) with tilt (-5.5767885e-15 4.4106222e-15 5.7219747e-15) triclinic box = (-7.8372602e-07 -7.8372602e-07 -7.8372602e-07) to (5.1815657 5.1815657 5.1815657) with tilt (-5.5767885e-15 4.4117235e-15 5.7219747e-15) triclinic box = (-7.8372602e-07 -7.8372602e-07 -7.8372602e-07) to (5.1815657 5.1815657 5.1815657) with tilt (-5.5767885e-15 4.4117235e-15 5.7234034e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1841583 estimated absolute RMS force accuracy = 1.7457964e-05 estimated relative force accuracy = 1.2123885e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015589074 -13.161941 3140086.3 3140086.3 3140086.3 -0.021033938 0.033596574 0.063372141 -13.161941 3140086.3 3140086.3 3140086.3 -0.021033938 0.033596574 0.063372141 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64488 ave 64488 max 64488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64488 Ave neighs/atom = 3224.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8392166e-07 -7.8372602e-07 -7.8372602e-07) to (5.1828592 5.1815657 5.1815657) with tilt (-5.5767885e-15 4.4117235e-15 5.7234034e-15) triclinic box = (-7.8392166e-07 -7.8392166e-07 -7.8372602e-07) to (5.1828592 5.1828592 5.1815657) with tilt (-5.5767885e-15 4.4117235e-15 5.7234034e-15) triclinic box = (-7.8392166e-07 -7.8392166e-07 -7.8392166e-07) to (5.1828592 5.1828592 5.1828592) with tilt (-5.5767885e-15 4.4117235e-15 5.7234034e-15) triclinic box = (-7.8392166e-07 -7.8392166e-07 -7.8392166e-07) to (5.1828592 5.1828592 5.1828592) with tilt (-5.5781806e-15 4.4117235e-15 5.7234034e-15) triclinic box = (-7.8392166e-07 -7.8392166e-07 -7.8392166e-07) to (5.1828592 5.1828592 5.1828592) with tilt (-5.5781806e-15 4.4128248e-15 5.7234034e-15) triclinic box = (-7.8392166e-07 -7.8392166e-07 -7.8392166e-07) to (5.1828592 5.1828592 5.1828592) with tilt (-5.5781806e-15 4.4128248e-15 5.7248321e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18415575 estimated absolute RMS force accuracy = 1.7455875e-05 estimated relative force accuracy = 1.2122434e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015459493 -13.160663 3134350.9 3134350.9 3134350.8 0.014714129 0.0041266213 0.0044994567 -13.160663 3134350.9 3134350.9 3134350.8 0.014714129 0.0041266213 0.0044994567 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64392 ave 64392 max 64392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64392 Ave neighs/atom = 3219.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.841173e-07 -7.8392166e-07 -7.8392166e-07) to (5.1841526 5.1828592 5.1828592) with tilt (-5.5781806e-15 4.4128248e-15 5.7248321e-15) triclinic box = (-7.841173e-07 -7.841173e-07 -7.8392166e-07) to (5.1841526 5.1841526 5.1828592) with tilt (-5.5781806e-15 4.4128248e-15 5.7248321e-15) triclinic box = (-7.841173e-07 -7.841173e-07 -7.841173e-07) to (5.1841526 5.1841526 5.1841526) with tilt (-5.5781806e-15 4.4128248e-15 5.7248321e-15) triclinic box = (-7.841173e-07 -7.841173e-07 -7.841173e-07) to (5.1841526 5.1841526 5.1841526) with tilt (-5.5795728e-15 4.4128248e-15 5.7248321e-15) triclinic box = (-7.841173e-07 -7.841173e-07 -7.841173e-07) to (5.1841526 5.1841526 5.1841526) with tilt (-5.5795728e-15 4.4139261e-15 5.7248321e-15) triclinic box = (-7.841173e-07 -7.841173e-07 -7.841173e-07) to (5.1841526 5.1841526 5.1841526) with tilt (-5.5795728e-15 4.4139261e-15 5.7262608e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18415321 estimated absolute RMS force accuracy = 1.7453788e-05 estimated relative force accuracy = 1.2120985e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015283979 -13.159397 3128625.8 3128625.8 3128625.8 -0.0069096564 -0.031408393 -0.0099885007 -13.159397 3128625.8 3128625.8 3128625.8 -0.0069096564 -0.031408393 -0.0099885007 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64200 ave 64200 max 64200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64200 Ave neighs/atom = 3210 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8431294e-07 -7.841173e-07 -7.841173e-07) to (5.1854461 5.1841526 5.1841526) with tilt (-5.5795728e-15 4.4139261e-15 5.7262608e-15) triclinic box = (-7.8431294e-07 -7.8431293e-07 -7.841173e-07) to (5.1854461 5.1854461 5.1841526) with tilt (-5.5795728e-15 4.4139261e-15 5.7262608e-15) triclinic box = (-7.8431294e-07 -7.8431293e-07 -7.8431294e-07) to (5.1854461 5.1854461 5.1854461) with tilt (-5.5795728e-15 4.4139261e-15 5.7262608e-15) triclinic box = (-7.8431294e-07 -7.8431293e-07 -7.8431294e-07) to (5.1854461 5.1854461 5.1854461) with tilt (-5.5809649e-15 4.4139261e-15 5.7262608e-15) triclinic box = (-7.8431294e-07 -7.8431293e-07 -7.8431294e-07) to (5.1854461 5.1854461 5.1854461) with tilt (-5.5809649e-15 4.4150274e-15 5.7262608e-15) triclinic box = (-7.8431294e-07 -7.8431293e-07 -7.8431294e-07) to (5.1854461 5.1854461 5.1854461) with tilt (-5.5809649e-15 4.4150274e-15 5.7276895e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18415067 estimated absolute RMS force accuracy = 1.7451703e-05 estimated relative force accuracy = 1.2119537e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015135412 -13.158085 3122925.2 3122925.3 3122925.3 -0.028489145 -0.031414007 -0.034083686 -13.158085 3122925.2 3122925.3 3122925.3 -0.028489145 -0.031414007 -0.034083686 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64080 ave 64080 max 64080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64080 Ave neighs/atom = 3204 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8450858e-07 -7.8431293e-07 -7.8431294e-07) to (5.1867395 5.1854461 5.1854461) with tilt (-5.5809649e-15 4.4150274e-15 5.7276895e-15) triclinic box = (-7.8450858e-07 -7.8450857e-07 -7.8431294e-07) to (5.1867395 5.1867395 5.1854461) with tilt (-5.5809649e-15 4.4150274e-15 5.7276895e-15) triclinic box = (-7.8450858e-07 -7.8450857e-07 -7.8450858e-07) to (5.1867395 5.1867395 5.1867395) with tilt (-5.5809649e-15 4.4150274e-15 5.7276895e-15) triclinic box = (-7.8450858e-07 -7.8450857e-07 -7.8450858e-07) to (5.1867395 5.1867395 5.1867395) with tilt (-5.582357e-15 4.4150274e-15 5.7276895e-15) triclinic box = (-7.8450858e-07 -7.8450857e-07 -7.8450858e-07) to (5.1867395 5.1867395 5.1867395) with tilt (-5.582357e-15 4.4161286e-15 5.7276895e-15) triclinic box = (-7.8450858e-07 -7.8450857e-07 -7.8450858e-07) to (5.1867395 5.1867395 5.1867395) with tilt (-5.582357e-15 4.4161286e-15 5.7291183e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18414813 estimated absolute RMS force accuracy = 1.744962e-05 estimated relative force accuracy = 1.211809e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0014997825 -13.156807 3117222.4 3117222.4 3117222.4 0.0078098081 0.012546352 -0.00064568514 -13.156807 3117222.4 3117222.4 3117222.4 0.0078098081 0.012546352 -0.00064568514 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63552 ave 63552 max 63552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63552 Ave neighs/atom = 3177.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8470421e-07 -7.8450857e-07 -7.8450858e-07) to (5.188033 5.1867395 5.1867395) with tilt (-5.582357e-15 4.4161286e-15 5.7291183e-15) triclinic box = (-7.8470421e-07 -7.8470421e-07 -7.8450858e-07) to (5.188033 5.188033 5.1867395) with tilt (-5.582357e-15 4.4161286e-15 5.7291183e-15) triclinic box = (-7.8470421e-07 -7.8470421e-07 -7.8470421e-07) to (5.188033 5.188033 5.188033) with tilt (-5.582357e-15 4.4161286e-15 5.7291183e-15) triclinic box = (-7.8470421e-07 -7.8470421e-07 -7.8470421e-07) to (5.188033 5.188033 5.188033) with tilt (-5.5837491e-15 4.4161286e-15 5.7291183e-15) triclinic box = (-7.8470421e-07 -7.8470421e-07 -7.8470421e-07) to (5.188033 5.188033 5.188033) with tilt (-5.5837491e-15 4.4172299e-15 5.7291183e-15) triclinic box = (-7.8470421e-07 -7.8470421e-07 -7.8470421e-07) to (5.188033 5.188033 5.188033) with tilt (-5.5837491e-15 4.4172299e-15 5.730547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1841456 estimated absolute RMS force accuracy = 1.7447538e-05 estimated relative force accuracy = 1.2116645e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.001483097 -13.155527 3111532.6 3111532.6 3111532.6 0.0021044354 0.022365734 0.058990055 -13.155527 3111532.6 3111532.6 3111532.6 0.0021044354 0.022365734 0.058990055 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63504 ave 63504 max 63504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63504 Ave neighs/atom = 3175.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8489985e-07 -7.8470421e-07 -7.8470421e-07) to (5.1893264 5.188033 5.188033) with tilt (-5.5837491e-15 4.4172299e-15 5.730547e-15) triclinic box = (-7.8489985e-07 -7.8489985e-07 -7.8470421e-07) to (5.1893264 5.1893264 5.188033) with tilt (-5.5837491e-15 4.4172299e-15 5.730547e-15) triclinic box = (-7.8489985e-07 -7.8489985e-07 -7.8489985e-07) to (5.1893264 5.1893264 5.1893264) with tilt (-5.5837491e-15 4.4172299e-15 5.730547e-15) triclinic box = (-7.8489985e-07 -7.8489985e-07 -7.8489985e-07) to (5.1893264 5.1893264 5.1893264) with tilt (-5.5851412e-15 4.4172299e-15 5.730547e-15) triclinic box = (-7.8489985e-07 -7.8489985e-07 -7.8489985e-07) to (5.1893264 5.1893264 5.1893264) with tilt (-5.5851412e-15 4.4183312e-15 5.730547e-15) triclinic box = (-7.8489985e-07 -7.8489985e-07 -7.8489985e-07) to (5.1893264 5.1893264 5.1893264) with tilt (-5.5851412e-15 4.4183312e-15 5.7319757e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18414306 estimated absolute RMS force accuracy = 1.7445459e-05 estimated relative force accuracy = 1.2115201e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015008977 -13.154224 3105857.3 3105857.3 3105857.3 0.0097993981 0.0024207401 0.011129582 -13.154224 3105857.3 3105857.3 3105857.3 0.0097993981 0.0024207401 0.011129582 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63504 ave 63504 max 63504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63504 Ave neighs/atom = 3175.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8509549e-07 -7.8489985e-07 -7.8489985e-07) to (5.1906199 5.1893264 5.1893264) with tilt (-5.5851412e-15 4.4183312e-15 5.7319757e-15) triclinic box = (-7.8509549e-07 -7.8509549e-07 -7.8489985e-07) to (5.1906199 5.1906199 5.1893264) with tilt (-5.5851412e-15 4.4183312e-15 5.7319757e-15) triclinic box = (-7.8509549e-07 -7.8509549e-07 -7.8509549e-07) to (5.1906199 5.1906199 5.1906199) with tilt (-5.5851412e-15 4.4183312e-15 5.7319757e-15) triclinic box = (-7.8509549e-07 -7.8509549e-07 -7.8509549e-07) to (5.1906199 5.1906199 5.1906199) with tilt (-5.5865333e-15 4.4183312e-15 5.7319757e-15) triclinic box = (-7.8509549e-07 -7.8509549e-07 -7.8509549e-07) to (5.1906199 5.1906199 5.1906199) with tilt (-5.5865333e-15 4.4194325e-15 5.7319757e-15) triclinic box = (-7.8509549e-07 -7.8509549e-07 -7.8509549e-07) to (5.1906199 5.1906199 5.1906199) with tilt (-5.5865333e-15 4.4194325e-15 5.7334044e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18414052 estimated absolute RMS force accuracy = 1.7443381e-05 estimated relative force accuracy = 1.2113758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015192587 -13.152924 3100194.6 3100194.6 3100194.6 0.00020282082 0.0074514909 -0.0127473 -13.152924 3100194.6 3100194.6 3100194.6 0.00020282082 0.0074514909 -0.0127473 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 3165.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8529113e-07 -7.8509549e-07 -7.8509549e-07) to (5.1919133 5.1906199 5.1906199) with tilt (-5.5865333e-15 4.4194325e-15 5.7334044e-15) triclinic box = (-7.8529113e-07 -7.8529112e-07 -7.8509549e-07) to (5.1919133 5.1919133 5.1906199) with tilt (-5.5865333e-15 4.4194325e-15 5.7334044e-15) triclinic box = (-7.8529113e-07 -7.8529112e-07 -7.8529113e-07) to (5.1919133 5.1919133 5.1919133) with tilt (-5.5865333e-15 4.4194325e-15 5.7334044e-15) triclinic box = (-7.8529113e-07 -7.8529112e-07 -7.8529113e-07) to (5.1919133 5.1919133 5.1919133) with tilt (-5.5879254e-15 4.4194325e-15 5.7334044e-15) triclinic box = (-7.8529113e-07 -7.8529112e-07 -7.8529113e-07) to (5.1919133 5.1919133 5.1919133) with tilt (-5.5879254e-15 4.4205337e-15 5.7334044e-15) triclinic box = (-7.8529113e-07 -7.8529112e-07 -7.8529113e-07) to (5.1919133 5.1919133 5.1919133) with tilt (-5.5879254e-15 4.4205337e-15 5.7348331e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18413798 estimated absolute RMS force accuracy = 1.7441305e-05 estimated relative force accuracy = 1.2112316e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015459153 -13.151626 3094540.3 3094540.3 3094540.3 -0.016683472 0.070890948 0.00041683027 -13.151626 3094540.3 3094540.3 3094540.3 -0.016683472 0.070890948 0.00041683027 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 475.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 3165.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8548677e-07 -7.8529112e-07 -7.8529113e-07) to (5.1932068 5.1919133 5.1919133) with tilt (-5.5879254e-15 4.4205337e-15 5.7348331e-15) triclinic box = (-7.8548677e-07 -7.8548676e-07 -7.8529113e-07) to (5.1932068 5.1932068 5.1919133) with tilt (-5.5879254e-15 4.4205337e-15 5.7348331e-15) triclinic box = (-7.8548677e-07 -7.8548676e-07 -7.8548677e-07) to (5.1932068 5.1932068 5.1932068) with tilt (-5.5879254e-15 4.4205337e-15 5.7348331e-15) triclinic box = (-7.8548677e-07 -7.8548676e-07 -7.8548677e-07) to (5.1932068 5.1932068 5.1932068) with tilt (-5.5893175e-15 4.4205337e-15 5.7348331e-15) triclinic box = (-7.8548677e-07 -7.8548676e-07 -7.8548677e-07) to (5.1932068 5.1932068 5.1932068) with tilt (-5.5893175e-15 4.421635e-15 5.7348331e-15) triclinic box = (-7.8548677e-07 -7.8548676e-07 -7.8548677e-07) to (5.1932068 5.1932068 5.1932068) with tilt (-5.5893175e-15 4.421635e-15 5.7362618e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18413545 estimated absolute RMS force accuracy = 1.7439231e-05 estimated relative force accuracy = 1.2110875e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015750654 -13.15034 3088895.4 3088895.5 3088895.5 0.0053232905 -0.017857822 -0.056799537 -13.15034 3088895.4 3088895.5 3088895.5 0.0053232905 -0.017857822 -0.056799537 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 3165.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.856824e-07 -7.8548676e-07 -7.8548677e-07) to (5.1945002 5.1932068 5.1932068) with tilt (-5.5893175e-15 4.421635e-15 5.7362618e-15) triclinic box = (-7.856824e-07 -7.856824e-07 -7.8548677e-07) to (5.1945002 5.1945002 5.1932068) with tilt (-5.5893175e-15 4.421635e-15 5.7362618e-15) triclinic box = (-7.856824e-07 -7.856824e-07 -7.856824e-07) to (5.1945002 5.1945002 5.1945002) with tilt (-5.5893175e-15 4.421635e-15 5.7362618e-15) triclinic box = (-7.856824e-07 -7.856824e-07 -7.856824e-07) to (5.1945002 5.1945002 5.1945002) with tilt (-5.5907096e-15 4.421635e-15 5.7362618e-15) triclinic box = (-7.856824e-07 -7.856824e-07 -7.856824e-07) to (5.1945002 5.1945002 5.1945002) with tilt (-5.5907096e-15 4.4227363e-15 5.7362618e-15) triclinic box = (-7.856824e-07 -7.856824e-07 -7.856824e-07) to (5.1945002 5.1945002 5.1945002) with tilt (-5.5907096e-15 4.4227363e-15 5.7376905e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18413291 estimated absolute RMS force accuracy = 1.7437158e-05 estimated relative force accuracy = 1.2109436e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0015894111 -13.149027 3083263.8 3083263.9 3083263.8 -0.020684394 -0.010816053 0.059070533 -13.149027 3083263.8 3083263.9 3083263.8 -0.020684394 -0.010816053 0.059070533 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 3165.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8587804e-07 -7.856824e-07 -7.856824e-07) to (5.1957937 5.1945002 5.1945002) with tilt (-5.5907096e-15 4.4227363e-15 5.7376905e-15) triclinic box = (-7.8587804e-07 -7.8587804e-07 -7.856824e-07) to (5.1957937 5.1957937 5.1945002) with tilt (-5.5907096e-15 4.4227363e-15 5.7376905e-15) triclinic box = (-7.8587804e-07 -7.8587804e-07 -7.8587804e-07) to (5.1957937 5.1957937 5.1957937) with tilt (-5.5907096e-15 4.4227363e-15 5.7376905e-15) triclinic box = (-7.8587804e-07 -7.8587804e-07 -7.8587804e-07) to (5.1957937 5.1957937 5.1957937) with tilt (-5.5921017e-15 4.4227363e-15 5.7376905e-15) triclinic box = (-7.8587804e-07 -7.8587804e-07 -7.8587804e-07) to (5.1957937 5.1957937 5.1957937) with tilt (-5.5921017e-15 4.4238376e-15 5.7376905e-15) triclinic box = (-7.8587804e-07 -7.8587804e-07 -7.8587804e-07) to (5.1957937 5.1957937 5.1957937) with tilt (-5.5921017e-15 4.4238376e-15 5.7391192e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18413038 estimated absolute RMS force accuracy = 1.7435088e-05 estimated relative force accuracy = 1.2107998e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016127012 -13.147727 3077643.2 3077643.2 3077643.1 -0.01152829 -0.0049098312 -0.011163964 -13.147727 3077643.2 3077643.2 3077643.1 -0.01152829 -0.0049098312 -0.011163964 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63216 ave 63216 max 63216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63216 Ave neighs/atom = 3160.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8607368e-07 -7.8587804e-07 -7.8587804e-07) to (5.1970871 5.1957937 5.1957937) with tilt (-5.5921017e-15 4.4238376e-15 5.7391192e-15) triclinic box = (-7.8607368e-07 -7.8607368e-07 -7.8587804e-07) to (5.1970871 5.1970871 5.1957937) with tilt (-5.5921017e-15 4.4238376e-15 5.7391192e-15) triclinic box = (-7.8607368e-07 -7.8607368e-07 -7.8607368e-07) to (5.1970871 5.1970871 5.1970871) with tilt (-5.5921017e-15 4.4238376e-15 5.7391192e-15) triclinic box = (-7.8607368e-07 -7.8607368e-07 -7.8607368e-07) to (5.1970871 5.1970871 5.1970871) with tilt (-5.5934938e-15 4.4238376e-15 5.7391192e-15) triclinic box = (-7.8607368e-07 -7.8607368e-07 -7.8607368e-07) to (5.1970871 5.1970871 5.1970871) with tilt (-5.5934938e-15 4.4249389e-15 5.7391192e-15) triclinic box = (-7.8607368e-07 -7.8607368e-07 -7.8607368e-07) to (5.1970871 5.1970871 5.1970871) with tilt (-5.5934938e-15 4.4249389e-15 5.7405479e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412784 estimated absolute RMS force accuracy = 1.7433019e-05 estimated relative force accuracy = 1.2106562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016386305 -13.146422 3072032 3072032 3072032 -0.032264523 -0.0098291093 0.0064634851 -13.146422 3072032 3072032 3072032 -0.032264523 -0.0098291093 0.0064634851 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63216 ave 63216 max 63216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63216 Ave neighs/atom = 3160.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8626932e-07 -7.8607368e-07 -7.8607368e-07) to (5.1983806 5.1970871 5.1970871) with tilt (-5.5934938e-15 4.4249389e-15 5.7405479e-15) triclinic box = (-7.8626932e-07 -7.8626931e-07 -7.8607368e-07) to (5.1983806 5.1983806 5.1970871) with tilt (-5.5934938e-15 4.4249389e-15 5.7405479e-15) triclinic box = (-7.8626932e-07 -7.8626931e-07 -7.8626932e-07) to (5.1983806 5.1983806 5.1983806) with tilt (-5.5934938e-15 4.4249389e-15 5.7405479e-15) triclinic box = (-7.8626932e-07 -7.8626931e-07 -7.8626932e-07) to (5.1983806 5.1983806 5.1983806) with tilt (-5.5948859e-15 4.4249389e-15 5.7405479e-15) triclinic box = (-7.8626932e-07 -7.8626931e-07 -7.8626932e-07) to (5.1983806 5.1983806 5.1983806) with tilt (-5.5948859e-15 4.4260401e-15 5.7405479e-15) triclinic box = (-7.8626932e-07 -7.8626931e-07 -7.8626932e-07) to (5.1983806 5.1983806 5.1983806) with tilt (-5.5948859e-15 4.4260401e-15 5.7419766e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412531 estimated absolute RMS force accuracy = 1.7430952e-05 estimated relative force accuracy = 1.2105126e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016551478 -13.145115 3066432.5 3066432.5 3066432.6 0.049032778 0.04190194 0.020239495 -13.145115 3066432.5 3066432.5 3066432.6 0.049032778 0.04190194 0.020239495 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63216 ave 63216 max 63216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63216 Ave neighs/atom = 3160.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8646496e-07 -7.8626931e-07 -7.8626932e-07) to (5.199674 5.1983806 5.1983806) with tilt (-5.5948859e-15 4.4260401e-15 5.7419766e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8626932e-07) to (5.199674 5.199674 5.1983806) with tilt (-5.5948859e-15 4.4260401e-15 5.7419766e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5948859e-15 4.4260401e-15 5.7419766e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4260401e-15 5.7419766e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4271414e-15 5.7419766e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4271414e-15 5.7434053e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412277 estimated absolute RMS force accuracy = 1.7428887e-05 estimated relative force accuracy = 1.2103692e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 512 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0.0016708954 -13.143796 3060851.5 3060851.5 3060851.5 -0.022517637 -0.015382557 -0.02696487 -13.143796 3060851.5 3060851.5 3060851.5 -0.022517637 -0.015382557 -0.02696487 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3060851.4616813412867 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4271414e-15 5.7434053e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4271414e-15 5.7434053e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4271414e-15 5.7434053e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4271414e-15 5.7434053e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4271414e-15 5.7434053e-15) triclinic box = (-7.8646496e-07 -7.8646495e-07 -7.8646496e-07) to (5.199674 5.199674 5.199674) with tilt (-5.5962781e-15 4.4271414e-15 5.7434053e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412277 estimated absolute RMS force accuracy = 1.7428887e-05 estimated relative force accuracy = 1.2103692e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 512 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 512 0 -13.143796 3060851.5 3060851.5 3060851.5 -0.02251753 -0.015382447 -0.026964764 -13.143796 3060851.5 3060851.5 3060851.5 -0.02251753 -0.015382447 -0.026964764 514 0 -13.143796 3060851.4 3060851.4 3060851.5 -0.0259077 -0.035803584 -0.039979339 -13.143796 3060851.4 3060851.4 3060851.5 -0.0259077 -0.035803584 -0.039979339 Loop time of 0.0873276 on 1 procs for 2 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.1437963219438 -13.14379634226 -13.14379634226 Force two-norm initial, final = 465.18004 465.18004 Force max component initial, final = 268.57182 268.57182 Final line search alpha, max atom move = 7.1018196e-13 1.9073486e-10 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076271 | 0.076271 | 0.076271 | 0.0 | 87.34 Bond | 1.1927e-05 | 1.1927e-05 | 1.1927e-05 | 0.0 | 0.01 Kspace | 0.00019095 | 0.00019095 | 0.00019095 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004608 | 0.004608 | 0.004608 | 0.0 | 5.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.026e-06 | 7.026e-06 | 7.026e-06 | 0.0 | 0.01 Other | | 0.006239 | | | 7.14 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412277 estimated absolute RMS force accuracy = 1.7428887e-05 estimated relative force accuracy = 1.2103692e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 514 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 514 0.0016709548 -13.143796 3060851.4 3060851.4 3060851.4 -0.025907155 -0.035803148 -0.039977967 -13.143796 3060851.4 3060851.4 3060851.4 -0.025907155 -0.035803148 -0.039977967 533 0.0016452578 -13.143794 3060851.9 3060851.9 3060851.9 -0.0095884665 0.04974656 0.0078526901 -13.143794 3060851.9 3060851.9 3060851.9 -0.0095884665 0.04974656 0.0078526901 Loop time of 0.0419524 on 1 procs for 19 steps with 20 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.1437963422606 -13.1437955889989 -13.1437944664711 Force two-norm initial, final = 0.010532199 0.0099568486 Force max component initial, final = 0.0016709548 0.0016452578 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039232 | 0.039232 | 0.039232 | 0.0 | 93.51 Bond | 5.069e-06 | 5.069e-06 | 5.069e-06 | 0.0 | 0.01 Kspace | 9.9696e-05 | 9.9696e-05 | 9.9696e-05 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024072 | 0.0024072 | 0.0024072 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002089 | | | 0.50 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (-7.8351943e-07 -7.8745671e-07 -7.8745672e-07) to (5.1736757 5.199674 5.199674) with tilt (-5.6108694e-15 4.4171733e-15 5.7259326e-15) triclinic box = (-7.8351943e-07 -7.8351943e-07 -7.8745672e-07) to (5.1736757 5.1736757 5.199674) with tilt (-5.6108694e-15 4.4171733e-15 5.7259326e-15) triclinic box = (-7.8351943e-07 -7.8351943e-07 -7.8351943e-07) to (5.1736757 5.1736757 5.1736757) with tilt (-5.6108694e-15 4.4171733e-15 5.7259326e-15) triclinic box = (-7.8351943e-07 -7.8351943e-07 -7.8351943e-07) to (5.1736757 5.1736757 5.1736757) with tilt (-5.5828151e-15 4.4171733e-15 5.7259326e-15) triclinic box = (-7.8351943e-07 -7.8351943e-07 -7.8351943e-07) to (5.1736757 5.1736757 5.1736757) with tilt (-5.5828151e-15 4.3950874e-15 5.7259326e-15) triclinic box = (-7.8351943e-07 -7.8351943e-07 -7.8351943e-07) to (5.1736757 5.1736757 5.1736757) with tilt (-5.5828151e-15 4.3950874e-15 5.6973029e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417381 estimated absolute RMS force accuracy = 1.7470745e-05 estimated relative force accuracy = 1.2132761e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0019418312 -13.169699 3175316.9 3175316.9 3175317 0.00027762134 0.016196778 -0.018950258 -13.169699 3175316.9 3175316.9 3175317 0.00027762134 0.016196778 -0.018950258 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64728 ave 64728 max 64728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64728 Ave neighs/atom = 3236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.837163e-07 -7.8351943e-07 -7.8351943e-07) to (5.1749756 5.1736757 5.1736757) with tilt (-5.5828151e-15 4.3950874e-15 5.6973029e-15) triclinic box = (-7.837163e-07 -7.8371629e-07 -7.8351943e-07) to (5.1749756 5.1749756 5.1736757) with tilt (-5.5828151e-15 4.3950874e-15 5.6973029e-15) triclinic box = (-7.837163e-07 -7.8371629e-07 -7.837163e-07) to (5.1749756 5.1749756 5.1749756) with tilt (-5.5828151e-15 4.3950874e-15 5.6973029e-15) triclinic box = (-7.837163e-07 -7.8371629e-07 -7.837163e-07) to (5.1749756 5.1749756 5.1749756) with tilt (-5.5842178e-15 4.3950874e-15 5.6973029e-15) triclinic box = (-7.837163e-07 -7.8371629e-07 -7.837163e-07) to (5.1749756 5.1749756 5.1749756) with tilt (-5.5842178e-15 4.3961917e-15 5.6973029e-15) triclinic box = (-7.837163e-07 -7.8371629e-07 -7.837163e-07) to (5.1749756 5.1749756 5.1749756) with tilt (-5.5842178e-15 4.3961917e-15 5.6987344e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18417125 estimated absolute RMS force accuracy = 1.7468635e-05 estimated relative force accuracy = 1.2131295e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.001927078 -13.168438 3169482.1 3169482.1 3169482 -0.014269936 0.04556743 0.0090373069 -13.168438 3169482.1 3169482.1 3169482 -0.014269936 0.04556743 0.0090373069 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8391316e-07 -7.8371629e-07 -7.837163e-07) to (5.1762755 5.1749756 5.1749756) with tilt (-5.5842178e-15 4.3961917e-15 5.6987344e-15) triclinic box = (-7.8391316e-07 -7.8391316e-07 -7.837163e-07) to (5.1762755 5.1762755 5.1749756) with tilt (-5.5842178e-15 4.3961917e-15 5.6987344e-15) triclinic box = (-7.8391316e-07 -7.8391316e-07 -7.8391316e-07) to (5.1762755 5.1762755 5.1762755) with tilt (-5.5842178e-15 4.3961917e-15 5.6987344e-15) triclinic box = (-7.8391316e-07 -7.8391316e-07 -7.8391316e-07) to (5.1762755 5.1762755 5.1762755) with tilt (-5.5856205e-15 4.3961917e-15 5.6987344e-15) triclinic box = (-7.8391316e-07 -7.8391316e-07 -7.8391316e-07) to (5.1762755 5.1762755 5.1762755) with tilt (-5.5856205e-15 4.397296e-15 5.6987344e-15) triclinic box = (-7.8391316e-07 -7.8391316e-07 -7.8391316e-07) to (5.1762755 5.1762755 5.1762755) with tilt (-5.5856205e-15 4.397296e-15 5.7001659e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1841687 estimated absolute RMS force accuracy = 1.7466526e-05 estimated relative force accuracy = 1.2129831e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0019122311 -13.167155 3163660.9 3163660.9 3163660.9 0.01516415 0.0023597961 -0.026415493 -13.167155 3163660.9 3163660.9 3163660.9 0.01516415 0.0023597961 -0.026415493 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8411002e-07 -7.8391316e-07 -7.8391316e-07) to (5.1775754 5.1762755 5.1762755) with tilt (-5.5856205e-15 4.397296e-15 5.7001659e-15) triclinic box = (-7.8411002e-07 -7.8411002e-07 -7.8391316e-07) to (5.1775754 5.1775754 5.1762755) with tilt (-5.5856205e-15 4.397296e-15 5.7001659e-15) triclinic box = (-7.8411002e-07 -7.8411002e-07 -7.8411002e-07) to (5.1775754 5.1775754 5.1775754) with tilt (-5.5856205e-15 4.397296e-15 5.7001659e-15) triclinic box = (-7.8411002e-07 -7.8411002e-07 -7.8411002e-07) to (5.1775754 5.1775754 5.1775754) with tilt (-5.5870232e-15 4.397296e-15 5.7001659e-15) triclinic box = (-7.8411002e-07 -7.8411002e-07 -7.8411002e-07) to (5.1775754 5.1775754 5.1775754) with tilt (-5.5870232e-15 4.3984003e-15 5.7001659e-15) triclinic box = (-7.8411002e-07 -7.8411002e-07 -7.8411002e-07) to (5.1775754 5.1775754 5.1775754) with tilt (-5.5870232e-15 4.3984003e-15 5.7015974e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18416614 estimated absolute RMS force accuracy = 1.7464419e-05 estimated relative force accuracy = 1.2128368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0018962423 -13.165875 3157851.2 3157851.3 3157851.3 -0.0098006569 0.012613075 0.013765806 -13.165875 3157851.2 3157851.3 3157851.3 -0.0098006569 0.012613075 0.013765806 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8430689e-07 -7.8411002e-07 -7.8411002e-07) to (5.1788753 5.1775754 5.1775754) with tilt (-5.5870232e-15 4.3984003e-15 5.7015974e-15) triclinic box = (-7.8430689e-07 -7.8430688e-07 -7.8411002e-07) to (5.1788753 5.1788753 5.1775754) with tilt (-5.5870232e-15 4.3984003e-15 5.7015974e-15) triclinic box = (-7.8430689e-07 -7.8430688e-07 -7.8430689e-07) to (5.1788753 5.1788753 5.1788753) with tilt (-5.5870232e-15 4.3984003e-15 5.7015974e-15) triclinic box = (-7.8430689e-07 -7.8430688e-07 -7.8430689e-07) to (5.1788753 5.1788753 5.1788753) with tilt (-5.5884259e-15 4.3984003e-15 5.7015974e-15) triclinic box = (-7.8430689e-07 -7.8430688e-07 -7.8430689e-07) to (5.1788753 5.1788753 5.1788753) with tilt (-5.5884259e-15 4.3995046e-15 5.7015974e-15) triclinic box = (-7.8430689e-07 -7.8430688e-07 -7.8430689e-07) to (5.1788753 5.1788753 5.1788753) with tilt (-5.5884259e-15 4.3995046e-15 5.7030288e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18416358 estimated absolute RMS force accuracy = 1.7462314e-05 estimated relative force accuracy = 1.2126906e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0018833557 -13.164606 3152050.9 3152050.9 3152050.9 -0.054041046 -0.012491358 -0.079496336 -13.164606 3152050.9 3152050.9 3152050.9 -0.054041046 -0.012491358 -0.079496336 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8450375e-07 -7.8430688e-07 -7.8430689e-07) to (5.1801753 5.1788753 5.1788753) with tilt (-5.5884259e-15 4.3995046e-15 5.7030288e-15) triclinic box = (-7.8450375e-07 -7.8450375e-07 -7.8430689e-07) to (5.1801753 5.1801753 5.1788753) with tilt (-5.5884259e-15 4.3995046e-15 5.7030288e-15) triclinic box = (-7.8450375e-07 -7.8450375e-07 -7.8450375e-07) to (5.1801753 5.1801753 5.1801753) with tilt (-5.5884259e-15 4.3995046e-15 5.7030288e-15) triclinic box = (-7.8450375e-07 -7.8450375e-07 -7.8450375e-07) to (5.1801753 5.1801753 5.1801753) with tilt (-5.5898287e-15 4.3995046e-15 5.7030288e-15) triclinic box = (-7.8450375e-07 -7.8450375e-07 -7.8450375e-07) to (5.1801753 5.1801753 5.1801753) with tilt (-5.5898287e-15 4.4006089e-15 5.7030288e-15) triclinic box = (-7.8450375e-07 -7.8450375e-07 -7.8450375e-07) to (5.1801753 5.1801753 5.1801753) with tilt (-5.5898287e-15 4.4006089e-15 5.7044603e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18416103 estimated absolute RMS force accuracy = 1.7460211e-05 estimated relative force accuracy = 1.2125446e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0018667294 -13.163317 3146266.2 3146266.2 3146266.2 0.030615277 0.063530417 0.056544817 -13.163317 3146266.2 3146266.2 3146266.2 0.030615277 0.063530417 0.056544817 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64632 ave 64632 max 64632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64632 Ave neighs/atom = 3231.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8470062e-07 -7.8450375e-07 -7.8450375e-07) to (5.1814752 5.1801753 5.1801753) with tilt (-5.5898287e-15 4.4006089e-15 5.7044603e-15) triclinic box = (-7.8470062e-07 -7.8470061e-07 -7.8450375e-07) to (5.1814752 5.1814752 5.1801753) with tilt (-5.5898287e-15 4.4006089e-15 5.7044603e-15) triclinic box = (-7.8470062e-07 -7.8470061e-07 -7.8470062e-07) to (5.1814752 5.1814752 5.1814752) with tilt (-5.5898287e-15 4.4006089e-15 5.7044603e-15) triclinic box = (-7.8470062e-07 -7.8470061e-07 -7.8470062e-07) to (5.1814752 5.1814752 5.1814752) with tilt (-5.5912314e-15 4.4006089e-15 5.7044603e-15) triclinic box = (-7.8470062e-07 -7.8470061e-07 -7.8470062e-07) to (5.1814752 5.1814752 5.1814752) with tilt (-5.5912314e-15 4.4017132e-15 5.7044603e-15) triclinic box = (-7.8470062e-07 -7.8470061e-07 -7.8470062e-07) to (5.1814752 5.1814752 5.1814752) with tilt (-5.5912314e-15 4.4017132e-15 5.7058918e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18415847 estimated absolute RMS force accuracy = 1.745811e-05 estimated relative force accuracy = 1.2123986e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0018511114 -13.162033 3140488 3140487.9 3140487.9 0.014869599 0.046666769 -0.024172016 -13.162033 3140488 3140487.9 3140487.9 0.014869599 0.046666769 -0.024172016 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64488 ave 64488 max 64488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64488 Ave neighs/atom = 3224.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8489748e-07 -7.8470061e-07 -7.8470062e-07) to (5.1827751 5.1814752 5.1814752) with tilt (-5.5912314e-15 4.4017132e-15 5.7058918e-15) triclinic box = (-7.8489748e-07 -7.8489748e-07 -7.8470062e-07) to (5.1827751 5.1827751 5.1814752) with tilt (-5.5912314e-15 4.4017132e-15 5.7058918e-15) triclinic box = (-7.8489748e-07 -7.8489748e-07 -7.8489748e-07) to (5.1827751 5.1827751 5.1827751) with tilt (-5.5912314e-15 4.4017132e-15 5.7058918e-15) triclinic box = (-7.8489748e-07 -7.8489748e-07 -7.8489748e-07) to (5.1827751 5.1827751 5.1827751) with tilt (-5.5926341e-15 4.4017132e-15 5.7058918e-15) triclinic box = (-7.8489748e-07 -7.8489748e-07 -7.8489748e-07) to (5.1827751 5.1827751 5.1827751) with tilt (-5.5926341e-15 4.4028175e-15 5.7058918e-15) triclinic box = (-7.8489748e-07 -7.8489748e-07 -7.8489748e-07) to (5.1827751 5.1827751 5.1827751) with tilt (-5.5926341e-15 4.4028175e-15 5.7073233e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18415592 estimated absolute RMS force accuracy = 1.7456011e-05 estimated relative force accuracy = 1.2122529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0018386027 -13.160746 3134723.7 3134723.8 3134723.8 0.0019031484 -0.0059624453 -0.024582869 -13.160746 3134723.7 3134723.8 3134723.8 0.0019031484 -0.0059624453 -0.024582869 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64392 ave 64392 max 64392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64392 Ave neighs/atom = 3219.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8509435e-07 -7.8489748e-07 -7.8489748e-07) to (5.184075 5.1827751 5.1827751) with tilt (-5.5926341e-15 4.4028175e-15 5.7073233e-15) triclinic box = (-7.8509435e-07 -7.8509434e-07 -7.8489748e-07) to (5.184075 5.184075 5.1827751) with tilt (-5.5926341e-15 4.4028175e-15 5.7073233e-15) triclinic box = (-7.8509435e-07 -7.8509434e-07 -7.8509435e-07) to (5.184075 5.184075 5.184075) with tilt (-5.5926341e-15 4.4028175e-15 5.7073233e-15) triclinic box = (-7.8509435e-07 -7.8509434e-07 -7.8509435e-07) to (5.184075 5.184075 5.184075) with tilt (-5.5940368e-15 4.4028175e-15 5.7073233e-15) triclinic box = (-7.8509435e-07 -7.8509434e-07 -7.8509435e-07) to (5.184075 5.184075 5.184075) with tilt (-5.5940368e-15 4.4039218e-15 5.7073233e-15) triclinic box = (-7.8509435e-07 -7.8509434e-07 -7.8509435e-07) to (5.184075 5.184075 5.184075) with tilt (-5.5940368e-15 4.4039218e-15 5.7087548e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18415337 estimated absolute RMS force accuracy = 1.7453913e-05 estimated relative force accuracy = 1.2121072e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0018211145 -13.159474 3128968.9 3128968.9 3128968.9 0.0054705942 -0.0042539139 0.0044422339 -13.159474 3128968.9 3128968.9 3128968.9 0.0054705942 -0.0042539139 0.0044422339 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64200 ave 64200 max 64200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64200 Ave neighs/atom = 3210 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8529121e-07 -7.8509434e-07 -7.8509435e-07) to (5.1853749 5.184075 5.184075) with tilt (-5.5940368e-15 4.4039218e-15 5.7087548e-15) triclinic box = (-7.8529121e-07 -7.8529121e-07 -7.8509435e-07) to (5.1853749 5.1853749 5.184075) with tilt (-5.5940368e-15 4.4039218e-15 5.7087548e-15) triclinic box = (-7.8529121e-07 -7.8529121e-07 -7.8529121e-07) to (5.1853749 5.1853749 5.1853749) with tilt (-5.5940368e-15 4.4039218e-15 5.7087548e-15) triclinic box = (-7.8529121e-07 -7.8529121e-07 -7.8529121e-07) to (5.1853749 5.1853749 5.1853749) with tilt (-5.5954395e-15 4.4039218e-15 5.7087548e-15) triclinic box = (-7.8529121e-07 -7.8529121e-07 -7.8529121e-07) to (5.1853749 5.1853749 5.1853749) with tilt (-5.5954395e-15 4.4050261e-15 5.7087548e-15) triclinic box = (-7.8529121e-07 -7.8529121e-07 -7.8529121e-07) to (5.1853749 5.1853749 5.1853749) with tilt (-5.5954395e-15 4.4050261e-15 5.7101863e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18415081 estimated absolute RMS force accuracy = 1.7451818e-05 estimated relative force accuracy = 1.2119617e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0018054783 -13.158157 3123239 3123239.1 3123239.1 0.013169817 -0.010011353 -0.013880576 -13.158157 3123239 3123239.1 3123239.1 0.013169817 -0.010011353 -0.013880576 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64200 ave 64200 max 64200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64200 Ave neighs/atom = 3210 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8548807e-07 -7.8529121e-07 -7.8529121e-07) to (5.1866749 5.1853749 5.1853749) with tilt (-5.5954395e-15 4.4050261e-15 5.7101863e-15) triclinic box = (-7.8548807e-07 -7.8548807e-07 -7.8529121e-07) to (5.1866749 5.1866749 5.1853749) with tilt (-5.5954395e-15 4.4050261e-15 5.7101863e-15) triclinic box = (-7.8548807e-07 -7.8548807e-07 -7.8548807e-07) to (5.1866749 5.1866749 5.1866749) with tilt (-5.5954395e-15 4.4050261e-15 5.7101863e-15) triclinic box = (-7.8548807e-07 -7.8548807e-07 -7.8548807e-07) to (5.1866749 5.1866749 5.1866749) with tilt (-5.5968423e-15 4.4050261e-15 5.7101863e-15) triclinic box = (-7.8548807e-07 -7.8548807e-07 -7.8548807e-07) to (5.1866749 5.1866749 5.1866749) with tilt (-5.5968423e-15 4.4061304e-15 5.7101863e-15) triclinic box = (-7.8548807e-07 -7.8548807e-07 -7.8548807e-07) to (5.1866749 5.1866749 5.1866749) with tilt (-5.5968423e-15 4.4061304e-15 5.7116177e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18414826 estimated absolute RMS force accuracy = 1.7449724e-05 estimated relative force accuracy = 1.2118163e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0017914917 -13.156871 3117507.5 3117507.5 3117507.5 -0.027088131 -0.044787808 -0.091341302 -13.156871 3117507.5 3117507.5 3117507.5 -0.027088131 -0.044787808 -0.091341302 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63552 ave 63552 max 63552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63552 Ave neighs/atom = 3177.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8568494e-07 -7.8548807e-07 -7.8548807e-07) to (5.1879748 5.1866749 5.1866749) with tilt (-5.5968423e-15 4.4061304e-15 5.7116177e-15) triclinic box = (-7.8568494e-07 -7.8568493e-07 -7.8548807e-07) to (5.1879748 5.1879748 5.1866749) with tilt (-5.5968423e-15 4.4061304e-15 5.7116177e-15) triclinic box = (-7.8568494e-07 -7.8568493e-07 -7.8568494e-07) to (5.1879748 5.1879748 5.1879748) with tilt (-5.5968423e-15 4.4061304e-15 5.7116177e-15) triclinic box = (-7.8568494e-07 -7.8568493e-07 -7.8568494e-07) to (5.1879748 5.1879748 5.1879748) with tilt (-5.598245e-15 4.4061304e-15 5.7116177e-15) triclinic box = (-7.8568494e-07 -7.8568493e-07 -7.8568494e-07) to (5.1879748 5.1879748 5.1879748) with tilt (-5.598245e-15 4.4072347e-15 5.7116177e-15) triclinic box = (-7.8568494e-07 -7.8568493e-07 -7.8568494e-07) to (5.1879748 5.1879748 5.1879748) with tilt (-5.598245e-15 4.4072347e-15 5.7130492e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18414571 estimated absolute RMS force accuracy = 1.7447632e-05 estimated relative force accuracy = 1.211671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0017749065 -13.155584 3111788.9 3111788.9 3111788.9 -0.0026301734 0.0089160041 0.02019071 -13.155584 3111788.9 3111788.9 3111788.9 -0.0026301734 0.0089160041 0.02019071 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63552 ave 63552 max 63552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63552 Ave neighs/atom = 3177.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.858818e-07 -7.8568493e-07 -7.8568494e-07) to (5.1892747 5.1879748 5.1879748) with tilt (-5.598245e-15 4.4072347e-15 5.7130492e-15) triclinic box = (-7.858818e-07 -7.858818e-07 -7.8568494e-07) to (5.1892747 5.1892747 5.1879748) with tilt (-5.598245e-15 4.4072347e-15 5.7130492e-15) triclinic box = (-7.858818e-07 -7.858818e-07 -7.858818e-07) to (5.1892747 5.1892747 5.1892747) with tilt (-5.598245e-15 4.4072347e-15 5.7130492e-15) triclinic box = (-7.858818e-07 -7.858818e-07 -7.858818e-07) to (5.1892747 5.1892747 5.1892747) with tilt (-5.5996477e-15 4.4072347e-15 5.7130492e-15) triclinic box = (-7.858818e-07 -7.858818e-07 -7.858818e-07) to (5.1892747 5.1892747 5.1892747) with tilt (-5.5996477e-15 4.408339e-15 5.7130492e-15) triclinic box = (-7.858818e-07 -7.858818e-07 -7.858818e-07) to (5.1892747 5.1892747 5.1892747) with tilt (-5.5996477e-15 4.408339e-15 5.7144807e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18414316 estimated absolute RMS force accuracy = 1.7445542e-05 estimated relative force accuracy = 1.2115258e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.001760671 -13.154276 3106084.3 3106084.3 3106084.3 0.00132159 0.0073319468 -0.025330697 -13.154276 3106084.3 3106084.3 3106084.3 0.00132159 0.0073319468 -0.025330697 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63504 ave 63504 max 63504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63504 Ave neighs/atom = 3175.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8607867e-07 -7.858818e-07 -7.858818e-07) to (5.1905746 5.1892747 5.1892747) with tilt (-5.5996477e-15 4.408339e-15 5.7144807e-15) triclinic box = (-7.8607867e-07 -7.8607866e-07 -7.858818e-07) to (5.1905746 5.1905746 5.1892747) with tilt (-5.5996477e-15 4.408339e-15 5.7144807e-15) triclinic box = (-7.8607867e-07 -7.8607866e-07 -7.8607867e-07) to (5.1905746 5.1905746 5.1905746) with tilt (-5.5996477e-15 4.408339e-15 5.7144807e-15) triclinic box = (-7.8607867e-07 -7.8607866e-07 -7.8607867e-07) to (5.1905746 5.1905746 5.1905746) with tilt (-5.6010504e-15 4.408339e-15 5.7144807e-15) triclinic box = (-7.8607867e-07 -7.8607866e-07 -7.8607867e-07) to (5.1905746 5.1905746 5.1905746) with tilt (-5.6010504e-15 4.4094433e-15 5.7144807e-15) triclinic box = (-7.8607867e-07 -7.8607866e-07 -7.8607867e-07) to (5.1905746 5.1905746 5.1905746) with tilt (-5.6010504e-15 4.4094433e-15 5.7159122e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18414061 estimated absolute RMS force accuracy = 1.7443454e-05 estimated relative force accuracy = 1.2113808e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0017465289 -13.152972 3100392.6 3100392.6 3100392.6 -0.016571854 0.041687339 -0.02981519 -13.152972 3100392.6 3100392.6 3100392.6 -0.016571854 0.041687339 -0.02981519 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 3165.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8627553e-07 -7.8607866e-07 -7.8607867e-07) to (5.1918745 5.1905746 5.1905746) with tilt (-5.6010504e-15 4.4094433e-15 5.7159122e-15) triclinic box = (-7.8627553e-07 -7.8627553e-07 -7.8607867e-07) to (5.1918745 5.1918745 5.1905746) with tilt (-5.6010504e-15 4.4094433e-15 5.7159122e-15) triclinic box = (-7.8627553e-07 -7.8627553e-07 -7.8627553e-07) to (5.1918745 5.1918745 5.1918745) with tilt (-5.6010504e-15 4.4094433e-15 5.7159122e-15) triclinic box = (-7.8627553e-07 -7.8627553e-07 -7.8627553e-07) to (5.1918745 5.1918745 5.1918745) with tilt (-5.6024531e-15 4.4094433e-15 5.7159122e-15) triclinic box = (-7.8627553e-07 -7.8627553e-07 -7.8627553e-07) to (5.1918745 5.1918745 5.1918745) with tilt (-5.6024531e-15 4.4105476e-15 5.7159122e-15) triclinic box = (-7.8627553e-07 -7.8627553e-07 -7.8627553e-07) to (5.1918745 5.1918745 5.1918745) with tilt (-5.6024531e-15 4.4105476e-15 5.7173437e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18413806 estimated absolute RMS force accuracy = 1.7441367e-05 estimated relative force accuracy = 1.2112359e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0017313903 -13.151665 3094710 3094709.9 3094709.9 -0.01135925 -0.0084825869 0.014231943 -13.151665 3094710 3094709.9 3094709.9 -0.01135925 -0.0084825869 0.014231943 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 3165.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8647239e-07 -7.8627553e-07 -7.8627553e-07) to (5.1931744 5.1918745 5.1918745) with tilt (-5.6024531e-15 4.4105476e-15 5.7173437e-15) triclinic box = (-7.8647239e-07 -7.8647239e-07 -7.8627553e-07) to (5.1931744 5.1931744 5.1918745) with tilt (-5.6024531e-15 4.4105476e-15 5.7173437e-15) triclinic box = (-7.8647239e-07 -7.8647239e-07 -7.8647239e-07) to (5.1931744 5.1931744 5.1931744) with tilt (-5.6024531e-15 4.4105476e-15 5.7173437e-15) triclinic box = (-7.8647239e-07 -7.8647239e-07 -7.8647239e-07) to (5.1931744 5.1931744 5.1931744) with tilt (-5.6038558e-15 4.4105476e-15 5.7173437e-15) triclinic box = (-7.8647239e-07 -7.8647239e-07 -7.8647239e-07) to (5.1931744 5.1931744 5.1931744) with tilt (-5.6038558e-15 4.4116518e-15 5.7173437e-15) triclinic box = (-7.8647239e-07 -7.8647239e-07 -7.8647239e-07) to (5.1931744 5.1931744 5.1931744) with tilt (-5.6038558e-15 4.4116518e-15 5.7187752e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18413551 estimated absolute RMS force accuracy = 1.7439283e-05 estimated relative force accuracy = 1.2110911e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0017146627 -13.150374 3089036.5 3089036.5 3089036.5 0.008188991 -0.018973061 -0.043769335 -13.150374 3089036.5 3089036.5 3089036.5 0.008188991 -0.018973061 -0.043769335 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 3165.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8666926e-07 -7.8647239e-07 -7.8647239e-07) to (5.1944744 5.1931744 5.1931744) with tilt (-5.6038558e-15 4.4116518e-15 5.7187752e-15) triclinic box = (-7.8666926e-07 -7.8666925e-07 -7.8647239e-07) to (5.1944744 5.1944744 5.1931744) with tilt (-5.6038558e-15 4.4116518e-15 5.7187752e-15) triclinic box = (-7.8666926e-07 -7.8666925e-07 -7.8666926e-07) to (5.1944744 5.1944744 5.1944744) with tilt (-5.6038558e-15 4.4116518e-15 5.7187752e-15) triclinic box = (-7.8666926e-07 -7.8666925e-07 -7.8666926e-07) to (5.1944744 5.1944744 5.1944744) with tilt (-5.6052586e-15 4.4116518e-15 5.7187752e-15) triclinic box = (-7.8666926e-07 -7.8666925e-07 -7.8666926e-07) to (5.1944744 5.1944744 5.1944744) with tilt (-5.6052586e-15 4.4127561e-15 5.7187752e-15) triclinic box = (-7.8666926e-07 -7.8666925e-07 -7.8666926e-07) to (5.1944744 5.1944744 5.1944744) with tilt (-5.6052586e-15 4.4127561e-15 5.7202066e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18413296 estimated absolute RMS force accuracy = 1.74372e-05 estimated relative force accuracy = 1.2109465e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0017022233 -13.149054 3083376.4 3083376.4 3083376.4 0.020213702 -0.061143419 -0.0098409671 -13.149054 3083376.4 3083376.4 3083376.4 0.020213702 -0.061143419 -0.0098409671 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 3165.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8686612e-07 -7.8666925e-07 -7.8666926e-07) to (5.1957743 5.1944744 5.1944744) with tilt (-5.6052586e-15 4.4127561e-15 5.7202066e-15) triclinic box = (-7.8686612e-07 -7.8686612e-07 -7.8666926e-07) to (5.1957743 5.1957743 5.1944744) with tilt (-5.6052586e-15 4.4127561e-15 5.7202066e-15) triclinic box = (-7.8686612e-07 -7.8686612e-07 -7.8686612e-07) to (5.1957743 5.1957743 5.1957743) with tilt (-5.6052586e-15 4.4127561e-15 5.7202066e-15) triclinic box = (-7.8686612e-07 -7.8686612e-07 -7.8686612e-07) to (5.1957743 5.1957743 5.1957743) with tilt (-5.6066613e-15 4.4127561e-15 5.7202066e-15) triclinic box = (-7.8686612e-07 -7.8686612e-07 -7.8686612e-07) to (5.1957743 5.1957743 5.1957743) with tilt (-5.6066613e-15 4.4138604e-15 5.7202066e-15) triclinic box = (-7.8686612e-07 -7.8686612e-07 -7.8686612e-07) to (5.1957743 5.1957743 5.1957743) with tilt (-5.6066613e-15 4.4138604e-15 5.7216381e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18413041 estimated absolute RMS force accuracy = 1.7435119e-05 estimated relative force accuracy = 1.210802e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0016882303 -13.147746 3077727.8 3077727.7 3077727.8 0.0064325676 -0.0091046249 -0.029261461 -13.147746 3077727.8 3077727.7 3077727.8 0.0064325676 -0.0091046249 -0.029261461 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63216 ave 63216 max 63216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63216 Ave neighs/atom = 3160.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8706299e-07 -7.8686612e-07 -7.8686612e-07) to (5.1970742 5.1957743 5.1957743) with tilt (-5.6066613e-15 4.4138604e-15 5.7216381e-15) triclinic box = (-7.8706299e-07 -7.8706298e-07 -7.8686612e-07) to (5.1970742 5.1970742 5.1957743) with tilt (-5.6066613e-15 4.4138604e-15 5.7216381e-15) triclinic box = (-7.8706299e-07 -7.8706298e-07 -7.8706299e-07) to (5.1970742 5.1970742 5.1970742) with tilt (-5.6066613e-15 4.4138604e-15 5.7216381e-15) triclinic box = (-7.8706299e-07 -7.8706298e-07 -7.8706299e-07) to (5.1970742 5.1970742 5.1970742) with tilt (-5.608064e-15 4.4138604e-15 5.7216381e-15) triclinic box = (-7.8706299e-07 -7.8706298e-07 -7.8706299e-07) to (5.1970742 5.1970742 5.1970742) with tilt (-5.608064e-15 4.4149647e-15 5.7216381e-15) triclinic box = (-7.8706299e-07 -7.8706298e-07 -7.8706299e-07) to (5.1970742 5.1970742 5.1970742) with tilt (-5.608064e-15 4.4149647e-15 5.7230696e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412787 estimated absolute RMS force accuracy = 1.743304e-05 estimated relative force accuracy = 1.2106576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0016711188 -13.146431 3072088.7 3072088.7 3072088.7 -0.0036489024 -0.019308738 -0.018561701 -13.146431 3072088.7 3072088.7 3072088.7 -0.0036489024 -0.019308738 -0.018561701 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63216 ave 63216 max 63216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63216 Ave neighs/atom = 3160.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8725985e-07 -7.8706298e-07 -7.8706299e-07) to (5.1983741 5.1970742 5.1970742) with tilt (-5.608064e-15 4.4149647e-15 5.7230696e-15) triclinic box = (-7.8725985e-07 -7.8725985e-07 -7.8706299e-07) to (5.1983741 5.1983741 5.1970742) with tilt (-5.608064e-15 4.4149647e-15 5.7230696e-15) triclinic box = (-7.8725985e-07 -7.8725985e-07 -7.8725985e-07) to (5.1983741 5.1983741 5.1983741) with tilt (-5.608064e-15 4.4149647e-15 5.7230696e-15) triclinic box = (-7.8725985e-07 -7.8725985e-07 -7.8725985e-07) to (5.1983741 5.1983741 5.1983741) with tilt (-5.6094667e-15 4.4149647e-15 5.7230696e-15) triclinic box = (-7.8725985e-07 -7.8725985e-07 -7.8725985e-07) to (5.1983741 5.1983741 5.1983741) with tilt (-5.6094667e-15 4.416069e-15 5.7230696e-15) triclinic box = (-7.8725985e-07 -7.8725985e-07 -7.8725985e-07) to (5.1983741 5.1983741 5.1983741) with tilt (-5.6094667e-15 4.416069e-15 5.7245011e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412532 estimated absolute RMS force accuracy = 1.7430963e-05 estimated relative force accuracy = 1.2105134e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0016597681 -13.14512 3066460.6 3066460.7 3066460.7 -0.050507364 -0.04003761 -0.062797561 -13.14512 3066460.6 3066460.7 3066460.7 -0.050507364 -0.04003761 -0.062797561 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63216 ave 63216 max 63216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63216 Ave neighs/atom = 3160.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8745672e-07 -7.8725985e-07 -7.8725985e-07) to (5.199674 5.1983741 5.1983741) with tilt (-5.6094667e-15 4.416069e-15 5.7245011e-15) triclinic box = (-7.8745672e-07 -7.8745671e-07 -7.8725985e-07) to (5.199674 5.199674 5.1983741) with tilt (-5.6094667e-15 4.416069e-15 5.7245011e-15) triclinic box = (-7.8745672e-07 -7.8745671e-07 -7.8745672e-07) to (5.199674 5.199674 5.199674) with tilt (-5.6094667e-15 4.416069e-15 5.7245011e-15) triclinic box = (-7.8745672e-07 -7.8745671e-07 -7.8745672e-07) to (5.199674 5.199674 5.199674) with tilt (-5.6108694e-15 4.416069e-15 5.7245011e-15) triclinic box = (-7.8745672e-07 -7.8745671e-07 -7.8745672e-07) to (5.199674 5.199674 5.199674) with tilt (-5.6108694e-15 4.4171733e-15 5.7245011e-15) triclinic box = (-7.8745672e-07 -7.8745671e-07 -7.8745672e-07) to (5.199674 5.199674 5.199674) with tilt (-5.6108694e-15 4.4171733e-15 5.7259326e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412277 estimated absolute RMS force accuracy = 1.7428887e-05 estimated relative force accuracy = 1.2103692e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0016453104 -13.143794 3060851.9 3060851.9 3060851.9 -0.0095884653 0.049746771 0.0078524822 -13.143794 3060851.9 3060851.9 3060851.9 -0.0095884653 0.049746771 0.0078524822 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8765358e-07 -7.8745671e-07 -7.8745672e-07) to (5.200974 5.199674 5.199674) with tilt (-5.6108694e-15 4.4171733e-15 5.7259326e-15) triclinic box = (-7.8765358e-07 -7.8765358e-07 -7.8745672e-07) to (5.200974 5.200974 5.199674) with tilt (-5.6108694e-15 4.4171733e-15 5.7259326e-15) triclinic box = (-7.8765358e-07 -7.8765358e-07 -7.8765358e-07) to (5.200974 5.200974 5.200974) with tilt (-5.6108694e-15 4.4171733e-15 5.7259326e-15) triclinic box = (-7.8765358e-07 -7.8765358e-07 -7.8765358e-07) to (5.200974 5.200974 5.200974) with tilt (-5.6122721e-15 4.4171733e-15 5.7259326e-15) triclinic box = (-7.8765358e-07 -7.8765358e-07 -7.8765358e-07) to (5.200974 5.200974 5.200974) with tilt (-5.6122721e-15 4.4182776e-15 5.7259326e-15) triclinic box = (-7.8765358e-07 -7.8765358e-07 -7.8765358e-07) to (5.200974 5.200974 5.200974) with tilt (-5.6122721e-15 4.4182776e-15 5.7273641e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412023 estimated absolute RMS force accuracy = 1.7426814e-05 estimated relative force accuracy = 1.2102252e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0016301718 -13.142467 3055249.2 3055249.3 3055249.3 -0.0094434917 -0.017096863 -0.011197675 -13.142467 3055249.2 3055249.3 3055249.3 -0.0094434917 -0.017096863 -0.011197675 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8785044e-07 -7.8765358e-07 -7.8765358e-07) to (5.2022739 5.200974 5.200974) with tilt (-5.6122721e-15 4.4182776e-15 5.7273641e-15) triclinic box = (-7.8785044e-07 -7.8785044e-07 -7.8765358e-07) to (5.2022739 5.2022739 5.200974) with tilt (-5.6122721e-15 4.4182776e-15 5.7273641e-15) triclinic box = (-7.8785044e-07 -7.8785044e-07 -7.8785044e-07) to (5.2022739 5.2022739 5.2022739) with tilt (-5.6122721e-15 4.4182776e-15 5.7273641e-15) triclinic box = (-7.8785044e-07 -7.8785044e-07 -7.8785044e-07) to (5.2022739 5.2022739 5.2022739) with tilt (-5.6136749e-15 4.4182776e-15 5.7273641e-15) triclinic box = (-7.8785044e-07 -7.8785044e-07 -7.8785044e-07) to (5.2022739 5.2022739 5.2022739) with tilt (-5.6136749e-15 4.4193819e-15 5.7273641e-15) triclinic box = (-7.8785044e-07 -7.8785044e-07 -7.8785044e-07) to (5.2022739 5.2022739 5.2022739) with tilt (-5.6136749e-15 4.4193819e-15 5.7287955e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18411768 estimated absolute RMS force accuracy = 1.7424742e-05 estimated relative force accuracy = 1.2100813e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0016154388 -13.141168 3049653.3 3049653.3 3049653.3 0.0039113955 0.022500528 0.011293031 -13.141168 3049653.3 3049653.3 3049653.3 0.0039113955 0.022500528 0.011293031 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8804731e-07 -7.8785044e-07 -7.8785044e-07) to (5.2035738 5.2022739 5.2022739) with tilt (-5.6136749e-15 4.4193819e-15 5.7287955e-15) triclinic box = (-7.8804731e-07 -7.880473e-07 -7.8785044e-07) to (5.2035738 5.2035738 5.2022739) with tilt (-5.6136749e-15 4.4193819e-15 5.7287955e-15) triclinic box = (-7.8804731e-07 -7.880473e-07 -7.8804731e-07) to (5.2035738 5.2035738 5.2035738) with tilt (-5.6136749e-15 4.4193819e-15 5.7287955e-15) triclinic box = (-7.8804731e-07 -7.880473e-07 -7.8804731e-07) to (5.2035738 5.2035738 5.2035738) with tilt (-5.6150776e-15 4.4193819e-15 5.7287955e-15) triclinic box = (-7.8804731e-07 -7.880473e-07 -7.8804731e-07) to (5.2035738 5.2035738 5.2035738) with tilt (-5.6150776e-15 4.4204862e-15 5.7287955e-15) triclinic box = (-7.8804731e-07 -7.880473e-07 -7.8804731e-07) to (5.2035738 5.2035738 5.2035738) with tilt (-5.6150776e-15 4.4204862e-15 5.730227e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18411514 estimated absolute RMS force accuracy = 1.7422672e-05 estimated relative force accuracy = 1.2099376e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0016007347 -13.139832 3044071.9 3044071.9 3044071.9 -0.0087049322 0.0078069081 -0.0049466106 -13.139832 3044071.9 3044071.9 3044071.9 -0.0087049322 0.0078069081 -0.0049466106 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8824417e-07 -7.880473e-07 -7.8804731e-07) to (5.2048737 5.2035738 5.2035738) with tilt (-5.6150776e-15 4.4204862e-15 5.730227e-15) triclinic box = (-7.8824417e-07 -7.8824417e-07 -7.8804731e-07) to (5.2048737 5.2048737 5.2035738) with tilt (-5.6150776e-15 4.4204862e-15 5.730227e-15) triclinic box = (-7.8824417e-07 -7.8824417e-07 -7.8824417e-07) to (5.2048737 5.2048737 5.2048737) with tilt (-5.6150776e-15 4.4204862e-15 5.730227e-15) triclinic box = (-7.8824417e-07 -7.8824417e-07 -7.8824417e-07) to (5.2048737 5.2048737 5.2048737) with tilt (-5.6164803e-15 4.4204862e-15 5.730227e-15) triclinic box = (-7.8824417e-07 -7.8824417e-07 -7.8824417e-07) to (5.2048737 5.2048737 5.2048737) with tilt (-5.6164803e-15 4.4215905e-15 5.730227e-15) triclinic box = (-7.8824417e-07 -7.8824417e-07 -7.8824417e-07) to (5.2048737 5.2048737 5.2048737) with tilt (-5.6164803e-15 4.4215905e-15 5.7316585e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18411259 estimated absolute RMS force accuracy = 1.7420604e-05 estimated relative force accuracy = 1.209794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015875793 -13.138494 3038503.1 3038503.1 3038503.1 0.030562833 -0.035069749 0.04831212 -13.138494 3038503.1 3038503.1 3038503.1 0.030562833 -0.035069749 0.04831212 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8844104e-07 -7.8824417e-07 -7.8824417e-07) to (5.2061736 5.2048737 5.2048737) with tilt (-5.6164803e-15 4.4215905e-15 5.7316585e-15) triclinic box = (-7.8844104e-07 -7.8844103e-07 -7.8824417e-07) to (5.2061736 5.2061736 5.2048737) with tilt (-5.6164803e-15 4.4215905e-15 5.7316585e-15) triclinic box = (-7.8844104e-07 -7.8844103e-07 -7.8844104e-07) to (5.2061736 5.2061736 5.2061736) with tilt (-5.6164803e-15 4.4215905e-15 5.7316585e-15) triclinic box = (-7.8844104e-07 -7.8844103e-07 -7.8844104e-07) to (5.2061736 5.2061736 5.2061736) with tilt (-5.617883e-15 4.4215905e-15 5.7316585e-15) triclinic box = (-7.8844104e-07 -7.8844103e-07 -7.8844104e-07) to (5.2061736 5.2061736 5.2061736) with tilt (-5.617883e-15 4.4226948e-15 5.7316585e-15) triclinic box = (-7.8844104e-07 -7.8844103e-07 -7.8844104e-07) to (5.2061736 5.2061736 5.2061736) with tilt (-5.617883e-15 4.4226948e-15 5.73309e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18411005 estimated absolute RMS force accuracy = 1.7418538e-05 estimated relative force accuracy = 1.2096505e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015739098 -13.137175 3032939 3032938.9 3032938.9 0.0049968955 0.010963671 -0.036943919 -13.137175 3032939 3032938.9 3032938.9 0.0049968955 0.010963671 -0.036943919 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.886379e-07 -7.8844103e-07 -7.8844104e-07) to (5.2074735 5.2061736 5.2061736) with tilt (-5.617883e-15 4.4226948e-15 5.73309e-15) triclinic box = (-7.886379e-07 -7.886379e-07 -7.8844104e-07) to (5.2074735 5.2074735 5.2061736) with tilt (-5.617883e-15 4.4226948e-15 5.73309e-15) triclinic box = (-7.886379e-07 -7.886379e-07 -7.886379e-07) to (5.2074735 5.2074735 5.2074735) with tilt (-5.617883e-15 4.4226948e-15 5.73309e-15) triclinic box = (-7.886379e-07 -7.886379e-07 -7.886379e-07) to (5.2074735 5.2074735 5.2074735) with tilt (-5.6192857e-15 4.4226948e-15 5.73309e-15) triclinic box = (-7.886379e-07 -7.886379e-07 -7.886379e-07) to (5.2074735 5.2074735 5.2074735) with tilt (-5.6192857e-15 4.4237991e-15 5.73309e-15) triclinic box = (-7.886379e-07 -7.886379e-07 -7.886379e-07) to (5.2074735 5.2074735 5.2074735) with tilt (-5.6192857e-15 4.4237991e-15 5.7345215e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18410751 estimated absolute RMS force accuracy = 1.7416473e-05 estimated relative force accuracy = 1.2095071e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015573248 -13.135854 3027388.1 3027388 3027388 -0.035551802 -0.037016529 -0.0065573111 -13.135854 3027388.1 3027388 3027388 -0.035551802 -0.037016529 -0.0065573111 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8883476e-07 -7.886379e-07 -7.886379e-07) to (5.2087735 5.2074735 5.2074735) with tilt (-5.6192857e-15 4.4237991e-15 5.7345215e-15) triclinic box = (-7.8883476e-07 -7.8883476e-07 -7.886379e-07) to (5.2087735 5.2087735 5.2074735) with tilt (-5.6192857e-15 4.4237991e-15 5.7345215e-15) triclinic box = (-7.8883476e-07 -7.8883476e-07 -7.8883476e-07) to (5.2087735 5.2087735 5.2087735) with tilt (-5.6192857e-15 4.4237991e-15 5.7345215e-15) triclinic box = (-7.8883476e-07 -7.8883476e-07 -7.8883476e-07) to (5.2087735 5.2087735 5.2087735) with tilt (-5.6206884e-15 4.4237991e-15 5.7345215e-15) triclinic box = (-7.8883476e-07 -7.8883476e-07 -7.8883476e-07) to (5.2087735 5.2087735 5.2087735) with tilt (-5.6206884e-15 4.4249034e-15 5.7345215e-15) triclinic box = (-7.8883476e-07 -7.8883476e-07 -7.8883476e-07) to (5.2087735 5.2087735 5.2087735) with tilt (-5.6206884e-15 4.4249034e-15 5.735953e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18410497 estimated absolute RMS force accuracy = 1.741441e-05 estimated relative force accuracy = 1.2093639e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015438032 -13.134494 3021854.8 3021854.7 3021854.7 -0.020623703 -0.029137491 -0.021892487 -13.134494 3021854.8 3021854.7 3021854.7 -0.020623703 -0.029137491 -0.021892487 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8903163e-07 -7.8883476e-07 -7.8883476e-07) to (5.2100734 5.2087735 5.2087735) with tilt (-5.6206884e-15 4.4249034e-15 5.735953e-15) triclinic box = (-7.8903163e-07 -7.8903162e-07 -7.8883476e-07) to (5.2100734 5.2100734 5.2087735) with tilt (-5.6206884e-15 4.4249034e-15 5.735953e-15) triclinic box = (-7.8903163e-07 -7.8903162e-07 -7.8903163e-07) to (5.2100734 5.2100734 5.2100734) with tilt (-5.6206884e-15 4.4249034e-15 5.735953e-15) triclinic box = (-7.8903163e-07 -7.8903162e-07 -7.8903163e-07) to (5.2100734 5.2100734 5.2100734) with tilt (-5.6220912e-15 4.4249034e-15 5.735953e-15) triclinic box = (-7.8903163e-07 -7.8903162e-07 -7.8903163e-07) to (5.2100734 5.2100734 5.2100734) with tilt (-5.6220912e-15 4.4260077e-15 5.735953e-15) triclinic box = (-7.8903163e-07 -7.8903162e-07 -7.8903163e-07) to (5.2100734 5.2100734 5.2100734) with tilt (-5.6220912e-15 4.4260077e-15 5.7373844e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18410243 estimated absolute RMS force accuracy = 1.741235e-05 estimated relative force accuracy = 1.2092208e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015289687 -13.133169 3016327.6 3016327.7 3016327.6 0.028720179 0.0055694948 -0.0072062028 -13.133169 3016327.6 3016327.7 3016327.6 0.028720179 0.0055694948 -0.0072062028 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8922849e-07 -7.8903162e-07 -7.8903163e-07) to (5.2113733 5.2100734 5.2100734) with tilt (-5.6220912e-15 4.4260077e-15 5.7373844e-15) triclinic box = (-7.8922849e-07 -7.8922849e-07 -7.8903163e-07) to (5.2113733 5.2113733 5.2100734) with tilt (-5.6220912e-15 4.4260077e-15 5.7373844e-15) triclinic box = (-7.8922849e-07 -7.8922849e-07 -7.8922849e-07) to (5.2113733 5.2113733 5.2113733) with tilt (-5.6220912e-15 4.4260077e-15 5.7373844e-15) triclinic box = (-7.8922849e-07 -7.8922849e-07 -7.8922849e-07) to (5.2113733 5.2113733 5.2113733) with tilt (-5.6234939e-15 4.4260077e-15 5.7373844e-15) triclinic box = (-7.8922849e-07 -7.8922849e-07 -7.8922849e-07) to (5.2113733 5.2113733 5.2113733) with tilt (-5.6234939e-15 4.427112e-15 5.7373844e-15) triclinic box = (-7.8922849e-07 -7.8922849e-07 -7.8922849e-07) to (5.2113733 5.2113733 5.2113733) with tilt (-5.6234939e-15 4.427112e-15 5.7388159e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18409988 estimated absolute RMS force accuracy = 1.7410291e-05 estimated relative force accuracy = 1.2090778e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015132494 -13.131847 3010810.5 3010810.4 3010810.4 -0.080291782 -0.046042962 0.0053428007 -13.131847 3010810.5 3010810.4 3010810.4 -0.080291782 -0.046042962 0.0053428007 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8942536e-07 -7.8922849e-07 -7.8922849e-07) to (5.2126732 5.2113733 5.2113733) with tilt (-5.6234939e-15 4.427112e-15 5.7388159e-15) triclinic box = (-7.8942536e-07 -7.8942535e-07 -7.8922849e-07) to (5.2126732 5.2126732 5.2113733) with tilt (-5.6234939e-15 4.427112e-15 5.7388159e-15) triclinic box = (-7.8942536e-07 -7.8942535e-07 -7.8942536e-07) to (5.2126732 5.2126732 5.2126732) with tilt (-5.6234939e-15 4.427112e-15 5.7388159e-15) triclinic box = (-7.8942536e-07 -7.8942535e-07 -7.8942536e-07) to (5.2126732 5.2126732 5.2126732) with tilt (-5.6248966e-15 4.427112e-15 5.7388159e-15) triclinic box = (-7.8942536e-07 -7.8942535e-07 -7.8942536e-07) to (5.2126732 5.2126732 5.2126732) with tilt (-5.6248966e-15 4.4282162e-15 5.7388159e-15) triclinic box = (-7.8942536e-07 -7.8942535e-07 -7.8942536e-07) to (5.2126732 5.2126732 5.2126732) with tilt (-5.6248966e-15 4.4282162e-15 5.7402474e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18409734 estimated absolute RMS force accuracy = 1.7408233e-05 estimated relative force accuracy = 1.2089349e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0014996811 -13.130486 3005307.6 3005307.6 3005307.5 -0.010063546 0.027475963 0.039549593 -13.130486 3005307.6 3005307.6 3005307.5 -0.010063546 0.027475963 0.039549593 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8962222e-07 -7.8942535e-07 -7.8942536e-07) to (5.2139731 5.2126732 5.2126732) with tilt (-5.6248966e-15 4.4282162e-15 5.7402474e-15) triclinic box = (-7.8962222e-07 -7.8962222e-07 -7.8942536e-07) to (5.2139731 5.2139731 5.2126732) with tilt (-5.6248966e-15 4.4282162e-15 5.7402474e-15) triclinic box = (-7.8962222e-07 -7.8962222e-07 -7.8962222e-07) to (5.2139731 5.2139731 5.2139731) with tilt (-5.6248966e-15 4.4282162e-15 5.7402474e-15) triclinic box = (-7.8962222e-07 -7.8962222e-07 -7.8962222e-07) to (5.2139731 5.2139731 5.2139731) with tilt (-5.6262993e-15 4.4282162e-15 5.7402474e-15) triclinic box = (-7.8962222e-07 -7.8962222e-07 -7.8962222e-07) to (5.2139731 5.2139731 5.2139731) with tilt (-5.6262993e-15 4.4293205e-15 5.7402474e-15) triclinic box = (-7.8962222e-07 -7.8962222e-07 -7.8962222e-07) to (5.2139731 5.2139731 5.2139731) with tilt (-5.6262993e-15 4.4293205e-15 5.7416789e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1840948 estimated absolute RMS force accuracy = 1.7406178e-05 estimated relative force accuracy = 1.2087922e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.001485498 -13.129146 2999816.9 2999816.8 2999816.8 0.026104022 0.01873557 0.026163021 -13.129146 2999816.9 2999816.8 2999816.8 0.026104022 0.01873557 0.026163021 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8981909e-07 -7.8962222e-07 -7.8962222e-07) to (5.2152731 5.2139731 5.2139731) with tilt (-5.6262993e-15 4.4293205e-15 5.7416789e-15) triclinic box = (-7.8981909e-07 -7.8981908e-07 -7.8962222e-07) to (5.2152731 5.2152731 5.2139731) with tilt (-5.6262993e-15 4.4293205e-15 5.7416789e-15) triclinic box = (-7.8981909e-07 -7.8981908e-07 -7.8981909e-07) to (5.2152731 5.2152731 5.2152731) with tilt (-5.6262993e-15 4.4293205e-15 5.7416789e-15) triclinic box = (-7.8981909e-07 -7.8981908e-07 -7.8981909e-07) to (5.2152731 5.2152731 5.2152731) with tilt (-5.627702e-15 4.4293205e-15 5.7416789e-15) triclinic box = (-7.8981909e-07 -7.8981908e-07 -7.8981909e-07) to (5.2152731 5.2152731 5.2152731) with tilt (-5.627702e-15 4.4304248e-15 5.7416789e-15) triclinic box = (-7.8981909e-07 -7.8981908e-07 -7.8981909e-07) to (5.2152731 5.2152731 5.2152731) with tilt (-5.627702e-15 4.4304248e-15 5.7431104e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18409227 estimated absolute RMS force accuracy = 1.7404124e-05 estimated relative force accuracy = 1.2086495e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.001469766 -13.127805 2994333.7 2994333.7 2994333.7 -0.016676403 0.0068241072 -0.018505522 -13.127805 2994333.7 2994333.7 2994333.7 -0.016676403 0.0068241072 -0.018505522 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62736 ave 62736 max 62736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62736 Ave neighs/atom = 3136.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9001595e-07 -7.8981908e-07 -7.8981909e-07) to (5.216573 5.2152731 5.2152731) with tilt (-5.627702e-15 4.4304248e-15 5.7431104e-15) triclinic box = (-7.9001595e-07 -7.9001595e-07 -7.8981909e-07) to (5.216573 5.216573 5.2152731) with tilt (-5.627702e-15 4.4304248e-15 5.7431104e-15) triclinic box = (-7.9001595e-07 -7.9001595e-07 -7.9001595e-07) to (5.216573 5.216573 5.216573) with tilt (-5.627702e-15 4.4304248e-15 5.7431104e-15) triclinic box = (-7.9001595e-07 -7.9001595e-07 -7.9001595e-07) to (5.216573 5.216573 5.216573) with tilt (-5.6291048e-15 4.4304248e-15 5.7431104e-15) triclinic box = (-7.9001595e-07 -7.9001595e-07 -7.9001595e-07) to (5.216573 5.216573 5.216573) with tilt (-5.6291048e-15 4.4315291e-15 5.7431104e-15) triclinic box = (-7.9001595e-07 -7.9001595e-07 -7.9001595e-07) to (5.216573 5.216573 5.216573) with tilt (-5.6291048e-15 4.4315291e-15 5.7445419e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18408973 estimated absolute RMS force accuracy = 1.7402072e-05 estimated relative force accuracy = 1.208507e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0014728512 -13.126459 2988861.1 2988861.1 2988861.2 0.0470031 -0.002959971 0.014988759 -13.126459 2988861.1 2988861.1 2988861.2 0.0470031 -0.002959971 0.014988759 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62736 ave 62736 max 62736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62736 Ave neighs/atom = 3136.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9021281e-07 -7.9001595e-07 -7.9001595e-07) to (5.2178729 5.216573 5.216573) with tilt (-5.6291048e-15 4.4315291e-15 5.7445419e-15) triclinic box = (-7.9021281e-07 -7.9021281e-07 -7.9001595e-07) to (5.2178729 5.2178729 5.216573) with tilt (-5.6291048e-15 4.4315291e-15 5.7445419e-15) triclinic box = (-7.9021281e-07 -7.9021281e-07 -7.9021281e-07) to (5.2178729 5.2178729 5.2178729) with tilt (-5.6291048e-15 4.4315291e-15 5.7445419e-15) triclinic box = (-7.9021281e-07 -7.9021281e-07 -7.9021281e-07) to (5.2178729 5.2178729 5.2178729) with tilt (-5.6305075e-15 4.4315291e-15 5.7445419e-15) triclinic box = (-7.9021281e-07 -7.9021281e-07 -7.9021281e-07) to (5.2178729 5.2178729 5.2178729) with tilt (-5.6305075e-15 4.4326334e-15 5.7445419e-15) triclinic box = (-7.9021281e-07 -7.9021281e-07 -7.9021281e-07) to (5.2178729 5.2178729 5.2178729) with tilt (-5.6305075e-15 4.4326334e-15 5.7459733e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18408719 estimated absolute RMS force accuracy = 1.7400022e-05 estimated relative force accuracy = 1.2083647e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0014919234 -13.125104 2983402.7 2983402.6 2983402.7 -0.020287883 0.017295061 -0.021172641 -13.125104 2983402.7 2983402.6 2983402.7 -0.020287883 0.017295061 -0.021172641 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62736 ave 62736 max 62736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62736 Ave neighs/atom = 3136.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9040968e-07 -7.9021281e-07 -7.9021281e-07) to (5.2191728 5.2178729 5.2178729) with tilt (-5.6305075e-15 4.4326334e-15 5.7459733e-15) triclinic box = (-7.9040968e-07 -7.9040967e-07 -7.9021281e-07) to (5.2191728 5.2191728 5.2178729) with tilt (-5.6305075e-15 4.4326334e-15 5.7459733e-15) triclinic box = (-7.9040968e-07 -7.9040967e-07 -7.9040968e-07) to (5.2191728 5.2191728 5.2191728) with tilt (-5.6305075e-15 4.4326334e-15 5.7459733e-15) triclinic box = (-7.9040968e-07 -7.9040967e-07 -7.9040968e-07) to (5.2191728 5.2191728 5.2191728) with tilt (-5.6319102e-15 4.4326334e-15 5.7459733e-15) triclinic box = (-7.9040968e-07 -7.9040967e-07 -7.9040968e-07) to (5.2191728 5.2191728 5.2191728) with tilt (-5.6319102e-15 4.4337377e-15 5.7459733e-15) triclinic box = (-7.9040968e-07 -7.9040967e-07 -7.9040968e-07) to (5.2191728 5.2191728 5.2191728) with tilt (-5.6319102e-15 4.4337377e-15 5.7474048e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18408465 estimated absolute RMS force accuracy = 1.7397974e-05 estimated relative force accuracy = 1.2082224e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015100107 -13.123747 2977954.3 2977954.3 2977954.3 0.01552127 0.023992607 0.022444281 -13.123747 2977954.3 2977954.3 2977954.3 0.01552127 0.023992607 0.022444281 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62640 ave 62640 max 62640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62640 Ave neighs/atom = 3132 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9060654e-07 -7.9040967e-07 -7.9040968e-07) to (5.2204727 5.2191728 5.2191728) with tilt (-5.6319102e-15 4.4337377e-15 5.7474048e-15) triclinic box = (-7.9060654e-07 -7.9060654e-07 -7.9040968e-07) to (5.2204727 5.2204727 5.2191728) with tilt (-5.6319102e-15 4.4337377e-15 5.7474048e-15) triclinic box = (-7.9060654e-07 -7.9060654e-07 -7.9060654e-07) to (5.2204727 5.2204727 5.2204727) with tilt (-5.6319102e-15 4.4337377e-15 5.7474048e-15) triclinic box = (-7.9060654e-07 -7.9060654e-07 -7.9060654e-07) to (5.2204727 5.2204727 5.2204727) with tilt (-5.6333129e-15 4.4337377e-15 5.7474048e-15) triclinic box = (-7.9060654e-07 -7.9060654e-07 -7.9060654e-07) to (5.2204727 5.2204727 5.2204727) with tilt (-5.6333129e-15 4.434842e-15 5.7474048e-15) triclinic box = (-7.9060654e-07 -7.9060654e-07 -7.9060654e-07) to (5.2204727 5.2204727 5.2204727) with tilt (-5.6333129e-15 4.434842e-15 5.7488363e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18408212 estimated absolute RMS force accuracy = 1.7395928e-05 estimated relative force accuracy = 1.2080803e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015370931 -13.122409 2972513 2972513.1 2972513 0.036512324 0.047431969 -0.017287514 -13.122409 2972513 2972513.1 2972513 0.036512324 0.047431969 -0.017287514 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9080341e-07 -7.9060654e-07 -7.9060654e-07) to (5.2217727 5.2204727 5.2204727) with tilt (-5.6333129e-15 4.434842e-15 5.7488363e-15) triclinic box = (-7.9080341e-07 -7.908034e-07 -7.9060654e-07) to (5.2217727 5.2217727 5.2204727) with tilt (-5.6333129e-15 4.434842e-15 5.7488363e-15) triclinic box = (-7.9080341e-07 -7.908034e-07 -7.9080341e-07) to (5.2217727 5.2217727 5.2217727) with tilt (-5.6333129e-15 4.434842e-15 5.7488363e-15) triclinic box = (-7.9080341e-07 -7.908034e-07 -7.9080341e-07) to (5.2217727 5.2217727 5.2217727) with tilt (-5.6347156e-15 4.434842e-15 5.7488363e-15) triclinic box = (-7.9080341e-07 -7.908034e-07 -7.9080341e-07) to (5.2217727 5.2217727 5.2217727) with tilt (-5.6347156e-15 4.4359463e-15 5.7488363e-15) triclinic box = (-7.9080341e-07 -7.908034e-07 -7.9080341e-07) to (5.2217727 5.2217727 5.2217727) with tilt (-5.6347156e-15 4.4359463e-15 5.7502678e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407958 estimated absolute RMS force accuracy = 1.7393883e-05 estimated relative force accuracy = 1.2079383e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015521002 -13.121039 2967087.5 2967087.6 2967087.6 0.071094369 0.0035396654 0.027913142 -13.121039 2967087.5 2967087.6 2967087.6 0.071094369 0.0035396654 0.027913142 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9100027e-07 -7.908034e-07 -7.9080341e-07) to (5.2230726 5.2217727 5.2217727) with tilt (-5.6347156e-15 4.4359463e-15 5.7502678e-15) triclinic box = (-7.9100027e-07 -7.9100027e-07 -7.9080341e-07) to (5.2230726 5.2230726 5.2217727) with tilt (-5.6347156e-15 4.4359463e-15 5.7502678e-15) triclinic box = (-7.9100027e-07 -7.9100027e-07 -7.9100027e-07) to (5.2230726 5.2230726 5.2230726) with tilt (-5.6347156e-15 4.4359463e-15 5.7502678e-15) triclinic box = (-7.9100027e-07 -7.9100027e-07 -7.9100027e-07) to (5.2230726 5.2230726 5.2230726) with tilt (-5.6361183e-15 4.4359463e-15 5.7502678e-15) triclinic box = (-7.9100027e-07 -7.9100027e-07 -7.9100027e-07) to (5.2230726 5.2230726 5.2230726) with tilt (-5.6361183e-15 4.4370506e-15 5.7502678e-15) triclinic box = (-7.9100027e-07 -7.9100027e-07 -7.9100027e-07) to (5.2230726 5.2230726 5.2230726) with tilt (-5.6361183e-15 4.4370506e-15 5.7516993e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407704 estimated absolute RMS force accuracy = 1.739184e-05 estimated relative force accuracy = 1.2077965e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015737144 -13.119682 2961670.1 2961670.1 2961670 -0.044644419 0.027278045 -0.005166632 -13.119682 2961670.1 2961670.1 2961670 -0.044644419 0.027278045 -0.005166632 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9119713e-07 -7.9100027e-07 -7.9100027e-07) to (5.2243725 5.2230726 5.2230726) with tilt (-5.6361183e-15 4.4370506e-15 5.7516993e-15) triclinic box = (-7.9119713e-07 -7.9119713e-07 -7.9100027e-07) to (5.2243725 5.2243725 5.2230726) with tilt (-5.6361183e-15 4.4370506e-15 5.7516993e-15) triclinic box = (-7.9119713e-07 -7.9119713e-07 -7.9119714e-07) to (5.2243725 5.2243725 5.2243725) with tilt (-5.6361183e-15 4.4370506e-15 5.7516993e-15) triclinic box = (-7.9119713e-07 -7.9119713e-07 -7.9119714e-07) to (5.2243725 5.2243725 5.2243725) with tilt (-5.6375211e-15 4.4370506e-15 5.7516993e-15) triclinic box = (-7.9119713e-07 -7.9119713e-07 -7.9119714e-07) to (5.2243725 5.2243725 5.2243725) with tilt (-5.6375211e-15 4.4381549e-15 5.7516993e-15) triclinic box = (-7.9119713e-07 -7.9119713e-07 -7.9119714e-07) to (5.2243725 5.2243725 5.2243725) with tilt (-5.6375211e-15 4.4381549e-15 5.7531307e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407451 estimated absolute RMS force accuracy = 1.7389799e-05 estimated relative force accuracy = 1.2076547e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0015929168 -13.118318 2956264.6 2956264.5 2956264.5 -0.039562234 0.014528111 -0.011152311 -13.118318 2956264.6 2956264.5 2956264.5 -0.039562234 0.014528111 -0.011152311 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.91394e-07 -7.9119713e-07 -7.9119714e-07) to (5.2256724 5.2243725 5.2243725) with tilt (-5.6375211e-15 4.4381549e-15 5.7531307e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.9119714e-07) to (5.2256724 5.2256724 5.2243725) with tilt (-5.6375211e-15 4.4381549e-15 5.7531307e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6375211e-15 4.4381549e-15 5.7531307e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4381549e-15 5.7531307e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7531307e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407198 estimated absolute RMS force accuracy = 1.738776e-05 estimated relative force accuracy = 1.2075131e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 533 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0.0016168897 -13.11697 2950865.8 2950865.7 2950865.7 0.011820243 0.024474748 0.0083510233 -13.11697 2950865.8 2950865.7 2950865.7 0.011820243 0.024474748 0.0083510233 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2950865.7388473949395 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407198 estimated absolute RMS force accuracy = 1.738776e-05 estimated relative force accuracy = 1.2075131e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 533 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 533 0 -13.11697 2950865.8 2950865.7 2950865.7 0.011820347 0.024474852 0.0083511271 -13.11697 2950865.8 2950865.7 2950865.7 0.011820347 0.024474852 0.0083511271 534 0 -13.11697 2950865.8 2950865.7 2950865.7 0.011820348 0.024474853 0.0083511264 -13.11697 2950865.8 2950865.7 2950865.7 0.011820348 0.024474853 0.0083511264 Loop time of 0.0454046 on 1 procs for 1 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.1169700203491 -13.1169700203491 -13.1169700203491 Force two-norm initial, final = 455.22536 455.22536 Force max component initial, final = 262.82449 262.82449 Final line search alpha, max atom move = 7.2571192e-13 1.9073486e-10 Iterations, force evaluations = 1 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039689 | 0.039689 | 0.039689 | 0.0 | 87.41 Bond | 6.283e-06 | 6.283e-06 | 6.283e-06 | 0.0 | 0.01 Kspace | 0.00010272 | 0.00010272 | 0.00010272 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024069 | 0.0024069 | 0.0024069 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.817e-06 | 3.817e-06 | 3.817e-06 | 0.0 | 0.01 Other | | 0.003196 | | | 7.04 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407198 estimated absolute RMS force accuracy = 1.738776e-05 estimated relative force accuracy = 1.2075131e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 534 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 534 0.0016168897 -13.11697 2950865.7 2950865.7 2950865.7 0.01182026 0.024474514 0.0083503954 -13.11697 2950865.7 2950865.7 2950865.7 0.01182026 0.024474514 0.0083503954 551 0.0016709151 -13.11697 2950865.9 2950865.9 2950865.9 0.034677411 0.0067341134 -0.0045874856 -13.11697 2950865.9 2950865.9 2950865.9 0.034677411 0.0067341134 -0.0045874856 Loop time of 0.0374959 on 1 procs for 17 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.1169700203491 -13.1169700337471 -13.1169698950819 Force two-norm initial, final = 0.01032005 0.0099111876 Force max component initial, final = 0.0016168897 0.0016709151 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035027 | 0.035027 | 0.035027 | 0.0 | 93.42 Bond | 4.629e-06 | 4.629e-06 | 4.629e-06 | 0.0 | 0.01 Kspace | 8.9898e-05 | 8.9898e-05 | 8.9898e-05 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021845 | 0.0021845 | 0.0021845 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001897 | | | 0.51 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (-7.8743703e-07 -7.9139399e-07 -7.91394e-07) to (5.199544 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.8743703e-07 -7.8743702e-07 -7.91394e-07) to (5.199544 5.199544 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.8743703e-07 -7.8743702e-07 -7.8743703e-07) to (5.199544 5.199544 5.199544) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.8743703e-07 -7.8743702e-07 -7.8743703e-07) to (5.199544 5.199544 5.199544) with tilt (-5.6107292e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.8743703e-07 -7.8743702e-07 -7.8743703e-07) to (5.199544 5.199544 5.199544) with tilt (-5.6107292e-15 4.4170629e-15 5.7545622e-15) triclinic box = (-7.8743703e-07 -7.8743702e-07 -7.8743703e-07) to (5.199544 5.199544 5.199544) with tilt (-5.6107292e-15 4.4170629e-15 5.7257894e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412303 estimated absolute RMS force accuracy = 1.7429095e-05 estimated relative force accuracy = 1.2103836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0019655576 -13.14393 3061412.7 3061412.7 3061412.7 -0.010536191 0.021802846 0.043569744 -13.14393 3061412.7 3061412.7 3061412.7 -0.010536191 0.021802846 0.043569744 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8763488e-07 -7.8743702e-07 -7.8743703e-07) to (5.2008505 5.199544 5.199544) with tilt (-5.6107292e-15 4.4170629e-15 5.7257894e-15) triclinic box = (-7.8763488e-07 -7.8763487e-07 -7.8743703e-07) to (5.2008505 5.2008505 5.199544) with tilt (-5.6107292e-15 4.4170629e-15 5.7257894e-15) triclinic box = (-7.8763488e-07 -7.8763487e-07 -7.8763488e-07) to (5.2008505 5.2008505 5.2008505) with tilt (-5.6107292e-15 4.4170629e-15 5.7257894e-15) triclinic box = (-7.8763488e-07 -7.8763487e-07 -7.8763488e-07) to (5.2008505 5.2008505 5.2008505) with tilt (-5.6121389e-15 4.4170629e-15 5.7257894e-15) triclinic box = (-7.8763488e-07 -7.8763487e-07 -7.8763488e-07) to (5.2008505 5.2008505 5.2008505) with tilt (-5.6121389e-15 4.4181727e-15 5.7257894e-15) triclinic box = (-7.8763488e-07 -7.8763487e-07 -7.8763488e-07) to (5.2008505 5.2008505 5.2008505) with tilt (-5.6121389e-15 4.4181727e-15 5.7272281e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18412047 estimated absolute RMS force accuracy = 1.7427011e-05 estimated relative force accuracy = 1.2102389e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0019501332 -13.142591 3055781.6 3055781.7 3055781.6 -0.0096675421 0.022194058 0.049293529 -13.142591 3055781.6 3055781.7 3055781.6 -0.0096675421 0.022194058 0.049293529 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8783273e-07 -7.8763487e-07 -7.8763488e-07) to (5.2021569 5.2008505 5.2008505) with tilt (-5.6121389e-15 4.4181727e-15 5.7272281e-15) triclinic box = (-7.8783273e-07 -7.8783272e-07 -7.8763488e-07) to (5.2021569 5.2021569 5.2008505) with tilt (-5.6121389e-15 4.4181727e-15 5.7272281e-15) triclinic box = (-7.8783273e-07 -7.8783272e-07 -7.8783273e-07) to (5.2021569 5.2021569 5.2021569) with tilt (-5.6121389e-15 4.4181727e-15 5.7272281e-15) triclinic box = (-7.8783273e-07 -7.8783272e-07 -7.8783273e-07) to (5.2021569 5.2021569 5.2021569) with tilt (-5.6135486e-15 4.4181727e-15 5.7272281e-15) triclinic box = (-7.8783273e-07 -7.8783272e-07 -7.8783273e-07) to (5.2021569 5.2021569 5.2021569) with tilt (-5.6135486e-15 4.4192825e-15 5.7272281e-15) triclinic box = (-7.8783273e-07 -7.8783272e-07 -7.8783273e-07) to (5.2021569 5.2021569 5.2021569) with tilt (-5.6135486e-15 4.4192825e-15 5.7286667e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18411791 estimated absolute RMS force accuracy = 1.7424928e-05 estimated relative force accuracy = 1.2100943e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0019360888 -13.141287 3050156.1 3050156.2 3050156.2 0.069416615 0.058294463 0.081307299 -13.141287 3050156.1 3050156.2 3050156.2 0.069416615 0.058294463 0.081307299 Loop time of 7.845e-06 on 1 procs for 0 steps with 20 atoms 12.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.845e-06 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63024 ave 63024 max 63024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63024 Ave neighs/atom = 3151.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8803057e-07 -7.8783272e-07 -7.8783273e-07) to (5.2034633 5.2021569 5.2021569) with tilt (-5.6135486e-15 4.4192825e-15 5.7286667e-15) triclinic box = (-7.8803057e-07 -7.8803057e-07 -7.8783273e-07) to (5.2034633 5.2034633 5.2021569) with tilt (-5.6135486e-15 4.4192825e-15 5.7286667e-15) triclinic box = (-7.8803057e-07 -7.8803057e-07 -7.8803057e-07) to (5.2034633 5.2034633 5.2034633) with tilt (-5.6135486e-15 4.4192825e-15 5.7286667e-15) triclinic box = (-7.8803057e-07 -7.8803057e-07 -7.8803057e-07) to (5.2034633 5.2034633 5.2034633) with tilt (-5.6149583e-15 4.4192825e-15 5.7286667e-15) triclinic box = (-7.8803057e-07 -7.8803057e-07 -7.8803057e-07) to (5.2034633 5.2034633 5.2034633) with tilt (-5.6149583e-15 4.4203923e-15 5.7286667e-15) triclinic box = (-7.8803057e-07 -7.8803057e-07 -7.8803057e-07) to (5.2034633 5.2034633 5.2034633) with tilt (-5.6149583e-15 4.4203923e-15 5.7301053e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18411535 estimated absolute RMS force accuracy = 1.7422848e-05 estimated relative force accuracy = 1.2099498e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0019205467 -13.139947 3044547.1 3044547.1 3044547.1 -0.054736782 -0.051807774 -0.051249882 -13.139947 3044547.1 3044547.1 3044547.1 -0.054736782 -0.051807774 -0.051249882 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8822842e-07 -7.8803057e-07 -7.8803057e-07) to (5.2047697 5.2034633 5.2034633) with tilt (-5.6149583e-15 4.4203923e-15 5.7301053e-15) triclinic box = (-7.8822842e-07 -7.8822842e-07 -7.8803057e-07) to (5.2047697 5.2047697 5.2034633) with tilt (-5.6149583e-15 4.4203923e-15 5.7301053e-15) triclinic box = (-7.8822842e-07 -7.8822842e-07 -7.8822842e-07) to (5.2047697 5.2047697 5.2047697) with tilt (-5.6149583e-15 4.4203923e-15 5.7301053e-15) triclinic box = (-7.8822842e-07 -7.8822842e-07 -7.8822842e-07) to (5.2047697 5.2047697 5.2047697) with tilt (-5.6163681e-15 4.4203923e-15 5.7301053e-15) triclinic box = (-7.8822842e-07 -7.8822842e-07 -7.8822842e-07) to (5.2047697 5.2047697 5.2047697) with tilt (-5.6163681e-15 4.4215021e-15 5.7301053e-15) triclinic box = (-7.8822842e-07 -7.8822842e-07 -7.8822842e-07) to (5.2047697 5.2047697 5.2047697) with tilt (-5.6163681e-15 4.4215021e-15 5.731544e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1841128 estimated absolute RMS force accuracy = 1.7420769e-05 estimated relative force accuracy = 1.2098055e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0019070238 -13.138601 3038948.3 3038948.4 3038948.4 0.023884708 0.0095377738 -0.012531982 -13.138601 3038948.3 3038948.4 3038948.4 0.023884708 0.0095377738 -0.012531982 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8842627e-07 -7.8822842e-07 -7.8822842e-07) to (5.2060761 5.2047697 5.2047697) with tilt (-5.6163681e-15 4.4215021e-15 5.731544e-15) triclinic box = (-7.8842627e-07 -7.8842627e-07 -7.8822842e-07) to (5.2060761 5.2060761 5.2047697) with tilt (-5.6163681e-15 4.4215021e-15 5.731544e-15) triclinic box = (-7.8842627e-07 -7.8842627e-07 -7.8842627e-07) to (5.2060761 5.2060761 5.2060761) with tilt (-5.6163681e-15 4.4215021e-15 5.731544e-15) triclinic box = (-7.8842627e-07 -7.8842627e-07 -7.8842627e-07) to (5.2060761 5.2060761 5.2060761) with tilt (-5.6177778e-15 4.4215021e-15 5.731544e-15) triclinic box = (-7.8842627e-07 -7.8842627e-07 -7.8842627e-07) to (5.2060761 5.2060761 5.2060761) with tilt (-5.6177778e-15 4.422612e-15 5.731544e-15) triclinic box = (-7.8842627e-07 -7.8842627e-07 -7.8842627e-07) to (5.2060761 5.2060761 5.2060761) with tilt (-5.6177778e-15 4.422612e-15 5.7329826e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18411024 estimated absolute RMS force accuracy = 1.7418692e-05 estimated relative force accuracy = 1.2096612e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0018939416 -13.137274 3033355.9 3033355.8 3033355.8 -0.0036045893 0.0088395113 0.006276705 -13.137274 3033355.9 3033355.8 3033355.8 -0.0036045893 0.0088395113 0.006276705 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8862412e-07 -7.8842627e-07 -7.8842627e-07) to (5.2073826 5.2060761 5.2060761) with tilt (-5.6177778e-15 4.422612e-15 5.7329826e-15) triclinic box = (-7.8862412e-07 -7.8862412e-07 -7.8842627e-07) to (5.2073826 5.2073826 5.2060761) with tilt (-5.6177778e-15 4.422612e-15 5.7329826e-15) triclinic box = (-7.8862412e-07 -7.8862412e-07 -7.8862412e-07) to (5.2073826 5.2073826 5.2073826) with tilt (-5.6177778e-15 4.422612e-15 5.7329826e-15) triclinic box = (-7.8862412e-07 -7.8862412e-07 -7.8862412e-07) to (5.2073826 5.2073826 5.2073826) with tilt (-5.6191875e-15 4.422612e-15 5.7329826e-15) triclinic box = (-7.8862412e-07 -7.8862412e-07 -7.8862412e-07) to (5.2073826 5.2073826 5.2073826) with tilt (-5.6191875e-15 4.4237218e-15 5.7329826e-15) triclinic box = (-7.8862412e-07 -7.8862412e-07 -7.8862412e-07) to (5.2073826 5.2073826 5.2073826) with tilt (-5.6191875e-15 4.4237218e-15 5.7344213e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18410769 estimated absolute RMS force accuracy = 1.7416617e-05 estimated relative force accuracy = 1.2095171e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0018778313 -13.135948 3027776.2 3027776.2 3027776.2 0.029912451 0.018260744 0.0036226064 -13.135948 3027776.2 3027776.2 3027776.2 0.029912451 0.018260744 0.0036226064 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8882197e-07 -7.8862412e-07 -7.8862412e-07) to (5.208689 5.2073826 5.2073826) with tilt (-5.6191875e-15 4.4237218e-15 5.7344213e-15) triclinic box = (-7.8882197e-07 -7.8882196e-07 -7.8862412e-07) to (5.208689 5.208689 5.2073826) with tilt (-5.6191875e-15 4.4237218e-15 5.7344213e-15) triclinic box = (-7.8882197e-07 -7.8882196e-07 -7.8882197e-07) to (5.208689 5.208689 5.208689) with tilt (-5.6191875e-15 4.4237218e-15 5.7344213e-15) triclinic box = (-7.8882197e-07 -7.8882196e-07 -7.8882197e-07) to (5.208689 5.208689 5.208689) with tilt (-5.6205973e-15 4.4237218e-15 5.7344213e-15) triclinic box = (-7.8882197e-07 -7.8882196e-07 -7.8882197e-07) to (5.208689 5.208689 5.208689) with tilt (-5.6205973e-15 4.4248316e-15 5.7344213e-15) triclinic box = (-7.8882197e-07 -7.8882196e-07 -7.8882197e-07) to (5.208689 5.208689 5.208689) with tilt (-5.6205973e-15 4.4248316e-15 5.7358599e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18410513 estimated absolute RMS force accuracy = 1.7414544e-05 estimated relative force accuracy = 1.2093732e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0018637406 -13.134583 3022214.1 3022214.1 3022214.1 -0.023793214 -0.013718811 -0.029788332 -13.134583 3022214.1 3022214.1 3022214.1 -0.023793214 -0.013718811 -0.029788332 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8901982e-07 -7.8882196e-07 -7.8882197e-07) to (5.2099954 5.208689 5.208689) with tilt (-5.6205973e-15 4.4248316e-15 5.7358599e-15) triclinic box = (-7.8901982e-07 -7.8901981e-07 -7.8882197e-07) to (5.2099954 5.2099954 5.208689) with tilt (-5.6205973e-15 4.4248316e-15 5.7358599e-15) triclinic box = (-7.8901982e-07 -7.8901981e-07 -7.8901982e-07) to (5.2099954 5.2099954 5.2099954) with tilt (-5.6205973e-15 4.4248316e-15 5.7358599e-15) triclinic box = (-7.8901982e-07 -7.8901981e-07 -7.8901982e-07) to (5.2099954 5.2099954 5.2099954) with tilt (-5.622007e-15 4.4248316e-15 5.7358599e-15) triclinic box = (-7.8901982e-07 -7.8901981e-07 -7.8901982e-07) to (5.2099954 5.2099954 5.2099954) with tilt (-5.622007e-15 4.4259414e-15 5.7358599e-15) triclinic box = (-7.8901982e-07 -7.8901981e-07 -7.8901982e-07) to (5.2099954 5.2099954 5.2099954) with tilt (-5.622007e-15 4.4259414e-15 5.7372985e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18410258 estimated absolute RMS force accuracy = 1.7412473e-05 estimated relative force accuracy = 1.2092293e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0018488182 -13.133249 3016659 3016659 3016659 -0.017042132 -0.029885623 0.01646768 -13.133249 3016659 3016659 3016659 -0.017042132 -0.029885623 0.01646768 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8921767e-07 -7.8901981e-07 -7.8901982e-07) to (5.2113018 5.2099954 5.2099954) with tilt (-5.622007e-15 4.4259414e-15 5.7372985e-15) triclinic box = (-7.8921767e-07 -7.8921766e-07 -7.8901982e-07) to (5.2113018 5.2113018 5.2099954) with tilt (-5.622007e-15 4.4259414e-15 5.7372985e-15) triclinic box = (-7.8921767e-07 -7.8921766e-07 -7.8921767e-07) to (5.2113018 5.2113018 5.2113018) with tilt (-5.622007e-15 4.4259414e-15 5.7372985e-15) triclinic box = (-7.8921767e-07 -7.8921766e-07 -7.8921767e-07) to (5.2113018 5.2113018 5.2113018) with tilt (-5.6234167e-15 4.4259414e-15 5.7372985e-15) triclinic box = (-7.8921767e-07 -7.8921766e-07 -7.8921767e-07) to (5.2113018 5.2113018 5.2113018) with tilt (-5.6234167e-15 4.4270512e-15 5.7372985e-15) triclinic box = (-7.8921767e-07 -7.8921766e-07 -7.8921767e-07) to (5.2113018 5.2113018 5.2113018) with tilt (-5.6234167e-15 4.4270512e-15 5.7387372e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18410002 estimated absolute RMS force accuracy = 1.7410404e-05 estimated relative force accuracy = 1.2090856e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0018327926 -13.13192 3011113.6 3011113.6 3011113.7 0.017878792 0.04075657 0.016965162 -13.13192 3011113.6 3011113.6 3011113.7 0.017878792 0.04075657 0.016965162 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8941551e-07 -7.8921766e-07 -7.8921767e-07) to (5.2126082 5.2113018 5.2113018) with tilt (-5.6234167e-15 4.4270512e-15 5.7387372e-15) triclinic box = (-7.8941551e-07 -7.8941551e-07 -7.8921767e-07) to (5.2126082 5.2126082 5.2113018) with tilt (-5.6234167e-15 4.4270512e-15 5.7387372e-15) triclinic box = (-7.8941551e-07 -7.8941551e-07 -7.8941551e-07) to (5.2126082 5.2126082 5.2126082) with tilt (-5.6234167e-15 4.4270512e-15 5.7387372e-15) triclinic box = (-7.8941551e-07 -7.8941551e-07 -7.8941551e-07) to (5.2126082 5.2126082 5.2126082) with tilt (-5.6248265e-15 4.4270512e-15 5.7387372e-15) triclinic box = (-7.8941551e-07 -7.8941551e-07 -7.8941551e-07) to (5.2126082 5.2126082 5.2126082) with tilt (-5.6248265e-15 4.428161e-15 5.7387372e-15) triclinic box = (-7.8941551e-07 -7.8941551e-07 -7.8941551e-07) to (5.2126082 5.2126082 5.2126082) with tilt (-5.6248265e-15 4.428161e-15 5.7401758e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18409747 estimated absolute RMS force accuracy = 1.7408336e-05 estimated relative force accuracy = 1.208942e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0018193781 -13.130556 3005582.4 3005582.4 3005582.4 0.044777442 0.0084717884 -0.005859653 -13.130556 3005582.4 3005582.4 3005582.4 0.044777442 0.0084717884 -0.005859653 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8961336e-07 -7.8941551e-07 -7.8941551e-07) to (5.2139146 5.2126082 5.2126082) with tilt (-5.6248265e-15 4.428161e-15 5.7401758e-15) triclinic box = (-7.8961336e-07 -7.8961336e-07 -7.8941551e-07) to (5.2139146 5.2139146 5.2126082) with tilt (-5.6248265e-15 4.428161e-15 5.7401758e-15) triclinic box = (-7.8961336e-07 -7.8961336e-07 -7.8961336e-07) to (5.2139146 5.2139146 5.2139146) with tilt (-5.6248265e-15 4.428161e-15 5.7401758e-15) triclinic box = (-7.8961336e-07 -7.8961336e-07 -7.8961336e-07) to (5.2139146 5.2139146 5.2139146) with tilt (-5.6262362e-15 4.428161e-15 5.7401758e-15) triclinic box = (-7.8961336e-07 -7.8961336e-07 -7.8961336e-07) to (5.2139146 5.2139146 5.2139146) with tilt (-5.6262362e-15 4.4292708e-15 5.7401758e-15) triclinic box = (-7.8961336e-07 -7.8961336e-07 -7.8961336e-07) to (5.2139146 5.2139146 5.2139146) with tilt (-5.6262362e-15 4.4292708e-15 5.7416145e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18409492 estimated absolute RMS force accuracy = 1.740627e-05 estimated relative force accuracy = 1.2087986e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0018045075 -13.129205 3000064.1 3000064.1 3000064.1 0.032646494 -0.0028537803 -0.046361245 -13.129205 3000064.1 3000064.1 3000064.1 0.032646494 -0.0028537803 -0.046361245 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62832 Ave neighs/atom = 3141.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8981121e-07 -7.8961336e-07 -7.8961336e-07) to (5.2152211 5.2139146 5.2139146) with tilt (-5.6262362e-15 4.4292708e-15 5.7416145e-15) triclinic box = (-7.8981121e-07 -7.8981121e-07 -7.8961336e-07) to (5.2152211 5.2152211 5.2139146) with tilt (-5.6262362e-15 4.4292708e-15 5.7416145e-15) triclinic box = (-7.8981121e-07 -7.8981121e-07 -7.8981121e-07) to (5.2152211 5.2152211 5.2152211) with tilt (-5.6262362e-15 4.4292708e-15 5.7416145e-15) triclinic box = (-7.8981121e-07 -7.8981121e-07 -7.8981121e-07) to (5.2152211 5.2152211 5.2152211) with tilt (-5.6276459e-15 4.4292708e-15 5.7416145e-15) triclinic box = (-7.8981121e-07 -7.8981121e-07 -7.8981121e-07) to (5.2152211 5.2152211 5.2152211) with tilt (-5.6276459e-15 4.4303807e-15 5.7416145e-15) triclinic box = (-7.8981121e-07 -7.8981121e-07 -7.8981121e-07) to (5.2152211 5.2152211 5.2152211) with tilt (-5.6276459e-15 4.4303807e-15 5.7430531e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18409237 estimated absolute RMS force accuracy = 1.7404206e-05 estimated relative force accuracy = 1.2086552e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0017893557 -13.12786 2994553 2994552.9 2994553 -0.022839491 -0.0033778046 -0.024387612 -13.12786 2994553 2994552.9 2994553 -0.022839491 -0.0033778046 -0.024387612 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62736 ave 62736 max 62736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62736 Ave neighs/atom = 3136.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9000906e-07 -7.8981121e-07 -7.8981121e-07) to (5.2165275 5.2152211 5.2152211) with tilt (-5.6276459e-15 4.4303807e-15 5.7430531e-15) triclinic box = (-7.9000906e-07 -7.9000906e-07 -7.8981121e-07) to (5.2165275 5.2165275 5.2152211) with tilt (-5.6276459e-15 4.4303807e-15 5.7430531e-15) triclinic box = (-7.9000906e-07 -7.9000906e-07 -7.9000906e-07) to (5.2165275 5.2165275 5.2165275) with tilt (-5.6276459e-15 4.4303807e-15 5.7430531e-15) triclinic box = (-7.9000906e-07 -7.9000906e-07 -7.9000906e-07) to (5.2165275 5.2165275 5.2165275) with tilt (-5.6290557e-15 4.4303807e-15 5.7430531e-15) triclinic box = (-7.9000906e-07 -7.9000906e-07 -7.9000906e-07) to (5.2165275 5.2165275 5.2165275) with tilt (-5.6290557e-15 4.4314905e-15 5.7430531e-15) triclinic box = (-7.9000906e-07 -7.9000906e-07 -7.9000906e-07) to (5.2165275 5.2165275 5.2165275) with tilt (-5.6290557e-15 4.4314905e-15 5.7444917e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18408982 estimated absolute RMS force accuracy = 1.7402144e-05 estimated relative force accuracy = 1.208512e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0017743102 -13.126506 2989052.5 2989052.6 2989052.5 -0.022153302 -0.032707989 -0.065687297 -13.126506 2989052.5 2989052.6 2989052.5 -0.022153302 -0.032707989 -0.065687297 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62736 ave 62736 max 62736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62736 Ave neighs/atom = 3136.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9020691e-07 -7.9000906e-07 -7.9000906e-07) to (5.2178339 5.2165275 5.2165275) with tilt (-5.6290557e-15 4.4314905e-15 5.7444917e-15) triclinic box = (-7.9020691e-07 -7.902069e-07 -7.9000906e-07) to (5.2178339 5.2178339 5.2165275) with tilt (-5.6290557e-15 4.4314905e-15 5.7444917e-15) triclinic box = (-7.9020691e-07 -7.902069e-07 -7.9020691e-07) to (5.2178339 5.2178339 5.2178339) with tilt (-5.6290557e-15 4.4314905e-15 5.7444917e-15) triclinic box = (-7.9020691e-07 -7.902069e-07 -7.9020691e-07) to (5.2178339 5.2178339 5.2178339) with tilt (-5.6304654e-15 4.4314905e-15 5.7444917e-15) triclinic box = (-7.9020691e-07 -7.902069e-07 -7.9020691e-07) to (5.2178339 5.2178339 5.2178339) with tilt (-5.6304654e-15 4.4326003e-15 5.7444917e-15) triclinic box = (-7.9020691e-07 -7.902069e-07 -7.9020691e-07) to (5.2178339 5.2178339 5.2178339) with tilt (-5.6304654e-15 4.4326003e-15 5.7459304e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18408727 estimated absolute RMS force accuracy = 1.7400084e-05 estimated relative force accuracy = 1.208369e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0017591882 -13.125147 2983566.1 2983566.2 2983566.2 -0.059556136 -0.032701073 -0.026353021 -13.125147 2983566.1 2983566.2 2983566.2 -0.059556136 -0.032701073 -0.026353021 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62736 ave 62736 max 62736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62736 Ave neighs/atom = 3136.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9040476e-07 -7.902069e-07 -7.9020691e-07) to (5.2191403 5.2178339 5.2178339) with tilt (-5.6304654e-15 4.4326003e-15 5.7459304e-15) triclinic box = (-7.9040476e-07 -7.9040475e-07 -7.9020691e-07) to (5.2191403 5.2191403 5.2178339) with tilt (-5.6304654e-15 4.4326003e-15 5.7459304e-15) triclinic box = (-7.9040476e-07 -7.9040475e-07 -7.9040476e-07) to (5.2191403 5.2191403 5.2191403) with tilt (-5.6304654e-15 4.4326003e-15 5.7459304e-15) triclinic box = (-7.9040476e-07 -7.9040475e-07 -7.9040476e-07) to (5.2191403 5.2191403 5.2191403) with tilt (-5.6318751e-15 4.4326003e-15 5.7459304e-15) triclinic box = (-7.9040476e-07 -7.9040475e-07 -7.9040476e-07) to (5.2191403 5.2191403 5.2191403) with tilt (-5.6318751e-15 4.4337101e-15 5.7459304e-15) triclinic box = (-7.9040476e-07 -7.9040475e-07 -7.9040476e-07) to (5.2191403 5.2191403 5.2191403) with tilt (-5.6318751e-15 4.4337101e-15 5.747369e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18408472 estimated absolute RMS force accuracy = 1.7398025e-05 estimated relative force accuracy = 1.208226e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0017457462 -13.123779 2978090.8 2978090.9 2978090.9 -0.0090131132 -0.016629595 -0.037786331 -13.123779 2978090.8 2978090.9 2978090.9 -0.0090131132 -0.016629595 -0.037786331 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62640 ave 62640 max 62640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62640 Ave neighs/atom = 3132 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.906026e-07 -7.9040475e-07 -7.9040476e-07) to (5.2204467 5.2191403 5.2191403) with tilt (-5.6318751e-15 4.4337101e-15 5.747369e-15) triclinic box = (-7.906026e-07 -7.906026e-07 -7.9040476e-07) to (5.2204467 5.2204467 5.2191403) with tilt (-5.6318751e-15 4.4337101e-15 5.747369e-15) triclinic box = (-7.906026e-07 -7.906026e-07 -7.9060261e-07) to (5.2204467 5.2204467 5.2204467) with tilt (-5.6318751e-15 4.4337101e-15 5.747369e-15) triclinic box = (-7.906026e-07 -7.906026e-07 -7.9060261e-07) to (5.2204467 5.2204467 5.2204467) with tilt (-5.6332848e-15 4.4337101e-15 5.747369e-15) triclinic box = (-7.906026e-07 -7.906026e-07 -7.9060261e-07) to (5.2204467 5.2204467 5.2204467) with tilt (-5.6332848e-15 4.4348199e-15 5.747369e-15) triclinic box = (-7.906026e-07 -7.906026e-07 -7.9060261e-07) to (5.2204467 5.2204467 5.2204467) with tilt (-5.6332848e-15 4.4348199e-15 5.7488077e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18408217 estimated absolute RMS force accuracy = 1.7395969e-05 estimated relative force accuracy = 1.2080832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0017294406 -13.122435 2972621.9 2972621.8 2972621.8 -0.010852467 0.048605435 0.047363775 -13.122435 2972621.9 2972621.8 2972621.8 -0.010852467 0.048605435 0.047363775 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9080045e-07 -7.906026e-07 -7.9060261e-07) to (5.2217532 5.2204467 5.2204467) with tilt (-5.6332848e-15 4.4348199e-15 5.7488077e-15) triclinic box = (-7.9080045e-07 -7.9080045e-07 -7.9060261e-07) to (5.2217532 5.2217532 5.2204467) with tilt (-5.6332848e-15 4.4348199e-15 5.7488077e-15) triclinic box = (-7.9080045e-07 -7.9080045e-07 -7.9080045e-07) to (5.2217532 5.2217532 5.2217532) with tilt (-5.6332848e-15 4.4348199e-15 5.7488077e-15) triclinic box = (-7.9080045e-07 -7.9080045e-07 -7.9080045e-07) to (5.2217532 5.2217532 5.2217532) with tilt (-5.6346946e-15 4.4348199e-15 5.7488077e-15) triclinic box = (-7.9080045e-07 -7.9080045e-07 -7.9080045e-07) to (5.2217532 5.2217532 5.2217532) with tilt (-5.6346946e-15 4.4359297e-15 5.7488077e-15) triclinic box = (-7.9080045e-07 -7.9080045e-07 -7.9080045e-07) to (5.2217532 5.2217532 5.2217532) with tilt (-5.6346946e-15 4.4359297e-15 5.7502463e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407962 estimated absolute RMS force accuracy = 1.7393914e-05 estimated relative force accuracy = 1.2079405e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0017158031 -13.121059 2967169.1 2967169.1 2967169.2 0.0030702396 -0.020943067 -0.020490496 -13.121059 2967169.1 2967169.1 2967169.2 0.0030702396 -0.020943067 -0.020490496 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.909983e-07 -7.9080045e-07 -7.9080045e-07) to (5.2230596 5.2217532 5.2217532) with tilt (-5.6346946e-15 4.4359297e-15 5.7502463e-15) triclinic box = (-7.909983e-07 -7.909983e-07 -7.9080045e-07) to (5.2230596 5.2230596 5.2217532) with tilt (-5.6346946e-15 4.4359297e-15 5.7502463e-15) triclinic box = (-7.909983e-07 -7.909983e-07 -7.909983e-07) to (5.2230596 5.2230596 5.2230596) with tilt (-5.6346946e-15 4.4359297e-15 5.7502463e-15) triclinic box = (-7.909983e-07 -7.909983e-07 -7.909983e-07) to (5.2230596 5.2230596 5.2230596) with tilt (-5.6361043e-15 4.4359297e-15 5.7502463e-15) triclinic box = (-7.909983e-07 -7.909983e-07 -7.909983e-07) to (5.2230596 5.2230596 5.2230596) with tilt (-5.6361043e-15 4.4370396e-15 5.7502463e-15) triclinic box = (-7.909983e-07 -7.909983e-07 -7.909983e-07) to (5.2230596 5.2230596 5.2230596) with tilt (-5.6361043e-15 4.4370396e-15 5.751685e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407707 estimated absolute RMS force accuracy = 1.7391861e-05 estimated relative force accuracy = 1.2077979e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0017009958 -13.119696 2961724.3 2961724.3 2961724.3 -0.027621706 -0.024137528 -0.007093009 -13.119696 2961724.3 2961724.3 2961724.3 -0.027621706 -0.024137528 -0.007093009 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9119615e-07 -7.909983e-07 -7.909983e-07) to (5.224366 5.2230596 5.2230596) with tilt (-5.6361043e-15 4.4370396e-15 5.751685e-15) triclinic box = (-7.9119615e-07 -7.9119615e-07 -7.909983e-07) to (5.224366 5.224366 5.2230596) with tilt (-5.6361043e-15 4.4370396e-15 5.751685e-15) triclinic box = (-7.9119615e-07 -7.9119615e-07 -7.9119615e-07) to (5.224366 5.224366 5.224366) with tilt (-5.6361043e-15 4.4370396e-15 5.751685e-15) triclinic box = (-7.9119615e-07 -7.9119615e-07 -7.9119615e-07) to (5.224366 5.224366 5.224366) with tilt (-5.637514e-15 4.4370396e-15 5.751685e-15) triclinic box = (-7.9119615e-07 -7.9119615e-07 -7.9119615e-07) to (5.224366 5.224366 5.224366) with tilt (-5.637514e-15 4.4381494e-15 5.751685e-15) triclinic box = (-7.9119615e-07 -7.9119615e-07 -7.9119615e-07) to (5.224366 5.224366 5.224366) with tilt (-5.637514e-15 4.4381494e-15 5.7531236e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407452 estimated absolute RMS force accuracy = 1.738981e-05 estimated relative force accuracy = 1.2076554e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0016863705 -13.118325 2956291.6 2956291.6 2956291.6 0.034170333 -0.041507122 0.030637101 -13.118325 2956291.6 2956291.6 2956291.6 0.034170333 -0.041507122 0.030637101 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.91394e-07 -7.9119615e-07 -7.9119615e-07) to (5.2256724 5.224366 5.224366) with tilt (-5.637514e-15 4.4381494e-15 5.7531236e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.9119615e-07) to (5.2256724 5.2256724 5.224366) with tilt (-5.637514e-15 4.4381494e-15 5.7531236e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.637514e-15 4.4381494e-15 5.7531236e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4381494e-15 5.7531236e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7531236e-15) triclinic box = (-7.91394e-07 -7.9139399e-07 -7.91394e-07) to (5.2256724 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407198 estimated absolute RMS force accuracy = 1.738776e-05 estimated relative force accuracy = 1.2075131e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0016709151 -13.11697 2950865.9 2950865.9 2950865.9 0.034677304 0.0067337966 -0.0045875911 -13.11697 2950865.9 2950865.9 2950865.9 0.034677304 0.0067337966 -0.0045875911 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9159185e-07 -7.9139399e-07 -7.91394e-07) to (5.2269788 5.2256724 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.9159185e-07 -7.9159184e-07 -7.91394e-07) to (5.2269788 5.2269788 5.2256724) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.9159185e-07 -7.9159184e-07 -7.9159185e-07) to (5.2269788 5.2269788 5.2269788) with tilt (-5.6389238e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.9159185e-07 -7.9159184e-07 -7.9159185e-07) to (5.2269788 5.2269788 5.2269788) with tilt (-5.6403335e-15 4.4392592e-15 5.7545622e-15) triclinic box = (-7.9159185e-07 -7.9159184e-07 -7.9159185e-07) to (5.2269788 5.2269788 5.2269788) with tilt (-5.6403335e-15 4.440369e-15 5.7545622e-15) triclinic box = (-7.9159185e-07 -7.9159184e-07 -7.9159185e-07) to (5.2269788 5.2269788 5.2269788) with tilt (-5.6403335e-15 4.440369e-15 5.7560009e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18406943 estimated absolute RMS force accuracy = 1.7385713e-05 estimated relative force accuracy = 1.2073709e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0016564595 -13.115572 2945455 2945455 2945455 0.018681564 -0.0070223734 -0.028351944 -13.115572 2945455 2945455 2945455 0.018681564 -0.0070223734 -0.028351944 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.917897e-07 -7.9159184e-07 -7.9159185e-07) to (5.2282852 5.2269788 5.2269788) with tilt (-5.6403335e-15 4.440369e-15 5.7560009e-15) triclinic box = (-7.917897e-07 -7.9178969e-07 -7.9159185e-07) to (5.2282852 5.2282852 5.2269788) with tilt (-5.6403335e-15 4.440369e-15 5.7560009e-15) triclinic box = (-7.917897e-07 -7.9178969e-07 -7.917897e-07) to (5.2282852 5.2282852 5.2282852) with tilt (-5.6403335e-15 4.440369e-15 5.7560009e-15) triclinic box = (-7.917897e-07 -7.9178969e-07 -7.917897e-07) to (5.2282852 5.2282852 5.2282852) with tilt (-5.6417432e-15 4.440369e-15 5.7560009e-15) triclinic box = (-7.917897e-07 -7.9178969e-07 -7.917897e-07) to (5.2282852 5.2282852 5.2282852) with tilt (-5.6417432e-15 4.4414788e-15 5.7560009e-15) triclinic box = (-7.917897e-07 -7.9178969e-07 -7.917897e-07) to (5.2282852 5.2282852 5.2282852) with tilt (-5.6417432e-15 4.4414788e-15 5.7574395e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18406688 estimated absolute RMS force accuracy = 1.7383667e-05 estimated relative force accuracy = 1.2072288e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0016426624 -13.114213 2940052.7 2940052.7 2940052.7 0.047211043 0.070933893 0.037479213 -13.114213 2940052.7 2940052.7 2940052.7 0.047211043 0.070933893 0.037479213 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9198754e-07 -7.9178969e-07 -7.917897e-07) to (5.2295917 5.2282852 5.2282852) with tilt (-5.6417432e-15 4.4414788e-15 5.7574395e-15) triclinic box = (-7.9198754e-07 -7.9198754e-07 -7.917897e-07) to (5.2295917 5.2295917 5.2282852) with tilt (-5.6417432e-15 4.4414788e-15 5.7574395e-15) triclinic box = (-7.9198754e-07 -7.9198754e-07 -7.9198754e-07) to (5.2295917 5.2295917 5.2295917) with tilt (-5.6417432e-15 4.4414788e-15 5.7574395e-15) triclinic box = (-7.9198754e-07 -7.9198754e-07 -7.9198754e-07) to (5.2295917 5.2295917 5.2295917) with tilt (-5.643153e-15 4.4414788e-15 5.7574395e-15) triclinic box = (-7.9198754e-07 -7.9198754e-07 -7.9198754e-07) to (5.2295917 5.2295917 5.2295917) with tilt (-5.643153e-15 4.4425886e-15 5.7574395e-15) triclinic box = (-7.9198754e-07 -7.9198754e-07 -7.9198754e-07) to (5.2295917 5.2295917 5.2295917) with tilt (-5.643153e-15 4.4425886e-15 5.7588782e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18406434 estimated absolute RMS force accuracy = 1.7381623e-05 estimated relative force accuracy = 1.2070869e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0016272779 -13.112835 2934663.6 2934663.6 2934663.6 0.055387268 0.025342998 0.019411218 -13.112835 2934663.6 2934663.6 2934663.6 0.055387268 0.025342998 0.019411218 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9218539e-07 -7.9198754e-07 -7.9198754e-07) to (5.2308981 5.2295917 5.2295917) with tilt (-5.643153e-15 4.4425886e-15 5.7588782e-15) triclinic box = (-7.9218539e-07 -7.9218539e-07 -7.9198754e-07) to (5.2308981 5.2308981 5.2295917) with tilt (-5.643153e-15 4.4425886e-15 5.7588782e-15) triclinic box = (-7.9218539e-07 -7.9218539e-07 -7.9218539e-07) to (5.2308981 5.2308981 5.2308981) with tilt (-5.643153e-15 4.4425886e-15 5.7588782e-15) triclinic box = (-7.9218539e-07 -7.9218539e-07 -7.9218539e-07) to (5.2308981 5.2308981 5.2308981) with tilt (-5.6445627e-15 4.4425886e-15 5.7588782e-15) triclinic box = (-7.9218539e-07 -7.9218539e-07 -7.9218539e-07) to (5.2308981 5.2308981 5.2308981) with tilt (-5.6445627e-15 4.4436984e-15 5.7588782e-15) triclinic box = (-7.9218539e-07 -7.9218539e-07 -7.9218539e-07) to (5.2308981 5.2308981 5.2308981) with tilt (-5.6445627e-15 4.4436984e-15 5.7603168e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18406179 estimated absolute RMS force accuracy = 1.7379581e-05 estimated relative force accuracy = 1.2069451e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0016133515 -13.111446 2929285.5 2929285.5 2929285.5 -0.00053252192 -0.028286785 -0.039093171 -13.111446 2929285.5 2929285.5 2929285.5 -0.00053252192 -0.028286785 -0.039093171 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9238324e-07 -7.9218539e-07 -7.9218539e-07) to (5.2322045 5.2308981 5.2308981) with tilt (-5.6445627e-15 4.4436984e-15 5.7603168e-15) triclinic box = (-7.9238324e-07 -7.9238324e-07 -7.9218539e-07) to (5.2322045 5.2322045 5.2308981) with tilt (-5.6445627e-15 4.4436984e-15 5.7603168e-15) triclinic box = (-7.9238324e-07 -7.9238324e-07 -7.9238324e-07) to (5.2322045 5.2322045 5.2322045) with tilt (-5.6445627e-15 4.4436984e-15 5.7603168e-15) triclinic box = (-7.9238324e-07 -7.9238324e-07 -7.9238324e-07) to (5.2322045 5.2322045 5.2322045) with tilt (-5.6459724e-15 4.4436984e-15 5.7603168e-15) triclinic box = (-7.9238324e-07 -7.9238324e-07 -7.9238324e-07) to (5.2322045 5.2322045 5.2322045) with tilt (-5.6459724e-15 4.4448083e-15 5.7603168e-15) triclinic box = (-7.9238324e-07 -7.9238324e-07 -7.9238324e-07) to (5.2322045 5.2322045 5.2322045) with tilt (-5.6459724e-15 4.4448083e-15 5.7617554e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18405925 estimated absolute RMS force accuracy = 1.737754e-05 estimated relative force accuracy = 1.2068034e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0015983001 -13.11008 2923915.9 2923915.9 2923915.9 -0.00037850614 -0.037223828 -0.0017192683 -13.11008 2923915.9 2923915.9 2923915.9 -0.00037850614 -0.037223828 -0.0017192683 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9258109e-07 -7.9238324e-07 -7.9238324e-07) to (5.2335109 5.2322045 5.2322045) with tilt (-5.6459724e-15 4.4448083e-15 5.7617554e-15) triclinic box = (-7.9258109e-07 -7.9258109e-07 -7.9238324e-07) to (5.2335109 5.2335109 5.2322045) with tilt (-5.6459724e-15 4.4448083e-15 5.7617554e-15) triclinic box = (-7.9258109e-07 -7.9258109e-07 -7.9258109e-07) to (5.2335109 5.2335109 5.2335109) with tilt (-5.6459724e-15 4.4448083e-15 5.7617554e-15) triclinic box = (-7.9258109e-07 -7.9258109e-07 -7.9258109e-07) to (5.2335109 5.2335109 5.2335109) with tilt (-5.6473822e-15 4.4448083e-15 5.7617554e-15) triclinic box = (-7.9258109e-07 -7.9258109e-07 -7.9258109e-07) to (5.2335109 5.2335109 5.2335109) with tilt (-5.6473822e-15 4.4459181e-15 5.7617554e-15) triclinic box = (-7.9258109e-07 -7.9258109e-07 -7.9258109e-07) to (5.2335109 5.2335109 5.2335109) with tilt (-5.6473822e-15 4.4459181e-15 5.7631941e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18405671 estimated absolute RMS force accuracy = 1.7375502e-05 estimated relative force accuracy = 1.2066618e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0015848203 -13.108689 2918560.6 2918560.7 2918560.6 -0.0068985608 0.0062710543 0.015980985 -13.108689 2918560.6 2918560.7 2918560.6 -0.0068985608 0.0062710543 0.015980985 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9277894e-07 -7.9258109e-07 -7.9258109e-07) to (5.2348173 5.2335109 5.2335109) with tilt (-5.6473822e-15 4.4459181e-15 5.7631941e-15) triclinic box = (-7.9277894e-07 -7.9277893e-07 -7.9258109e-07) to (5.2348173 5.2348173 5.2335109) with tilt (-5.6473822e-15 4.4459181e-15 5.7631941e-15) triclinic box = (-7.9277894e-07 -7.9277893e-07 -7.9277894e-07) to (5.2348173 5.2348173 5.2348173) with tilt (-5.6473822e-15 4.4459181e-15 5.7631941e-15) triclinic box = (-7.9277894e-07 -7.9277893e-07 -7.9277894e-07) to (5.2348173 5.2348173 5.2348173) with tilt (-5.6487919e-15 4.4459181e-15 5.7631941e-15) triclinic box = (-7.9277894e-07 -7.9277893e-07 -7.9277894e-07) to (5.2348173 5.2348173 5.2348173) with tilt (-5.6487919e-15 4.4470279e-15 5.7631941e-15) triclinic box = (-7.9277894e-07 -7.9277893e-07 -7.9277894e-07) to (5.2348173 5.2348173 5.2348173) with tilt (-5.6487919e-15 4.4470279e-15 5.7646327e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18405416 estimated absolute RMS force accuracy = 1.7373465e-05 estimated relative force accuracy = 1.2065204e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0015704569 -13.107303 2913213.5 2913213.5 2913213.5 0.020568211 0.039977092 0.01390739 -13.107303 2913213.5 2913213.5 2913213.5 0.020568211 0.039977092 0.01390739 Loop time of 6.82e-07 on 1 procs for 0 steps with 20 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9297679e-07 -7.9277893e-07 -7.9277894e-07) to (5.2361238 5.2348173 5.2348173) with tilt (-5.6487919e-15 4.4470279e-15 5.7646327e-15) triclinic box = (-7.9297679e-07 -7.9297678e-07 -7.9277894e-07) to (5.2361238 5.2361238 5.2348173) with tilt (-5.6487919e-15 4.4470279e-15 5.7646327e-15) triclinic box = (-7.9297679e-07 -7.9297678e-07 -7.9297679e-07) to (5.2361238 5.2361238 5.2361238) with tilt (-5.6487919e-15 4.4470279e-15 5.7646327e-15) triclinic box = (-7.9297679e-07 -7.9297678e-07 -7.9297679e-07) to (5.2361238 5.2361238 5.2361238) with tilt (-5.6502016e-15 4.4470279e-15 5.7646327e-15) triclinic box = (-7.9297679e-07 -7.9297678e-07 -7.9297679e-07) to (5.2361238 5.2361238 5.2361238) with tilt (-5.6502016e-15 4.4481377e-15 5.7646327e-15) triclinic box = (-7.9297679e-07 -7.9297678e-07 -7.9297679e-07) to (5.2361238 5.2361238 5.2361238) with tilt (-5.6502016e-15 4.4481377e-15 5.7660714e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18405162 estimated absolute RMS force accuracy = 1.737143e-05 estimated relative force accuracy = 1.206379e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0015535917 -13.105912 2907874.9 2907874.9 2907875 -0.022654474 -0.038138937 0.015616848 -13.105912 2907874.9 2907874.9 2907875 -0.022654474 -0.038138937 0.015616848 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9317464e-07 -7.9297678e-07 -7.9297679e-07) to (5.2374302 5.2361238 5.2361238) with tilt (-5.6502016e-15 4.4481377e-15 5.7660714e-15) triclinic box = (-7.9317464e-07 -7.9317463e-07 -7.9297679e-07) to (5.2374302 5.2374302 5.2361238) with tilt (-5.6502016e-15 4.4481377e-15 5.7660714e-15) triclinic box = (-7.9317464e-07 -7.9317463e-07 -7.9317464e-07) to (5.2374302 5.2374302 5.2374302) with tilt (-5.6502016e-15 4.4481377e-15 5.7660714e-15) triclinic box = (-7.9317464e-07 -7.9317463e-07 -7.9317464e-07) to (5.2374302 5.2374302 5.2374302) with tilt (-5.6516114e-15 4.4481377e-15 5.7660714e-15) triclinic box = (-7.9317464e-07 -7.9317463e-07 -7.9317464e-07) to (5.2374302 5.2374302 5.2374302) with tilt (-5.6516114e-15 4.4492475e-15 5.7660714e-15) triclinic box = (-7.9317464e-07 -7.9317463e-07 -7.9317464e-07) to (5.2374302 5.2374302 5.2374302) with tilt (-5.6516114e-15 4.4492475e-15 5.76751e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18404908 estimated absolute RMS force accuracy = 1.7369397e-05 estimated relative force accuracy = 1.2062378e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0015399993 -13.104527 2902549.6 2902549.6 2902549.6 0.011989351 -0.016954853 -0.025850566 -13.104527 2902549.6 2902549.6 2902549.6 0.011989351 -0.016954853 -0.025850566 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9337248e-07 -7.9317463e-07 -7.9317464e-07) to (5.2387366 5.2374302 5.2374302) with tilt (-5.6516114e-15 4.4492475e-15 5.76751e-15) triclinic box = (-7.9337248e-07 -7.9337248e-07 -7.9317464e-07) to (5.2387366 5.2387366 5.2374302) with tilt (-5.6516114e-15 4.4492475e-15 5.76751e-15) triclinic box = (-7.9337248e-07 -7.9337248e-07 -7.9337248e-07) to (5.2387366 5.2387366 5.2387366) with tilt (-5.6516114e-15 4.4492475e-15 5.76751e-15) triclinic box = (-7.9337248e-07 -7.9337248e-07 -7.9337248e-07) to (5.2387366 5.2387366 5.2387366) with tilt (-5.6530211e-15 4.4492475e-15 5.76751e-15) triclinic box = (-7.9337248e-07 -7.9337248e-07 -7.9337248e-07) to (5.2387366 5.2387366 5.2387366) with tilt (-5.6530211e-15 4.4503573e-15 5.76751e-15) triclinic box = (-7.9337248e-07 -7.9337248e-07 -7.9337248e-07) to (5.2387366 5.2387366 5.2387366) with tilt (-5.6530211e-15 4.4503573e-15 5.7689486e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18404654 estimated absolute RMS force accuracy = 1.7367365e-05 estimated relative force accuracy = 1.2060968e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0015257272 -13.103133 2897234.7 2897234.7 2897234.7 -0.0045314955 0.0011471771 -0.0321374 -13.103133 2897234.7 2897234.7 2897234.7 -0.0045314955 0.0011471771 -0.0321374 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9357033e-07 -7.9337248e-07 -7.9337248e-07) to (5.240043 5.2387366 5.2387366) with tilt (-5.6530211e-15 4.4503573e-15 5.7689486e-15) triclinic box = (-7.9357033e-07 -7.9357033e-07 -7.9337248e-07) to (5.240043 5.240043 5.2387366) with tilt (-5.6530211e-15 4.4503573e-15 5.7689486e-15) triclinic box = (-7.9357033e-07 -7.9357033e-07 -7.9357033e-07) to (5.240043 5.240043 5.240043) with tilt (-5.6530211e-15 4.4503573e-15 5.7689486e-15) triclinic box = (-7.9357033e-07 -7.9357033e-07 -7.9357033e-07) to (5.240043 5.240043 5.240043) with tilt (-5.6544308e-15 4.4503573e-15 5.7689486e-15) triclinic box = (-7.9357033e-07 -7.9357033e-07 -7.9357033e-07) to (5.240043 5.240043 5.240043) with tilt (-5.6544308e-15 4.4514671e-15 5.7689486e-15) triclinic box = (-7.9357033e-07 -7.9357033e-07 -7.9357033e-07) to (5.240043 5.240043 5.240043) with tilt (-5.6544308e-15 4.4514671e-15 5.7703873e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184044 estimated absolute RMS force accuracy = 1.7365335e-05 estimated relative force accuracy = 1.2059558e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0015099544 -13.101743 2891929.7 2891929.7 2891929.7 -0.02676246 -0.041853636 -0.052323716 -13.101743 2891929.7 2891929.7 2891929.7 -0.02676246 -0.041853636 -0.052323716 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9376818e-07 -7.9357033e-07 -7.9357033e-07) to (5.2413494 5.240043 5.240043) with tilt (-5.6544308e-15 4.4514671e-15 5.7703873e-15) triclinic box = (-7.9376818e-07 -7.9376818e-07 -7.9357033e-07) to (5.2413494 5.2413494 5.240043) with tilt (-5.6544308e-15 4.4514671e-15 5.7703873e-15) triclinic box = (-7.9376818e-07 -7.9376818e-07 -7.9376818e-07) to (5.2413494 5.2413494 5.2413494) with tilt (-5.6544308e-15 4.4514671e-15 5.7703873e-15) triclinic box = (-7.9376818e-07 -7.9376818e-07 -7.9376818e-07) to (5.2413494 5.2413494 5.2413494) with tilt (-5.6558405e-15 4.4514671e-15 5.7703873e-15) triclinic box = (-7.9376818e-07 -7.9376818e-07 -7.9376818e-07) to (5.2413494 5.2413494 5.2413494) with tilt (-5.6558405e-15 4.452577e-15 5.7703873e-15) triclinic box = (-7.9376818e-07 -7.9376818e-07 -7.9376818e-07) to (5.2413494 5.2413494 5.2413494) with tilt (-5.6558405e-15 4.452577e-15 5.7718259e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18404146 estimated absolute RMS force accuracy = 1.7363308e-05 estimated relative force accuracy = 1.205815e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.001495134 -13.100341 2886636.1 2886636.2 2886636.1 0.014568114 -0.022979196 0.028272028 -13.100341 2886636.1 2886636.2 2886636.1 0.014568114 -0.022979196 0.028272028 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9396603e-07 -7.9376818e-07 -7.9376818e-07) to (5.2426558 5.2413494 5.2413494) with tilt (-5.6558405e-15 4.452577e-15 5.7718259e-15) triclinic box = (-7.9396603e-07 -7.9396603e-07 -7.9376818e-07) to (5.2426558 5.2426558 5.2413494) with tilt (-5.6558405e-15 4.452577e-15 5.7718259e-15) triclinic box = (-7.9396603e-07 -7.9396603e-07 -7.9396603e-07) to (5.2426558 5.2426558 5.2426558) with tilt (-5.6558405e-15 4.452577e-15 5.7718259e-15) triclinic box = (-7.9396603e-07 -7.9396603e-07 -7.9396603e-07) to (5.2426558 5.2426558 5.2426558) with tilt (-5.6572503e-15 4.452577e-15 5.7718259e-15) triclinic box = (-7.9396603e-07 -7.9396603e-07 -7.9396603e-07) to (5.2426558 5.2426558 5.2426558) with tilt (-5.6572503e-15 4.4536868e-15 5.7718259e-15) triclinic box = (-7.9396603e-07 -7.9396603e-07 -7.9396603e-07) to (5.2426558 5.2426558 5.2426558) with tilt (-5.6572503e-15 4.4536868e-15 5.7732646e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18403892 estimated absolute RMS force accuracy = 1.7361281e-05 estimated relative force accuracy = 1.2056743e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0014815527 -13.098936 2881355.1 2881355.1 2881355.1 0.012461531 0.0057441434 -0.011344347 -13.098936 2881355.1 2881355.1 2881355.1 0.012461531 0.0057441434 -0.011344347 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9416388e-07 -7.9396603e-07 -7.9396603e-07) to (5.2439623 5.2426558 5.2426558) with tilt (-5.6572503e-15 4.4536868e-15 5.7732646e-15) triclinic box = (-7.9416388e-07 -7.9416387e-07 -7.9396603e-07) to (5.2439623 5.2439623 5.2426558) with tilt (-5.6572503e-15 4.4536868e-15 5.7732646e-15) triclinic box = (-7.9416388e-07 -7.9416387e-07 -7.9416388e-07) to (5.2439623 5.2439623 5.2439623) with tilt (-5.6572503e-15 4.4536868e-15 5.7732646e-15) triclinic box = (-7.9416388e-07 -7.9416387e-07 -7.9416388e-07) to (5.2439623 5.2439623 5.2439623) with tilt (-5.65866e-15 4.4536868e-15 5.7732646e-15) triclinic box = (-7.9416388e-07 -7.9416387e-07 -7.9416388e-07) to (5.2439623 5.2439623 5.2439623) with tilt (-5.65866e-15 4.4547966e-15 5.7732646e-15) triclinic box = (-7.9416388e-07 -7.9416387e-07 -7.9416388e-07) to (5.2439623 5.2439623 5.2439623) with tilt (-5.65866e-15 4.4547966e-15 5.7747032e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18403638 estimated absolute RMS force accuracy = 1.7359257e-05 estimated relative force accuracy = 1.2055337e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0014675803 -13.097559 2876078 2876078 2876077.9 -0.07309502 -0.0042772169 -0.011403823 -13.097559 2876078 2876078 2876077.9 -0.07309502 -0.0042772169 -0.011403823 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9436173e-07 -7.9416387e-07 -7.9416388e-07) to (5.2452687 5.2439623 5.2439623) with tilt (-5.65866e-15 4.4547966e-15 5.7747032e-15) triclinic box = (-7.9436173e-07 -7.9436172e-07 -7.9416388e-07) to (5.2452687 5.2452687 5.2439623) with tilt (-5.65866e-15 4.4547966e-15 5.7747032e-15) triclinic box = (-7.9436173e-07 -7.9436172e-07 -7.9436173e-07) to (5.2452687 5.2452687 5.2452687) with tilt (-5.65866e-15 4.4547966e-15 5.7747032e-15) triclinic box = (-7.9436173e-07 -7.9436172e-07 -7.9436173e-07) to (5.2452687 5.2452687 5.2452687) with tilt (-5.6600697e-15 4.4547966e-15 5.7747032e-15) triclinic box = (-7.9436173e-07 -7.9436172e-07 -7.9436173e-07) to (5.2452687 5.2452687 5.2452687) with tilt (-5.6600697e-15 4.4559064e-15 5.7747032e-15) triclinic box = (-7.9436173e-07 -7.9436172e-07 -7.9436173e-07) to (5.2452687 5.2452687 5.2452687) with tilt (-5.6600697e-15 4.4559064e-15 5.7761418e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18403384 estimated absolute RMS force accuracy = 1.7357235e-05 estimated relative force accuracy = 1.2053932e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0014499487 -13.096133 2870820.4 2870820.4 2870820.5 0.024947758 -0.00034216929 -0.014543363 -13.096133 2870820.4 2870820.4 2870820.5 0.024947758 -0.00034216929 -0.014543363 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9455957e-07 -7.9436172e-07 -7.9436173e-07) to (5.2465751 5.2452687 5.2452687) with tilt (-5.6600697e-15 4.4559064e-15 5.7761418e-15) triclinic box = (-7.9455957e-07 -7.9455957e-07 -7.9436173e-07) to (5.2465751 5.2465751 5.2452687) with tilt (-5.6600697e-15 4.4559064e-15 5.7761418e-15) triclinic box = (-7.9455957e-07 -7.9455957e-07 -7.9455958e-07) to (5.2465751 5.2465751 5.2465751) with tilt (-5.6600697e-15 4.4559064e-15 5.7761418e-15) triclinic box = (-7.9455957e-07 -7.9455957e-07 -7.9455958e-07) to (5.2465751 5.2465751 5.2465751) with tilt (-5.6614795e-15 4.4559064e-15 5.7761418e-15) triclinic box = (-7.9455957e-07 -7.9455957e-07 -7.9455958e-07) to (5.2465751 5.2465751 5.2465751) with tilt (-5.6614795e-15 4.4570162e-15 5.7761418e-15) triclinic box = (-7.9455957e-07 -7.9455957e-07 -7.9455958e-07) to (5.2465751 5.2465751 5.2465751) with tilt (-5.6614795e-15 4.4570162e-15 5.7775805e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18403131 estimated absolute RMS force accuracy = 1.7355214e-05 estimated relative force accuracy = 1.2052529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0014387339 -13.094732 2865568.9 2865568.9 2865568.9 -0.03435448 -0.010532073 -0.013156554 -13.094732 2865568.9 2865568.9 2865568.9 -0.03435448 -0.010532073 -0.013156554 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61872 ave 61872 max 61872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61872 Ave neighs/atom = 3093.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9475742e-07 -7.9455957e-07 -7.9455958e-07) to (5.2478815 5.2465751 5.2465751) with tilt (-5.6614795e-15 4.4570162e-15 5.7775805e-15) triclinic box = (-7.9475742e-07 -7.9475742e-07 -7.9455958e-07) to (5.2478815 5.2478815 5.2465751) with tilt (-5.6614795e-15 4.4570162e-15 5.7775805e-15) triclinic box = (-7.9475742e-07 -7.9475742e-07 -7.9475742e-07) to (5.2478815 5.2478815 5.2478815) with tilt (-5.6614795e-15 4.4570162e-15 5.7775805e-15) triclinic box = (-7.9475742e-07 -7.9475742e-07 -7.9475742e-07) to (5.2478815 5.2478815 5.2478815) with tilt (-5.6628892e-15 4.4570162e-15 5.7775805e-15) triclinic box = (-7.9475742e-07 -7.9475742e-07 -7.9475742e-07) to (5.2478815 5.2478815 5.2478815) with tilt (-5.6628892e-15 4.458126e-15 5.7775805e-15) triclinic box = (-7.9475742e-07 -7.9475742e-07 -7.9475742e-07) to (5.2478815 5.2478815 5.2478815) with tilt (-5.6628892e-15 4.458126e-15 5.7790191e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402877 estimated absolute RMS force accuracy = 1.7353195e-05 estimated relative force accuracy = 1.2051127e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0014559227 -13.093324 2860327.4 2860327.4 2860327.3 -0.048513748 0.0086034411 -0.0033480049 -13.093324 2860327.4 2860327.4 2860327.3 -0.048513748 0.0086034411 -0.0033480049 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61872 ave 61872 max 61872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61872 Ave neighs/atom = 3093.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9495527e-07 -7.9475742e-07 -7.9475742e-07) to (5.2491879 5.2478815 5.2478815) with tilt (-5.6628892e-15 4.458126e-15 5.7790191e-15) triclinic box = (-7.9495527e-07 -7.9495527e-07 -7.9475742e-07) to (5.2491879 5.2491879 5.2478815) with tilt (-5.6628892e-15 4.458126e-15 5.7790191e-15) triclinic box = (-7.9495527e-07 -7.9495527e-07 -7.9495527e-07) to (5.2491879 5.2491879 5.2491879) with tilt (-5.6628892e-15 4.458126e-15 5.7790191e-15) triclinic box = (-7.9495527e-07 -7.9495527e-07 -7.9495527e-07) to (5.2491879 5.2491879 5.2491879) with tilt (-5.6642989e-15 4.458126e-15 5.7790191e-15) triclinic box = (-7.9495527e-07 -7.9495527e-07 -7.9495527e-07) to (5.2491879 5.2491879 5.2491879) with tilt (-5.6642989e-15 4.4592358e-15 5.7790191e-15) triclinic box = (-7.9495527e-07 -7.9495527e-07 -7.9495527e-07) to (5.2491879 5.2491879 5.2491879) with tilt (-5.6642989e-15 4.4592358e-15 5.7804578e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402623 estimated absolute RMS force accuracy = 1.7351178e-05 estimated relative force accuracy = 1.2049726e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0014788111 -13.091913 2855096.8 2855096.8 2855096.8 -0.0068588332 -0.031712407 -0.050358353 -13.091913 2855096.8 2855096.8 2855096.8 -0.0068588332 -0.031712407 -0.050358353 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61872 ave 61872 max 61872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61872 Ave neighs/atom = 3093.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9515312e-07 -7.9495527e-07 -7.9495527e-07) to (5.2504944 5.2491879 5.2491879) with tilt (-5.6642989e-15 4.4592358e-15 5.7804578e-15) triclinic box = (-7.9515312e-07 -7.9515312e-07 -7.9495527e-07) to (5.2504944 5.2504944 5.2491879) with tilt (-5.6642989e-15 4.4592358e-15 5.7804578e-15) triclinic box = (-7.9515312e-07 -7.9515312e-07 -7.9515312e-07) to (5.2504944 5.2504944 5.2504944) with tilt (-5.6642989e-15 4.4592358e-15 5.7804578e-15) triclinic box = (-7.9515312e-07 -7.9515312e-07 -7.9515312e-07) to (5.2504944 5.2504944 5.2504944) with tilt (-5.6657087e-15 4.4592358e-15 5.7804578e-15) triclinic box = (-7.9515312e-07 -7.9515312e-07 -7.9515312e-07) to (5.2504944 5.2504944 5.2504944) with tilt (-5.6657087e-15 4.4603457e-15 5.7804578e-15) triclinic box = (-7.9515312e-07 -7.9515312e-07 -7.9515312e-07) to (5.2504944 5.2504944 5.2504944) with tilt (-5.6657087e-15 4.4603457e-15 5.7818964e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1840237 estimated absolute RMS force accuracy = 1.7349162e-05 estimated relative force accuracy = 1.2048326e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0014952814 -13.090504 2849877.4 2849877.4 2849877.4 0.033927287 0.0060820124 0.019119776 -13.090504 2849877.4 2849877.4 2849877.4 0.033927287 0.0060820124 0.019119776 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9535097e-07 -7.9515312e-07 -7.9515312e-07) to (5.2518008 5.2504944 5.2504944) with tilt (-5.6657087e-15 4.4603457e-15 5.7818964e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9515312e-07) to (5.2518008 5.2518008 5.2504944) with tilt (-5.6657087e-15 4.4603457e-15 5.7818964e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6657087e-15 4.4603457e-15 5.7818964e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4603457e-15 5.7818964e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4614555e-15 5.7818964e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4614555e-15 5.783335e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402116 estimated absolute RMS force accuracy = 1.7347149e-05 estimated relative force accuracy = 1.2046928e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 551 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0015081115 -13.089087 2844668.8 2844668.8 2844668.8 -0.017285193 -0.021053606 -0.023981523 -13.089087 2844668.8 2844668.8 2844668.8 -0.017285193 -0.021053606 -0.023981523 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2844668.8136318055913 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4614555e-15 5.783335e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4614555e-15 5.783335e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4614555e-15 5.783335e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4614555e-15 5.783335e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4614555e-15 5.783335e-15) triclinic box = (-7.9535097e-07 -7.9535096e-07 -7.9535097e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-5.6671184e-15 4.4614555e-15 5.783335e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402116 estimated absolute RMS force accuracy = 1.7347149e-05 estimated relative force accuracy = 1.2046928e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 551 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0 -13.089087 2844668.8 2844668.8 2844668.8 -0.017285193 -0.021053605 -0.023981523 -13.089087 2844668.8 2844668.8 2844668.8 -0.017285193 -0.021053605 -0.023981523 554 0 -13.089088 2844668.4 2844668.4 2844668.3 0.002071806 0.0073108493 0.035977031 -13.089088 2844668.4 2844668.4 2844668.3 0.002071806 0.0073108493 0.035977031 Loop time of 0.116668 on 1 procs for 3 steps with 20 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.0890869877396 -13.0890881886176 -13.0890881886176 Force two-norm initial, final = 445.45814 445.45809 Force max component initial, final = 257.18538 257.18535 Final line search alpha, max atom move = 7.4162414e-13 1.9073486e-10 Iterations, force evaluations = 3 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10161 | 0.10161 | 0.10161 | 0.0 | 87.09 Bond | 1.5269e-05 | 1.5269e-05 | 1.5269e-05 | 0.0 | 0.01 Kspace | 0.00027447 | 0.00027447 | 0.00027447 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062211 | 0.0062211 | 0.0062211 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.468e-06 | 9.468e-06 | 9.468e-06 | 0.0 | 0.01 Other | | 0.00854 | | | 7.32 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402116 estimated absolute RMS force accuracy = 1.7347149e-05 estimated relative force accuracy = 1.2046928e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 554 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 554 0.0015078291 -13.089088 2844668.4 2844668.4 2844668.3 0.0020725938 0.0073130816 0.035977094 -13.089088 2844668.4 2844668.4 2844668.3 0.0020725938 0.0073130816 0.035977094 555 0.0014762294 -13.089088 2844668.4 2844668.4 2844668.4 0.023934078 -0.0042005812 0.02664538 -13.089088 2844668.4 2844668.4 2844668.4 0.023934078 -0.0042005812 0.02664538 Loop time of 0.00621962 on 1 procs for 1 steps with 20 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.0890881886152 -13.0890881886152 -13.0890879122015 Force two-norm initial, final = 0.010007502 0.0099921716 Force max component initial, final = 0.0015078291 0.0014762294 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057971 | 0.0057971 | 0.0057971 | 0.0 | 93.21 Bond | 8.41e-07 | 8.41e-07 | 8.41e-07 | 0.0 | 0.01 Kspace | 1.4678e-05 | 1.4678e-05 | 1.4678e-05 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035952 | 0.00035952 | 0.00035952 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.747e-05 | | | 0.76 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (-8.2526178e-07 -8.2940882e-07 -8.2940883e-07) to (5.2255418 5.2518008 5.2518008) with tilt (-6.0223339e-15 3.9669378e-15 5.2834092e-15) triclinic box = (-8.2526178e-07 -8.2526178e-07 -8.2940883e-07) to (5.2255418 5.2255418 5.2518008) with tilt (-6.0223339e-15 3.9669378e-15 5.2834092e-15) triclinic box = (-8.2526178e-07 -8.2526178e-07 -8.2526178e-07) to (5.2255418 5.2255418 5.2255418) with tilt (-6.0223339e-15 3.9669378e-15 5.2834092e-15) triclinic box = (-8.2526178e-07 -8.2526178e-07 -8.2526178e-07) to (5.2255418 5.2255418 5.2255418) with tilt (-5.9922222e-15 3.9669378e-15 5.2834092e-15) triclinic box = (-8.2526178e-07 -8.2526178e-07 -8.2526178e-07) to (5.2255418 5.2255418 5.2255418) with tilt (-5.9922222e-15 3.9471031e-15 5.2834092e-15) triclinic box = (-8.2526178e-07 -8.2526178e-07 -8.2526178e-07) to (5.2255418 5.2255418 5.2255418) with tilt (-5.9922222e-15 3.9471031e-15 5.2569922e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18407223 estimated absolute RMS force accuracy = 1.7387965e-05 estimated relative force accuracy = 1.2075273e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0017021425 -13.117107 2951407.4 2951407.3 2951407.4 0.002602466 -0.0055053709 -0.053525236 -13.117107 2951407.4 2951407.3 2951407.4 0.002602466 -0.0055053709 -0.053525236 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2546913e-07 -8.2526178e-07 -8.2526178e-07) to (5.2268548 5.2255418 5.2255418) with tilt (-5.9922222e-15 3.9471031e-15 5.2569922e-15) triclinic box = (-8.2546913e-07 -8.2546913e-07 -8.2526178e-07) to (5.2268548 5.2268548 5.2255418) with tilt (-5.9922222e-15 3.9471031e-15 5.2569922e-15) triclinic box = (-8.2546913e-07 -8.2546913e-07 -8.2546913e-07) to (5.2268548 5.2268548 5.2268548) with tilt (-5.9922222e-15 3.9471031e-15 5.2569922e-15) triclinic box = (-8.2546913e-07 -8.2546913e-07 -8.2546913e-07) to (5.2268548 5.2268548 5.2268548) with tilt (-5.9937278e-15 3.9471031e-15 5.2569922e-15) triclinic box = (-8.2546913e-07 -8.2546913e-07 -8.2546913e-07) to (5.2268548 5.2268548 5.2268548) with tilt (-5.9937278e-15 3.9480949e-15 5.2569922e-15) triclinic box = (-8.2546913e-07 -8.2546913e-07 -8.2546913e-07) to (5.2268548 5.2268548 5.2268548) with tilt (-5.9937278e-15 3.9480949e-15 5.258313e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18406967 estimated absolute RMS force accuracy = 1.7385907e-05 estimated relative force accuracy = 1.2073844e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016868783 -13.115702 2945968.6 2945968.6 2945968.6 0.016631648 0.032769501 0.013939463 -13.115702 2945968.6 2945968.6 2945968.6 0.016631648 0.032769501 0.013939463 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62448 ave 62448 max 62448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62448 Ave neighs/atom = 3122.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2567648e-07 -8.2546913e-07 -8.2546913e-07) to (5.2281677 5.2268548 5.2268548) with tilt (-5.9937278e-15 3.9480949e-15 5.258313e-15) triclinic box = (-8.2567648e-07 -8.2567648e-07 -8.2546913e-07) to (5.2281677 5.2281677 5.2268548) with tilt (-5.9937278e-15 3.9480949e-15 5.258313e-15) triclinic box = (-8.2567648e-07 -8.2567648e-07 -8.2567649e-07) to (5.2281677 5.2281677 5.2281677) with tilt (-5.9937278e-15 3.9480949e-15 5.258313e-15) triclinic box = (-8.2567648e-07 -8.2567648e-07 -8.2567649e-07) to (5.2281677 5.2281677 5.2281677) with tilt (-5.9952334e-15 3.9480949e-15 5.258313e-15) triclinic box = (-8.2567648e-07 -8.2567648e-07 -8.2567649e-07) to (5.2281677 5.2281677 5.2281677) with tilt (-5.9952334e-15 3.9490866e-15 5.258313e-15) triclinic box = (-8.2567648e-07 -8.2567648e-07 -8.2567649e-07) to (5.2281677 5.2281677 5.2281677) with tilt (-5.9952334e-15 3.9490866e-15 5.2596339e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18406711 estimated absolute RMS force accuracy = 1.7383851e-05 estimated relative force accuracy = 1.2072416e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016730344 -13.114337 2940537.7 2940537.8 2940537.7 0.071180357 -0.03547201 0.028161245 -13.114337 2940537.7 2940537.8 2940537.7 0.071180357 -0.03547201 0.028161245 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2588384e-07 -8.2567648e-07 -8.2567649e-07) to (5.2294807 5.2281677 5.2281677) with tilt (-5.9952334e-15 3.9490866e-15 5.2596339e-15) triclinic box = (-8.2588384e-07 -8.2588383e-07 -8.2567649e-07) to (5.2294807 5.2294807 5.2281677) with tilt (-5.9952334e-15 3.9490866e-15 5.2596339e-15) triclinic box = (-8.2588384e-07 -8.2588383e-07 -8.2588384e-07) to (5.2294807 5.2294807 5.2294807) with tilt (-5.9952334e-15 3.9490866e-15 5.2596339e-15) triclinic box = (-8.2588384e-07 -8.2588383e-07 -8.2588384e-07) to (5.2294807 5.2294807 5.2294807) with tilt (-5.996739e-15 3.9490866e-15 5.2596339e-15) triclinic box = (-8.2588384e-07 -8.2588383e-07 -8.2588384e-07) to (5.2294807 5.2294807 5.2294807) with tilt (-5.996739e-15 3.9500783e-15 5.2596339e-15) triclinic box = (-8.2588384e-07 -8.2588383e-07 -8.2588384e-07) to (5.2294807 5.2294807 5.2294807) with tilt (-5.996739e-15 3.9500783e-15 5.2609547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18406455 estimated absolute RMS force accuracy = 1.7381796e-05 estimated relative force accuracy = 1.207099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016576185 -13.112953 2935120.8 2935120.7 2935120.8 -0.0080699338 -0.034529687 -0.044894547 -13.112953 2935120.8 2935120.7 2935120.8 -0.0080699338 -0.034529687 -0.044894547 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2609119e-07 -8.2588383e-07 -8.2588384e-07) to (5.2307936 5.2294807 5.2294807) with tilt (-5.996739e-15 3.9500783e-15 5.2609547e-15) triclinic box = (-8.2609119e-07 -8.2609119e-07 -8.2588384e-07) to (5.2307936 5.2307936 5.2294807) with tilt (-5.996739e-15 3.9500783e-15 5.2609547e-15) triclinic box = (-8.2609119e-07 -8.2609119e-07 -8.2609119e-07) to (5.2307936 5.2307936 5.2307936) with tilt (-5.996739e-15 3.9500783e-15 5.2609547e-15) triclinic box = (-8.2609119e-07 -8.2609119e-07 -8.2609119e-07) to (5.2307936 5.2307936 5.2307936) with tilt (-5.9982446e-15 3.9500783e-15 5.2609547e-15) triclinic box = (-8.2609119e-07 -8.2609119e-07 -8.2609119e-07) to (5.2307936 5.2307936 5.2307936) with tilt (-5.9982446e-15 3.9510701e-15 5.2609547e-15) triclinic box = (-8.2609119e-07 -8.2609119e-07 -8.2609119e-07) to (5.2307936 5.2307936 5.2307936) with tilt (-5.9982446e-15 3.9510701e-15 5.2622756e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184062 estimated absolute RMS force accuracy = 1.7379744e-05 estimated relative force accuracy = 1.2069564e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.001643577 -13.111556 2929715.2 2929715.2 2929715.3 -0.0068707658 0.015496071 -0.013049684 -13.111556 2929715.2 2929715.2 2929715.3 -0.0068707658 0.015496071 -0.013049684 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2629854e-07 -8.2609119e-07 -8.2609119e-07) to (5.2321066 5.2307936 5.2307936) with tilt (-5.9982446e-15 3.9510701e-15 5.2622756e-15) triclinic box = (-8.2629854e-07 -8.2629854e-07 -8.2609119e-07) to (5.2321066 5.2321066 5.2307936) with tilt (-5.9982446e-15 3.9510701e-15 5.2622756e-15) triclinic box = (-8.2629854e-07 -8.2629854e-07 -8.2629854e-07) to (5.2321066 5.2321066 5.2321066) with tilt (-5.9982446e-15 3.9510701e-15 5.2622756e-15) triclinic box = (-8.2629854e-07 -8.2629854e-07 -8.2629854e-07) to (5.2321066 5.2321066 5.2321066) with tilt (-5.9997501e-15 3.9510701e-15 5.2622756e-15) triclinic box = (-8.2629854e-07 -8.2629854e-07 -8.2629854e-07) to (5.2321066 5.2321066 5.2321066) with tilt (-5.9997501e-15 3.9520618e-15 5.2622756e-15) triclinic box = (-8.2629854e-07 -8.2629854e-07 -8.2629854e-07) to (5.2321066 5.2321066 5.2321066) with tilt (-5.9997501e-15 3.9520618e-15 5.2635964e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18405944 estimated absolute RMS force accuracy = 1.7377693e-05 estimated relative force accuracy = 1.206814e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016286855 -13.110184 2924317.5 2924317.5 2924317.5 0.011003592 0.022016012 -0.027590041 -13.110184 2924317.5 2924317.5 2924317.5 0.011003592 0.022016012 -0.027590041 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2650589e-07 -8.2629854e-07 -8.2629854e-07) to (5.2334195 5.2321066 5.2321066) with tilt (-5.9997501e-15 3.9520618e-15 5.2635964e-15) triclinic box = (-8.2650589e-07 -8.2650589e-07 -8.2629854e-07) to (5.2334195 5.2334195 5.2321066) with tilt (-5.9997501e-15 3.9520618e-15 5.2635964e-15) triclinic box = (-8.2650589e-07 -8.2650589e-07 -8.2650589e-07) to (5.2334195 5.2334195 5.2334195) with tilt (-5.9997501e-15 3.9520618e-15 5.2635964e-15) triclinic box = (-8.2650589e-07 -8.2650589e-07 -8.2650589e-07) to (5.2334195 5.2334195 5.2334195) with tilt (-6.0012557e-15 3.9520618e-15 5.2635964e-15) triclinic box = (-8.2650589e-07 -8.2650589e-07 -8.2650589e-07) to (5.2334195 5.2334195 5.2334195) with tilt (-6.0012557e-15 3.9530535e-15 5.2635964e-15) triclinic box = (-8.2650589e-07 -8.2650589e-07 -8.2650589e-07) to (5.2334195 5.2334195 5.2334195) with tilt (-6.0012557e-15 3.9530535e-15 5.2649173e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18405688 estimated absolute RMS force accuracy = 1.7375644e-05 estimated relative force accuracy = 1.2066717e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016148933 -13.108786 2918934.9 2918935 2918934.9 -0.025340716 0.0067813282 0.0020748394 -13.108786 2918934.9 2918935 2918934.9 -0.025340716 0.0067813282 0.0020748394 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2671325e-07 -8.2650589e-07 -8.2650589e-07) to (5.2347325 5.2334195 5.2334195) with tilt (-6.0012557e-15 3.9530535e-15 5.2649173e-15) triclinic box = (-8.2671325e-07 -8.2671324e-07 -8.2650589e-07) to (5.2347325 5.2347325 5.2334195) with tilt (-6.0012557e-15 3.9530535e-15 5.2649173e-15) triclinic box = (-8.2671325e-07 -8.2671324e-07 -8.2671325e-07) to (5.2347325 5.2347325 5.2347325) with tilt (-6.0012557e-15 3.9530535e-15 5.2649173e-15) triclinic box = (-8.2671325e-07 -8.2671324e-07 -8.2671325e-07) to (5.2347325 5.2347325 5.2347325) with tilt (-6.0027613e-15 3.9530535e-15 5.2649173e-15) triclinic box = (-8.2671325e-07 -8.2671324e-07 -8.2671325e-07) to (5.2347325 5.2347325 5.2347325) with tilt (-6.0027613e-15 3.9540453e-15 5.2649173e-15) triclinic box = (-8.2671325e-07 -8.2671324e-07 -8.2671325e-07) to (5.2347325 5.2347325 5.2347325) with tilt (-6.0027613e-15 3.9540453e-15 5.2662381e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18405433 estimated absolute RMS force accuracy = 1.7373597e-05 estimated relative force accuracy = 1.2065295e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016003507 -13.107393 2913560.4 2913560.4 2913560.4 0.025199907 -0.0065044645 0.0077526542 -13.107393 2913560.4 2913560.4 2913560.4 0.025199907 -0.0065044645 0.0077526542 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 3117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.269206e-07 -8.2671324e-07 -8.2671325e-07) to (5.2360454 5.2347325 5.2347325) with tilt (-6.0027613e-15 3.9540453e-15 5.2662381e-15) triclinic box = (-8.269206e-07 -8.2692059e-07 -8.2671325e-07) to (5.2360454 5.2360454 5.2347325) with tilt (-6.0027613e-15 3.9540453e-15 5.2662381e-15) triclinic box = (-8.269206e-07 -8.2692059e-07 -8.269206e-07) to (5.2360454 5.2360454 5.2360454) with tilt (-6.0027613e-15 3.9540453e-15 5.2662381e-15) triclinic box = (-8.269206e-07 -8.2692059e-07 -8.269206e-07) to (5.2360454 5.2360454 5.2360454) with tilt (-6.0042669e-15 3.9540453e-15 5.2662381e-15) triclinic box = (-8.269206e-07 -8.2692059e-07 -8.269206e-07) to (5.2360454 5.2360454 5.2360454) with tilt (-6.0042669e-15 3.955037e-15 5.2662381e-15) triclinic box = (-8.269206e-07 -8.2692059e-07 -8.269206e-07) to (5.2360454 5.2360454 5.2360454) with tilt (-6.0042669e-15 3.955037e-15 5.267559e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18405177 estimated absolute RMS force accuracy = 1.7371552e-05 estimated relative force accuracy = 1.2063875e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015832871 -13.105996 2908194.4 2908194.4 2908194.4 -0.019667067 0.0056309619 -0.0081047297 -13.105996 2908194.4 2908194.4 2908194.4 -0.019667067 0.0056309619 -0.0081047297 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2712795e-07 -8.2692059e-07 -8.269206e-07) to (5.2373584 5.2360454 5.2360454) with tilt (-6.0042669e-15 3.955037e-15 5.267559e-15) triclinic box = (-8.2712795e-07 -8.2712795e-07 -8.269206e-07) to (5.2373584 5.2373584 5.2360454) with tilt (-6.0042669e-15 3.955037e-15 5.267559e-15) triclinic box = (-8.2712795e-07 -8.2712795e-07 -8.2712795e-07) to (5.2373584 5.2373584 5.2373584) with tilt (-6.0042669e-15 3.955037e-15 5.267559e-15) triclinic box = (-8.2712795e-07 -8.2712795e-07 -8.2712795e-07) to (5.2373584 5.2373584 5.2373584) with tilt (-6.0057725e-15 3.955037e-15 5.267559e-15) triclinic box = (-8.2712795e-07 -8.2712795e-07 -8.2712795e-07) to (5.2373584 5.2373584 5.2373584) with tilt (-6.0057725e-15 3.9560287e-15 5.267559e-15) triclinic box = (-8.2712795e-07 -8.2712795e-07 -8.2712795e-07) to (5.2373584 5.2373584 5.2373584) with tilt (-6.0057725e-15 3.9560287e-15 5.2688798e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18404922 estimated absolute RMS force accuracy = 1.7369508e-05 estimated relative force accuracy = 1.2062456e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015698564 -13.104605 2902841.7 2902841.6 2902841.7 0.0064597901 -0.028979379 -0.056137581 -13.104605 2902841.7 2902841.6 2902841.7 0.0064597901 -0.028979379 -0.056137581 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.273353e-07 -8.2712795e-07 -8.2712795e-07) to (5.2386713 5.2373584 5.2373584) with tilt (-6.0057725e-15 3.9560287e-15 5.2688798e-15) triclinic box = (-8.273353e-07 -8.273353e-07 -8.2712795e-07) to (5.2386713 5.2386713 5.2373584) with tilt (-6.0057725e-15 3.9560287e-15 5.2688798e-15) triclinic box = (-8.273353e-07 -8.273353e-07 -8.273353e-07) to (5.2386713 5.2386713 5.2386713) with tilt (-6.0057725e-15 3.9560287e-15 5.2688798e-15) triclinic box = (-8.273353e-07 -8.273353e-07 -8.273353e-07) to (5.2386713 5.2386713 5.2386713) with tilt (-6.0072781e-15 3.9560287e-15 5.2688798e-15) triclinic box = (-8.273353e-07 -8.273353e-07 -8.273353e-07) to (5.2386713 5.2386713 5.2386713) with tilt (-6.0072781e-15 3.9570205e-15 5.2688798e-15) triclinic box = (-8.273353e-07 -8.273353e-07 -8.273353e-07) to (5.2386713 5.2386713 5.2386713) with tilt (-6.0072781e-15 3.9570205e-15 5.2702007e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18404667 estimated absolute RMS force accuracy = 1.7367467e-05 estimated relative force accuracy = 1.2061038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015557139 -13.103201 2897500 2897500 2897500 -0.0080088555 -0.0044380116 -0.017000761 -13.103201 2897500 2897500 2897500 -0.0080088555 -0.0044380116 -0.017000761 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2754265e-07 -8.273353e-07 -8.273353e-07) to (5.2399843 5.2386713 5.2386713) with tilt (-6.0072781e-15 3.9570205e-15 5.2702007e-15) triclinic box = (-8.2754265e-07 -8.2754265e-07 -8.273353e-07) to (5.2399843 5.2399843 5.2386713) with tilt (-6.0072781e-15 3.9570205e-15 5.2702007e-15) triclinic box = (-8.2754265e-07 -8.2754265e-07 -8.2754266e-07) to (5.2399843 5.2399843 5.2399843) with tilt (-6.0072781e-15 3.9570205e-15 5.2702007e-15) triclinic box = (-8.2754265e-07 -8.2754265e-07 -8.2754266e-07) to (5.2399843 5.2399843 5.2399843) with tilt (-6.0087836e-15 3.9570205e-15 5.2702007e-15) triclinic box = (-8.2754265e-07 -8.2754265e-07 -8.2754266e-07) to (5.2399843 5.2399843 5.2399843) with tilt (-6.0087836e-15 3.9580122e-15 5.2702007e-15) triclinic box = (-8.2754265e-07 -8.2754265e-07 -8.2754266e-07) to (5.2399843 5.2399843 5.2399843) with tilt (-6.0087836e-15 3.9580122e-15 5.2715215e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18404411 estimated absolute RMS force accuracy = 1.7365427e-05 estimated relative force accuracy = 1.2059621e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015398002 -13.101805 2892167.9 2892167.9 2892167.9 0.033766994 -0.046461617 0.020701971 -13.101805 2892167.9 2892167.9 2892167.9 0.033766994 -0.046461617 0.020701971 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2775001e-07 -8.2754265e-07 -8.2754266e-07) to (5.2412972 5.2399843 5.2399843) with tilt (-6.0087836e-15 3.9580122e-15 5.2715215e-15) triclinic box = (-8.2775001e-07 -8.2775e-07 -8.2754266e-07) to (5.2412972 5.2412972 5.2399843) with tilt (-6.0087836e-15 3.9580122e-15 5.2715215e-15) triclinic box = (-8.2775001e-07 -8.2775e-07 -8.2775001e-07) to (5.2412972 5.2412972 5.2412972) with tilt (-6.0087836e-15 3.9580122e-15 5.2715215e-15) triclinic box = (-8.2775001e-07 -8.2775e-07 -8.2775001e-07) to (5.2412972 5.2412972 5.2412972) with tilt (-6.0102892e-15 3.9580122e-15 5.2715215e-15) triclinic box = (-8.2775001e-07 -8.2775e-07 -8.2775001e-07) to (5.2412972 5.2412972 5.2412972) with tilt (-6.0102892e-15 3.9590039e-15 5.2715215e-15) triclinic box = (-8.2775001e-07 -8.2775e-07 -8.2775001e-07) to (5.2412972 5.2412972 5.2412972) with tilt (-6.0102892e-15 3.9590039e-15 5.2728424e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18404156 estimated absolute RMS force accuracy = 1.7363389e-05 estimated relative force accuracy = 1.2058206e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015246557 -13.100399 2886847 2886847 2886847 -0.011855924 -0.019621229 -0.023145256 -13.100399 2886847 2886847 2886847 -0.011855924 -0.019621229 -0.023145256 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2795736e-07 -8.2775e-07 -8.2775001e-07) to (5.2426102 5.2412972 5.2412972) with tilt (-6.0102892e-15 3.9590039e-15 5.2728424e-15) triclinic box = (-8.2795736e-07 -8.2795736e-07 -8.2775001e-07) to (5.2426102 5.2426102 5.2412972) with tilt (-6.0102892e-15 3.9590039e-15 5.2728424e-15) triclinic box = (-8.2795736e-07 -8.2795736e-07 -8.2795736e-07) to (5.2426102 5.2426102 5.2426102) with tilt (-6.0102892e-15 3.9590039e-15 5.2728424e-15) triclinic box = (-8.2795736e-07 -8.2795736e-07 -8.2795736e-07) to (5.2426102 5.2426102 5.2426102) with tilt (-6.0117948e-15 3.9590039e-15 5.2728424e-15) triclinic box = (-8.2795736e-07 -8.2795736e-07 -8.2795736e-07) to (5.2426102 5.2426102 5.2426102) with tilt (-6.0117948e-15 3.9599957e-15 5.2728424e-15) triclinic box = (-8.2795736e-07 -8.2795736e-07 -8.2795736e-07) to (5.2426102 5.2426102 5.2426102) with tilt (-6.0117948e-15 3.9599957e-15 5.2741633e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18403901 estimated absolute RMS force accuracy = 1.7361352e-05 estimated relative force accuracy = 1.2056792e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015111042 -13.098985 2881539.5 2881539.5 2881539.5 -0.017669572 0.023682807 -0.015702121 -13.098985 2881539.5 2881539.5 2881539.5 -0.017669572 0.023682807 -0.015702121 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2816471e-07 -8.2795736e-07 -8.2795736e-07) to (5.2439231 5.2426102 5.2426102) with tilt (-6.0117948e-15 3.9599957e-15 5.2741633e-15) triclinic box = (-8.2816471e-07 -8.2816471e-07 -8.2795736e-07) to (5.2439231 5.2439231 5.2426102) with tilt (-6.0117948e-15 3.9599957e-15 5.2741633e-15) triclinic box = (-8.2816471e-07 -8.2816471e-07 -8.2816471e-07) to (5.2439231 5.2439231 5.2439231) with tilt (-6.0117948e-15 3.9599957e-15 5.2741633e-15) triclinic box = (-8.2816471e-07 -8.2816471e-07 -8.2816471e-07) to (5.2439231 5.2439231 5.2439231) with tilt (-6.0133004e-15 3.9599957e-15 5.2741633e-15) triclinic box = (-8.2816471e-07 -8.2816471e-07 -8.2816471e-07) to (5.2439231 5.2439231 5.2439231) with tilt (-6.0133004e-15 3.9609874e-15 5.2741633e-15) triclinic box = (-8.2816471e-07 -8.2816471e-07 -8.2816471e-07) to (5.2439231 5.2439231 5.2439231) with tilt (-6.0133004e-15 3.9609874e-15 5.2754841e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18403646 estimated absolute RMS force accuracy = 1.7359318e-05 estimated relative force accuracy = 1.2055379e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0014971919 -13.097599 2876236 2876235.9 2876236 0.076814779 0.0054758261 0.038565264 -13.097599 2876236 2876235.9 2876236 0.076814779 0.0054758261 0.038565264 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2837206e-07 -8.2816471e-07 -8.2816471e-07) to (5.2452361 5.2439231 5.2439231) with tilt (-6.0133004e-15 3.9609874e-15 5.2754841e-15) triclinic box = (-8.2837206e-07 -8.2837206e-07 -8.2816471e-07) to (5.2452361 5.2452361 5.2439231) with tilt (-6.0133004e-15 3.9609874e-15 5.2754841e-15) triclinic box = (-8.2837206e-07 -8.2837206e-07 -8.2837206e-07) to (5.2452361 5.2452361 5.2452361) with tilt (-6.0133004e-15 3.9609874e-15 5.2754841e-15) triclinic box = (-8.2837206e-07 -8.2837206e-07 -8.2837206e-07) to (5.2452361 5.2452361 5.2452361) with tilt (-6.014806e-15 3.9609874e-15 5.2754841e-15) triclinic box = (-8.2837206e-07 -8.2837206e-07 -8.2837206e-07) to (5.2452361 5.2452361 5.2452361) with tilt (-6.014806e-15 3.9619791e-15 5.2754841e-15) triclinic box = (-8.2837206e-07 -8.2837206e-07 -8.2837206e-07) to (5.2452361 5.2452361 5.2452361) with tilt (-6.014806e-15 3.9619791e-15 5.276805e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18403391 estimated absolute RMS force accuracy = 1.7357285e-05 estimated relative force accuracy = 1.2053967e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0014797155 -13.096168 2870951.4 2870951.5 2870951.4 -0.054773626 -0.0097358339 -0.009657959 -13.096168 2870951.4 2870951.5 2870951.4 -0.054773626 -0.0097358339 -0.009657959 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62256 ave 62256 max 62256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62256 Ave neighs/atom = 3112.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2857942e-07 -8.2837206e-07 -8.2837206e-07) to (5.246549 5.2452361 5.2452361) with tilt (-6.014806e-15 3.9619791e-15 5.276805e-15) triclinic box = (-8.2857942e-07 -8.2857941e-07 -8.2837206e-07) to (5.246549 5.246549 5.2452361) with tilt (-6.014806e-15 3.9619791e-15 5.276805e-15) triclinic box = (-8.2857942e-07 -8.2857941e-07 -8.2857942e-07) to (5.246549 5.246549 5.246549) with tilt (-6.014806e-15 3.9619791e-15 5.276805e-15) triclinic box = (-8.2857942e-07 -8.2857941e-07 -8.2857942e-07) to (5.246549 5.246549 5.246549) with tilt (-6.0163116e-15 3.9619791e-15 5.276805e-15) triclinic box = (-8.2857942e-07 -8.2857941e-07 -8.2857942e-07) to (5.246549 5.246549 5.246549) with tilt (-6.0163116e-15 3.9629709e-15 5.276805e-15) triclinic box = (-8.2857942e-07 -8.2857941e-07 -8.2857942e-07) to (5.246549 5.246549 5.246549) with tilt (-6.0163116e-15 3.9629709e-15 5.2781258e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18403136 estimated absolute RMS force accuracy = 1.7355254e-05 estimated relative force accuracy = 1.2052557e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0014681623 -13.094761 2865673.4 2865673.4 2865673.4 -0.022554489 0.038226043 0.0046234802 -13.094761 2865673.4 2865673.4 2865673.4 -0.022554489 0.038226043 0.0046234802 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61872 ave 61872 max 61872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61872 Ave neighs/atom = 3093.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2878677e-07 -8.2857941e-07 -8.2857942e-07) to (5.247862 5.246549 5.246549) with tilt (-6.0163116e-15 3.9629709e-15 5.2781258e-15) triclinic box = (-8.2878677e-07 -8.2878676e-07 -8.2857942e-07) to (5.247862 5.247862 5.246549) with tilt (-6.0163116e-15 3.9629709e-15 5.2781258e-15) triclinic box = (-8.2878677e-07 -8.2878676e-07 -8.2878677e-07) to (5.247862 5.247862 5.247862) with tilt (-6.0163116e-15 3.9629709e-15 5.2781258e-15) triclinic box = (-8.2878677e-07 -8.2878676e-07 -8.2878677e-07) to (5.247862 5.247862 5.247862) with tilt (-6.0178171e-15 3.9629709e-15 5.2781258e-15) triclinic box = (-8.2878677e-07 -8.2878676e-07 -8.2878677e-07) to (5.247862 5.247862 5.247862) with tilt (-6.0178171e-15 3.9639626e-15 5.2781258e-15) triclinic box = (-8.2878677e-07 -8.2878676e-07 -8.2878677e-07) to (5.247862 5.247862 5.247862) with tilt (-6.0178171e-15 3.9639626e-15 5.2794467e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402881 estimated absolute RMS force accuracy = 1.7353225e-05 estimated relative force accuracy = 1.2051148e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0014533502 -13.093347 2860405.3 2860405.3 2860405.3 -0.0020050493 -0.031718992 0.004046279 -13.093347 2860405.3 2860405.3 2860405.3 -0.0020050493 -0.031718992 0.004046279 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61872 ave 61872 max 61872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61872 Ave neighs/atom = 3093.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2899412e-07 -8.2878676e-07 -8.2878677e-07) to (5.2491749 5.247862 5.247862) with tilt (-6.0178171e-15 3.9639626e-15 5.2794467e-15) triclinic box = (-8.2899412e-07 -8.2899412e-07 -8.2878677e-07) to (5.2491749 5.2491749 5.247862) with tilt (-6.0178171e-15 3.9639626e-15 5.2794467e-15) triclinic box = (-8.2899412e-07 -8.2899412e-07 -8.2899412e-07) to (5.2491749 5.2491749 5.2491749) with tilt (-6.0178171e-15 3.9639626e-15 5.2794467e-15) triclinic box = (-8.2899412e-07 -8.2899412e-07 -8.2899412e-07) to (5.2491749 5.2491749 5.2491749) with tilt (-6.0193227e-15 3.9639626e-15 5.2794467e-15) triclinic box = (-8.2899412e-07 -8.2899412e-07 -8.2899412e-07) to (5.2491749 5.2491749 5.2491749) with tilt (-6.0193227e-15 3.9649543e-15 5.2794467e-15) triclinic box = (-8.2899412e-07 -8.2899412e-07 -8.2899412e-07) to (5.2491749 5.2491749 5.2491749) with tilt (-6.0193227e-15 3.9649543e-15 5.2807675e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402626 estimated absolute RMS force accuracy = 1.7351198e-05 estimated relative force accuracy = 1.204974e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0014476704 -13.091927 2855148.7 2855148.8 2855148.8 0.048288458 0.047638533 0.038418349 -13.091927 2855148.7 2855148.8 2855148.8 0.048288458 0.047638533 0.038418349 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61872 ave 61872 max 61872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61872 Ave neighs/atom = 3093.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2920147e-07 -8.2899412e-07 -8.2899412e-07) to (5.2504879 5.2491749 5.2491749) with tilt (-6.0193227e-15 3.9649543e-15 5.2807675e-15) triclinic box = (-8.2920147e-07 -8.2920147e-07 -8.2899412e-07) to (5.2504879 5.2504879 5.2491749) with tilt (-6.0193227e-15 3.9649543e-15 5.2807675e-15) triclinic box = (-8.2920147e-07 -8.2920147e-07 -8.2920147e-07) to (5.2504879 5.2504879 5.2504879) with tilt (-6.0193227e-15 3.9649543e-15 5.2807675e-15) triclinic box = (-8.2920147e-07 -8.2920147e-07 -8.2920147e-07) to (5.2504879 5.2504879 5.2504879) with tilt (-6.0208283e-15 3.9649543e-15 5.2807675e-15) triclinic box = (-8.2920147e-07 -8.2920147e-07 -8.2920147e-07) to (5.2504879 5.2504879 5.2504879) with tilt (-6.0208283e-15 3.9659461e-15 5.2807675e-15) triclinic box = (-8.2920147e-07 -8.2920147e-07 -8.2920147e-07) to (5.2504879 5.2504879 5.2504879) with tilt (-6.0208283e-15 3.9659461e-15 5.2820884e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402371 estimated absolute RMS force accuracy = 1.7349172e-05 estimated relative force accuracy = 1.2048333e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0014637161 -13.090511 2849903.2 2849903.2 2849903.3 0.01977258 -0.028753611 0.0054130935 -13.090511 2849903.2 2849903.2 2849903.3 0.01977258 -0.028753611 0.0054130935 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2940882e-07 -8.2920147e-07 -8.2920147e-07) to (5.2518008 5.2504879 5.2504879) with tilt (-6.0208283e-15 3.9659461e-15 5.2820884e-15) triclinic box = (-8.2940882e-07 -8.2940882e-07 -8.2920147e-07) to (5.2518008 5.2518008 5.2504879) with tilt (-6.0208283e-15 3.9659461e-15 5.2820884e-15) triclinic box = (-8.2940882e-07 -8.2940882e-07 -8.2940883e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-6.0208283e-15 3.9659461e-15 5.2820884e-15) triclinic box = (-8.2940882e-07 -8.2940882e-07 -8.2940883e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-6.0223339e-15 3.9659461e-15 5.2820884e-15) triclinic box = (-8.2940882e-07 -8.2940882e-07 -8.2940883e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-6.0223339e-15 3.9669378e-15 5.2820884e-15) triclinic box = (-8.2940882e-07 -8.2940882e-07 -8.2940883e-07) to (5.2518008 5.2518008 5.2518008) with tilt (-6.0223339e-15 3.9669378e-15 5.2834092e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402116 estimated absolute RMS force accuracy = 1.7347149e-05 estimated relative force accuracy = 1.2046928e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0014762294 -13.089088 2844668.4 2844668.4 2844668.4 0.023933977 -0.0042004773 0.02664528 -13.089088 2844668.4 2844668.4 2844668.4 0.023933977 -0.0042004773 0.02664528 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2961618e-07 -8.2940882e-07 -8.2940883e-07) to (5.2531138 5.2518008 5.2518008) with tilt (-6.0223339e-15 3.9669378e-15 5.2834092e-15) triclinic box = (-8.2961618e-07 -8.2961617e-07 -8.2940883e-07) to (5.2531138 5.2531138 5.2518008) with tilt (-6.0223339e-15 3.9669378e-15 5.2834092e-15) triclinic box = (-8.2961618e-07 -8.2961617e-07 -8.2961618e-07) to (5.2531138 5.2531138 5.2531138) with tilt (-6.0223339e-15 3.9669378e-15 5.2834092e-15) triclinic box = (-8.2961618e-07 -8.2961617e-07 -8.2961618e-07) to (5.2531138 5.2531138 5.2531138) with tilt (-6.0238395e-15 3.9669378e-15 5.2834092e-15) triclinic box = (-8.2961618e-07 -8.2961617e-07 -8.2961618e-07) to (5.2531138 5.2531138 5.2531138) with tilt (-6.0238395e-15 3.9679295e-15 5.2834092e-15) triclinic box = (-8.2961618e-07 -8.2961617e-07 -8.2961618e-07) to (5.2531138 5.2531138 5.2531138) with tilt (-6.0238395e-15 3.9679295e-15 5.2847301e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18401862 estimated absolute RMS force accuracy = 1.7345127e-05 estimated relative force accuracy = 1.2045524e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0014973465 -13.087675 2839438.2 2839438.3 2839438.2 0.028235755 0.0024115679 0.050743392 -13.087675 2839438.2 2839438.3 2839438.2 0.028235755 0.0024115679 0.050743392 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.2982353e-07 -8.2961617e-07 -8.2961618e-07) to (5.2544267 5.2531138 5.2531138) with tilt (-6.0238395e-15 3.9679295e-15 5.2847301e-15) triclinic box = (-8.2982353e-07 -8.2982353e-07 -8.2961618e-07) to (5.2544267 5.2544267 5.2531138) with tilt (-6.0238395e-15 3.9679295e-15 5.2847301e-15) triclinic box = (-8.2982353e-07 -8.2982353e-07 -8.2982353e-07) to (5.2544267 5.2544267 5.2544267) with tilt (-6.0238395e-15 3.9679295e-15 5.2847301e-15) triclinic box = (-8.2982353e-07 -8.2982353e-07 -8.2982353e-07) to (5.2544267 5.2544267 5.2544267) with tilt (-6.0253451e-15 3.9679295e-15 5.2847301e-15) triclinic box = (-8.2982353e-07 -8.2982353e-07 -8.2982353e-07) to (5.2544267 5.2544267 5.2544267) with tilt (-6.0253451e-15 3.9689213e-15 5.2847301e-15) triclinic box = (-8.2982353e-07 -8.2982353e-07 -8.2982353e-07) to (5.2544267 5.2544267 5.2544267) with tilt (-6.0253451e-15 3.9689213e-15 5.2860509e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18401607 estimated absolute RMS force accuracy = 1.7343107e-05 estimated relative force accuracy = 1.2044121e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015169842 -13.08624 2834225.1 2834225.2 2834225.1 -0.02234243 0.0034712072 -0.013046163 -13.08624 2834225.1 2834225.2 2834225.1 -0.02234243 0.0034712072 -0.013046163 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61584 ave 61584 max 61584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61584 Ave neighs/atom = 3079.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3003088e-07 -8.2982353e-07 -8.2982353e-07) to (5.2557397 5.2544267 5.2544267) with tilt (-6.0253451e-15 3.9689213e-15 5.2860509e-15) triclinic box = (-8.3003088e-07 -8.3003088e-07 -8.2982353e-07) to (5.2557397 5.2557397 5.2544267) with tilt (-6.0253451e-15 3.9689213e-15 5.2860509e-15) triclinic box = (-8.3003088e-07 -8.3003088e-07 -8.3003088e-07) to (5.2557397 5.2557397 5.2557397) with tilt (-6.0253451e-15 3.9689213e-15 5.2860509e-15) triclinic box = (-8.3003088e-07 -8.3003088e-07 -8.3003088e-07) to (5.2557397 5.2557397 5.2557397) with tilt (-6.0268506e-15 3.9689213e-15 5.2860509e-15) triclinic box = (-8.3003088e-07 -8.3003088e-07 -8.3003088e-07) to (5.2557397 5.2557397 5.2557397) with tilt (-6.0268506e-15 3.969913e-15 5.2860509e-15) triclinic box = (-8.3003088e-07 -8.3003088e-07 -8.3003088e-07) to (5.2557397 5.2557397 5.2557397) with tilt (-6.0268506e-15 3.969913e-15 5.2873718e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18401353 estimated absolute RMS force accuracy = 1.7341088e-05 estimated relative force accuracy = 1.2042719e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015275241 -13.084829 2829022.3 2829022.4 2829022.4 -0.00032880989 -0.02444806 -0.018853584 -13.084829 2829022.3 2829022.4 2829022.4 -0.00032880989 -0.02444806 -0.018853584 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61584 ave 61584 max 61584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61584 Ave neighs/atom = 3079.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3023823e-07 -8.3003088e-07 -8.3003088e-07) to (5.2570526 5.2557397 5.2557397) with tilt (-6.0268506e-15 3.969913e-15 5.2873718e-15) triclinic box = (-8.3023823e-07 -8.3023823e-07 -8.3003088e-07) to (5.2570526 5.2570526 5.2557397) with tilt (-6.0268506e-15 3.969913e-15 5.2873718e-15) triclinic box = (-8.3023823e-07 -8.3023823e-07 -8.3023823e-07) to (5.2570526 5.2570526 5.2570526) with tilt (-6.0268506e-15 3.969913e-15 5.2873718e-15) triclinic box = (-8.3023823e-07 -8.3023823e-07 -8.3023823e-07) to (5.2570526 5.2570526 5.2570526) with tilt (-6.0283562e-15 3.969913e-15 5.2873718e-15) triclinic box = (-8.3023823e-07 -8.3023823e-07 -8.3023823e-07) to (5.2570526 5.2570526 5.2570526) with tilt (-6.0283562e-15 3.9709047e-15 5.2873718e-15) triclinic box = (-8.3023823e-07 -8.3023823e-07 -8.3023823e-07) to (5.2570526 5.2570526 5.2570526) with tilt (-6.0283562e-15 3.9709047e-15 5.2886926e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18401098 estimated absolute RMS force accuracy = 1.7339072e-05 estimated relative force accuracy = 1.2041319e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015478191 -13.083378 2823831 2823831 2823831 0.036327563 -0.013632509 0.01980453 -13.083378 2823831 2823831 2823831 0.036327563 -0.013632509 0.01980453 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61584 ave 61584 max 61584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61584 Ave neighs/atom = 3079.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3044559e-07 -8.3023823e-07 -8.3023823e-07) to (5.2583656 5.2570526 5.2570526) with tilt (-6.0283562e-15 3.9709047e-15 5.2886926e-15) triclinic box = (-8.3044559e-07 -8.3044558e-07 -8.3023823e-07) to (5.2583656 5.2583656 5.2570526) with tilt (-6.0283562e-15 3.9709047e-15 5.2886926e-15) triclinic box = (-8.3044559e-07 -8.3044558e-07 -8.3044559e-07) to (5.2583656 5.2583656 5.2583656) with tilt (-6.0283562e-15 3.9709047e-15 5.2886926e-15) triclinic box = (-8.3044559e-07 -8.3044558e-07 -8.3044559e-07) to (5.2583656 5.2583656 5.2583656) with tilt (-6.0298618e-15 3.9709047e-15 5.2886926e-15) triclinic box = (-8.3044559e-07 -8.3044558e-07 -8.3044559e-07) to (5.2583656 5.2583656 5.2583656) with tilt (-6.0298618e-15 3.9718965e-15 5.2886926e-15) triclinic box = (-8.3044559e-07 -8.3044558e-07 -8.3044559e-07) to (5.2583656 5.2583656 5.2583656) with tilt (-6.0298618e-15 3.9718965e-15 5.2900135e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18400844 estimated absolute RMS force accuracy = 1.7337057e-05 estimated relative force accuracy = 1.203992e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015669776 -13.081957 2818646 2818646 2818646 0.015066824 -0.0041165498 0.029545797 -13.081957 2818646 2818646 2818646 0.015066824 -0.0041165498 0.029545797 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61488 ave 61488 max 61488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61488 Ave neighs/atom = 3074.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3065294e-07 -8.3044558e-07 -8.3044559e-07) to (5.2596785 5.2583656 5.2583656) with tilt (-6.0298618e-15 3.9718965e-15 5.2900135e-15) triclinic box = (-8.3065294e-07 -8.3065293e-07 -8.3044559e-07) to (5.2596785 5.2596785 5.2583656) with tilt (-6.0298618e-15 3.9718965e-15 5.2900135e-15) triclinic box = (-8.3065294e-07 -8.3065293e-07 -8.3065294e-07) to (5.2596785 5.2596785 5.2596785) with tilt (-6.0298618e-15 3.9718965e-15 5.2900135e-15) triclinic box = (-8.3065294e-07 -8.3065293e-07 -8.3065294e-07) to (5.2596785 5.2596785 5.2596785) with tilt (-6.0313674e-15 3.9718965e-15 5.2900135e-15) triclinic box = (-8.3065294e-07 -8.3065293e-07 -8.3065294e-07) to (5.2596785 5.2596785 5.2596785) with tilt (-6.0313674e-15 3.9728882e-15 5.2900135e-15) triclinic box = (-8.3065294e-07 -8.3065293e-07 -8.3065294e-07) to (5.2596785 5.2596785 5.2596785) with tilt (-6.0313674e-15 3.9728882e-15 5.2913343e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18400589 estimated absolute RMS force accuracy = 1.7335044e-05 estimated relative force accuracy = 1.2038522e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015815012 -13.080522 2813473.1 2813473.2 2813473.1 0.025156162 -0.028226739 0.00085413276 -13.080522 2813473.1 2813473.2 2813473.1 0.025156162 -0.028226739 0.00085413276 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61392 ave 61392 max 61392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61392 Ave neighs/atom = 3069.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3086029e-07 -8.3065293e-07 -8.3065294e-07) to (5.2609915 5.2596785 5.2596785) with tilt (-6.0313674e-15 3.9728882e-15 5.2913343e-15) triclinic box = (-8.3086029e-07 -8.3086029e-07 -8.3065294e-07) to (5.2609915 5.2609915 5.2596785) with tilt (-6.0313674e-15 3.9728882e-15 5.2913343e-15) triclinic box = (-8.3086029e-07 -8.3086029e-07 -8.3086029e-07) to (5.2609915 5.2609915 5.2609915) with tilt (-6.0313674e-15 3.9728882e-15 5.2913343e-15) triclinic box = (-8.3086029e-07 -8.3086029e-07 -8.3086029e-07) to (5.2609915 5.2609915 5.2609915) with tilt (-6.032873e-15 3.9728882e-15 5.2913343e-15) triclinic box = (-8.3086029e-07 -8.3086029e-07 -8.3086029e-07) to (5.2609915 5.2609915 5.2609915) with tilt (-6.032873e-15 3.9738799e-15 5.2913343e-15) triclinic box = (-8.3086029e-07 -8.3086029e-07 -8.3086029e-07) to (5.2609915 5.2609915 5.2609915) with tilt (-6.032873e-15 3.9738799e-15 5.2926552e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18400335 estimated absolute RMS force accuracy = 1.7333033e-05 estimated relative force accuracy = 1.2037125e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0015958297 -13.079082 2808315 2808315.1 2808315 0.0095069017 0.040576716 0.029698965 -13.079082 2808315 2808315.1 2808315 0.0095069017 0.040576716 0.029698965 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61392 ave 61392 max 61392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61392 Ave neighs/atom = 3069.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3106764e-07 -8.3086029e-07 -8.3086029e-07) to (5.2623044 5.2609915 5.2609915) with tilt (-6.032873e-15 3.9738799e-15 5.2926552e-15) triclinic box = (-8.3106764e-07 -8.3106764e-07 -8.3086029e-07) to (5.2623044 5.2623044 5.2609915) with tilt (-6.032873e-15 3.9738799e-15 5.2926552e-15) triclinic box = (-8.3106764e-07 -8.3106764e-07 -8.3106764e-07) to (5.2623044 5.2623044 5.2623044) with tilt (-6.032873e-15 3.9738799e-15 5.2926552e-15) triclinic box = (-8.3106764e-07 -8.3106764e-07 -8.3106764e-07) to (5.2623044 5.2623044 5.2623044) with tilt (-6.0343786e-15 3.9738799e-15 5.2926552e-15) triclinic box = (-8.3106764e-07 -8.3106764e-07 -8.3106764e-07) to (5.2623044 5.2623044 5.2623044) with tilt (-6.0343786e-15 3.9748717e-15 5.2926552e-15) triclinic box = (-8.3106764e-07 -8.3106764e-07 -8.3106764e-07) to (5.2623044 5.2623044 5.2623044) with tilt (-6.0343786e-15 3.9748717e-15 5.293976e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18400081 estimated absolute RMS force accuracy = 1.7331023e-05 estimated relative force accuracy = 1.2035729e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016095249 -13.077639 2803161 2803161 2803161 -0.039630418 0.0097338695 0.029691194 -13.077639 2803161 2803161 2803161 -0.039630418 0.0097338695 0.029691194 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61296 ave 61296 max 61296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61296 Ave neighs/atom = 3064.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3127499e-07 -8.3106764e-07 -8.3106764e-07) to (5.2636174 5.2623044 5.2623044) with tilt (-6.0343786e-15 3.9748717e-15 5.293976e-15) triclinic box = (-8.3127499e-07 -8.3127499e-07 -8.3106764e-07) to (5.2636174 5.2636174 5.2623044) with tilt (-6.0343786e-15 3.9748717e-15 5.293976e-15) triclinic box = (-8.3127499e-07 -8.3127499e-07 -8.31275e-07) to (5.2636174 5.2636174 5.2636174) with tilt (-6.0343786e-15 3.9748717e-15 5.293976e-15) triclinic box = (-8.3127499e-07 -8.3127499e-07 -8.31275e-07) to (5.2636174 5.2636174 5.2636174) with tilt (-6.0358841e-15 3.9748717e-15 5.293976e-15) triclinic box = (-8.3127499e-07 -8.3127499e-07 -8.31275e-07) to (5.2636174 5.2636174 5.2636174) with tilt (-6.0358841e-15 3.9758634e-15 5.293976e-15) triclinic box = (-8.3127499e-07 -8.3127499e-07 -8.31275e-07) to (5.2636174 5.2636174 5.2636174) with tilt (-6.0358841e-15 3.9758634e-15 5.2952969e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18399826 estimated absolute RMS force accuracy = 1.7329015e-05 estimated relative force accuracy = 1.2034335e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.001627646 -13.076207 2798018.4 2798018.4 2798018.5 -0.0081188347 -0.00085740621 -0.018212356 -13.076207 2798018.4 2798018.4 2798018.5 -0.0081188347 -0.00085740621 -0.018212356 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61296 ave 61296 max 61296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61296 Ave neighs/atom = 3064.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3148235e-07 -8.3127499e-07 -8.31275e-07) to (5.2649303 5.2636174 5.2636174) with tilt (-6.0358841e-15 3.9758634e-15 5.2952969e-15) triclinic box = (-8.3148235e-07 -8.3148234e-07 -8.31275e-07) to (5.2649303 5.2649303 5.2636174) with tilt (-6.0358841e-15 3.9758634e-15 5.2952969e-15) triclinic box = (-8.3148235e-07 -8.3148234e-07 -8.3148235e-07) to (5.2649303 5.2649303 5.2649303) with tilt (-6.0358841e-15 3.9758634e-15 5.2952969e-15) triclinic box = (-8.3148235e-07 -8.3148234e-07 -8.3148235e-07) to (5.2649303 5.2649303 5.2649303) with tilt (-6.0373897e-15 3.9758634e-15 5.2952969e-15) triclinic box = (-8.3148235e-07 -8.3148234e-07 -8.3148235e-07) to (5.2649303 5.2649303 5.2649303) with tilt (-6.0373897e-15 3.9768552e-15 5.2952969e-15) triclinic box = (-8.3148235e-07 -8.3148234e-07 -8.3148235e-07) to (5.2649303 5.2649303 5.2649303) with tilt (-6.0373897e-15 3.9768552e-15 5.2966177e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18399572 estimated absolute RMS force accuracy = 1.7327009e-05 estimated relative force accuracy = 1.2032942e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016428685 -13.074764 2792887 2792887.1 2792887.1 -0.018815741 5.4313077e-05 0.0034412505 -13.074764 2792887 2792887.1 2792887.1 -0.018815741 5.4313077e-05 0.0034412505 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61296 ave 61296 max 61296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61296 Ave neighs/atom = 3064.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.316897e-07 -8.3148234e-07 -8.3148235e-07) to (5.2662433 5.2649303 5.2649303) with tilt (-6.0373897e-15 3.9768552e-15 5.2966177e-15) triclinic box = (-8.316897e-07 -8.3168969e-07 -8.3148235e-07) to (5.2662433 5.2662433 5.2649303) with tilt (-6.0373897e-15 3.9768552e-15 5.2966177e-15) triclinic box = (-8.316897e-07 -8.3168969e-07 -8.316897e-07) to (5.2662433 5.2662433 5.2662433) with tilt (-6.0373897e-15 3.9768552e-15 5.2966177e-15) triclinic box = (-8.316897e-07 -8.3168969e-07 -8.316897e-07) to (5.2662433 5.2662433 5.2662433) with tilt (-6.0388953e-15 3.9768552e-15 5.2966177e-15) triclinic box = (-8.316897e-07 -8.3168969e-07 -8.316897e-07) to (5.2662433 5.2662433 5.2662433) with tilt (-6.0388953e-15 3.9778469e-15 5.2966177e-15) triclinic box = (-8.316897e-07 -8.3168969e-07 -8.316897e-07) to (5.2662433 5.2662433 5.2662433) with tilt (-6.0388953e-15 3.9778469e-15 5.2979386e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18399318 estimated absolute RMS force accuracy = 1.7325005e-05 estimated relative force accuracy = 1.203155e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016606581 -13.073315 2787766.2 2787766.3 2787766.3 0.022015789 -0.028816434 0.037050983 -13.073315 2787766.2 2787766.3 2787766.3 0.022015789 -0.028816434 0.037050983 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61296 ave 61296 max 61296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61296 Ave neighs/atom = 3064.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3189705e-07 -8.3168969e-07 -8.316897e-07) to (5.2675562 5.2662433 5.2662433) with tilt (-6.0388953e-15 3.9778469e-15 5.2979386e-15) triclinic box = (-8.3189705e-07 -8.3189705e-07 -8.316897e-07) to (5.2675562 5.2675562 5.2662433) with tilt (-6.0388953e-15 3.9778469e-15 5.2979386e-15) triclinic box = (-8.3189705e-07 -8.3189705e-07 -8.3189705e-07) to (5.2675562 5.2675562 5.2675562) with tilt (-6.0388953e-15 3.9778469e-15 5.2979386e-15) triclinic box = (-8.3189705e-07 -8.3189705e-07 -8.3189705e-07) to (5.2675562 5.2675562 5.2675562) with tilt (-6.0404009e-15 3.9778469e-15 5.2979386e-15) triclinic box = (-8.3189705e-07 -8.3189705e-07 -8.3189705e-07) to (5.2675562 5.2675562 5.2675562) with tilt (-6.0404009e-15 3.9788386e-15 5.2979386e-15) triclinic box = (-8.3189705e-07 -8.3189705e-07 -8.3189705e-07) to (5.2675562 5.2675562 5.2675562) with tilt (-6.0404009e-15 3.9788386e-15 5.2992594e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18399064 estimated absolute RMS force accuracy = 1.7323003e-05 estimated relative force accuracy = 1.203016e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016742668 -13.071866 2782655 2782655 2782655.1 -0.057145201 -0.041508579 -0.11744049 -13.071866 2782655 2782655 2782655.1 -0.057145201 -0.041508579 -0.11744049 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.321044e-07 -8.3189705e-07 -8.3189705e-07) to (5.2688692 5.2675562 5.2675562) with tilt (-6.0404009e-15 3.9788386e-15 5.2992594e-15) triclinic box = (-8.321044e-07 -8.321044e-07 -8.3189705e-07) to (5.2688692 5.2688692 5.2675562) with tilt (-6.0404009e-15 3.9788386e-15 5.2992594e-15) triclinic box = (-8.321044e-07 -8.321044e-07 -8.321044e-07) to (5.2688692 5.2688692 5.2688692) with tilt (-6.0404009e-15 3.9788386e-15 5.2992594e-15) triclinic box = (-8.321044e-07 -8.321044e-07 -8.321044e-07) to (5.2688692 5.2688692 5.2688692) with tilt (-6.0419065e-15 3.9788386e-15 5.2992594e-15) triclinic box = (-8.321044e-07 -8.321044e-07 -8.321044e-07) to (5.2688692 5.2688692 5.2688692) with tilt (-6.0419065e-15 3.9798304e-15 5.2992594e-15) triclinic box = (-8.321044e-07 -8.321044e-07 -8.321044e-07) to (5.2688692 5.2688692 5.2688692) with tilt (-6.0419065e-15 3.9798304e-15 5.3005803e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839881 estimated absolute RMS force accuracy = 1.7321002e-05 estimated relative force accuracy = 1.202877e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0016924186 -13.07042 2777554.4 2777554.4 2777554.4 0.025447701 -0.039199316 -0.042834866 -13.07042 2777554.4 2777554.4 2777554.4 0.025447701 -0.039199316 -0.042834866 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3231176e-07 -8.321044e-07 -8.321044e-07) to (5.2701821 5.2688692 5.2688692) with tilt (-6.0419065e-15 3.9798304e-15 5.3005803e-15) triclinic box = (-8.3231176e-07 -8.3231175e-07 -8.321044e-07) to (5.2701821 5.2701821 5.2688692) with tilt (-6.0419065e-15 3.9798304e-15 5.3005803e-15) triclinic box = (-8.3231176e-07 -8.3231175e-07 -8.3231176e-07) to (5.2701821 5.2701821 5.2701821) with tilt (-6.0419065e-15 3.9798304e-15 5.3005803e-15) triclinic box = (-8.3231176e-07 -8.3231175e-07 -8.3231176e-07) to (5.2701821 5.2701821 5.2701821) with tilt (-6.0434121e-15 3.9798304e-15 5.3005803e-15) triclinic box = (-8.3231176e-07 -8.3231175e-07 -8.3231176e-07) to (5.2701821 5.2701821 5.2701821) with tilt (-6.0434121e-15 3.9808221e-15 5.3005803e-15) triclinic box = (-8.3231176e-07 -8.3231175e-07 -8.3231176e-07) to (5.2701821 5.2701821 5.2701821) with tilt (-6.0434121e-15 3.9808221e-15 5.3019011e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18398556 estimated absolute RMS force accuracy = 1.7319003e-05 estimated relative force accuracy = 1.2027382e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0017085367 -13.068969 2772464 2772464 2772464 -0.037486316 -0.0021976559 -0.01915728 -13.068969 2772464 2772464 2772464 -0.037486316 -0.0021976559 -0.01915728 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3251911e-07 -8.3231175e-07 -8.3231176e-07) to (5.2714951 5.2701821 5.2701821) with tilt (-6.0434121e-15 3.9808221e-15 5.3019011e-15) triclinic box = (-8.3251911e-07 -8.325191e-07 -8.3231176e-07) to (5.2714951 5.2714951 5.2701821) with tilt (-6.0434121e-15 3.9808221e-15 5.3019011e-15) triclinic box = (-8.3251911e-07 -8.325191e-07 -8.3251911e-07) to (5.2714951 5.2714951 5.2714951) with tilt (-6.0434121e-15 3.9808221e-15 5.3019011e-15) triclinic box = (-8.3251911e-07 -8.325191e-07 -8.3251911e-07) to (5.2714951 5.2714951 5.2714951) with tilt (-6.0449177e-15 3.9808221e-15 5.3019011e-15) triclinic box = (-8.3251911e-07 -8.325191e-07 -8.3251911e-07) to (5.2714951 5.2714951 5.2714951) with tilt (-6.0449177e-15 3.9818138e-15 5.3019011e-15) triclinic box = (-8.3251911e-07 -8.325191e-07 -8.3251911e-07) to (5.2714951 5.2714951 5.2714951) with tilt (-6.0449177e-15 3.9818138e-15 5.303222e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18398302 estimated absolute RMS force accuracy = 1.7317006e-05 estimated relative force accuracy = 1.2025995e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0017231663 -13.067515 2767382.9 2767382.9 2767382.9 -0.012719792 -0.033728018 -0.055117998 -13.067515 2767382.9 2767382.9 2767382.9 -0.012719792 -0.033728018 -0.055117998 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3272646e-07 -8.325191e-07 -8.3251911e-07) to (5.272808 5.2714951 5.2714951) with tilt (-6.0449177e-15 3.9818138e-15 5.303222e-15) triclinic box = (-8.3272646e-07 -8.3272646e-07 -8.3251911e-07) to (5.272808 5.272808 5.2714951) with tilt (-6.0449177e-15 3.9818138e-15 5.303222e-15) triclinic box = (-8.3272646e-07 -8.3272646e-07 -8.3272646e-07) to (5.272808 5.272808 5.272808) with tilt (-6.0449177e-15 3.9818138e-15 5.303222e-15) triclinic box = (-8.3272646e-07 -8.3272646e-07 -8.3272646e-07) to (5.272808 5.272808 5.272808) with tilt (-6.0464232e-15 3.9818138e-15 5.303222e-15) triclinic box = (-8.3272646e-07 -8.3272646e-07 -8.3272646e-07) to (5.272808 5.272808 5.272808) with tilt (-6.0464232e-15 3.9828056e-15 5.303222e-15) triclinic box = (-8.3272646e-07 -8.3272646e-07 -8.3272646e-07) to (5.272808 5.272808 5.272808) with tilt (-6.0464232e-15 3.9828056e-15 5.3045429e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18398048 estimated absolute RMS force accuracy = 1.7315011e-05 estimated relative force accuracy = 1.202461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0017389869 -13.066057 2762313.7 2762313.7 2762313.7 -0.028792228 -0.043253605 -0.019866457 -13.066057 2762313.7 2762313.7 2762313.7 -0.028792228 -0.043253605 -0.019866457 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3293381e-07 -8.3272646e-07 -8.3272646e-07) to (5.274121 5.272808 5.272808) with tilt (-6.0464232e-15 3.9828056e-15 5.3045429e-15) triclinic box = (-8.3293381e-07 -8.3293381e-07 -8.3272646e-07) to (5.274121 5.274121 5.272808) with tilt (-6.0464232e-15 3.9828056e-15 5.3045429e-15) triclinic box = (-8.3293381e-07 -8.3293381e-07 -8.3293381e-07) to (5.274121 5.274121 5.274121) with tilt (-6.0464232e-15 3.9828056e-15 5.3045429e-15) triclinic box = (-8.3293381e-07 -8.3293381e-07 -8.3293381e-07) to (5.274121 5.274121 5.274121) with tilt (-6.0479288e-15 3.9828056e-15 5.3045429e-15) triclinic box = (-8.3293381e-07 -8.3293381e-07 -8.3293381e-07) to (5.274121 5.274121 5.274121) with tilt (-6.0479288e-15 3.9837973e-15 5.3045429e-15) triclinic box = (-8.3293381e-07 -8.3293381e-07 -8.3293381e-07) to (5.274121 5.274121 5.274121) with tilt (-6.0479288e-15 3.9837973e-15 5.3058637e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397795 estimated absolute RMS force accuracy = 1.7313017e-05 estimated relative force accuracy = 1.2023225e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0017545832 -13.064606 2757252.7 2757252.7 2757252.7 0.0085591786 0.019899294 0.025711809 -13.064606 2757252.7 2757252.7 2757252.7 0.0085591786 0.019899294 0.025711809 Loop time of 4.9e-07 on 1 procs for 0 steps with 20 atoms 204.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3314116e-07 -8.3293381e-07 -8.3293381e-07) to (5.2754339 5.274121 5.274121) with tilt (-6.0479288e-15 3.9837973e-15 5.3058637e-15) triclinic box = (-8.3314116e-07 -8.3314116e-07 -8.3293381e-07) to (5.2754339 5.2754339 5.274121) with tilt (-6.0479288e-15 3.9837973e-15 5.3058637e-15) triclinic box = (-8.3314116e-07 -8.3314116e-07 -8.3314117e-07) to (5.2754339 5.2754339 5.2754339) with tilt (-6.0479288e-15 3.9837973e-15 5.3058637e-15) triclinic box = (-8.3314116e-07 -8.3314116e-07 -8.3314117e-07) to (5.2754339 5.2754339 5.2754339) with tilt (-6.0494344e-15 3.9837973e-15 5.3058637e-15) triclinic box = (-8.3314116e-07 -8.3314116e-07 -8.3314117e-07) to (5.2754339 5.2754339 5.2754339) with tilt (-6.0494344e-15 3.984789e-15 5.3058637e-15) triclinic box = (-8.3314116e-07 -8.3314116e-07 -8.3314117e-07) to (5.2754339 5.2754339 5.2754339) with tilt (-6.0494344e-15 3.984789e-15 5.3071846e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397541 estimated absolute RMS force accuracy = 1.7311026e-05 estimated relative force accuracy = 1.2021842e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0017756185 -13.063141 2752206 2752206.1 2752206 0.0053432189 0.018207473 0.060036558 -13.063141 2752206 2752206.1 2752206 0.0053432189 0.018207473 0.060036558 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3334852e-07 -8.3314116e-07 -8.3314117e-07) to (5.2767469 5.2754339 5.2754339) with tilt (-6.0494344e-15 3.984789e-15 5.3071846e-15) triclinic box = (-8.3334852e-07 -8.3334851e-07 -8.3314117e-07) to (5.2767469 5.2767469 5.2754339) with tilt (-6.0494344e-15 3.984789e-15 5.3071846e-15) triclinic box = (-8.3334852e-07 -8.3334851e-07 -8.3334852e-07) to (5.2767469 5.2767469 5.2767469) with tilt (-6.0494344e-15 3.984789e-15 5.3071846e-15) triclinic box = (-8.3334852e-07 -8.3334851e-07 -8.3334852e-07) to (5.2767469 5.2767469 5.2767469) with tilt (-6.05094e-15 3.984789e-15 5.3071846e-15) triclinic box = (-8.3334852e-07 -8.3334851e-07 -8.3334852e-07) to (5.2767469 5.2767469 5.2767469) with tilt (-6.05094e-15 3.9857808e-15 5.3071846e-15) triclinic box = (-8.3334852e-07 -8.3334851e-07 -8.3334852e-07) to (5.2767469 5.2767469 5.2767469) with tilt (-6.05094e-15 3.9857808e-15 5.3085054e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397287 estimated absolute RMS force accuracy = 1.7309035e-05 estimated relative force accuracy = 1.202046e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0017864945 -13.061688 2747164.9 2747164.9 2747165 -0.0096727417 -0.04567025 -0.02434322 -13.061688 2747164.9 2747164.9 2747165 -0.0096727417 -0.04567025 -0.02434322 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-8.3355587e-07 -8.3334851e-07 -8.3334852e-07) to (5.2780598 5.2767469 5.2767469) with tilt (-6.05094e-15 3.9857808e-15 5.3085054e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3334852e-07) to (5.2780598 5.2780598 5.2767469) with tilt (-6.05094e-15 3.9857808e-15 5.3085054e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.05094e-15 3.9857808e-15 5.3085054e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9857808e-15 5.3085054e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9867725e-15 5.3085054e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9867725e-15 5.3098263e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397034 estimated absolute RMS force accuracy = 1.7307047e-05 estimated relative force accuracy = 1.2019079e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 555 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0.0018037479 -13.060217 2742136.3 2742136.4 2742136.3 0.042402439 0.02621839 0.012337606 -13.060217 2742136.3 2742136.4 2742136.3 0.042402439 0.02621839 0.012337606 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2742136.3596807974391 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9867725e-15 5.3098263e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9867725e-15 5.3098263e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9867725e-15 5.3098263e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9867725e-15 5.3098263e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9867725e-15 5.3098263e-15) triclinic box = (-8.3355587e-07 -8.3355586e-07 -8.3355587e-07) to (5.2780598 5.2780598 5.2780598) with tilt (-6.0524456e-15 3.9867725e-15 5.3098263e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397034 estimated absolute RMS force accuracy = 1.7307047e-05 estimated relative force accuracy = 1.2019079e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 555 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 555 0 -13.060217 2742136.3 2742136.4 2742136.3 0.04240244 0.02621839 0.012337607 -13.060217 2742136.3 2742136.4 2742136.3 0.04240244 0.02621839 0.012337607 557 0 -13.060218 2742135.2 2742135.2 2742135.2 0.012846998 0.031792024 0.041767904 -13.060218 2742135.2 2742135.2 2742135.2 0.012846998 0.031792024 0.041767904 Loop time of 0.069554 on 1 procs for 2 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.0602168069337 -13.060217747509 -13.060217747509 Force two-norm initial, final = 435.87549 435.87535 Force max component initial, final = 251.65283 251.65275 Final line search alpha, max atom move = 7.5792879e-13 1.9073486e-10 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061395 | 0.061395 | 0.061395 | 0.0 | 88.27 Bond | 1.1734e-05 | 1.1734e-05 | 1.1734e-05 | 0.0 | 0.02 Kspace | 0.00017425 | 0.00017425 | 0.00017425 | 0.0 | 0.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034111 | 0.0034111 | 0.0034111 | 0.0 | 4.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.486e-06 | 7.486e-06 | 7.486e-06 | 0.0 | 0.01 Other | | 0.004555 | | | 6.55 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397034 estimated absolute RMS force accuracy = 1.7307047e-05 estimated relative force accuracy = 1.2019079e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 557 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 557 0.0018042574 -13.060218 2742135.2 2742135.2 2742135.2 0.012846986 0.031792245 0.041768116 -13.060218 2742135.2 2742135.2 2742135.2 0.012846986 0.031792245 0.041768116 571 0.0017649136 -13.060217 2742135.3 2742135.4 2742135.3 0.015647968 -0.0023586145 -0.01758625 -13.060217 2742135.3 2742135.4 2742135.3 0.015647968 -0.0023586145 -0.01758625 Loop time of 0.0305744 on 1 procs for 14 steps with 20 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.0602177475082 -13.0602177031971 -13.060217123055 Force two-norm initial, final = 0.010393734 0.0099604381 Force max component initial, final = 0.0018042574 0.0017649136 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02875 | 0.02875 | 0.02875 | 0.0 | 94.03 Bond | 3.747e-06 | 3.747e-06 | 3.747e-06 | 0.0 | 0.01 Kspace | 6.932e-05 | 6.932e-05 | 6.932e-05 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016095 | 0.0016095 | 0.0016095 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001419 | | | 0.46 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (-9.5760269e-07 -9.6241477e-07 -9.6241477e-07) to (5.2516696 5.2780599 5.2780599) with tilt (-2.0672826e-15 6.4508904e-15 6.4693686e-15) triclinic box = (-9.5760269e-07 -9.5760269e-07 -9.6241477e-07) to (5.2516696 5.2516696 5.2780599) with tilt (-2.0672826e-15 6.4508904e-15 6.4693686e-15) triclinic box = (-9.5760269e-07 -9.5760269e-07 -9.5760269e-07) to (5.2516696 5.2516696 5.2516696) with tilt (-2.0672826e-15 6.4508904e-15 6.4693686e-15) triclinic box = (-9.5760269e-07 -9.5760269e-07 -9.5760269e-07) to (5.2516696 5.2516696 5.2516696) with tilt (-2.0569462e-15 6.4508904e-15 6.4693686e-15) triclinic box = (-9.5760269e-07 -9.5760269e-07 -9.5760269e-07) to (5.2516696 5.2516696 5.2516696) with tilt (-2.0569462e-15 6.418636e-15 6.4693686e-15) triclinic box = (-9.5760269e-07 -9.5760269e-07 -9.5760269e-07) to (5.2516696 5.2516696 5.2516696) with tilt (-2.0569462e-15 6.418636e-15 6.4370217e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18402142 estimated absolute RMS force accuracy = 1.7347351e-05 estimated relative force accuracy = 1.2047068e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0020547006 -13.089228 2845190.8 2845190.8 2845190.8 -0.011445046 -0.0060889695 -0.018242192 -13.089228 2845190.8 2845190.8 2845190.8 -0.011445046 -0.0060889695 -0.018242192 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.578433e-07 -9.5760269e-07 -9.5760269e-07) to (5.2529892 5.2516696 5.2516696) with tilt (-2.0569462e-15 6.418636e-15 6.4370217e-15) triclinic box = (-9.578433e-07 -9.578433e-07 -9.5760269e-07) to (5.2529892 5.2529892 5.2516696) with tilt (-2.0569462e-15 6.418636e-15 6.4370217e-15) triclinic box = (-9.578433e-07 -9.578433e-07 -9.578433e-07) to (5.2529892 5.2529892 5.2529892) with tilt (-2.0569462e-15 6.418636e-15 6.4370217e-15) triclinic box = (-9.578433e-07 -9.578433e-07 -9.578433e-07) to (5.2529892 5.2529892 5.2529892) with tilt (-2.057463e-15 6.418636e-15 6.4370217e-15) triclinic box = (-9.578433e-07 -9.578433e-07 -9.578433e-07) to (5.2529892 5.2529892 5.2529892) with tilt (-2.057463e-15 6.4202487e-15 6.4370217e-15) triclinic box = (-9.578433e-07 -9.578433e-07 -9.578433e-07) to (5.2529892 5.2529892 5.2529892) with tilt (-2.057463e-15 6.4202487e-15 6.4386391e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18401886 estimated absolute RMS force accuracy = 1.7345318e-05 estimated relative force accuracy = 1.2045657e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0020398546 -13.08781 2839933.5 2839933.4 2839933.4 0.031211813 0.024990381 0.069241981 -13.08781 2839933.5 2839933.4 2839933.4 0.031211813 0.024990381 0.069241981 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61776 ave 61776 max 61776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61776 Ave neighs/atom = 3088.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.580839e-07 -9.578433e-07 -9.578433e-07) to (5.2543087 5.2529892 5.2529892) with tilt (-2.057463e-15 6.4202487e-15 6.4386391e-15) triclinic box = (-9.580839e-07 -9.580839e-07 -9.578433e-07) to (5.2543087 5.2543087 5.2529892) with tilt (-2.057463e-15 6.4202487e-15 6.4386391e-15) triclinic box = (-9.580839e-07 -9.580839e-07 -9.580839e-07) to (5.2543087 5.2543087 5.2543087) with tilt (-2.057463e-15 6.4202487e-15 6.4386391e-15) triclinic box = (-9.580839e-07 -9.580839e-07 -9.580839e-07) to (5.2543087 5.2543087 5.2543087) with tilt (-2.0579798e-15 6.4202487e-15 6.4386391e-15) triclinic box = (-9.580839e-07 -9.580839e-07 -9.580839e-07) to (5.2543087 5.2543087 5.2543087) with tilt (-2.0579798e-15 6.4218614e-15 6.4386391e-15) triclinic box = (-9.580839e-07 -9.580839e-07 -9.580839e-07) to (5.2543087 5.2543087 5.2543087) with tilt (-2.0579798e-15 6.4218614e-15 6.4402564e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1840163 estimated absolute RMS force accuracy = 1.7343288e-05 estimated relative force accuracy = 1.2044247e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0020234055 -13.086369 2834693 2834693 2834692.9 0.011233909 0.027339434 0.039507671 -13.086369 2834693 2834693 2834692.9 0.011233909 0.027339434 0.039507671 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61584 ave 61584 max 61584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61584 Ave neighs/atom = 3079.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.583245e-07 -9.580839e-07 -9.580839e-07) to (5.2556282 5.2543087 5.2543087) with tilt (-2.0579798e-15 6.4218614e-15 6.4402564e-15) triclinic box = (-9.583245e-07 -9.583245e-07 -9.580839e-07) to (5.2556282 5.2556282 5.2543087) with tilt (-2.0579798e-15 6.4218614e-15 6.4402564e-15) triclinic box = (-9.583245e-07 -9.583245e-07 -9.5832451e-07) to (5.2556282 5.2556282 5.2556282) with tilt (-2.0579798e-15 6.4218614e-15 6.4402564e-15) triclinic box = (-9.583245e-07 -9.583245e-07 -9.5832451e-07) to (5.2556282 5.2556282 5.2556282) with tilt (-2.0584966e-15 6.4218614e-15 6.4402564e-15) triclinic box = (-9.583245e-07 -9.583245e-07 -9.5832451e-07) to (5.2556282 5.2556282 5.2556282) with tilt (-2.0584966e-15 6.4234741e-15 6.4402564e-15) triclinic box = (-9.583245e-07 -9.583245e-07 -9.5832451e-07) to (5.2556282 5.2556282 5.2556282) with tilt (-2.0584966e-15 6.4234741e-15 6.4418738e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18401374 estimated absolute RMS force accuracy = 1.7341259e-05 estimated relative force accuracy = 1.2042838e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0020109866 -13.084946 2829464 2829464 2829464 0.0046286476 0.005893006 0.00036417357 -13.084946 2829464 2829464 2829464 0.0046286476 0.005893006 0.00036417357 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61584 ave 61584 max 61584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61584 Ave neighs/atom = 3079.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5856511e-07 -9.583245e-07 -9.5832451e-07) to (5.2569477 5.2556282 5.2556282) with tilt (-2.0584966e-15 6.4234741e-15 6.4418738e-15) triclinic box = (-9.5856511e-07 -9.5856511e-07 -9.5832451e-07) to (5.2569477 5.2569477 5.2556282) with tilt (-2.0584966e-15 6.4234741e-15 6.4418738e-15) triclinic box = (-9.5856511e-07 -9.5856511e-07 -9.5856511e-07) to (5.2569477 5.2569477 5.2569477) with tilt (-2.0584966e-15 6.4234741e-15 6.4418738e-15) triclinic box = (-9.5856511e-07 -9.5856511e-07 -9.5856511e-07) to (5.2569477 5.2569477 5.2569477) with tilt (-2.0590135e-15 6.4234741e-15 6.4418738e-15) triclinic box = (-9.5856511e-07 -9.5856511e-07 -9.5856511e-07) to (5.2569477 5.2569477 5.2569477) with tilt (-2.0590135e-15 6.4250868e-15 6.4418738e-15) triclinic box = (-9.5856511e-07 -9.5856511e-07 -9.5856511e-07) to (5.2569477 5.2569477 5.2569477) with tilt (-2.0590135e-15 6.4250868e-15 6.4434911e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18401118 estimated absolute RMS force accuracy = 1.7339233e-05 estimated relative force accuracy = 1.2041431e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0019958005 -13.083494 2824244.9 2824244.9 2824244.9 -0.010748277 -0.0056682187 -0.010089089 -13.083494 2824244.9 2824244.9 2824244.9 -0.010748277 -0.0056682187 -0.010089089 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61584 ave 61584 max 61584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61584 Ave neighs/atom = 3079.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5880571e-07 -9.5856511e-07 -9.5856511e-07) to (5.2582672 5.2569477 5.2569477) with tilt (-2.0590135e-15 6.4250868e-15 6.4434911e-15) triclinic box = (-9.5880571e-07 -9.5880571e-07 -9.5856511e-07) to (5.2582672 5.2582672 5.2569477) with tilt (-2.0590135e-15 6.4250868e-15 6.4434911e-15) triclinic box = (-9.5880571e-07 -9.5880571e-07 -9.5880571e-07) to (5.2582672 5.2582672 5.2582672) with tilt (-2.0590135e-15 6.4250868e-15 6.4434911e-15) triclinic box = (-9.5880571e-07 -9.5880571e-07 -9.5880571e-07) to (5.2582672 5.2582672 5.2582672) with tilt (-2.0595303e-15 6.4250868e-15 6.4434911e-15) triclinic box = (-9.5880571e-07 -9.5880571e-07 -9.5880571e-07) to (5.2582672 5.2582672 5.2582672) with tilt (-2.0595303e-15 6.4266996e-15 6.4434911e-15) triclinic box = (-9.5880571e-07 -9.5880571e-07 -9.5880571e-07) to (5.2582672 5.2582672 5.2582672) with tilt (-2.0595303e-15 6.4266996e-15 6.4451084e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18400863 estimated absolute RMS force accuracy = 1.7337207e-05 estimated relative force accuracy = 1.2040024e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0019808477 -13.082062 2819033.8 2819033.8 2819033.8 -0.0076191012 0.018356596 -0.0037948643 -13.082062 2819033.8 2819033.8 2819033.8 -0.0076191012 0.018356596 -0.0037948643 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61488 ave 61488 max 61488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61488 Ave neighs/atom = 3074.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5904632e-07 -9.5880571e-07 -9.5880571e-07) to (5.2595867 5.2582672 5.2582672) with tilt (-2.0595303e-15 6.4266996e-15 6.4451084e-15) triclinic box = (-9.5904632e-07 -9.5904632e-07 -9.5880571e-07) to (5.2595867 5.2595867 5.2582672) with tilt (-2.0595303e-15 6.4266996e-15 6.4451084e-15) triclinic box = (-9.5904632e-07 -9.5904632e-07 -9.5904632e-07) to (5.2595867 5.2595867 5.2595867) with tilt (-2.0595303e-15 6.4266996e-15 6.4451084e-15) triclinic box = (-9.5904632e-07 -9.5904632e-07 -9.5904632e-07) to (5.2595867 5.2595867 5.2595867) with tilt (-2.0600471e-15 6.4266996e-15 6.4451084e-15) triclinic box = (-9.5904632e-07 -9.5904632e-07 -9.5904632e-07) to (5.2595867 5.2595867 5.2595867) with tilt (-2.0600471e-15 6.4283123e-15 6.4451084e-15) triclinic box = (-9.5904632e-07 -9.5904632e-07 -9.5904632e-07) to (5.2595867 5.2595867 5.2595867) with tilt (-2.0600471e-15 6.4283123e-15 6.4467258e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18400607 estimated absolute RMS force accuracy = 1.7335184e-05 estimated relative force accuracy = 1.2038619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0019669814 -13.080625 2813833.6 2813833.6 2813833.6 0.00061635107 -0.010790773 -0.024430779 -13.080625 2813833.6 2813833.6 2813833.6 0.00061635107 -0.010790773 -0.024430779 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61392 ave 61392 max 61392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61392 Ave neighs/atom = 3069.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5928692e-07 -9.5904632e-07 -9.5904632e-07) to (5.2609062 5.2595867 5.2595867) with tilt (-2.0600471e-15 6.4283123e-15 6.4467258e-15) triclinic box = (-9.5928692e-07 -9.5928692e-07 -9.5904632e-07) to (5.2609062 5.2609062 5.2595867) with tilt (-2.0600471e-15 6.4283123e-15 6.4467258e-15) triclinic box = (-9.5928692e-07 -9.5928692e-07 -9.5928692e-07) to (5.2609062 5.2609062 5.2609062) with tilt (-2.0600471e-15 6.4283123e-15 6.4467258e-15) triclinic box = (-9.5928692e-07 -9.5928692e-07 -9.5928692e-07) to (5.2609062 5.2609062 5.2609062) with tilt (-2.0605639e-15 6.4283123e-15 6.4467258e-15) triclinic box = (-9.5928692e-07 -9.5928692e-07 -9.5928692e-07) to (5.2609062 5.2609062 5.2609062) with tilt (-2.0605639e-15 6.429925e-15 6.4467258e-15) triclinic box = (-9.5928692e-07 -9.5928692e-07 -9.5928692e-07) to (5.2609062 5.2609062 5.2609062) with tilt (-2.0605639e-15 6.429925e-15 6.4483431e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18400351 estimated absolute RMS force accuracy = 1.7333163e-05 estimated relative force accuracy = 1.2037215e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0019531673 -13.079175 2808649 2808649.1 2808649 -0.029767104 -0.072089282 -0.044301141 -13.079175 2808649 2808649.1 2808649 -0.029767104 -0.072089282 -0.044301141 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61392 ave 61392 max 61392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61392 Ave neighs/atom = 3069.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5952752e-07 -9.5928692e-07 -9.5928692e-07) to (5.2622258 5.2609062 5.2609062) with tilt (-2.0605639e-15 6.429925e-15 6.4483431e-15) triclinic box = (-9.5952752e-07 -9.5952752e-07 -9.5928692e-07) to (5.2622258 5.2622258 5.2609062) with tilt (-2.0605639e-15 6.429925e-15 6.4483431e-15) triclinic box = (-9.5952752e-07 -9.5952752e-07 -9.5952752e-07) to (5.2622258 5.2622258 5.2622258) with tilt (-2.0605639e-15 6.429925e-15 6.4483431e-15) triclinic box = (-9.5952752e-07 -9.5952752e-07 -9.5952752e-07) to (5.2622258 5.2622258 5.2622258) with tilt (-2.0610807e-15 6.429925e-15 6.4483431e-15) triclinic box = (-9.5952752e-07 -9.5952752e-07 -9.5952752e-07) to (5.2622258 5.2622258 5.2622258) with tilt (-2.0610807e-15 6.4315377e-15 6.4483431e-15) triclinic box = (-9.5952752e-07 -9.5952752e-07 -9.5952752e-07) to (5.2622258 5.2622258 5.2622258) with tilt (-2.0610807e-15 6.4315377e-15 6.4499605e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18400096 estimated absolute RMS force accuracy = 1.7331143e-05 estimated relative force accuracy = 1.2035813e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0019394371 -13.077727 2803468.7 2803468.7 2803468.6 -0.0032751163 -0.020960608 0.015477992 -13.077727 2803468.7 2803468.7 2803468.6 -0.0032751163 -0.020960608 0.015477992 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61296 ave 61296 max 61296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61296 Ave neighs/atom = 3064.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5976813e-07 -9.5952752e-07 -9.5952752e-07) to (5.2635453 5.2622258 5.2622258) with tilt (-2.0610807e-15 6.4315377e-15 6.4499605e-15) triclinic box = (-9.5976813e-07 -9.5976813e-07 -9.5952752e-07) to (5.2635453 5.2635453 5.2622258) with tilt (-2.0610807e-15 6.4315377e-15 6.4499605e-15) triclinic box = (-9.5976813e-07 -9.5976813e-07 -9.5976813e-07) to (5.2635453 5.2635453 5.2635453) with tilt (-2.0610807e-15 6.4315377e-15 6.4499605e-15) triclinic box = (-9.5976813e-07 -9.5976813e-07 -9.5976813e-07) to (5.2635453 5.2635453 5.2635453) with tilt (-2.0615976e-15 6.4315377e-15 6.4499605e-15) triclinic box = (-9.5976813e-07 -9.5976813e-07 -9.5976813e-07) to (5.2635453 5.2635453 5.2635453) with tilt (-2.0615976e-15 6.4331505e-15 6.4499605e-15) triclinic box = (-9.5976813e-07 -9.5976813e-07 -9.5976813e-07) to (5.2635453 5.2635453 5.2635453) with tilt (-2.0615976e-15 6.4331505e-15 6.4515778e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839984 estimated absolute RMS force accuracy = 1.7329125e-05 estimated relative force accuracy = 1.2034412e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0019245137 -13.076283 2798300.3 2798300.3 2798300.3 -0.0093865793 0.0045350764 0.012543957 -13.076283 2798300.3 2798300.3 2798300.3 -0.0093865793 0.0045350764 0.012543957 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61296 ave 61296 max 61296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61296 Ave neighs/atom = 3064.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6000873e-07 -9.5976813e-07 -9.5976813e-07) to (5.2648648 5.2635453 5.2635453) with tilt (-2.0615976e-15 6.4331505e-15 6.4515778e-15) triclinic box = (-9.6000873e-07 -9.6000873e-07 -9.5976813e-07) to (5.2648648 5.2648648 5.2635453) with tilt (-2.0615976e-15 6.4331505e-15 6.4515778e-15) triclinic box = (-9.6000873e-07 -9.6000873e-07 -9.6000873e-07) to (5.2648648 5.2648648 5.2648648) with tilt (-2.0615976e-15 6.4331505e-15 6.4515778e-15) triclinic box = (-9.6000873e-07 -9.6000873e-07 -9.6000873e-07) to (5.2648648 5.2648648 5.2648648) with tilt (-2.0621144e-15 6.4331505e-15 6.4515778e-15) triclinic box = (-9.6000873e-07 -9.6000873e-07 -9.6000873e-07) to (5.2648648 5.2648648 5.2648648) with tilt (-2.0621144e-15 6.4347632e-15 6.4515778e-15) triclinic box = (-9.6000873e-07 -9.6000873e-07 -9.6000873e-07) to (5.2648648 5.2648648 5.2648648) with tilt (-2.0621144e-15 6.4347632e-15 6.4531952e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18399585 estimated absolute RMS force accuracy = 1.7327109e-05 estimated relative force accuracy = 1.2033011e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0019105463 -13.074837 2793142.6 2793142.6 2793142.6 0.019423108 0.02978172 0.014703039 -13.074837 2793142.6 2793142.6 2793142.6 0.019423108 0.02978172 0.014703039 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61296 ave 61296 max 61296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61296 Ave neighs/atom = 3064.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6024933e-07 -9.6000873e-07 -9.6000873e-07) to (5.2661843 5.2648648 5.2648648) with tilt (-2.0621144e-15 6.4347632e-15 6.4531952e-15) triclinic box = (-9.6024933e-07 -9.6024933e-07 -9.6000873e-07) to (5.2661843 5.2661843 5.2648648) with tilt (-2.0621144e-15 6.4347632e-15 6.4531952e-15) triclinic box = (-9.6024933e-07 -9.6024933e-07 -9.6024934e-07) to (5.2661843 5.2661843 5.2661843) with tilt (-2.0621144e-15 6.4347632e-15 6.4531952e-15) triclinic box = (-9.6024933e-07 -9.6024933e-07 -9.6024934e-07) to (5.2661843 5.2661843 5.2661843) with tilt (-2.0626312e-15 6.4347632e-15 6.4531952e-15) triclinic box = (-9.6024933e-07 -9.6024933e-07 -9.6024934e-07) to (5.2661843 5.2661843 5.2661843) with tilt (-2.0626312e-15 6.4363759e-15 6.4531952e-15) triclinic box = (-9.6024933e-07 -9.6024933e-07 -9.6024934e-07) to (5.2661843 5.2661843 5.2661843) with tilt (-2.0626312e-15 6.4363759e-15 6.4548125e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18399329 estimated absolute RMS force accuracy = 1.7325095e-05 estimated relative force accuracy = 1.2031613e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0018957943 -13.07338 2787995.5 2787995.5 2787995.5 -0.019414728 -0.038376157 -0.043504248 -13.07338 2787995.5 2787995.5 2787995.5 -0.019414728 -0.038376157 -0.043504248 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61296 ave 61296 max 61296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61296 Ave neighs/atom = 3064.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6048994e-07 -9.6024933e-07 -9.6024934e-07) to (5.2675038 5.2661843 5.2661843) with tilt (-2.0626312e-15 6.4363759e-15 6.4548125e-15) triclinic box = (-9.6048994e-07 -9.6048994e-07 -9.6024934e-07) to (5.2675038 5.2675038 5.2661843) with tilt (-2.0626312e-15 6.4363759e-15 6.4548125e-15) triclinic box = (-9.6048994e-07 -9.6048994e-07 -9.6048994e-07) to (5.2675038 5.2675038 5.2675038) with tilt (-2.0626312e-15 6.4363759e-15 6.4548125e-15) triclinic box = (-9.6048994e-07 -9.6048994e-07 -9.6048994e-07) to (5.2675038 5.2675038 5.2675038) with tilt (-2.063148e-15 6.4363759e-15 6.4548125e-15) triclinic box = (-9.6048994e-07 -9.6048994e-07 -9.6048994e-07) to (5.2675038 5.2675038 5.2675038) with tilt (-2.063148e-15 6.4379886e-15 6.4548125e-15) triclinic box = (-9.6048994e-07 -9.6048994e-07 -9.6048994e-07) to (5.2675038 5.2675038 5.2675038) with tilt (-2.063148e-15 6.4379886e-15 6.4564298e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18399074 estimated absolute RMS force accuracy = 1.7323083e-05 estimated relative force accuracy = 1.2030215e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0018819398 -13.071923 2782858.5 2782858.5 2782858.5 -0.03354268 -0.054071591 -0.050651911 -13.071923 2782858.5 2782858.5 2782858.5 -0.03354268 -0.054071591 -0.050651911 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6073054e-07 -9.6048994e-07 -9.6048994e-07) to (5.2688233 5.2675038 5.2675038) with tilt (-2.063148e-15 6.4379886e-15 6.4564298e-15) triclinic box = (-9.6073054e-07 -9.6073054e-07 -9.6048994e-07) to (5.2688233 5.2688233 5.2675038) with tilt (-2.063148e-15 6.4379886e-15 6.4564298e-15) triclinic box = (-9.6073054e-07 -9.6073054e-07 -9.6073054e-07) to (5.2688233 5.2688233 5.2688233) with tilt (-2.063148e-15 6.4379886e-15 6.4564298e-15) triclinic box = (-9.6073054e-07 -9.6073054e-07 -9.6073054e-07) to (5.2688233 5.2688233 5.2688233) with tilt (-2.0636648e-15 6.4379886e-15 6.4564298e-15) triclinic box = (-9.6073054e-07 -9.6073054e-07 -9.6073054e-07) to (5.2688233 5.2688233 5.2688233) with tilt (-2.0636648e-15 6.4396013e-15 6.4564298e-15) triclinic box = (-9.6073054e-07 -9.6073054e-07 -9.6073054e-07) to (5.2688233 5.2688233 5.2688233) with tilt (-2.0636648e-15 6.4396013e-15 6.4580472e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18398819 estimated absolute RMS force accuracy = 1.7321072e-05 estimated relative force accuracy = 1.2028819e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0018669329 -13.07047 2777732.1 2777732.1 2777732.1 0.026456711 0.034678776 0.042613827 -13.07047 2777732.1 2777732.1 2777732.1 0.026456711 0.034678776 0.042613827 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6097115e-07 -9.6073054e-07 -9.6073054e-07) to (5.2701428 5.2688233 5.2688233) with tilt (-2.0636648e-15 6.4396013e-15 6.4580472e-15) triclinic box = (-9.6097115e-07 -9.6097115e-07 -9.6073054e-07) to (5.2701428 5.2701428 5.2688233) with tilt (-2.0636648e-15 6.4396013e-15 6.4580472e-15) triclinic box = (-9.6097115e-07 -9.6097115e-07 -9.6097115e-07) to (5.2701428 5.2701428 5.2701428) with tilt (-2.0636648e-15 6.4396013e-15 6.4580472e-15) triclinic box = (-9.6097115e-07 -9.6097115e-07 -9.6097115e-07) to (5.2701428 5.2701428 5.2701428) with tilt (-2.0641817e-15 6.4396013e-15 6.4580472e-15) triclinic box = (-9.6097115e-07 -9.6097115e-07 -9.6097115e-07) to (5.2701428 5.2701428 5.2701428) with tilt (-2.0641817e-15 6.4412141e-15 6.4580472e-15) triclinic box = (-9.6097115e-07 -9.6097115e-07 -9.6097115e-07) to (5.2701428 5.2701428 5.2701428) with tilt (-2.0641817e-15 6.4412141e-15 6.4596645e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18398564 estimated absolute RMS force accuracy = 1.7319063e-05 estimated relative force accuracy = 1.2027424e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0018521672 -13.069013 2772615.5 2772615.5 2772615.5 -0.0055406057 -0.010311739 0.022240803 -13.069013 2772615.5 2772615.5 2772615.5 -0.0055406057 -0.010311739 0.022240803 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6121175e-07 -9.6097115e-07 -9.6097115e-07) to (5.2714624 5.2701428 5.2701428) with tilt (-2.0641817e-15 6.4412141e-15 6.4596645e-15) triclinic box = (-9.6121175e-07 -9.6121175e-07 -9.6097115e-07) to (5.2714624 5.2714624 5.2701428) with tilt (-2.0641817e-15 6.4412141e-15 6.4596645e-15) triclinic box = (-9.6121175e-07 -9.6121175e-07 -9.6121175e-07) to (5.2714624 5.2714624 5.2714624) with tilt (-2.0641817e-15 6.4412141e-15 6.4596645e-15) triclinic box = (-9.6121175e-07 -9.6121175e-07 -9.6121175e-07) to (5.2714624 5.2714624 5.2714624) with tilt (-2.0646985e-15 6.4412141e-15 6.4596645e-15) triclinic box = (-9.6121175e-07 -9.6121175e-07 -9.6121175e-07) to (5.2714624 5.2714624 5.2714624) with tilt (-2.0646985e-15 6.4428268e-15 6.4596645e-15) triclinic box = (-9.6121175e-07 -9.6121175e-07 -9.6121175e-07) to (5.2714624 5.2714624 5.2714624) with tilt (-2.0646985e-15 6.4428268e-15 6.4612819e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18398309 estimated absolute RMS force accuracy = 1.7317056e-05 estimated relative force accuracy = 1.202603e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0018386148 -13.06755 2767509 2767509 2767509 -0.0017765419 -0.010203478 -0.025779437 -13.06755 2767509 2767509 2767509 -0.0017765419 -0.010203478 -0.025779437 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6145235e-07 -9.6121175e-07 -9.6121175e-07) to (5.2727819 5.2714624 5.2714624) with tilt (-2.0646985e-15 6.4428268e-15 6.4612819e-15) triclinic box = (-9.6145235e-07 -9.6145235e-07 -9.6121175e-07) to (5.2727819 5.2727819 5.2714624) with tilt (-2.0646985e-15 6.4428268e-15 6.4612819e-15) triclinic box = (-9.6145235e-07 -9.6145235e-07 -9.6145235e-07) to (5.2727819 5.2727819 5.2727819) with tilt (-2.0646985e-15 6.4428268e-15 6.4612819e-15) triclinic box = (-9.6145235e-07 -9.6145235e-07 -9.6145235e-07) to (5.2727819 5.2727819 5.2727819) with tilt (-2.0652153e-15 6.4428268e-15 6.4612819e-15) triclinic box = (-9.6145235e-07 -9.6145235e-07 -9.6145235e-07) to (5.2727819 5.2727819 5.2727819) with tilt (-2.0652153e-15 6.4444395e-15 6.4612819e-15) triclinic box = (-9.6145235e-07 -9.6145235e-07 -9.6145235e-07) to (5.2727819 5.2727819 5.2727819) with tilt (-2.0652153e-15 6.4444395e-15 6.4628992e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18398053 estimated absolute RMS force accuracy = 1.731505e-05 estimated relative force accuracy = 1.2024637e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0018231593 -13.066084 2762414.2 2762414.1 2762414.1 0.0064088331 -0.054394654 -0.027618205 -13.066084 2762414.2 2762414.1 2762414.1 0.0064088331 -0.054394654 -0.027618205 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6169296e-07 -9.6145235e-07 -9.6145235e-07) to (5.2741014 5.2727819 5.2727819) with tilt (-2.0652153e-15 6.4444395e-15 6.4628992e-15) triclinic box = (-9.6169296e-07 -9.6169296e-07 -9.6145235e-07) to (5.2741014 5.2741014 5.2727819) with tilt (-2.0652153e-15 6.4444395e-15 6.4628992e-15) triclinic box = (-9.6169296e-07 -9.6169296e-07 -9.6169296e-07) to (5.2741014 5.2741014 5.2741014) with tilt (-2.0652153e-15 6.4444395e-15 6.4628992e-15) triclinic box = (-9.6169296e-07 -9.6169296e-07 -9.6169296e-07) to (5.2741014 5.2741014 5.2741014) with tilt (-2.0657321e-15 6.4444395e-15 6.4628992e-15) triclinic box = (-9.6169296e-07 -9.6169296e-07 -9.6169296e-07) to (5.2741014 5.2741014 5.2741014) with tilt (-2.0657321e-15 6.4460522e-15 6.4628992e-15) triclinic box = (-9.6169296e-07 -9.6169296e-07 -9.6169296e-07) to (5.2741014 5.2741014 5.2741014) with tilt (-2.0657321e-15 6.4460522e-15 6.4645166e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397798 estimated absolute RMS force accuracy = 1.7313047e-05 estimated relative force accuracy = 1.2023246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0018095326 -13.064628 2757327.6 2757327.6 2757327.5 -0.041407495 -0.018160225 0.009500307 -13.064628 2757327.6 2757327.6 2757327.5 -0.041407495 -0.018160225 0.009500307 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17126 ave 17126 max 17126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61008 ave 61008 max 61008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61008 Ave neighs/atom = 3050.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6193356e-07 -9.6169296e-07 -9.6169296e-07) to (5.2754209 5.2741014 5.2741014) with tilt (-2.0657321e-15 6.4460522e-15 6.4645166e-15) triclinic box = (-9.6193356e-07 -9.6193356e-07 -9.6169296e-07) to (5.2754209 5.2754209 5.2741014) with tilt (-2.0657321e-15 6.4460522e-15 6.4645166e-15) triclinic box = (-9.6193356e-07 -9.6193356e-07 -9.6193356e-07) to (5.2754209 5.2754209 5.2754209) with tilt (-2.0657321e-15 6.4460522e-15 6.4645166e-15) triclinic box = (-9.6193356e-07 -9.6193356e-07 -9.6193356e-07) to (5.2754209 5.2754209 5.2754209) with tilt (-2.0662489e-15 6.4460522e-15 6.4645166e-15) triclinic box = (-9.6193356e-07 -9.6193356e-07 -9.6193356e-07) to (5.2754209 5.2754209 5.2754209) with tilt (-2.0662489e-15 6.447665e-15 6.4645166e-15) triclinic box = (-9.6193356e-07 -9.6193356e-07 -9.6193356e-07) to (5.2754209 5.2754209 5.2754209) with tilt (-2.0662489e-15 6.447665e-15 6.4661339e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397544 estimated absolute RMS force accuracy = 1.7311045e-05 estimated relative force accuracy = 1.2021855e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.001792983 -13.063156 2752255.5 2752255.5 2752255.5 0.016838321 -0.0090391507 -0.00051550666 -13.063156 2752255.5 2752255.5 2752255.5 0.016838321 -0.0090391507 -0.00051550666 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6217416e-07 -9.6193356e-07 -9.6193356e-07) to (5.2767404 5.2754209 5.2754209) with tilt (-2.0662489e-15 6.447665e-15 6.4661339e-15) triclinic box = (-9.6217416e-07 -9.6217416e-07 -9.6193356e-07) to (5.2767404 5.2767404 5.2754209) with tilt (-2.0662489e-15 6.447665e-15 6.4661339e-15) triclinic box = (-9.6217416e-07 -9.6217416e-07 -9.6217416e-07) to (5.2767404 5.2767404 5.2767404) with tilt (-2.0662489e-15 6.447665e-15 6.4661339e-15) triclinic box = (-9.6217416e-07 -9.6217416e-07 -9.6217416e-07) to (5.2767404 5.2767404 5.2767404) with tilt (-2.0667658e-15 6.447665e-15 6.4661339e-15) triclinic box = (-9.6217416e-07 -9.6217416e-07 -9.6217416e-07) to (5.2767404 5.2767404 5.2767404) with tilt (-2.0667658e-15 6.4492777e-15 6.4661339e-15) triclinic box = (-9.6217416e-07 -9.6217416e-07 -9.6217416e-07) to (5.2767404 5.2767404 5.2767404) with tilt (-2.0667658e-15 6.4492777e-15 6.4677512e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397289 estimated absolute RMS force accuracy = 1.7309045e-05 estimated relative force accuracy = 1.2020466e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0017803783 -13.061694 2747189.4 2747189.4 2747189.4 -0.020896721 -0.029912577 0.019041728 -13.061694 2747189.4 2747189.4 2747189.4 -0.020896721 -0.029912577 0.019041728 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6241477e-07 -9.6217416e-07 -9.6217416e-07) to (5.2780599 5.2767404 5.2767404) with tilt (-2.0667658e-15 6.4492777e-15 6.4677512e-15) triclinic box = (-9.6241477e-07 -9.6241477e-07 -9.6217416e-07) to (5.2780599 5.2780599 5.2767404) with tilt (-2.0667658e-15 6.4492777e-15 6.4677512e-15) triclinic box = (-9.6241477e-07 -9.6241477e-07 -9.6241477e-07) to (5.2780599 5.2780599 5.2780599) with tilt (-2.0667658e-15 6.4492777e-15 6.4677512e-15) triclinic box = (-9.6241477e-07 -9.6241477e-07 -9.6241477e-07) to (5.2780599 5.2780599 5.2780599) with tilt (-2.0672826e-15 6.4492777e-15 6.4677512e-15) triclinic box = (-9.6241477e-07 -9.6241477e-07 -9.6241477e-07) to (5.2780599 5.2780599 5.2780599) with tilt (-2.0672826e-15 6.4508904e-15 6.4677512e-15) triclinic box = (-9.6241477e-07 -9.6241477e-07 -9.6241477e-07) to (5.2780599 5.2780599 5.2780599) with tilt (-2.0672826e-15 6.4508904e-15 6.4693686e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397034 estimated absolute RMS force accuracy = 1.7307047e-05 estimated relative force accuracy = 1.2019079e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0017649136 -13.060217 2742135.3 2742135.4 2742135.3 0.015648069 -0.0023587177 -0.01758636 -13.060217 2742135.3 2742135.4 2742135.3 0.015648069 -0.0023587177 -0.01758636 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6265537e-07 -9.6241477e-07 -9.6241477e-07) to (5.2793795 5.2780599 5.2780599) with tilt (-2.0672826e-15 6.4508904e-15 6.4693686e-15) triclinic box = (-9.6265537e-07 -9.6265537e-07 -9.6241477e-07) to (5.2793795 5.2793795 5.2780599) with tilt (-2.0672826e-15 6.4508904e-15 6.4693686e-15) triclinic box = (-9.6265537e-07 -9.6265537e-07 -9.6265537e-07) to (5.2793795 5.2793795 5.2793795) with tilt (-2.0672826e-15 6.4508904e-15 6.4693686e-15) triclinic box = (-9.6265537e-07 -9.6265537e-07 -9.6265537e-07) to (5.2793795 5.2793795 5.2793795) with tilt (-2.0677994e-15 6.4508904e-15 6.4693686e-15) triclinic box = (-9.6265537e-07 -9.6265537e-07 -9.6265537e-07) to (5.2793795 5.2793795 5.2793795) with tilt (-2.0677994e-15 6.4525031e-15 6.4693686e-15) triclinic box = (-9.6265537e-07 -9.6265537e-07 -9.6265537e-07) to (5.2793795 5.2793795 5.2793795) with tilt (-2.0677994e-15 6.4525031e-15 6.4709859e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18396779 estimated absolute RMS force accuracy = 1.730505e-05 estimated relative force accuracy = 1.2017692e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0017510169 -13.058748 2737089.8 2737089.9 2737089.9 -0.043551121 -0.038834142 -0.045411332 -13.058748 2737089.8 2737089.9 2737089.9 -0.043551121 -0.038834142 -0.045411332 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6289597e-07 -9.6265537e-07 -9.6265537e-07) to (5.280699 5.2793795 5.2793795) with tilt (-2.0677994e-15 6.4525031e-15 6.4709859e-15) triclinic box = (-9.6289597e-07 -9.6289597e-07 -9.6265537e-07) to (5.280699 5.280699 5.2793795) with tilt (-2.0677994e-15 6.4525031e-15 6.4709859e-15) triclinic box = (-9.6289597e-07 -9.6289597e-07 -9.6289598e-07) to (5.280699 5.280699 5.280699) with tilt (-2.0677994e-15 6.4525031e-15 6.4709859e-15) triclinic box = (-9.6289597e-07 -9.6289597e-07 -9.6289598e-07) to (5.280699 5.280699 5.280699) with tilt (-2.0683162e-15 6.4525031e-15 6.4709859e-15) triclinic box = (-9.6289597e-07 -9.6289597e-07 -9.6289598e-07) to (5.280699 5.280699 5.280699) with tilt (-2.0683162e-15 6.4541159e-15 6.4709859e-15) triclinic box = (-9.6289597e-07 -9.6289597e-07 -9.6289598e-07) to (5.280699 5.280699 5.280699) with tilt (-2.0683162e-15 6.4541159e-15 6.4726033e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18396524 estimated absolute RMS force accuracy = 1.7303055e-05 estimated relative force accuracy = 1.2016307e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0017371317 -13.05727 2732052.9 2732052.9 2732053 0.0028099752 -0.010717249 0.016811161 -13.05727 2732052.9 2732052.9 2732053 0.0028099752 -0.010717249 0.016811161 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6313658e-07 -9.6289597e-07 -9.6289598e-07) to (5.2820185 5.280699 5.280699) with tilt (-2.0683162e-15 6.4541159e-15 6.4726033e-15) triclinic box = (-9.6313658e-07 -9.6313658e-07 -9.6289598e-07) to (5.2820185 5.2820185 5.280699) with tilt (-2.0683162e-15 6.4541159e-15 6.4726033e-15) triclinic box = (-9.6313658e-07 -9.6313658e-07 -9.6313658e-07) to (5.2820185 5.2820185 5.2820185) with tilt (-2.0683162e-15 6.4541159e-15 6.4726033e-15) triclinic box = (-9.6313658e-07 -9.6313658e-07 -9.6313658e-07) to (5.2820185 5.2820185 5.2820185) with tilt (-2.068833e-15 6.4541159e-15 6.4726033e-15) triclinic box = (-9.6313658e-07 -9.6313658e-07 -9.6313658e-07) to (5.2820185 5.2820185 5.2820185) with tilt (-2.068833e-15 6.4557286e-15 6.4726033e-15) triclinic box = (-9.6313658e-07 -9.6313658e-07 -9.6313658e-07) to (5.2820185 5.2820185 5.2820185) with tilt (-2.068833e-15 6.4557286e-15 6.4742206e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839627 estimated absolute RMS force accuracy = 1.7301062e-05 estimated relative force accuracy = 1.2014923e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0017223346 -13.055803 2727026.6 2727026.6 2727026.6 -0.018293179 -0.0092132059 0.020315776 -13.055803 2727026.6 2727026.6 2727026.6 -0.018293179 -0.0092132059 0.020315776 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6337718e-07 -9.6313658e-07 -9.6313658e-07) to (5.283338 5.2820185 5.2820185) with tilt (-2.068833e-15 6.4557286e-15 6.4742206e-15) triclinic box = (-9.6337718e-07 -9.6337718e-07 -9.6313658e-07) to (5.283338 5.283338 5.2820185) with tilt (-2.068833e-15 6.4557286e-15 6.4742206e-15) triclinic box = (-9.6337718e-07 -9.6337718e-07 -9.6337718e-07) to (5.283338 5.283338 5.283338) with tilt (-2.068833e-15 6.4557286e-15 6.4742206e-15) triclinic box = (-9.6337718e-07 -9.6337718e-07 -9.6337718e-07) to (5.283338 5.283338 5.283338) with tilt (-2.0693499e-15 6.4557286e-15 6.4742206e-15) triclinic box = (-9.6337718e-07 -9.6337718e-07 -9.6337718e-07) to (5.283338 5.283338 5.283338) with tilt (-2.0693499e-15 6.4573413e-15 6.4742206e-15) triclinic box = (-9.6337718e-07 -9.6337718e-07 -9.6337718e-07) to (5.283338 5.283338 5.283338) with tilt (-2.0693499e-15 6.4573413e-15 6.4758379e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18396015 estimated absolute RMS force accuracy = 1.7299071e-05 estimated relative force accuracy = 1.201354e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0017069614 -13.054315 2722013.1 2722013.2 2722013.2 -0.035211269 0.0022807968 -0.040868816 -13.054315 2722013.1 2722013.2 2722013.2 -0.035211269 0.0022807968 -0.040868816 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6361779e-07 -9.6337718e-07 -9.6337718e-07) to (5.2846575 5.283338 5.283338) with tilt (-2.0693499e-15 6.4573413e-15 6.4758379e-15) triclinic box = (-9.6361779e-07 -9.6361779e-07 -9.6337718e-07) to (5.2846575 5.2846575 5.283338) with tilt (-2.0693499e-15 6.4573413e-15 6.4758379e-15) triclinic box = (-9.6361779e-07 -9.6361779e-07 -9.6361779e-07) to (5.2846575 5.2846575 5.2846575) with tilt (-2.0693499e-15 6.4573413e-15 6.4758379e-15) triclinic box = (-9.6361779e-07 -9.6361779e-07 -9.6361779e-07) to (5.2846575 5.2846575 5.2846575) with tilt (-2.0698667e-15 6.4573413e-15 6.4758379e-15) triclinic box = (-9.6361779e-07 -9.6361779e-07 -9.6361779e-07) to (5.2846575 5.2846575 5.2846575) with tilt (-2.0698667e-15 6.458954e-15 6.4758379e-15) triclinic box = (-9.6361779e-07 -9.6361779e-07 -9.6361779e-07) to (5.2846575 5.2846575 5.2846575) with tilt (-2.0698667e-15 6.458954e-15 6.4774553e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18395761 estimated absolute RMS force accuracy = 1.7297082e-05 estimated relative force accuracy = 1.2012158e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0016956569 -13.052828 2717010.9 2717010.9 2717010.8 -0.017193281 -0.019597081 -0.0098514103 -13.052828 2717010.9 2717010.9 2717010.8 -0.017193281 -0.019597081 -0.0098514103 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60816 ave 60816 max 60816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60816 Ave neighs/atom = 3040.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6385839e-07 -9.6361779e-07 -9.6361779e-07) to (5.285977 5.2846575 5.2846575) with tilt (-2.0698667e-15 6.458954e-15 6.4774553e-15) triclinic box = (-9.6385839e-07 -9.6385839e-07 -9.6361779e-07) to (5.285977 5.285977 5.2846575) with tilt (-2.0698667e-15 6.458954e-15 6.4774553e-15) triclinic box = (-9.6385839e-07 -9.6385839e-07 -9.6385839e-07) to (5.285977 5.285977 5.285977) with tilt (-2.0698667e-15 6.458954e-15 6.4774553e-15) triclinic box = (-9.6385839e-07 -9.6385839e-07 -9.6385839e-07) to (5.285977 5.285977 5.285977) with tilt (-2.0703835e-15 6.458954e-15 6.4774553e-15) triclinic box = (-9.6385839e-07 -9.6385839e-07 -9.6385839e-07) to (5.285977 5.285977 5.285977) with tilt (-2.0703835e-15 6.4605667e-15 6.4774553e-15) triclinic box = (-9.6385839e-07 -9.6385839e-07 -9.6385839e-07) to (5.285977 5.285977 5.285977) with tilt (-2.0703835e-15 6.4605667e-15 6.4790726e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18395506 estimated absolute RMS force accuracy = 1.7295094e-05 estimated relative force accuracy = 1.2010778e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0016804547 -13.051361 2712014.6 2712014.6 2712014.5 -0.027406499 0.038391927 -0.034035052 -13.051361 2712014.6 2712014.6 2712014.5 -0.027406499 0.038391927 -0.034035052 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6409899e-07 -9.6385839e-07 -9.6385839e-07) to (5.2872965 5.285977 5.285977) with tilt (-2.0703835e-15 6.4605667e-15 6.4790726e-15) triclinic box = (-9.6409899e-07 -9.6409899e-07 -9.6385839e-07) to (5.2872965 5.2872965 5.285977) with tilt (-2.0703835e-15 6.4605667e-15 6.4790726e-15) triclinic box = (-9.6409899e-07 -9.6409899e-07 -9.6409899e-07) to (5.2872965 5.2872965 5.2872965) with tilt (-2.0703835e-15 6.4605667e-15 6.4790726e-15) triclinic box = (-9.6409899e-07 -9.6409899e-07 -9.6409899e-07) to (5.2872965 5.2872965 5.2872965) with tilt (-2.0709003e-15 6.4605667e-15 6.4790726e-15) triclinic box = (-9.6409899e-07 -9.6409899e-07 -9.6409899e-07) to (5.2872965 5.2872965 5.2872965) with tilt (-2.0709003e-15 6.4621795e-15 6.4790726e-15) triclinic box = (-9.6409899e-07 -9.6409899e-07 -9.6409899e-07) to (5.2872965 5.2872965 5.2872965) with tilt (-2.0709003e-15 6.4621795e-15 6.48069e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18395252 estimated absolute RMS force accuracy = 1.7293108e-05 estimated relative force accuracy = 1.2009399e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0016658855 -13.049865 2707031.7 2707031.6 2707031.7 0.023736815 0.020125865 0.011707419 -13.049865 2707031.7 2707031.6 2707031.7 0.023736815 0.020125865 0.011707419 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.643396e-07 -9.6409899e-07 -9.6409899e-07) to (5.2886161 5.2872965 5.2872965) with tilt (-2.0709003e-15 6.4621795e-15 6.48069e-15) triclinic box = (-9.643396e-07 -9.643396e-07 -9.6409899e-07) to (5.2886161 5.2886161 5.2872965) with tilt (-2.0709003e-15 6.4621795e-15 6.48069e-15) triclinic box = (-9.643396e-07 -9.643396e-07 -9.643396e-07) to (5.2886161 5.2886161 5.2886161) with tilt (-2.0709003e-15 6.4621795e-15 6.48069e-15) triclinic box = (-9.643396e-07 -9.643396e-07 -9.643396e-07) to (5.2886161 5.2886161 5.2886161) with tilt (-2.0714171e-15 6.4621795e-15 6.48069e-15) triclinic box = (-9.643396e-07 -9.643396e-07 -9.643396e-07) to (5.2886161 5.2886161 5.2886161) with tilt (-2.0714171e-15 6.4637922e-15 6.48069e-15) triclinic box = (-9.643396e-07 -9.643396e-07 -9.643396e-07) to (5.2886161 5.2886161 5.2886161) with tilt (-2.0714171e-15 6.4637922e-15 6.4823073e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18394997 estimated absolute RMS force accuracy = 1.7291124e-05 estimated relative force accuracy = 1.2008021e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0016527249 -13.048369 2702057.9 2702057.9 2702057.9 -0.061261681 -0.044266701 -0.033062728 -13.048369 2702057.9 2702057.9 2702057.9 -0.061261681 -0.044266701 -0.033062728 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.645802e-07 -9.643396e-07 -9.643396e-07) to (5.2899356 5.2886161 5.2886161) with tilt (-2.0714171e-15 6.4637922e-15 6.4823073e-15) triclinic box = (-9.645802e-07 -9.645802e-07 -9.643396e-07) to (5.2899356 5.2899356 5.2886161) with tilt (-2.0714171e-15 6.4637922e-15 6.4823073e-15) triclinic box = (-9.645802e-07 -9.645802e-07 -9.645802e-07) to (5.2899356 5.2899356 5.2899356) with tilt (-2.0714171e-15 6.4637922e-15 6.4823073e-15) triclinic box = (-9.645802e-07 -9.645802e-07 -9.645802e-07) to (5.2899356 5.2899356 5.2899356) with tilt (-2.071934e-15 6.4637922e-15 6.4823073e-15) triclinic box = (-9.645802e-07 -9.645802e-07 -9.645802e-07) to (5.2899356 5.2899356 5.2899356) with tilt (-2.071934e-15 6.4654049e-15 6.4823073e-15) triclinic box = (-9.645802e-07 -9.645802e-07 -9.645802e-07) to (5.2899356 5.2899356 5.2899356) with tilt (-2.071934e-15 6.4654049e-15 6.4839247e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18394743 estimated absolute RMS force accuracy = 1.7289141e-05 estimated relative force accuracy = 1.2006644e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0016383383 -13.046892 2697092.7 2697092.6 2697092.6 0.013091722 0.015069152 0.026394547 -13.046892 2697092.7 2697092.6 2697092.6 0.013091722 0.015069152 0.026394547 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.648208e-07 -9.645802e-07 -9.645802e-07) to (5.2912551 5.2899356 5.2899356) with tilt (-2.071934e-15 6.4654049e-15 6.4839247e-15) triclinic box = (-9.648208e-07 -9.648208e-07 -9.645802e-07) to (5.2912551 5.2912551 5.2899356) with tilt (-2.071934e-15 6.4654049e-15 6.4839247e-15) triclinic box = (-9.648208e-07 -9.648208e-07 -9.6482081e-07) to (5.2912551 5.2912551 5.2912551) with tilt (-2.071934e-15 6.4654049e-15 6.4839247e-15) triclinic box = (-9.648208e-07 -9.648208e-07 -9.6482081e-07) to (5.2912551 5.2912551 5.2912551) with tilt (-2.0724508e-15 6.4654049e-15 6.4839247e-15) triclinic box = (-9.648208e-07 -9.648208e-07 -9.6482081e-07) to (5.2912551 5.2912551 5.2912551) with tilt (-2.0724508e-15 6.4670176e-15 6.4839247e-15) triclinic box = (-9.648208e-07 -9.648208e-07 -9.6482081e-07) to (5.2912551 5.2912551 5.2912551) with tilt (-2.0724508e-15 6.4670176e-15 6.485542e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18394489 estimated absolute RMS force accuracy = 1.7287161e-05 estimated relative force accuracy = 1.2005269e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0016229761 -13.045409 2692136.2 2692136.2 2692136.2 0.010598887 -0.022104923 -0.0038478259 -13.045409 2692136.2 2692136.2 2692136.2 0.010598887 -0.022104923 -0.0038478259 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6506141e-07 -9.648208e-07 -9.6482081e-07) to (5.2925746 5.2912551 5.2912551) with tilt (-2.0724508e-15 6.4670176e-15 6.485542e-15) triclinic box = (-9.6506141e-07 -9.6506141e-07 -9.6482081e-07) to (5.2925746 5.2925746 5.2912551) with tilt (-2.0724508e-15 6.4670176e-15 6.485542e-15) triclinic box = (-9.6506141e-07 -9.6506141e-07 -9.6506141e-07) to (5.2925746 5.2925746 5.2925746) with tilt (-2.0724508e-15 6.4670176e-15 6.485542e-15) triclinic box = (-9.6506141e-07 -9.6506141e-07 -9.6506141e-07) to (5.2925746 5.2925746 5.2925746) with tilt (-2.0729676e-15 6.4670176e-15 6.485542e-15) triclinic box = (-9.6506141e-07 -9.6506141e-07 -9.6506141e-07) to (5.2925746 5.2925746 5.2925746) with tilt (-2.0729676e-15 6.4686304e-15 6.485542e-15) triclinic box = (-9.6506141e-07 -9.6506141e-07 -9.6506141e-07) to (5.2925746 5.2925746 5.2925746) with tilt (-2.0729676e-15 6.4686304e-15 6.4871593e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18394235 estimated absolute RMS force accuracy = 1.7285182e-05 estimated relative force accuracy = 1.2003894e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0016102786 -13.0439 2687194.7 2687194.7 2687194.7 -0.014179886 -0.021387752 0.025988008 -13.0439 2687194.7 2687194.7 2687194.7 -0.014179886 -0.021387752 0.025988008 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6530201e-07 -9.6506141e-07 -9.6506141e-07) to (5.2938941 5.2925746 5.2925746) with tilt (-2.0729676e-15 6.4686304e-15 6.4871593e-15) triclinic box = (-9.6530201e-07 -9.6530201e-07 -9.6506141e-07) to (5.2938941 5.2938941 5.2925746) with tilt (-2.0729676e-15 6.4686304e-15 6.4871593e-15) triclinic box = (-9.6530201e-07 -9.6530201e-07 -9.6530201e-07) to (5.2938941 5.2938941 5.2938941) with tilt (-2.0729676e-15 6.4686304e-15 6.4871593e-15) triclinic box = (-9.6530201e-07 -9.6530201e-07 -9.6530201e-07) to (5.2938941 5.2938941 5.2938941) with tilt (-2.0734844e-15 6.4686304e-15 6.4871593e-15) triclinic box = (-9.6530201e-07 -9.6530201e-07 -9.6530201e-07) to (5.2938941 5.2938941 5.2938941) with tilt (-2.0734844e-15 6.4702431e-15 6.4871593e-15) triclinic box = (-9.6530201e-07 -9.6530201e-07 -9.6530201e-07) to (5.2938941 5.2938941 5.2938941) with tilt (-2.0734844e-15 6.4702431e-15 6.4887767e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18393981 estimated absolute RMS force accuracy = 1.7283205e-05 estimated relative force accuracy = 1.2002521e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0015950408 -13.042408 2682259.8 2682259.8 2682259.8 -0.022996991 -0.020276973 0.033561753 -13.042408 2682259.8 2682259.8 2682259.8 -0.022996991 -0.020276973 0.033561753 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6554262e-07 -9.6530201e-07 -9.6530201e-07) to (5.2952136 5.2938941 5.2938941) with tilt (-2.0734844e-15 6.4702431e-15 6.4887767e-15) triclinic box = (-9.6554262e-07 -9.6554262e-07 -9.6530201e-07) to (5.2952136 5.2952136 5.2938941) with tilt (-2.0734844e-15 6.4702431e-15 6.4887767e-15) triclinic box = (-9.6554262e-07 -9.6554262e-07 -9.6554262e-07) to (5.2952136 5.2952136 5.2952136) with tilt (-2.0734844e-15 6.4702431e-15 6.4887767e-15) triclinic box = (-9.6554262e-07 -9.6554262e-07 -9.6554262e-07) to (5.2952136 5.2952136 5.2952136) with tilt (-2.0740012e-15 6.4702431e-15 6.4887767e-15) triclinic box = (-9.6554262e-07 -9.6554262e-07 -9.6554262e-07) to (5.2952136 5.2952136 5.2952136) with tilt (-2.0740012e-15 6.4718558e-15 6.4887767e-15) triclinic box = (-9.6554262e-07 -9.6554262e-07 -9.6554262e-07) to (5.2952136 5.2952136 5.2952136) with tilt (-2.0740012e-15 6.4718558e-15 6.490394e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18393727 estimated absolute RMS force accuracy = 1.7281229e-05 estimated relative force accuracy = 1.2001149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0015806729 -13.040921 2677333 2677332.9 2677332.9 0.041952424 0.015917462 0.013604228 -13.040921 2677333 2677332.9 2677332.9 0.041952424 0.015917462 0.013604228 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6578322e-07 -9.6554262e-07 -9.6554262e-07) to (5.2965331 5.2952136 5.2952136) with tilt (-2.0740012e-15 6.4718558e-15 6.490394e-15) triclinic box = (-9.6578322e-07 -9.6578322e-07 -9.6554262e-07) to (5.2965331 5.2965331 5.2952136) with tilt (-2.0740012e-15 6.4718558e-15 6.490394e-15) triclinic box = (-9.6578322e-07 -9.6578322e-07 -9.6578322e-07) to (5.2965331 5.2965331 5.2965331) with tilt (-2.0740012e-15 6.4718558e-15 6.490394e-15) triclinic box = (-9.6578322e-07 -9.6578322e-07 -9.6578322e-07) to (5.2965331 5.2965331 5.2965331) with tilt (-2.0745181e-15 6.4718558e-15 6.490394e-15) triclinic box = (-9.6578322e-07 -9.6578322e-07 -9.6578322e-07) to (5.2965331 5.2965331 5.2965331) with tilt (-2.0745181e-15 6.4734685e-15 6.490394e-15) triclinic box = (-9.6578322e-07 -9.6578322e-07 -9.6578322e-07) to (5.2965331 5.2965331 5.2965331) with tilt (-2.0745181e-15 6.4734685e-15 6.4920114e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18393473 estimated absolute RMS force accuracy = 1.7279255e-05 estimated relative force accuracy = 1.1999779e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0015662223 -13.03942 2672418.8 2672418.8 2672418.8 -0.039588294 0.037422641 0.033503896 -13.03942 2672418.8 2672418.8 2672418.8 -0.039588294 0.037422641 0.033503896 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6602382e-07 -9.6578322e-07 -9.6578322e-07) to (5.2978527 5.2965331 5.2965331) with tilt (-2.0745181e-15 6.4734685e-15 6.4920114e-15) triclinic box = (-9.6602382e-07 -9.6602382e-07 -9.6578322e-07) to (5.2978527 5.2978527 5.2965331) with tilt (-2.0745181e-15 6.4734685e-15 6.4920114e-15) triclinic box = (-9.6602382e-07 -9.6602382e-07 -9.6602382e-07) to (5.2978527 5.2978527 5.2978527) with tilt (-2.0745181e-15 6.4734685e-15 6.4920114e-15) triclinic box = (-9.6602382e-07 -9.6602382e-07 -9.6602382e-07) to (5.2978527 5.2978527 5.2978527) with tilt (-2.0750349e-15 6.4734685e-15 6.4920114e-15) triclinic box = (-9.6602382e-07 -9.6602382e-07 -9.6602382e-07) to (5.2978527 5.2978527 5.2978527) with tilt (-2.0750349e-15 6.4750812e-15 6.4920114e-15) triclinic box = (-9.6602382e-07 -9.6602382e-07 -9.6602382e-07) to (5.2978527 5.2978527 5.2978527) with tilt (-2.0750349e-15 6.4750812e-15 6.4936287e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18393219 estimated absolute RMS force accuracy = 1.7277283e-05 estimated relative force accuracy = 1.1998409e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0015532278 -13.037904 2667515.8 2667515.8 2667515.8 0.029480586 0.010121273 0.015104436 -13.037904 2667515.8 2667515.8 2667515.8 0.029480586 0.010121273 0.015104436 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6626443e-07 -9.6602382e-07 -9.6602382e-07) to (5.2991722 5.2978527 5.2978527) with tilt (-2.0750349e-15 6.4750812e-15 6.4936287e-15) triclinic box = (-9.6626443e-07 -9.6626443e-07 -9.6602382e-07) to (5.2991722 5.2991722 5.2978527) with tilt (-2.0750349e-15 6.4750812e-15 6.4936287e-15) triclinic box = (-9.6626443e-07 -9.6626443e-07 -9.6626443e-07) to (5.2991722 5.2991722 5.2991722) with tilt (-2.0750349e-15 6.4750812e-15 6.4936287e-15) triclinic box = (-9.6626443e-07 -9.6626443e-07 -9.6626443e-07) to (5.2991722 5.2991722 5.2991722) with tilt (-2.0755517e-15 6.4750812e-15 6.4936287e-15) triclinic box = (-9.6626443e-07 -9.6626443e-07 -9.6626443e-07) to (5.2991722 5.2991722 5.2991722) with tilt (-2.0755517e-15 6.476694e-15 6.4936287e-15) triclinic box = (-9.6626443e-07 -9.6626443e-07 -9.6626443e-07) to (5.2991722 5.2991722 5.2991722) with tilt (-2.0755517e-15 6.476694e-15 6.4952461e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18392965 estimated absolute RMS force accuracy = 1.7275313e-05 estimated relative force accuracy = 1.1997041e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0015364767 -13.036413 2662617.7 2662617.7 2662617.8 -0.0072204408 -0.0083021959 -0.00232319 -13.036413 2662617.7 2662617.7 2662617.8 -0.0072204408 -0.0083021959 -0.00232319 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6650503e-07 -9.6626443e-07 -9.6626443e-07) to (5.3004917 5.2991722 5.2991722) with tilt (-2.0755517e-15 6.476694e-15 6.4952461e-15) triclinic box = (-9.6650503e-07 -9.6650503e-07 -9.6626443e-07) to (5.3004917 5.3004917 5.2991722) with tilt (-2.0755517e-15 6.476694e-15 6.4952461e-15) triclinic box = (-9.6650503e-07 -9.6650503e-07 -9.6650503e-07) to (5.3004917 5.3004917 5.3004917) with tilt (-2.0755517e-15 6.476694e-15 6.4952461e-15) triclinic box = (-9.6650503e-07 -9.6650503e-07 -9.6650503e-07) to (5.3004917 5.3004917 5.3004917) with tilt (-2.0760685e-15 6.476694e-15 6.4952461e-15) triclinic box = (-9.6650503e-07 -9.6650503e-07 -9.6650503e-07) to (5.3004917 5.3004917 5.3004917) with tilt (-2.0760685e-15 6.4783067e-15 6.4952461e-15) triclinic box = (-9.6650503e-07 -9.6650503e-07 -9.6650503e-07) to (5.3004917 5.3004917 5.3004917) with tilt (-2.0760685e-15 6.4783067e-15 6.4968634e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18392711 estimated absolute RMS force accuracy = 1.7273345e-05 estimated relative force accuracy = 1.1995674e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0015222142 -13.034915 2657731.7 2657731.6 2657731.7 0.0087341218 0.016786438 -0.0018258698 -13.034915 2657731.7 2657731.6 2657731.7 0.0087341218 0.016786438 -0.0018258698 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6674563e-07 -9.6650503e-07 -9.6650503e-07) to (5.3018112 5.3004917 5.3004917) with tilt (-2.0760685e-15 6.4783067e-15 6.4968634e-15) triclinic box = (-9.6674563e-07 -9.6674563e-07 -9.6650503e-07) to (5.3018112 5.3018112 5.3004917) with tilt (-2.0760685e-15 6.4783067e-15 6.4968634e-15) triclinic box = (-9.6674563e-07 -9.6674563e-07 -9.6674563e-07) to (5.3018112 5.3018112 5.3018112) with tilt (-2.0760685e-15 6.4783067e-15 6.4968634e-15) triclinic box = (-9.6674563e-07 -9.6674563e-07 -9.6674563e-07) to (5.3018112 5.3018112 5.3018112) with tilt (-2.0765854e-15 6.4783067e-15 6.4968634e-15) triclinic box = (-9.6674563e-07 -9.6674563e-07 -9.6674563e-07) to (5.3018112 5.3018112 5.3018112) with tilt (-2.0765854e-15 6.4799194e-15 6.4968634e-15) triclinic box = (-9.6674563e-07 -9.6674563e-07 -9.6674563e-07) to (5.3018112 5.3018112 5.3018112) with tilt (-2.0765854e-15 6.4799194e-15 6.4984807e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18392457 estimated absolute RMS force accuracy = 1.7271378e-05 estimated relative force accuracy = 1.1994308e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0015089513 -13.033403 2652856.6 2652856.5 2652856.5 0.0009017794 0.0002082493 0.02021147 -13.033403 2652856.6 2652856.5 2652856.5 0.0009017794 0.0002082493 0.02021147 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6698624e-07 -9.6674563e-07 -9.6674563e-07) to (5.3031307 5.3018112 5.3018112) with tilt (-2.0765854e-15 6.4799194e-15 6.4984807e-15) triclinic box = (-9.6698624e-07 -9.6698624e-07 -9.6674563e-07) to (5.3031307 5.3031307 5.3018112) with tilt (-2.0765854e-15 6.4799194e-15 6.4984807e-15) triclinic box = (-9.6698624e-07 -9.6698624e-07 -9.6698624e-07) to (5.3031307 5.3031307 5.3031307) with tilt (-2.0765854e-15 6.4799194e-15 6.4984807e-15) triclinic box = (-9.6698624e-07 -9.6698624e-07 -9.6698624e-07) to (5.3031307 5.3031307 5.3031307) with tilt (-2.0771022e-15 6.4799194e-15 6.4984807e-15) triclinic box = (-9.6698624e-07 -9.6698624e-07 -9.6698624e-07) to (5.3031307 5.3031307 5.3031307) with tilt (-2.0771022e-15 6.4815321e-15 6.4984807e-15) triclinic box = (-9.6698624e-07 -9.6698624e-07 -9.6698624e-07) to (5.3031307 5.3031307 5.3031307) with tilt (-2.0771022e-15 6.4815321e-15 6.5000981e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18392204 estimated absolute RMS force accuracy = 1.7269413e-05 estimated relative force accuracy = 1.1992944e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0014941945 -13.031877 2647991.9 2647991.9 2647991.9 0.043265027 0.032112156 0.024423822 -13.031877 2647991.9 2647991.9 2647991.9 0.043265027 0.032112156 0.024423822 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.6722684e-07 -9.6698624e-07 -9.6698624e-07) to (5.3044502 5.3031307 5.3031307) with tilt (-2.0771022e-15 6.4815321e-15 6.5000981e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6698624e-07) to (5.3044502 5.3044502 5.3031307) with tilt (-2.0771022e-15 6.4815321e-15 6.5000981e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.0771022e-15 6.4815321e-15 6.5000981e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4815321e-15 6.5000981e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4831449e-15 6.5000981e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4831449e-15 6.5017154e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839195 estimated absolute RMS force accuracy = 1.726745e-05 estimated relative force accuracy = 1.199158e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 571 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0.0014763551 -13.030393 2643134.2 2643134.2 2643134.2 0.02976626 -0.028028413 0.026742256 -13.030393 2643134.2 2643134.2 2643134.2 0.02976626 -0.028028413 0.026742256 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2643134.2198652969673 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4831449e-15 6.5017154e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4831449e-15 6.5017154e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4831449e-15 6.5017154e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4831449e-15 6.5017154e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4831449e-15 6.5017154e-15) triclinic box = (-9.6722684e-07 -9.6722684e-07 -9.6722684e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-2.077619e-15 6.4831449e-15 6.5017154e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839195 estimated absolute RMS force accuracy = 1.726745e-05 estimated relative force accuracy = 1.199158e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 571 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 571 0 -13.030393 2643134.2 2643134.2 2643134.2 0.029766157 -0.028028516 0.026742358 -13.030393 2643134.2 2643134.2 2643134.2 0.029766157 -0.028028516 0.026742358 573 0 -13.030393 2643134.2 2643134.2 2643134.1 0.0073590434 -0.0031427569 0.02609699 -13.030393 2643134.2 2643134.2 2643134.1 0.0073590434 -0.0031427569 0.02609699 Loop time of 0.0758518 on 1 procs for 2 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.030392627841 -13.0303926879413 -13.0303926879413 Force two-norm initial, final = 426.47233 426.47232 Force max component initial, final = 246.22392 246.22391 Final line search alpha, max atom move = 7.7463989e-13 1.9073486e-10 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066803 | 0.066803 | 0.066803 | 0.0 | 88.07 Bond | 1.063e-05 | 1.063e-05 | 1.063e-05 | 0.0 | 0.01 Kspace | 0.00017894 | 0.00017894 | 0.00017894 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037454 | 0.0037454 | 0.0037454 | 0.0 | 4.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.732e-06 | 6.732e-06 | 6.732e-06 | 0.0 | 0.01 Other | | 0.005107 | | | 6.73 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839195 estimated absolute RMS force accuracy = 1.726745e-05 estimated relative force accuracy = 1.199158e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 573 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 573 0.0014765112 -13.030393 2643134.1 2643134.1 2643134.1 0.0073581038 -0.0031419678 0.02609664 -13.030393 2643134.1 2643134.1 2643134.1 0.0073581038 -0.0031419678 0.02609664 574 0.0015010338 -13.030393 2643134 2643134 2643134 0.0080244068 0.032891811 0.0021807472 -13.030393 2643134 2643134 2643134 0.0080244068 0.032891811 0.0021807472 Loop time of 0.00569626 on 1 procs for 1 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.0303926879386 -13.0303926879386 -13.0303928772896 Force two-norm initial, final = 0.0096419505 0.009648752 Force max component initial, final = 0.0014765112 0.0015010338 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0053377 | 0.0053377 | 0.0053377 | 0.0 | 93.71 Bond | 8.03e-07 | 8.03e-07 | 8.03e-07 | 0.0 | 0.01 Kspace | 1.4747e-05 | 1.4747e-05 | 1.4747e-05 | 0.0 | 0.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002995 | 0.0002995 | 0.0002995 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.35e-05 | | | 0.76 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (-9.7044419e-07 -9.7532079e-07 -9.7532079e-07) to (5.277928 5.3044502 5.3044502) with tilt (-1.8953236e-15 6.3114894e-15 6.6654965e-15) triclinic box = (-9.7044419e-07 -9.7044419e-07 -9.7532079e-07) to (5.277928 5.277928 5.3044502) with tilt (-1.8953236e-15 6.3114894e-15 6.6654965e-15) triclinic box = (-9.7044419e-07 -9.7044419e-07 -9.7044419e-07) to (5.277928 5.277928 5.277928) with tilt (-1.8953236e-15 6.3114894e-15 6.6654965e-15) triclinic box = (-9.7044419e-07 -9.7044419e-07 -9.7044419e-07) to (5.277928 5.277928 5.277928) with tilt (-1.885847e-15 6.3114894e-15 6.6654965e-15) triclinic box = (-9.7044419e-07 -9.7044419e-07 -9.7044419e-07) to (5.277928 5.277928 5.277928) with tilt (-1.885847e-15 6.279932e-15 6.6654965e-15) triclinic box = (-9.7044419e-07 -9.7044419e-07 -9.7044419e-07) to (5.277928 5.277928 5.277928) with tilt (-1.885847e-15 6.279932e-15 6.632169e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18397059 estimated absolute RMS force accuracy = 1.7307246e-05 estimated relative force accuracy = 1.2019217e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0017916113 -13.060362 2742640.6 2742640.6 2742640.6 -0.030923543 -0.0039681823 -0.0058359355 -13.060362 2742640.6 2742640.6 2742640.6 -0.030923543 -0.0039681823 -0.0058359355 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7068802e-07 -9.7044419e-07 -9.7044419e-07) to (5.2792541 5.277928 5.277928) with tilt (-1.885847e-15 6.279932e-15 6.632169e-15) triclinic box = (-9.7068802e-07 -9.7068802e-07 -9.7044419e-07) to (5.2792541 5.2792541 5.277928) with tilt (-1.885847e-15 6.279932e-15 6.632169e-15) triclinic box = (-9.7068802e-07 -9.7068802e-07 -9.7068802e-07) to (5.2792541 5.2792541 5.2792541) with tilt (-1.885847e-15 6.279932e-15 6.632169e-15) triclinic box = (-9.7068802e-07 -9.7068802e-07 -9.7068802e-07) to (5.2792541 5.2792541 5.2792541) with tilt (-1.8863208e-15 6.279932e-15 6.632169e-15) triclinic box = (-9.7068802e-07 -9.7068802e-07 -9.7068802e-07) to (5.2792541 5.2792541 5.2792541) with tilt (-1.8863208e-15 6.2815099e-15 6.632169e-15) triclinic box = (-9.7068802e-07 -9.7068802e-07 -9.7068802e-07) to (5.2792541 5.2792541 5.2792541) with tilt (-1.8863208e-15 6.2815099e-15 6.6338353e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18396803 estimated absolute RMS force accuracy = 1.730524e-05 estimated relative force accuracy = 1.2017824e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.001776963 -13.058889 2737568.9 2737569 2737569 -0.030168108 0.018982709 0.016905318 -13.058889 2737568.9 2737569 2737569 -0.030168108 0.018982709 0.016905318 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7093185e-07 -9.7068802e-07 -9.7068802e-07) to (5.2805802 5.2792541 5.2792541) with tilt (-1.8863208e-15 6.2815099e-15 6.6338353e-15) triclinic box = (-9.7093185e-07 -9.7093185e-07 -9.7068802e-07) to (5.2805802 5.2805802 5.2792541) with tilt (-1.8863208e-15 6.2815099e-15 6.6338353e-15) triclinic box = (-9.7093185e-07 -9.7093185e-07 -9.7093185e-07) to (5.2805802 5.2805802 5.2805802) with tilt (-1.8863208e-15 6.2815099e-15 6.6338353e-15) triclinic box = (-9.7093185e-07 -9.7093185e-07 -9.7093185e-07) to (5.2805802 5.2805802 5.2805802) with tilt (-1.8867946e-15 6.2815099e-15 6.6338353e-15) triclinic box = (-9.7093185e-07 -9.7093185e-07 -9.7093185e-07) to (5.2805802 5.2805802 5.2805802) with tilt (-1.8867946e-15 6.2830877e-15 6.6338353e-15) triclinic box = (-9.7093185e-07 -9.7093185e-07 -9.7093185e-07) to (5.2805802 5.2805802 5.2805802) with tilt (-1.8867946e-15 6.2830877e-15 6.6355017e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18396547 estimated absolute RMS force accuracy = 1.7303235e-05 estimated relative force accuracy = 1.2016432e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0017633354 -13.057402 2732505.6 2732505.5 2732505.5 -0.0020544137 -0.029356397 -0.012318881 -13.057402 2732505.6 2732505.5 2732505.5 -0.0020544137 -0.029356397 -0.012318881 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7117568e-07 -9.7093185e-07 -9.7093185e-07) to (5.2819063 5.2805802 5.2805802) with tilt (-1.8867946e-15 6.2830877e-15 6.6355017e-15) triclinic box = (-9.7117568e-07 -9.7117568e-07 -9.7093185e-07) to (5.2819063 5.2819063 5.2805802) with tilt (-1.8867946e-15 6.2830877e-15 6.6355017e-15) triclinic box = (-9.7117568e-07 -9.7117568e-07 -9.7117568e-07) to (5.2819063 5.2819063 5.2819063) with tilt (-1.8867946e-15 6.2830877e-15 6.6355017e-15) triclinic box = (-9.7117568e-07 -9.7117568e-07 -9.7117568e-07) to (5.2819063 5.2819063 5.2819063) with tilt (-1.8872685e-15 6.2830877e-15 6.6355017e-15) triclinic box = (-9.7117568e-07 -9.7117568e-07 -9.7117568e-07) to (5.2819063 5.2819063 5.2819063) with tilt (-1.8872685e-15 6.2846656e-15 6.6355017e-15) triclinic box = (-9.7117568e-07 -9.7117568e-07 -9.7117568e-07) to (5.2819063 5.2819063 5.2819063) with tilt (-1.8872685e-15 6.2846656e-15 6.6371681e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18396291 estimated absolute RMS force accuracy = 1.7301232e-05 estimated relative force accuracy = 1.201504e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0017486067 -13.055926 2727453.5 2727453.5 2727453.5 0.004075774 0.012620999 0.01949583 -13.055926 2727453.5 2727453.5 2727453.5 0.004075774 0.012620999 0.01949583 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7141951e-07 -9.7117568e-07 -9.7117568e-07) to (5.2832324 5.2819063 5.2819063) with tilt (-1.8872685e-15 6.2846656e-15 6.6371681e-15) triclinic box = (-9.7141951e-07 -9.7141951e-07 -9.7117568e-07) to (5.2832324 5.2832324 5.2819063) with tilt (-1.8872685e-15 6.2846656e-15 6.6371681e-15) triclinic box = (-9.7141951e-07 -9.7141951e-07 -9.7141951e-07) to (5.2832324 5.2832324 5.2832324) with tilt (-1.8872685e-15 6.2846656e-15 6.6371681e-15) triclinic box = (-9.7141951e-07 -9.7141951e-07 -9.7141951e-07) to (5.2832324 5.2832324 5.2832324) with tilt (-1.8877423e-15 6.2846656e-15 6.6371681e-15) triclinic box = (-9.7141951e-07 -9.7141951e-07 -9.7141951e-07) to (5.2832324 5.2832324 5.2832324) with tilt (-1.8877423e-15 6.2862435e-15 6.6371681e-15) triclinic box = (-9.7141951e-07 -9.7141951e-07 -9.7141951e-07) to (5.2832324 5.2832324 5.2832324) with tilt (-1.8877423e-15 6.2862435e-15 6.6388345e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18396035 estimated absolute RMS force accuracy = 1.729923e-05 estimated relative force accuracy = 1.2013651e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0017329502 -13.054434 2722414.1 2722414.1 2722414.1 0.0060233235 0.0096526671 -0.012615544 -13.054434 2722414.1 2722414.1 2722414.1 0.0060233235 0.0096526671 -0.012615544 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60912 ave 60912 max 60912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60912 Ave neighs/atom = 3045.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7166334e-07 -9.7141951e-07 -9.7141951e-07) to (5.2845586 5.2832324 5.2832324) with tilt (-1.8877423e-15 6.2862435e-15 6.6388345e-15) triclinic box = (-9.7166334e-07 -9.7166334e-07 -9.7141951e-07) to (5.2845586 5.2845586 5.2832324) with tilt (-1.8877423e-15 6.2862435e-15 6.6388345e-15) triclinic box = (-9.7166334e-07 -9.7166334e-07 -9.7166334e-07) to (5.2845586 5.2845586 5.2845586) with tilt (-1.8877423e-15 6.2862435e-15 6.6388345e-15) triclinic box = (-9.7166334e-07 -9.7166334e-07 -9.7166334e-07) to (5.2845586 5.2845586 5.2845586) with tilt (-1.8882161e-15 6.2862435e-15 6.6388345e-15) triclinic box = (-9.7166334e-07 -9.7166334e-07 -9.7166334e-07) to (5.2845586 5.2845586 5.2845586) with tilt (-1.8882161e-15 6.2878213e-15 6.6388345e-15) triclinic box = (-9.7166334e-07 -9.7166334e-07 -9.7166334e-07) to (5.2845586 5.2845586 5.2845586) with tilt (-1.8882161e-15 6.2878213e-15 6.6405008e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839578 estimated absolute RMS force accuracy = 1.7297231e-05 estimated relative force accuracy = 1.2012262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0017213882 -13.052939 2717386 2717386 2717386 0.0083677722 -0.025688083 -0.028583257 -13.052939 2717386 2717386 2717386 0.0083677722 -0.025688083 -0.028583257 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60816 ave 60816 max 60816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60816 Ave neighs/atom = 3040.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7190717e-07 -9.7166334e-07 -9.7166334e-07) to (5.2858847 5.2845586 5.2845586) with tilt (-1.8882161e-15 6.2878213e-15 6.6405008e-15) triclinic box = (-9.7190717e-07 -9.7190717e-07 -9.7166334e-07) to (5.2858847 5.2858847 5.2845586) with tilt (-1.8882161e-15 6.2878213e-15 6.6405008e-15) triclinic box = (-9.7190717e-07 -9.7190717e-07 -9.7190717e-07) to (5.2858847 5.2858847 5.2858847) with tilt (-1.8882161e-15 6.2878213e-15 6.6405008e-15) triclinic box = (-9.7190717e-07 -9.7190717e-07 -9.7190717e-07) to (5.2858847 5.2858847 5.2858847) with tilt (-1.8886899e-15 6.2878213e-15 6.6405008e-15) triclinic box = (-9.7190717e-07 -9.7190717e-07 -9.7190717e-07) to (5.2858847 5.2858847 5.2858847) with tilt (-1.8886899e-15 6.2893992e-15 6.6405008e-15) triclinic box = (-9.7190717e-07 -9.7190717e-07 -9.7190717e-07) to (5.2858847 5.2858847 5.2858847) with tilt (-1.8886899e-15 6.2893992e-15 6.6421672e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18395524 estimated absolute RMS force accuracy = 1.7295233e-05 estimated relative force accuracy = 1.2010875e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0017060943 -13.051465 2712363.6 2712363.6 2712363.7 0.023087142 0.024405305 0.029352306 -13.051465 2712363.6 2712363.6 2712363.7 0.023087142 0.024405305 0.029352306 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.72151e-07 -9.7190717e-07 -9.7190717e-07) to (5.2872108 5.2858847 5.2858847) with tilt (-1.8886899e-15 6.2893992e-15 6.6421672e-15) triclinic box = (-9.72151e-07 -9.72151e-07 -9.7190717e-07) to (5.2872108 5.2872108 5.2858847) with tilt (-1.8886899e-15 6.2893992e-15 6.6421672e-15) triclinic box = (-9.72151e-07 -9.72151e-07 -9.72151e-07) to (5.2872108 5.2872108 5.2872108) with tilt (-1.8886899e-15 6.2893992e-15 6.6421672e-15) triclinic box = (-9.72151e-07 -9.72151e-07 -9.72151e-07) to (5.2872108 5.2872108 5.2872108) with tilt (-1.8891638e-15 6.2893992e-15 6.6421672e-15) triclinic box = (-9.72151e-07 -9.72151e-07 -9.72151e-07) to (5.2872108 5.2872108 5.2872108) with tilt (-1.8891638e-15 6.2909771e-15 6.6421672e-15) triclinic box = (-9.72151e-07 -9.72151e-07 -9.72151e-07) to (5.2872108 5.2872108 5.2872108) with tilt (-1.8891638e-15 6.2909771e-15 6.6438336e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18395268 estimated absolute RMS force accuracy = 1.7293237e-05 estimated relative force accuracy = 1.2009489e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0016914277 -13.049964 2707355.1 2707355.1 2707355.1 -0.02926619 -0.04360239 -0.018447839 -13.049964 2707355.1 2707355.1 2707355.1 -0.02926619 -0.04360239 -0.018447839 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7239483e-07 -9.72151e-07 -9.72151e-07) to (5.2885369 5.2872108 5.2872108) with tilt (-1.8891638e-15 6.2909771e-15 6.6438336e-15) triclinic box = (-9.7239483e-07 -9.7239483e-07 -9.72151e-07) to (5.2885369 5.2885369 5.2872108) with tilt (-1.8891638e-15 6.2909771e-15 6.6438336e-15) triclinic box = (-9.7239483e-07 -9.7239483e-07 -9.7239483e-07) to (5.2885369 5.2885369 5.2885369) with tilt (-1.8891638e-15 6.2909771e-15 6.6438336e-15) triclinic box = (-9.7239483e-07 -9.7239483e-07 -9.7239483e-07) to (5.2885369 5.2885369 5.2885369) with tilt (-1.8896376e-15 6.2909771e-15 6.6438336e-15) triclinic box = (-9.7239483e-07 -9.7239483e-07 -9.7239483e-07) to (5.2885369 5.2885369 5.2885369) with tilt (-1.8896376e-15 6.292555e-15 6.6438336e-15) triclinic box = (-9.7239483e-07 -9.7239483e-07 -9.7239483e-07) to (5.2885369 5.2885369 5.2885369) with tilt (-1.8896376e-15 6.292555e-15 6.6455e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18395013 estimated absolute RMS force accuracy = 1.7291243e-05 estimated relative force accuracy = 1.2008104e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0016782678 -13.048462 2702355.5 2702355.5 2702355.6 0.061346085 0.039875642 0.019483485 -13.048462 2702355.5 2702355.5 2702355.6 0.061346085 0.039875642 0.019483485 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7263866e-07 -9.7239483e-07 -9.7239483e-07) to (5.289863 5.2885369 5.2885369) with tilt (-1.8896376e-15 6.292555e-15 6.6455e-15) triclinic box = (-9.7263866e-07 -9.7263866e-07 -9.7239483e-07) to (5.289863 5.289863 5.2885369) with tilt (-1.8896376e-15 6.292555e-15 6.6455e-15) triclinic box = (-9.7263866e-07 -9.7263866e-07 -9.7263866e-07) to (5.289863 5.289863 5.289863) with tilt (-1.8896376e-15 6.292555e-15 6.6455e-15) triclinic box = (-9.7263866e-07 -9.7263866e-07 -9.7263866e-07) to (5.289863 5.289863 5.289863) with tilt (-1.8901114e-15 6.292555e-15 6.6455e-15) triclinic box = (-9.7263866e-07 -9.7263866e-07 -9.7263866e-07) to (5.289863 5.289863 5.289863) with tilt (-1.8901114e-15 6.2941328e-15 6.6455e-15) triclinic box = (-9.7263866e-07 -9.7263866e-07 -9.7263866e-07) to (5.289863 5.289863 5.289863) with tilt (-1.8901114e-15 6.2941328e-15 6.6471663e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18394757 estimated absolute RMS force accuracy = 1.728925e-05 estimated relative force accuracy = 1.200672e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0016641145 -13.046974 2697365.5 2697365.6 2697365.5 0.050099572 0.0039940836 0.021407387 -13.046974 2697365.5 2697365.6 2697365.5 0.050099572 0.0039940836 0.021407387 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7288249e-07 -9.7263866e-07 -9.7263866e-07) to (5.2911891 5.289863 5.289863) with tilt (-1.8901114e-15 6.2941328e-15 6.6471663e-15) triclinic box = (-9.7288249e-07 -9.7288249e-07 -9.7263866e-07) to (5.2911891 5.2911891 5.289863) with tilt (-1.8901114e-15 6.2941328e-15 6.6471663e-15) triclinic box = (-9.7288249e-07 -9.7288249e-07 -9.7288249e-07) to (5.2911891 5.2911891 5.2911891) with tilt (-1.8901114e-15 6.2941328e-15 6.6471663e-15) triclinic box = (-9.7288249e-07 -9.7288249e-07 -9.7288249e-07) to (5.2911891 5.2911891 5.2911891) with tilt (-1.8905853e-15 6.2941328e-15 6.6471663e-15) triclinic box = (-9.7288249e-07 -9.7288249e-07 -9.7288249e-07) to (5.2911891 5.2911891 5.2911891) with tilt (-1.8905853e-15 6.2957107e-15 6.6471663e-15) triclinic box = (-9.7288249e-07 -9.7288249e-07 -9.7288249e-07) to (5.2911891 5.2911891 5.2911891) with tilt (-1.8905853e-15 6.2957107e-15 6.6488327e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18394502 estimated absolute RMS force accuracy = 1.728726e-05 estimated relative force accuracy = 1.2005337e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.001648177 -13.045483 2692383.8 2692383.8 2692383.9 -0.014111557 -0.029144882 -0.030341008 -13.045483 2692383.8 2692383.8 2692383.9 -0.014111557 -0.029144882 -0.030341008 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60624 Ave neighs/atom = 3031.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7312632e-07 -9.7288249e-07 -9.7288249e-07) to (5.2925152 5.2911891 5.2911891) with tilt (-1.8905853e-15 6.2957107e-15 6.6488327e-15) triclinic box = (-9.7312632e-07 -9.7312632e-07 -9.7288249e-07) to (5.2925152 5.2925152 5.2911891) with tilt (-1.8905853e-15 6.2957107e-15 6.6488327e-15) triclinic box = (-9.7312632e-07 -9.7312632e-07 -9.7312632e-07) to (5.2925152 5.2925152 5.2925152) with tilt (-1.8905853e-15 6.2957107e-15 6.6488327e-15) triclinic box = (-9.7312632e-07 -9.7312632e-07 -9.7312632e-07) to (5.2925152 5.2925152 5.2925152) with tilt (-1.8910591e-15 6.2957107e-15 6.6488327e-15) triclinic box = (-9.7312632e-07 -9.7312632e-07 -9.7312632e-07) to (5.2925152 5.2925152 5.2925152) with tilt (-1.8910591e-15 6.2972886e-15 6.6488327e-15) triclinic box = (-9.7312632e-07 -9.7312632e-07 -9.7312632e-07) to (5.2925152 5.2925152 5.2925152) with tilt (-1.8910591e-15 6.2972886e-15 6.6504991e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18394246 estimated absolute RMS force accuracy = 1.7285271e-05 estimated relative force accuracy = 1.2003956e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0016359201 -13.043967 2687416.9 2687416.9 2687416.9 0.015001792 0.072964518 0.030339854 -13.043967 2687416.9 2687416.9 2687416.9 0.015001792 0.072964518 0.030339854 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7337015e-07 -9.7312632e-07 -9.7312632e-07) to (5.2938413 5.2925152 5.2925152) with tilt (-1.8910591e-15 6.2972886e-15 6.6504991e-15) triclinic box = (-9.7337015e-07 -9.7337015e-07 -9.7312632e-07) to (5.2938413 5.2938413 5.2925152) with tilt (-1.8910591e-15 6.2972886e-15 6.6504991e-15) triclinic box = (-9.7337015e-07 -9.7337015e-07 -9.7337015e-07) to (5.2938413 5.2938413 5.2938413) with tilt (-1.8910591e-15 6.2972886e-15 6.6504991e-15) triclinic box = (-9.7337015e-07 -9.7337015e-07 -9.7337015e-07) to (5.2938413 5.2938413 5.2938413) with tilt (-1.8915329e-15 6.2972886e-15 6.6504991e-15) triclinic box = (-9.7337015e-07 -9.7337015e-07 -9.7337015e-07) to (5.2938413 5.2938413 5.2938413) with tilt (-1.8915329e-15 6.2988665e-15 6.6504991e-15) triclinic box = (-9.7337015e-07 -9.7337015e-07 -9.7337015e-07) to (5.2938413 5.2938413 5.2938413) with tilt (-1.8915329e-15 6.2988665e-15 6.6521655e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18393991 estimated absolute RMS force accuracy = 1.7283284e-05 estimated relative force accuracy = 1.2002576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0016202963 -13.042468 2682457 2682457 2682457 0.0025982943 0.0052996447 -0.013257485 -13.042468 2682457 2682457 2682457 0.0025982943 0.0052996447 -0.013257485 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7361398e-07 -9.7337015e-07 -9.7337015e-07) to (5.2951675 5.2938413 5.2938413) with tilt (-1.8915329e-15 6.2988665e-15 6.6521655e-15) triclinic box = (-9.7361398e-07 -9.7361398e-07 -9.7337015e-07) to (5.2951675 5.2951675 5.2938413) with tilt (-1.8915329e-15 6.2988665e-15 6.6521655e-15) triclinic box = (-9.7361398e-07 -9.7361398e-07 -9.7361398e-07) to (5.2951675 5.2951675 5.2951675) with tilt (-1.8915329e-15 6.2988665e-15 6.6521655e-15) triclinic box = (-9.7361398e-07 -9.7361398e-07 -9.7361398e-07) to (5.2951675 5.2951675 5.2951675) with tilt (-1.8920068e-15 6.2988665e-15 6.6521655e-15) triclinic box = (-9.7361398e-07 -9.7361398e-07 -9.7361398e-07) to (5.2951675 5.2951675 5.2951675) with tilt (-1.8920068e-15 6.3004443e-15 6.6521655e-15) triclinic box = (-9.7361398e-07 -9.7361398e-07 -9.7361398e-07) to (5.2951675 5.2951675 5.2951675) with tilt (-1.8920068e-15 6.3004443e-15 6.6538318e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18393735 estimated absolute RMS force accuracy = 1.7281298e-05 estimated relative force accuracy = 1.2001197e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0016058479 -13.040975 2677504.8 2677504.9 2677504.9 -0.02230007 0.011721662 0.0057758491 -13.040975 2677504.8 2677504.9 2677504.9 -0.02230007 0.011721662 0.0057758491 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7385781e-07 -9.7361398e-07 -9.7361398e-07) to (5.2964936 5.2951675 5.2951675) with tilt (-1.8920068e-15 6.3004443e-15 6.6538318e-15) triclinic box = (-9.7385781e-07 -9.7385781e-07 -9.7361398e-07) to (5.2964936 5.2964936 5.2951675) with tilt (-1.8920068e-15 6.3004443e-15 6.6538318e-15) triclinic box = (-9.7385781e-07 -9.7385781e-07 -9.7385781e-07) to (5.2964936 5.2964936 5.2964936) with tilt (-1.8920068e-15 6.3004443e-15 6.6538318e-15) triclinic box = (-9.7385781e-07 -9.7385781e-07 -9.7385781e-07) to (5.2964936 5.2964936 5.2964936) with tilt (-1.8924806e-15 6.3004443e-15 6.6538318e-15) triclinic box = (-9.7385781e-07 -9.7385781e-07 -9.7385781e-07) to (5.2964936 5.2964936 5.2964936) with tilt (-1.8924806e-15 6.3020222e-15 6.6538318e-15) triclinic box = (-9.7385781e-07 -9.7385781e-07 -9.7385781e-07) to (5.2964936 5.2964936 5.2964936) with tilt (-1.8924806e-15 6.3020222e-15 6.6554982e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839348 estimated absolute RMS force accuracy = 1.7279315e-05 estimated relative force accuracy = 1.199982e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0015916985 -13.039466 2672566 2672566 2672566 0.039067128 0.015031285 0.011523419 -13.039466 2672566 2672566 2672566 0.039067128 0.015031285 0.011523419 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7410164e-07 -9.7385781e-07 -9.7385781e-07) to (5.2978197 5.2964936 5.2964936) with tilt (-1.8924806e-15 6.3020222e-15 6.6554982e-15) triclinic box = (-9.7410164e-07 -9.7410164e-07 -9.7385781e-07) to (5.2978197 5.2978197 5.2964936) with tilt (-1.8924806e-15 6.3020222e-15 6.6554982e-15) triclinic box = (-9.7410164e-07 -9.7410164e-07 -9.7410164e-07) to (5.2978197 5.2978197 5.2978197) with tilt (-1.8924806e-15 6.3020222e-15 6.6554982e-15) triclinic box = (-9.7410164e-07 -9.7410164e-07 -9.7410164e-07) to (5.2978197 5.2978197 5.2978197) with tilt (-1.8929544e-15 6.3020222e-15 6.6554982e-15) triclinic box = (-9.7410164e-07 -9.7410164e-07 -9.7410164e-07) to (5.2978197 5.2978197 5.2978197) with tilt (-1.8929544e-15 6.3036001e-15 6.6554982e-15) triclinic box = (-9.7410164e-07 -9.7410164e-07 -9.7410164e-07) to (5.2978197 5.2978197 5.2978197) with tilt (-1.8929544e-15 6.3036001e-15 6.6571646e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18393225 estimated absolute RMS force accuracy = 1.7277333e-05 estimated relative force accuracy = 1.1998444e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0015787686 -13.037944 2667637.9 2667637.8 2667637.9 -0.052065091 -0.031244755 -0.09815671 -13.037944 2667637.9 2667637.8 2667637.9 -0.052065091 -0.031244755 -0.09815671 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7434547e-07 -9.7410164e-07 -9.7410164e-07) to (5.2991458 5.2978197 5.2978197) with tilt (-1.8929544e-15 6.3036001e-15 6.6571646e-15) triclinic box = (-9.7434547e-07 -9.7434547e-07 -9.7410164e-07) to (5.2991458 5.2991458 5.2978197) with tilt (-1.8929544e-15 6.3036001e-15 6.6571646e-15) triclinic box = (-9.7434547e-07 -9.7434547e-07 -9.7434547e-07) to (5.2991458 5.2991458 5.2991458) with tilt (-1.8929544e-15 6.3036001e-15 6.6571646e-15) triclinic box = (-9.7434547e-07 -9.7434547e-07 -9.7434547e-07) to (5.2991458 5.2991458 5.2991458) with tilt (-1.8934283e-15 6.3036001e-15 6.6571646e-15) triclinic box = (-9.7434547e-07 -9.7434547e-07 -9.7434547e-07) to (5.2991458 5.2991458 5.2991458) with tilt (-1.8934283e-15 6.3051779e-15 6.6571646e-15) triclinic box = (-9.7434547e-07 -9.7434547e-07 -9.7434547e-07) to (5.2991458 5.2991458 5.2991458) with tilt (-1.8934283e-15 6.3051779e-15 6.658831e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839297 estimated absolute RMS force accuracy = 1.7275353e-05 estimated relative force accuracy = 1.1997068e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.001561234 -13.036445 2662715.1 2662715.1 2662715.1 -0.027260861 0.010683426 0.0017534954 -13.036445 2662715.1 2662715.1 2662715.1 -0.027260861 0.010683426 0.0017534954 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.745893e-07 -9.7434547e-07 -9.7434547e-07) to (5.3004719 5.2991458 5.2991458) with tilt (-1.8934283e-15 6.3051779e-15 6.658831e-15) triclinic box = (-9.745893e-07 -9.745893e-07 -9.7434547e-07) to (5.3004719 5.3004719 5.2991458) with tilt (-1.8934283e-15 6.3051779e-15 6.658831e-15) triclinic box = (-9.745893e-07 -9.745893e-07 -9.745893e-07) to (5.3004719 5.3004719 5.3004719) with tilt (-1.8934283e-15 6.3051779e-15 6.658831e-15) triclinic box = (-9.745893e-07 -9.745893e-07 -9.745893e-07) to (5.3004719 5.3004719 5.3004719) with tilt (-1.8939021e-15 6.3051779e-15 6.658831e-15) triclinic box = (-9.745893e-07 -9.745893e-07 -9.745893e-07) to (5.3004719 5.3004719 5.3004719) with tilt (-1.8939021e-15 6.3067558e-15 6.658831e-15) triclinic box = (-9.745893e-07 -9.745893e-07 -9.745893e-07) to (5.3004719 5.3004719 5.3004719) with tilt (-1.8939021e-15 6.3067558e-15 6.6604973e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18392715 estimated absolute RMS force accuracy = 1.7273374e-05 estimated relative force accuracy = 1.1995695e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0015472766 -13.034937 2657804.7 2657804.6 2657804.7 -0.0080309277 -0.0016325349 -0.031970315 -13.034937 2657804.7 2657804.6 2657804.7 -0.0080309277 -0.0016325349 -0.031970315 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60528 ave 60528 max 60528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60528 Ave neighs/atom = 3026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7483313e-07 -9.745893e-07 -9.745893e-07) to (5.301798 5.3004719 5.3004719) with tilt (-1.8939021e-15 6.3067558e-15 6.6604973e-15) triclinic box = (-9.7483313e-07 -9.7483313e-07 -9.745893e-07) to (5.301798 5.301798 5.3004719) with tilt (-1.8939021e-15 6.3067558e-15 6.6604973e-15) triclinic box = (-9.7483313e-07 -9.7483313e-07 -9.7483313e-07) to (5.301798 5.301798 5.301798) with tilt (-1.8939021e-15 6.3067558e-15 6.6604973e-15) triclinic box = (-9.7483313e-07 -9.7483313e-07 -9.7483313e-07) to (5.301798 5.301798 5.301798) with tilt (-1.8943759e-15 6.3067558e-15 6.6604973e-15) triclinic box = (-9.7483313e-07 -9.7483313e-07 -9.7483313e-07) to (5.301798 5.301798 5.301798) with tilt (-1.8943759e-15 6.3083337e-15 6.6604973e-15) triclinic box = (-9.7483313e-07 -9.7483313e-07 -9.7483313e-07) to (5.301798 5.301798 5.301798) with tilt (-1.8943759e-15 6.3083337e-15 6.6621637e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839246 estimated absolute RMS force accuracy = 1.7271398e-05 estimated relative force accuracy = 1.1994322e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0015333739 -13.033417 2652905.5 2652905.5 2652905.5 0.058657128 -0.0070332075 0.030537582 -13.033417 2652905.5 2652905.5 2652905.5 0.058657128 -0.0070332075 0.030537582 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7507696e-07 -9.7483313e-07 -9.7483313e-07) to (5.3031241 5.301798 5.301798) with tilt (-1.8943759e-15 6.3083337e-15 6.6621637e-15) triclinic box = (-9.7507696e-07 -9.7507696e-07 -9.7483313e-07) to (5.3031241 5.3031241 5.301798) with tilt (-1.8943759e-15 6.3083337e-15 6.6621637e-15) triclinic box = (-9.7507696e-07 -9.7507696e-07 -9.7507696e-07) to (5.3031241 5.3031241 5.3031241) with tilt (-1.8943759e-15 6.3083337e-15 6.6621637e-15) triclinic box = (-9.7507696e-07 -9.7507696e-07 -9.7507696e-07) to (5.3031241 5.3031241 5.3031241) with tilt (-1.8948498e-15 6.3083337e-15 6.6621637e-15) triclinic box = (-9.7507696e-07 -9.7507696e-07 -9.7507696e-07) to (5.3031241 5.3031241 5.3031241) with tilt (-1.8948498e-15 6.3099116e-15 6.6621637e-15) triclinic box = (-9.7507696e-07 -9.7507696e-07 -9.7507696e-07) to (5.3031241 5.3031241 5.3031241) with tilt (-1.8948498e-15 6.3099116e-15 6.6638301e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18392205 estimated absolute RMS force accuracy = 1.7269423e-05 estimated relative force accuracy = 1.199295e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0015192451 -13.031887 2648015.8 2648015.8 2648015.8 0.0048625502 -0.0055556174 -0.0038314552 -13.031887 2648015.8 2648015.8 2648015.8 0.0048625502 -0.0055556174 -0.0038314552 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7532079e-07 -9.7507696e-07 -9.7507696e-07) to (5.3044502 5.3031241 5.3031241) with tilt (-1.8948498e-15 6.3099116e-15 6.6638301e-15) triclinic box = (-9.7532079e-07 -9.7532079e-07 -9.7507696e-07) to (5.3044502 5.3044502 5.3031241) with tilt (-1.8948498e-15 6.3099116e-15 6.6638301e-15) triclinic box = (-9.7532079e-07 -9.7532079e-07 -9.7532079e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-1.8948498e-15 6.3099116e-15 6.6638301e-15) triclinic box = (-9.7532079e-07 -9.7532079e-07 -9.7532079e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-1.8953236e-15 6.3099116e-15 6.6638301e-15) triclinic box = (-9.7532079e-07 -9.7532079e-07 -9.7532079e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-1.8953236e-15 6.3114894e-15 6.6638301e-15) triclinic box = (-9.7532079e-07 -9.7532079e-07 -9.7532079e-07) to (5.3044502 5.3044502 5.3044502) with tilt (-1.8953236e-15 6.3114894e-15 6.6654965e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839195 estimated absolute RMS force accuracy = 1.726745e-05 estimated relative force accuracy = 1.199158e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0015010893 -13.030393 2643134 2643134 2643134 0.0080246095 0.032891397 0.0021807435 -13.030393 2643134 2643134 2643134 0.0080246095 0.032891397 0.0021807435 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7556462e-07 -9.7532079e-07 -9.7532079e-07) to (5.3057764 5.3044502 5.3044502) with tilt (-1.8953236e-15 6.3114894e-15 6.6654965e-15) triclinic box = (-9.7556462e-07 -9.7556462e-07 -9.7532079e-07) to (5.3057764 5.3057764 5.3044502) with tilt (-1.8953236e-15 6.3114894e-15 6.6654965e-15) triclinic box = (-9.7556462e-07 -9.7556462e-07 -9.7556462e-07) to (5.3057764 5.3057764 5.3057764) with tilt (-1.8953236e-15 6.3114894e-15 6.6654965e-15) triclinic box = (-9.7556462e-07 -9.7556462e-07 -9.7556462e-07) to (5.3057764 5.3057764 5.3057764) with tilt (-1.8957974e-15 6.3114894e-15 6.6654965e-15) triclinic box = (-9.7556462e-07 -9.7556462e-07 -9.7556462e-07) to (5.3057764 5.3057764 5.3057764) with tilt (-1.8957974e-15 6.3130673e-15 6.6654965e-15) triclinic box = (-9.7556462e-07 -9.7556462e-07 -9.7556462e-07) to (5.3057764 5.3057764 5.3057764) with tilt (-1.8957974e-15 6.3130673e-15 6.6671628e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18391695 estimated absolute RMS force accuracy = 1.7265478e-05 estimated relative force accuracy = 1.1990211e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.001487548 -13.028863 2638263.7 2638263.7 2638263.7 -0.013252778 -0.016881328 -0.0093381215 -13.028863 2638263.7 2638263.7 2638263.7 -0.013252778 -0.016881328 -0.0093381215 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7580845e-07 -9.7556462e-07 -9.7556462e-07) to (5.3071025 5.3057764 5.3057764) with tilt (-1.8957974e-15 6.3130673e-15 6.6671628e-15) triclinic box = (-9.7580845e-07 -9.7580845e-07 -9.7556462e-07) to (5.3071025 5.3071025 5.3057764) with tilt (-1.8957974e-15 6.3130673e-15 6.6671628e-15) triclinic box = (-9.7580845e-07 -9.7580845e-07 -9.7580845e-07) to (5.3071025 5.3071025 5.3071025) with tilt (-1.8957974e-15 6.3130673e-15 6.6671628e-15) triclinic box = (-9.7580845e-07 -9.7580845e-07 -9.7580845e-07) to (5.3071025 5.3071025 5.3071025) with tilt (-1.8962712e-15 6.3130673e-15 6.6671628e-15) triclinic box = (-9.7580845e-07 -9.7580845e-07 -9.7580845e-07) to (5.3071025 5.3071025 5.3071025) with tilt (-1.8962712e-15 6.3146452e-15 6.6671628e-15) triclinic box = (-9.7580845e-07 -9.7580845e-07 -9.7580845e-07) to (5.3071025 5.3071025 5.3071025) with tilt (-1.8962712e-15 6.3146452e-15 6.6688292e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839144 estimated absolute RMS force accuracy = 1.7263509e-05 estimated relative force accuracy = 1.1988843e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014742985 -13.027333 2633403 2633403.1 2633403.1 -0.02208864 -0.012981452 -0.00044443052 -13.027333 2633403 2633403.1 2633403.1 -0.02208864 -0.012981452 -0.00044443052 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7605228e-07 -9.7580845e-07 -9.7580845e-07) to (5.3084286 5.3071025 5.3071025) with tilt (-1.8962712e-15 6.3146452e-15 6.6688292e-15) triclinic box = (-9.7605228e-07 -9.7605228e-07 -9.7580845e-07) to (5.3084286 5.3084286 5.3071025) with tilt (-1.8962712e-15 6.3146452e-15 6.6688292e-15) triclinic box = (-9.7605228e-07 -9.7605228e-07 -9.7605228e-07) to (5.3084286 5.3084286 5.3084286) with tilt (-1.8962712e-15 6.3146452e-15 6.6688292e-15) triclinic box = (-9.7605228e-07 -9.7605228e-07 -9.7605228e-07) to (5.3084286 5.3084286 5.3084286) with tilt (-1.8967451e-15 6.3146452e-15 6.6688292e-15) triclinic box = (-9.7605228e-07 -9.7605228e-07 -9.7605228e-07) to (5.3084286 5.3084286 5.3084286) with tilt (-1.8967451e-15 6.3162231e-15 6.6688292e-15) triclinic box = (-9.7605228e-07 -9.7605228e-07 -9.7605228e-07) to (5.3084286 5.3084286 5.3084286) with tilt (-1.8967451e-15 6.3162231e-15 6.6704956e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18391186 estimated absolute RMS force accuracy = 1.7261541e-05 estimated relative force accuracy = 1.1987477e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014594028 -13.025821 2628551.7 2628551.7 2628551.7 0.019363047 0.0038310392 0.031194546 -13.025821 2628551.7 2628551.7 2628551.7 0.019363047 0.0038310392 0.031194546 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7629611e-07 -9.7605228e-07 -9.7605228e-07) to (5.3097547 5.3084286 5.3084286) with tilt (-1.8967451e-15 6.3162231e-15 6.6704956e-15) triclinic box = (-9.7629611e-07 -9.7629611e-07 -9.7605228e-07) to (5.3097547 5.3097547 5.3084286) with tilt (-1.8967451e-15 6.3162231e-15 6.6704956e-15) triclinic box = (-9.7629611e-07 -9.7629611e-07 -9.7629611e-07) to (5.3097547 5.3097547 5.3097547) with tilt (-1.8967451e-15 6.3162231e-15 6.6704956e-15) triclinic box = (-9.7629611e-07 -9.7629611e-07 -9.7629611e-07) to (5.3097547 5.3097547 5.3097547) with tilt (-1.8972189e-15 6.3162231e-15 6.6704956e-15) triclinic box = (-9.7629611e-07 -9.7629611e-07 -9.7629611e-07) to (5.3097547 5.3097547 5.3097547) with tilt (-1.8972189e-15 6.3178009e-15 6.6704956e-15) triclinic box = (-9.7629611e-07 -9.7629611e-07 -9.7629611e-07) to (5.3097547 5.3097547 5.3097547) with tilt (-1.8972189e-15 6.3178009e-15 6.672162e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18390931 estimated absolute RMS force accuracy = 1.7259575e-05 estimated relative force accuracy = 1.1986111e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014449476 -13.024293 2623713.2 2623713.2 2623713.2 0.038833359 0.035114607 0.040261113 -13.024293 2623713.2 2623713.2 2623713.2 0.038833359 0.035114607 0.040261113 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7653994e-07 -9.7629611e-07 -9.7629611e-07) to (5.3110808 5.3097547 5.3097547) with tilt (-1.8972189e-15 6.3178009e-15 6.672162e-15) triclinic box = (-9.7653994e-07 -9.7653994e-07 -9.7629611e-07) to (5.3110808 5.3110808 5.3097547) with tilt (-1.8972189e-15 6.3178009e-15 6.672162e-15) triclinic box = (-9.7653994e-07 -9.7653994e-07 -9.7653994e-07) to (5.3110808 5.3110808 5.3110808) with tilt (-1.8972189e-15 6.3178009e-15 6.672162e-15) triclinic box = (-9.7653994e-07 -9.7653994e-07 -9.7653994e-07) to (5.3110808 5.3110808 5.3110808) with tilt (-1.8976927e-15 6.3178009e-15 6.672162e-15) triclinic box = (-9.7653994e-07 -9.7653994e-07 -9.7653994e-07) to (5.3110808 5.3110808 5.3110808) with tilt (-1.8976927e-15 6.3193788e-15 6.672162e-15) triclinic box = (-9.7653994e-07 -9.7653994e-07 -9.7653994e-07) to (5.3110808 5.3110808 5.3110808) with tilt (-1.8976927e-15 6.3193788e-15 6.6738283e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18390676 estimated absolute RMS force accuracy = 1.725761e-05 estimated relative force accuracy = 1.1984747e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014310489 -13.022761 2618880.6 2618880.7 2618880.7 -0.015238826 -0.021791759 0.0068806894 -13.022761 2618880.6 2618880.7 2618880.7 -0.015238826 -0.021791759 0.0068806894 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60144 ave 60144 max 60144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60144 Ave neighs/atom = 3007.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7678377e-07 -9.7653994e-07 -9.7653994e-07) to (5.3124069 5.3110808 5.3110808) with tilt (-1.8976927e-15 6.3193788e-15 6.6738283e-15) triclinic box = (-9.7678377e-07 -9.7678377e-07 -9.7653994e-07) to (5.3124069 5.3124069 5.3110808) with tilt (-1.8976927e-15 6.3193788e-15 6.6738283e-15) triclinic box = (-9.7678377e-07 -9.7678377e-07 -9.7678377e-07) to (5.3124069 5.3124069 5.3124069) with tilt (-1.8976927e-15 6.3193788e-15 6.6738283e-15) triclinic box = (-9.7678377e-07 -9.7678377e-07 -9.7678377e-07) to (5.3124069 5.3124069 5.3124069) with tilt (-1.8981666e-15 6.3193788e-15 6.6738283e-15) triclinic box = (-9.7678377e-07 -9.7678377e-07 -9.7678377e-07) to (5.3124069 5.3124069 5.3124069) with tilt (-1.8981666e-15 6.3209567e-15 6.6738283e-15) triclinic box = (-9.7678377e-07 -9.7678377e-07 -9.7678377e-07) to (5.3124069 5.3124069 5.3124069) with tilt (-1.8981666e-15 6.3209567e-15 6.6754947e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18390422 estimated absolute RMS force accuracy = 1.7255648e-05 estimated relative force accuracy = 1.1983384e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014158345 -13.02124 2614058.8 2614058.7 2614058.7 0.0018781461 0.025005383 0.038564537 -13.02124 2614058.8 2614058.7 2614058.7 0.0018781461 0.025005383 0.038564537 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60144 ave 60144 max 60144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60144 Ave neighs/atom = 3007.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.770276e-07 -9.7678377e-07 -9.7678377e-07) to (5.313733 5.3124069 5.3124069) with tilt (-1.8981666e-15 6.3209567e-15 6.6754947e-15) triclinic box = (-9.770276e-07 -9.770276e-07 -9.7678377e-07) to (5.313733 5.313733 5.3124069) with tilt (-1.8981666e-15 6.3209567e-15 6.6754947e-15) triclinic box = (-9.770276e-07 -9.770276e-07 -9.770276e-07) to (5.313733 5.313733 5.313733) with tilt (-1.8981666e-15 6.3209567e-15 6.6754947e-15) triclinic box = (-9.770276e-07 -9.770276e-07 -9.770276e-07) to (5.313733 5.313733 5.313733) with tilt (-1.8986404e-15 6.3209567e-15 6.6754947e-15) triclinic box = (-9.770276e-07 -9.770276e-07 -9.770276e-07) to (5.313733 5.313733 5.313733) with tilt (-1.8986404e-15 6.3225345e-15 6.6754947e-15) triclinic box = (-9.770276e-07 -9.770276e-07 -9.770276e-07) to (5.313733 5.313733 5.313733) with tilt (-1.8986404e-15 6.3225345e-15 6.6771611e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18390167 estimated absolute RMS force accuracy = 1.7253687e-05 estimated relative force accuracy = 1.1982022e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014019003 -13.019698 2609247.7 2609247.8 2609247.8 -0.042683544 -0.04565646 -0.0082809206 -13.019698 2609247.7 2609247.8 2609247.8 -0.042683544 -0.04565646 -0.0082809206 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60144 ave 60144 max 60144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60144 Ave neighs/atom = 3007.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7727143e-07 -9.770276e-07 -9.770276e-07) to (5.3150591 5.313733 5.313733) with tilt (-1.8986404e-15 6.3225345e-15 6.6771611e-15) triclinic box = (-9.7727143e-07 -9.7727143e-07 -9.770276e-07) to (5.3150591 5.3150591 5.313733) with tilt (-1.8986404e-15 6.3225345e-15 6.6771611e-15) triclinic box = (-9.7727143e-07 -9.7727143e-07 -9.7727143e-07) to (5.3150591 5.3150591 5.3150591) with tilt (-1.8986404e-15 6.3225345e-15 6.6771611e-15) triclinic box = (-9.7727143e-07 -9.7727143e-07 -9.7727143e-07) to (5.3150591 5.3150591 5.3150591) with tilt (-1.8991142e-15 6.3225345e-15 6.6771611e-15) triclinic box = (-9.7727143e-07 -9.7727143e-07 -9.7727143e-07) to (5.3150591 5.3150591 5.3150591) with tilt (-1.8991142e-15 6.3241124e-15 6.6771611e-15) triclinic box = (-9.7727143e-07 -9.7727143e-07 -9.7727143e-07) to (5.3150591 5.3150591 5.3150591) with tilt (-1.8991142e-15 6.3241124e-15 6.6788274e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18389913 estimated absolute RMS force accuracy = 1.7251727e-05 estimated relative force accuracy = 1.1980662e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0013881775 -13.018175 2604443.2 2604443.2 2604443.1 -0.035674159 0.029050804 -0.010059876 -13.018175 2604443.2 2604443.2 2604443.1 -0.035674159 0.029050804 -0.010059876 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60144 ave 60144 max 60144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60144 Ave neighs/atom = 3007.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7751526e-07 -9.7727143e-07 -9.7727143e-07) to (5.3163853 5.3150591 5.3150591) with tilt (-1.8991142e-15 6.3241124e-15 6.6788274e-15) triclinic box = (-9.7751526e-07 -9.7751526e-07 -9.7727143e-07) to (5.3163853 5.3163853 5.3150591) with tilt (-1.8991142e-15 6.3241124e-15 6.6788274e-15) triclinic box = (-9.7751526e-07 -9.7751526e-07 -9.7751526e-07) to (5.3163853 5.3163853 5.3163853) with tilt (-1.8991142e-15 6.3241124e-15 6.6788274e-15) triclinic box = (-9.7751526e-07 -9.7751526e-07 -9.7751526e-07) to (5.3163853 5.3163853 5.3163853) with tilt (-1.8995881e-15 6.3241124e-15 6.6788274e-15) triclinic box = (-9.7751526e-07 -9.7751526e-07 -9.7751526e-07) to (5.3163853 5.3163853 5.3163853) with tilt (-1.8995881e-15 6.3256903e-15 6.6788274e-15) triclinic box = (-9.7751526e-07 -9.7751526e-07 -9.7751526e-07) to (5.3163853 5.3163853 5.3163853) with tilt (-1.8995881e-15 6.3256903e-15 6.6804938e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18389659 estimated absolute RMS force accuracy = 1.724977e-05 estimated relative force accuracy = 1.1979302e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0013909146 -13.016629 2599652 2599652 2599652 0.0067153933 -0.017791096 -0.025259654 -13.016629 2599652 2599652 2599652 0.0067153933 -0.017791096 -0.025259654 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60048 ave 60048 max 60048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60048 Ave neighs/atom = 3002.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7775909e-07 -9.7751526e-07 -9.7751526e-07) to (5.3177114 5.3163853 5.3163853) with tilt (-1.8995881e-15 6.3256903e-15 6.6804938e-15) triclinic box = (-9.7775909e-07 -9.7775909e-07 -9.7751526e-07) to (5.3177114 5.3177114 5.3163853) with tilt (-1.8995881e-15 6.3256903e-15 6.6804938e-15) triclinic box = (-9.7775909e-07 -9.7775909e-07 -9.7775909e-07) to (5.3177114 5.3177114 5.3177114) with tilt (-1.8995881e-15 6.3256903e-15 6.6804938e-15) triclinic box = (-9.7775909e-07 -9.7775909e-07 -9.7775909e-07) to (5.3177114 5.3177114 5.3177114) with tilt (-1.9000619e-15 6.3256903e-15 6.6804938e-15) triclinic box = (-9.7775909e-07 -9.7775909e-07 -9.7775909e-07) to (5.3177114 5.3177114 5.3177114) with tilt (-1.9000619e-15 6.3272682e-15 6.6804938e-15) triclinic box = (-9.7775909e-07 -9.7775909e-07 -9.7775909e-07) to (5.3177114 5.3177114 5.3177114) with tilt (-1.9000619e-15 6.3272682e-15 6.6821602e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18389404 estimated absolute RMS force accuracy = 1.7247814e-05 estimated relative force accuracy = 1.1977944e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014023041 -13.015097 2594867.8 2594867.8 2594867.8 0.063258583 0.040796429 0.014761717 -13.015097 2594867.8 2594867.8 2594867.8 0.063258583 0.040796429 0.014761717 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60048 ave 60048 max 60048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60048 Ave neighs/atom = 3002.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7800292e-07 -9.7775909e-07 -9.7775909e-07) to (5.3190375 5.3177114 5.3177114) with tilt (-1.9000619e-15 6.3272682e-15 6.6821602e-15) triclinic box = (-9.7800292e-07 -9.7800292e-07 -9.7775909e-07) to (5.3190375 5.3190375 5.3177114) with tilt (-1.9000619e-15 6.3272682e-15 6.6821602e-15) triclinic box = (-9.7800292e-07 -9.7800292e-07 -9.7800292e-07) to (5.3190375 5.3190375 5.3190375) with tilt (-1.9000619e-15 6.3272682e-15 6.6821602e-15) triclinic box = (-9.7800292e-07 -9.7800292e-07 -9.7800292e-07) to (5.3190375 5.3190375 5.3190375) with tilt (-1.9005357e-15 6.3272682e-15 6.6821602e-15) triclinic box = (-9.7800292e-07 -9.7800292e-07 -9.7800292e-07) to (5.3190375 5.3190375 5.3190375) with tilt (-1.9005357e-15 6.328846e-15 6.6821602e-15) triclinic box = (-9.7800292e-07 -9.7800292e-07 -9.7800292e-07) to (5.3190375 5.3190375 5.3190375) with tilt (-1.9005357e-15 6.328846e-15 6.6838266e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838915 estimated absolute RMS force accuracy = 1.724586e-05 estimated relative force accuracy = 1.1976587e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014108469 -13.013553 2590097.9 2590097.9 2590097.9 0.04265956 0.0046611415 -0.017347094 -13.013553 2590097.9 2590097.9 2590097.9 0.04265956 0.0046611415 -0.017347094 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 2997.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7824675e-07 -9.7800292e-07 -9.7800292e-07) to (5.3203636 5.3190375 5.3190375) with tilt (-1.9005357e-15 6.328846e-15 6.6838266e-15) triclinic box = (-9.7824675e-07 -9.7824675e-07 -9.7800292e-07) to (5.3203636 5.3203636 5.3190375) with tilt (-1.9005357e-15 6.328846e-15 6.6838266e-15) triclinic box = (-9.7824675e-07 -9.7824675e-07 -9.7824675e-07) to (5.3203636 5.3203636 5.3203636) with tilt (-1.9005357e-15 6.328846e-15 6.6838266e-15) triclinic box = (-9.7824675e-07 -9.7824675e-07 -9.7824675e-07) to (5.3203636 5.3203636 5.3203636) with tilt (-1.9010096e-15 6.328846e-15 6.6838266e-15) triclinic box = (-9.7824675e-07 -9.7824675e-07 -9.7824675e-07) to (5.3203636 5.3203636 5.3203636) with tilt (-1.9010096e-15 6.3304239e-15 6.6838266e-15) triclinic box = (-9.7824675e-07 -9.7824675e-07 -9.7824675e-07) to (5.3203636 5.3203636 5.3203636) with tilt (-1.9010096e-15 6.3304239e-15 6.6854929e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18388896 estimated absolute RMS force accuracy = 1.7243908e-05 estimated relative force accuracy = 1.1975231e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014226044 -13.012013 2585333.1 2585333.1 2585333.1 -0.0084149113 -0.01637409 -0.022201378 -13.012013 2585333.1 2585333.1 2585333.1 -0.0084149113 -0.01637409 -0.022201378 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 2997.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7849058e-07 -9.7824675e-07 -9.7824675e-07) to (5.3216897 5.3203636 5.3203636) with tilt (-1.9010096e-15 6.3304239e-15 6.6854929e-15) triclinic box = (-9.7849058e-07 -9.7849058e-07 -9.7824675e-07) to (5.3216897 5.3216897 5.3203636) with tilt (-1.9010096e-15 6.3304239e-15 6.6854929e-15) triclinic box = (-9.7849058e-07 -9.7849058e-07 -9.7849058e-07) to (5.3216897 5.3216897 5.3216897) with tilt (-1.9010096e-15 6.3304239e-15 6.6854929e-15) triclinic box = (-9.7849058e-07 -9.7849058e-07 -9.7849058e-07) to (5.3216897 5.3216897 5.3216897) with tilt (-1.9014834e-15 6.3304239e-15 6.6854929e-15) triclinic box = (-9.7849058e-07 -9.7849058e-07 -9.7849058e-07) to (5.3216897 5.3216897 5.3216897) with tilt (-1.9014834e-15 6.3320018e-15 6.6854929e-15) triclinic box = (-9.7849058e-07 -9.7849058e-07 -9.7849058e-07) to (5.3216897 5.3216897 5.3216897) with tilt (-1.9014834e-15 6.3320018e-15 6.6871593e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18388642 estimated absolute RMS force accuracy = 1.7241957e-05 estimated relative force accuracy = 1.1973877e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.001435341 -13.010473 2580576.2 2580576.2 2580576.2 -0.0053021509 -0.029710616 -0.036084473 -13.010473 2580576.2 2580576.2 2580576.2 -0.0053021509 -0.029710616 -0.036084473 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 2997.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7873441e-07 -9.7849058e-07 -9.7849058e-07) to (5.3230158 5.3216897 5.3216897) with tilt (-1.9014834e-15 6.3320018e-15 6.6871593e-15) triclinic box = (-9.7873441e-07 -9.7873441e-07 -9.7849058e-07) to (5.3230158 5.3230158 5.3216897) with tilt (-1.9014834e-15 6.3320018e-15 6.6871593e-15) triclinic box = (-9.7873441e-07 -9.7873441e-07 -9.7873442e-07) to (5.3230158 5.3230158 5.3230158) with tilt (-1.9014834e-15 6.3320018e-15 6.6871593e-15) triclinic box = (-9.7873441e-07 -9.7873441e-07 -9.7873442e-07) to (5.3230158 5.3230158 5.3230158) with tilt (-1.9019572e-15 6.3320018e-15 6.6871593e-15) triclinic box = (-9.7873441e-07 -9.7873441e-07 -9.7873442e-07) to (5.3230158 5.3230158 5.3230158) with tilt (-1.9019572e-15 6.3335796e-15 6.6871593e-15) triclinic box = (-9.7873441e-07 -9.7873441e-07 -9.7873442e-07) to (5.3230158 5.3230158 5.3230158) with tilt (-1.9019572e-15 6.3335796e-15 6.6888257e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18388388 estimated absolute RMS force accuracy = 1.7240009e-05 estimated relative force accuracy = 1.1972523e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014442621 -13.008933 2575831.5 2575831.5 2575831.5 0.030869362 0.0063801593 0.00030952647 -13.008933 2575831.5 2575831.5 2575831.5 0.030869362 0.0063801593 0.00030952647 Loop time of 7.31e-07 on 1 procs for 0 steps with 20 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59856 ave 59856 max 59856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59856 Ave neighs/atom = 2992.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7897824e-07 -9.7873441e-07 -9.7873442e-07) to (5.3243419 5.3230158 5.3230158) with tilt (-1.9019572e-15 6.3335796e-15 6.6888257e-15) triclinic box = (-9.7897824e-07 -9.7897824e-07 -9.7873442e-07) to (5.3243419 5.3243419 5.3230158) with tilt (-1.9019572e-15 6.3335796e-15 6.6888257e-15) triclinic box = (-9.7897824e-07 -9.7897824e-07 -9.7897825e-07) to (5.3243419 5.3243419 5.3243419) with tilt (-1.9019572e-15 6.3335796e-15 6.6888257e-15) triclinic box = (-9.7897824e-07 -9.7897824e-07 -9.7897825e-07) to (5.3243419 5.3243419 5.3243419) with tilt (-1.902431e-15 6.3335796e-15 6.6888257e-15) triclinic box = (-9.7897824e-07 -9.7897824e-07 -9.7897825e-07) to (5.3243419 5.3243419 5.3243419) with tilt (-1.902431e-15 6.3351575e-15 6.6888257e-15) triclinic box = (-9.7897824e-07 -9.7897824e-07 -9.7897825e-07) to (5.3243419 5.3243419 5.3243419) with tilt (-1.902431e-15 6.3351575e-15 6.6904921e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18388134 estimated absolute RMS force accuracy = 1.7238061e-05 estimated relative force accuracy = 1.1971171e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.001453556 -13.007368 2571100.8 2571100.9 2571100.9 0.047914446 0.053767444 0.04173136 -13.007368 2571100.8 2571100.9 2571100.9 0.047914446 0.053767444 0.04173136 Loop time of 3.9e-07 on 1 procs for 0 steps with 20 atoms 256.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.9e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 2988 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7922207e-07 -9.7897824e-07 -9.7897825e-07) to (5.325668 5.3243419 5.3243419) with tilt (-1.902431e-15 6.3351575e-15 6.6904921e-15) triclinic box = (-9.7922207e-07 -9.7922207e-07 -9.7897825e-07) to (5.325668 5.325668 5.3243419) with tilt (-1.902431e-15 6.3351575e-15 6.6904921e-15) triclinic box = (-9.7922207e-07 -9.7922207e-07 -9.7922208e-07) to (5.325668 5.325668 5.325668) with tilt (-1.902431e-15 6.3351575e-15 6.6904921e-15) triclinic box = (-9.7922207e-07 -9.7922207e-07 -9.7922208e-07) to (5.325668 5.325668 5.325668) with tilt (-1.9029049e-15 6.3351575e-15 6.6904921e-15) triclinic box = (-9.7922207e-07 -9.7922207e-07 -9.7922208e-07) to (5.325668 5.325668 5.325668) with tilt (-1.9029049e-15 6.3367354e-15 6.6904921e-15) triclinic box = (-9.7922207e-07 -9.7922207e-07 -9.7922208e-07) to (5.325668 5.325668 5.325668) with tilt (-1.9029049e-15 6.3367354e-15 6.6921584e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838788 estimated absolute RMS force accuracy = 1.7236116e-05 estimated relative force accuracy = 1.196982e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014691769 -13.00583 2566373.1 2566373.1 2566373.1 -0.034513037 -0.046130488 -0.0395641 -13.00583 2566373.1 2566373.1 2566373.1 -0.034513037 -0.046130488 -0.0395641 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 2988 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.794659e-07 -9.7922207e-07 -9.7922208e-07) to (5.3269942 5.325668 5.325668) with tilt (-1.9029049e-15 6.3367354e-15 6.6921584e-15) triclinic box = (-9.794659e-07 -9.794659e-07 -9.7922208e-07) to (5.3269942 5.3269942 5.325668) with tilt (-1.9029049e-15 6.3367354e-15 6.6921584e-15) triclinic box = (-9.794659e-07 -9.794659e-07 -9.7946591e-07) to (5.3269942 5.3269942 5.3269942) with tilt (-1.9029049e-15 6.3367354e-15 6.6921584e-15) triclinic box = (-9.794659e-07 -9.794659e-07 -9.7946591e-07) to (5.3269942 5.3269942 5.3269942) with tilt (-1.9033787e-15 6.3367354e-15 6.6921584e-15) triclinic box = (-9.794659e-07 -9.794659e-07 -9.7946591e-07) to (5.3269942 5.3269942 5.3269942) with tilt (-1.9033787e-15 6.3383133e-15 6.6921584e-15) triclinic box = (-9.794659e-07 -9.794659e-07 -9.7946591e-07) to (5.3269942 5.3269942 5.3269942) with tilt (-1.9033787e-15 6.3383133e-15 6.6938248e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18387626 estimated absolute RMS force accuracy = 1.7234172e-05 estimated relative force accuracy = 1.196847e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014756659 -13.004289 2561654.8 2561654.9 2561654.8 0.00174869 0.025228943 0.010664441 -13.004289 2561654.8 2561654.9 2561654.8 0.00174869 0.025228943 0.010664441 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7970973e-07 -9.794659e-07 -9.7946591e-07) to (5.3283203 5.3269942 5.3269942) with tilt (-1.9033787e-15 6.3383133e-15 6.6938248e-15) triclinic box = (-9.7970973e-07 -9.7970973e-07 -9.7946591e-07) to (5.3283203 5.3283203 5.3269942) with tilt (-1.9033787e-15 6.3383133e-15 6.6938248e-15) triclinic box = (-9.7970973e-07 -9.7970973e-07 -9.7970974e-07) to (5.3283203 5.3283203 5.3283203) with tilt (-1.9033787e-15 6.3383133e-15 6.6938248e-15) triclinic box = (-9.7970973e-07 -9.7970973e-07 -9.7970974e-07) to (5.3283203 5.3283203 5.3283203) with tilt (-1.9038525e-15 6.3383133e-15 6.6938248e-15) triclinic box = (-9.7970973e-07 -9.7970973e-07 -9.7970974e-07) to (5.3283203 5.3283203 5.3283203) with tilt (-1.9038525e-15 6.3398911e-15 6.6938248e-15) triclinic box = (-9.7970973e-07 -9.7970973e-07 -9.7970974e-07) to (5.3283203 5.3283203 5.3283203) with tilt (-1.9038525e-15 6.3398911e-15 6.6954912e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18387372 estimated absolute RMS force accuracy = 1.723223e-05 estimated relative force accuracy = 1.1967122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0014865579 -13.002723 2556949.9 2556949.9 2556949.9 0.013644661 -0.015436688 0.013807029 -13.002723 2556949.9 2556949.9 2556949.9 0.013644661 -0.015436688 0.013807029 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7995357e-07 -9.7970973e-07 -9.7970974e-07) to (5.3296464 5.3283203 5.3283203) with tilt (-1.9038525e-15 6.3398911e-15 6.6954912e-15) triclinic box = (-9.7995357e-07 -9.7995357e-07 -9.7970974e-07) to (5.3296464 5.3296464 5.3283203) with tilt (-1.9038525e-15 6.3398911e-15 6.6954912e-15) triclinic box = (-9.7995357e-07 -9.7995357e-07 -9.7995357e-07) to (5.3296464 5.3296464 5.3296464) with tilt (-1.9038525e-15 6.3398911e-15 6.6954912e-15) triclinic box = (-9.7995357e-07 -9.7995357e-07 -9.7995357e-07) to (5.3296464 5.3296464 5.3296464) with tilt (-1.9043264e-15 6.3398911e-15 6.6954912e-15) triclinic box = (-9.7995357e-07 -9.7995357e-07 -9.7995357e-07) to (5.3296464 5.3296464 5.3296464) with tilt (-1.9043264e-15 6.341469e-15 6.6954912e-15) triclinic box = (-9.7995357e-07 -9.7995357e-07 -9.7995357e-07) to (5.3296464 5.3296464 5.3296464) with tilt (-1.9043264e-15 6.341469e-15 6.6971576e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18387118 estimated absolute RMS force accuracy = 1.723029e-05 estimated relative force accuracy = 1.1965774e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0015008498 -13.001168 2552251.9 2552251.9 2552251.9 -0.0076667174 -0.0069607413 -0.026335368 -13.001168 2552251.9 2552251.9 2552251.9 -0.0076667174 -0.0069607413 -0.026335368 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.801974e-07 -9.7995357e-07 -9.7995357e-07) to (5.3309725 5.3296464 5.3296464) with tilt (-1.9043264e-15 6.341469e-15 6.6971576e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.7995357e-07) to (5.3309725 5.3309725 5.3296464) with tilt (-1.9043264e-15 6.341469e-15 6.6971576e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9043264e-15 6.341469e-15 6.6971576e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.341469e-15 6.6971576e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6971576e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18386865 estimated absolute RMS force accuracy = 1.7228352e-05 estimated relative force accuracy = 1.1964428e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 574 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0.0015097714 -12.999629 2547559.8 2547559.8 2547559.8 -0.00092216995 0.0027691521 -0.030154992 -12.999629 2547559.8 2547559.8 2547559.8 -0.00092216995 0.0027691521 -0.030154992 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2547559.7937382636592 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18386865 estimated absolute RMS force accuracy = 1.7228352e-05 estimated relative force accuracy = 1.1964428e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 574 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 574 0 -12.999629 2547559.8 2547559.8 2547559.8 -0.00092216955 0.0027689505 -0.03015499 -12.999629 2547559.8 2547559.8 2547559.8 -0.00092216955 0.0027689505 -0.03015499 575 0 -12.999629 2547559.8 2547559.8 2547559.8 -0.00092216942 0.0027689519 -0.03015499 -12.999629 2547559.8 2547559.8 2547559.8 -0.00092216942 0.0027689519 -0.03015499 Loop time of 0.0459424 on 1 procs for 1 steps with 20 atoms 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.9996285192339 -12.9996285192339 -12.9996285192339 Force two-norm initial, final = 417.24796 417.24796 Force max component initial, final = 240.89822 240.89822 Final line search alpha, max atom move = 7.9176534e-13 1.9073486e-10 Iterations, force evaluations = 1 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040571 | 0.040571 | 0.040571 | 0.0 | 88.31 Bond | 6.394e-06 | 6.394e-06 | 6.394e-06 | 0.0 | 0.01 Kspace | 0.00011175 | 0.00011175 | 0.00011175 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022507 | 0.0022507 | 0.0022507 | 0.0 | 4.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.137e-06 | 4.137e-06 | 4.137e-06 | 0.0 | 0.01 Other | | 0.002998 | | | 6.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18386865 estimated absolute RMS force accuracy = 1.7228352e-05 estimated relative force accuracy = 1.1964428e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 575 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 575 0.0015097714 -12.999629 2547559.8 2547559.8 2547559.8 -0.00092206632 0.0027690539 -0.030155095 -12.999629 2547559.8 2547559.8 2547559.8 -0.00092206632 0.0027690539 -0.030155095 576 0.001477958 -12.999629 2547559.8 2547559.8 2547559.8 0.040131182 0.010070906 0.056667385 -12.999629 2547559.8 2547559.8 2547559.8 0.040131182 0.010070906 0.056667385 Loop time of 0.00670562 on 1 procs for 1 steps with 20 atoms 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.9996285192353 -12.9996285192353 -12.9996288007647 Force two-norm initial, final = 0.0095069006 0.009478892 Force max component initial, final = 0.0015097714 0.001477958 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0062795 | 0.0062795 | 0.0062795 | 0.0 | 93.64 Bond | 1.212e-06 | 1.212e-06 | 1.212e-06 | 0.0 | 0.02 Kspace | 1.7493e-05 | 1.7493e-05 | 1.7493e-05 | 0.0 | 0.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035319 | 0.00035319 | 0.00035319 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.426e-05 | | | 0.81 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (-9.7529641e-07 -9.801974e-07 -9.801974e-07) to (5.3043176 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.7529641e-07 -9.7529641e-07 -9.801974e-07) to (5.3043176 5.3043176 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.7529641e-07 -9.7529641e-07 -9.7529641e-07) to (5.3043176 5.3043176 5.3043176) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.7529641e-07 -9.7529641e-07 -9.7529641e-07) to (5.3043176 5.3043176 5.3043176) with tilt (-1.8952762e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.7529641e-07 -9.7529641e-07 -9.7529641e-07) to (5.3043176 5.3043176 5.3043176) with tilt (-1.8952762e-15 6.3113316e-15 6.6988239e-15) triclinic box = (-9.7529641e-07 -9.7529641e-07 -9.7529641e-07) to (5.3043176 5.3043176 5.3043176) with tilt (-1.8952762e-15 6.3113316e-15 6.6653298e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18391975 estimated absolute RMS force accuracy = 1.7267647e-05 estimated relative force accuracy = 1.1991717e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015319855 -13.030545 2643621.6 2643621.5 2643621.6 -0.0057120277 0.036940459 -0.014539882 -13.030545 2643621.6 2643621.5 2643621.6 -0.0057120277 0.036940459 -0.014539882 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7554146e-07 -9.7529641e-07 -9.7529641e-07) to (5.3056504 5.3043176 5.3043176) with tilt (-1.8952762e-15 6.3113316e-15 6.6653298e-15) triclinic box = (-9.7554146e-07 -9.7554146e-07 -9.7529641e-07) to (5.3056504 5.3056504 5.3043176) with tilt (-1.8952762e-15 6.3113316e-15 6.6653298e-15) triclinic box = (-9.7554146e-07 -9.7554146e-07 -9.7554146e-07) to (5.3056504 5.3056504 5.3056504) with tilt (-1.8952762e-15 6.3113316e-15 6.6653298e-15) triclinic box = (-9.7554146e-07 -9.7554146e-07 -9.7554146e-07) to (5.3056504 5.3056504 5.3056504) with tilt (-1.8957524e-15 6.3113316e-15 6.6653298e-15) triclinic box = (-9.7554146e-07 -9.7554146e-07 -9.7554146e-07) to (5.3056504 5.3056504 5.3056504) with tilt (-1.8957524e-15 6.3129174e-15 6.6653298e-15) triclinic box = (-9.7554146e-07 -9.7554146e-07 -9.7554146e-07) to (5.3056504 5.3056504 5.3056504) with tilt (-1.8957524e-15 6.3129174e-15 6.6670045e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18391719 estimated absolute RMS force accuracy = 1.7265665e-05 estimated relative force accuracy = 1.1990341e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015185081 -13.029008 2638726 2638726 2638726.1 -0.018057557 -0.024672725 -0.047467407 -13.029008 2638726 2638726 2638726.1 -0.018057557 -0.024672725 -0.047467407 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7578651e-07 -9.7554146e-07 -9.7554146e-07) to (5.3069831 5.3056504 5.3056504) with tilt (-1.8957524e-15 6.3129174e-15 6.6670045e-15) triclinic box = (-9.7578651e-07 -9.7578651e-07 -9.7554146e-07) to (5.3069831 5.3069831 5.3056504) with tilt (-1.8957524e-15 6.3129174e-15 6.6670045e-15) triclinic box = (-9.7578651e-07 -9.7578651e-07 -9.7578651e-07) to (5.3069831 5.3069831 5.3069831) with tilt (-1.8957524e-15 6.3129174e-15 6.6670045e-15) triclinic box = (-9.7578651e-07 -9.7578651e-07 -9.7578651e-07) to (5.3069831 5.3069831 5.3069831) with tilt (-1.8962286e-15 6.3129174e-15 6.6670045e-15) triclinic box = (-9.7578651e-07 -9.7578651e-07 -9.7578651e-07) to (5.3069831 5.3069831 5.3069831) with tilt (-1.8962286e-15 6.3145032e-15 6.6670045e-15) triclinic box = (-9.7578651e-07 -9.7578651e-07 -9.7578651e-07) to (5.3069831 5.3069831 5.3069831) with tilt (-1.8962286e-15 6.3145032e-15 6.6686792e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18391463 estimated absolute RMS force accuracy = 1.7263686e-05 estimated relative force accuracy = 1.1988966e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.001505173 -13.027471 2633840.2 2633840.2 2633840.2 0.031543621 0.014152668 0.018015532 -13.027471 2633840.2 2633840.2 2633840.2 0.031543621 0.014152668 0.018015532 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7603156e-07 -9.7578651e-07 -9.7578651e-07) to (5.3083159 5.3069831 5.3069831) with tilt (-1.8962286e-15 6.3145032e-15 6.6686792e-15) triclinic box = (-9.7603156e-07 -9.7603156e-07 -9.7578651e-07) to (5.3083159 5.3083159 5.3069831) with tilt (-1.8962286e-15 6.3145032e-15 6.6686792e-15) triclinic box = (-9.7603156e-07 -9.7603156e-07 -9.7603156e-07) to (5.3083159 5.3083159 5.3083159) with tilt (-1.8962286e-15 6.3145032e-15 6.6686792e-15) triclinic box = (-9.7603156e-07 -9.7603156e-07 -9.7603156e-07) to (5.3083159 5.3083159 5.3083159) with tilt (-1.8967048e-15 6.3145032e-15 6.6686792e-15) triclinic box = (-9.7603156e-07 -9.7603156e-07 -9.7603156e-07) to (5.3083159 5.3083159 5.3083159) with tilt (-1.8967048e-15 6.3160889e-15 6.6686792e-15) triclinic box = (-9.7603156e-07 -9.7603156e-07 -9.7603156e-07) to (5.3083159 5.3083159 5.3083159) with tilt (-1.8967048e-15 6.3160889e-15 6.6703539e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18391207 estimated absolute RMS force accuracy = 1.7261708e-05 estimated relative force accuracy = 1.1987593e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014902157 -13.025948 2628964 2628964 2628964 0.011652775 -0.0044454127 0.011525849 -13.025948 2628964 2628964 2628964 0.011652775 -0.0044454127 0.011525849 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7627661e-07 -9.7603156e-07 -9.7603156e-07) to (5.3096486 5.3083159 5.3083159) with tilt (-1.8967048e-15 6.3160889e-15 6.6703539e-15) triclinic box = (-9.7627661e-07 -9.7627661e-07 -9.7603156e-07) to (5.3096486 5.3096486 5.3083159) with tilt (-1.8967048e-15 6.3160889e-15 6.6703539e-15) triclinic box = (-9.7627661e-07 -9.7627661e-07 -9.7627661e-07) to (5.3096486 5.3096486 5.3096486) with tilt (-1.8967048e-15 6.3160889e-15 6.6703539e-15) triclinic box = (-9.7627661e-07 -9.7627661e-07 -9.7627661e-07) to (5.3096486 5.3096486 5.3096486) with tilt (-1.897181e-15 6.3160889e-15 6.6703539e-15) triclinic box = (-9.7627661e-07 -9.7627661e-07 -9.7627661e-07) to (5.3096486 5.3096486 5.3096486) with tilt (-1.897181e-15 6.3176747e-15 6.6703539e-15) triclinic box = (-9.7627661e-07 -9.7627661e-07 -9.7627661e-07) to (5.3096486 5.3096486 5.3096486) with tilt (-1.897181e-15 6.3176747e-15 6.6720286e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18390951 estimated absolute RMS force accuracy = 1.7259732e-05 estimated relative force accuracy = 1.198622e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.001475508 -13.024416 2624100.1 2624100.2 2624100.2 0.0041470816 -0.012289979 -0.055957381 -13.024416 2624100.1 2624100.2 2624100.2 0.0041470816 -0.012289979 -0.055957381 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60240 ave 60240 max 60240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60240 Ave neighs/atom = 3012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7652166e-07 -9.7627661e-07 -9.7627661e-07) to (5.3109814 5.3096486 5.3096486) with tilt (-1.897181e-15 6.3176747e-15 6.6720286e-15) triclinic box = (-9.7652166e-07 -9.7652165e-07 -9.7627661e-07) to (5.3109814 5.3109814 5.3096486) with tilt (-1.897181e-15 6.3176747e-15 6.6720286e-15) triclinic box = (-9.7652166e-07 -9.7652165e-07 -9.7652166e-07) to (5.3109814 5.3109814 5.3109814) with tilt (-1.897181e-15 6.3176747e-15 6.6720286e-15) triclinic box = (-9.7652166e-07 -9.7652165e-07 -9.7652166e-07) to (5.3109814 5.3109814 5.3109814) with tilt (-1.8976572e-15 6.3176747e-15 6.6720286e-15) triclinic box = (-9.7652166e-07 -9.7652165e-07 -9.7652166e-07) to (5.3109814 5.3109814 5.3109814) with tilt (-1.8976572e-15 6.3192605e-15 6.6720286e-15) triclinic box = (-9.7652166e-07 -9.7652165e-07 -9.7652166e-07) to (5.3109814 5.3109814 5.3109814) with tilt (-1.8976572e-15 6.3192605e-15 6.6737033e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18390695 estimated absolute RMS force accuracy = 1.7257757e-05 estimated relative force accuracy = 1.1984849e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014615218 -13.022876 2619242.8 2619242.8 2619242.9 -0.01102973 -0.055399832 -0.021939802 -13.022876 2619242.8 2619242.8 2619242.9 -0.01102973 -0.055399832 -0.021939802 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60144 ave 60144 max 60144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60144 Ave neighs/atom = 3007.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.767667e-07 -9.7652165e-07 -9.7652166e-07) to (5.3123141 5.3109814 5.3109814) with tilt (-1.8976572e-15 6.3192605e-15 6.6737033e-15) triclinic box = (-9.767667e-07 -9.767667e-07 -9.7652166e-07) to (5.3123141 5.3123141 5.3109814) with tilt (-1.8976572e-15 6.3192605e-15 6.6737033e-15) triclinic box = (-9.767667e-07 -9.767667e-07 -9.7676671e-07) to (5.3123141 5.3123141 5.3123141) with tilt (-1.8976572e-15 6.3192605e-15 6.6737033e-15) triclinic box = (-9.767667e-07 -9.767667e-07 -9.7676671e-07) to (5.3123141 5.3123141 5.3123141) with tilt (-1.8981334e-15 6.3192605e-15 6.6737033e-15) triclinic box = (-9.767667e-07 -9.767667e-07 -9.7676671e-07) to (5.3123141 5.3123141 5.3123141) with tilt (-1.8981334e-15 6.3208462e-15 6.6737033e-15) triclinic box = (-9.767667e-07 -9.767667e-07 -9.7676671e-07) to (5.3123141 5.3123141 5.3123141) with tilt (-1.8981334e-15 6.3208462e-15 6.6753781e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1839044 estimated absolute RMS force accuracy = 1.7255785e-05 estimated relative force accuracy = 1.1983479e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014462372 -13.02135 2614395.5 2614395.5 2614395.5 -0.017516463 -0.0015758552 0.0035235104 -13.02135 2614395.5 2614395.5 2614395.5 -0.017516463 -0.0015758552 0.0035235104 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60144 ave 60144 max 60144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60144 Ave neighs/atom = 3007.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7701175e-07 -9.767667e-07 -9.7676671e-07) to (5.3136468 5.3123141 5.3123141) with tilt (-1.8981334e-15 6.3208462e-15 6.6753781e-15) triclinic box = (-9.7701175e-07 -9.7701175e-07 -9.7676671e-07) to (5.3136468 5.3136468 5.3123141) with tilt (-1.8981334e-15 6.3208462e-15 6.6753781e-15) triclinic box = (-9.7701175e-07 -9.7701175e-07 -9.7701175e-07) to (5.3136468 5.3136468 5.3136468) with tilt (-1.8981334e-15 6.3208462e-15 6.6753781e-15) triclinic box = (-9.7701175e-07 -9.7701175e-07 -9.7701175e-07) to (5.3136468 5.3136468 5.3136468) with tilt (-1.8986096e-15 6.3208462e-15 6.6753781e-15) triclinic box = (-9.7701175e-07 -9.7701175e-07 -9.7701175e-07) to (5.3136468 5.3136468 5.3136468) with tilt (-1.8986096e-15 6.322432e-15 6.6753781e-15) triclinic box = (-9.7701175e-07 -9.7701175e-07 -9.7701175e-07) to (5.3136468 5.3136468 5.3136468) with tilt (-1.8986096e-15 6.322432e-15 6.6770528e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18390184 estimated absolute RMS force accuracy = 1.7253814e-05 estimated relative force accuracy = 1.1982111e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014323667 -13.019798 2609560.3 2609560.3 2609560.3 -0.052030906 -0.010891874 -0.010283928 -13.019798 2609560.3 2609560.3 2609560.3 -0.052030906 -0.010891874 -0.010283928 Loop time of 5.71e-07 on 1 procs for 0 steps with 20 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60144 ave 60144 max 60144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60144 Ave neighs/atom = 3007.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.772568e-07 -9.7701175e-07 -9.7701175e-07) to (5.3149796 5.3136468 5.3136468) with tilt (-1.8986096e-15 6.322432e-15 6.6770528e-15) triclinic box = (-9.772568e-07 -9.772568e-07 -9.7701175e-07) to (5.3149796 5.3149796 5.3136468) with tilt (-1.8986096e-15 6.322432e-15 6.6770528e-15) triclinic box = (-9.772568e-07 -9.772568e-07 -9.772568e-07) to (5.3149796 5.3149796 5.3149796) with tilt (-1.8986096e-15 6.322432e-15 6.6770528e-15) triclinic box = (-9.772568e-07 -9.772568e-07 -9.772568e-07) to (5.3149796 5.3149796 5.3149796) with tilt (-1.8990858e-15 6.322432e-15 6.6770528e-15) triclinic box = (-9.772568e-07 -9.772568e-07 -9.772568e-07) to (5.3149796 5.3149796 5.3149796) with tilt (-1.8990858e-15 6.3240177e-15 6.6770528e-15) triclinic box = (-9.772568e-07 -9.772568e-07 -9.772568e-07) to (5.3149796 5.3149796 5.3149796) with tilt (-1.8990858e-15 6.3240177e-15 6.6787275e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18389928 estimated absolute RMS force accuracy = 1.7251845e-05 estimated relative force accuracy = 1.1980743e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014185714 -13.018266 2604731.5 2604731.4 2604731.5 -0.028033524 -0.023389018 -0.08365054 -13.018266 2604731.5 2604731.4 2604731.5 -0.028033524 -0.023389018 -0.08365054 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60144 ave 60144 max 60144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60144 Ave neighs/atom = 3007.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7750185e-07 -9.772568e-07 -9.772568e-07) to (5.3163123 5.3149796 5.3149796) with tilt (-1.8990858e-15 6.3240177e-15 6.6787275e-15) triclinic box = (-9.7750185e-07 -9.7750185e-07 -9.772568e-07) to (5.3163123 5.3163123 5.3149796) with tilt (-1.8990858e-15 6.3240177e-15 6.6787275e-15) triclinic box = (-9.7750185e-07 -9.7750185e-07 -9.7750185e-07) to (5.3163123 5.3163123 5.3163123) with tilt (-1.8990858e-15 6.3240177e-15 6.6787275e-15) triclinic box = (-9.7750185e-07 -9.7750185e-07 -9.7750185e-07) to (5.3163123 5.3163123 5.3163123) with tilt (-1.899562e-15 6.3240177e-15 6.6787275e-15) triclinic box = (-9.7750185e-07 -9.7750185e-07 -9.7750185e-07) to (5.3163123 5.3163123 5.3163123) with tilt (-1.899562e-15 6.3256035e-15 6.6787275e-15) triclinic box = (-9.7750185e-07 -9.7750185e-07 -9.7750185e-07) to (5.3163123 5.3163123 5.3163123) with tilt (-1.899562e-15 6.3256035e-15 6.6804022e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18389673 estimated absolute RMS force accuracy = 1.7249878e-05 estimated relative force accuracy = 1.1979377e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014032397 -13.016714 2599915.2 2599915.2 2599915.2 0.0013439402 0.0087752662 0.027629937 -13.016714 2599915.2 2599915.2 2599915.2 0.0013439402 0.0087752662 0.027629937 Loop time of 5.61e-07 on 1 procs for 0 steps with 20 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60048 ave 60048 max 60048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60048 Ave neighs/atom = 3002.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.777469e-07 -9.7750185e-07 -9.7750185e-07) to (5.3176451 5.3163123 5.3163123) with tilt (-1.899562e-15 6.3256035e-15 6.6804022e-15) triclinic box = (-9.777469e-07 -9.777469e-07 -9.7750185e-07) to (5.3176451 5.3176451 5.3163123) with tilt (-1.899562e-15 6.3256035e-15 6.6804022e-15) triclinic box = (-9.777469e-07 -9.777469e-07 -9.777469e-07) to (5.3176451 5.3176451 5.3176451) with tilt (-1.899562e-15 6.3256035e-15 6.6804022e-15) triclinic box = (-9.777469e-07 -9.777469e-07 -9.777469e-07) to (5.3176451 5.3176451 5.3176451) with tilt (-1.9000382e-15 6.3256035e-15 6.6804022e-15) triclinic box = (-9.777469e-07 -9.777469e-07 -9.777469e-07) to (5.3176451 5.3176451 5.3176451) with tilt (-1.9000382e-15 6.3271893e-15 6.6804022e-15) triclinic box = (-9.777469e-07 -9.777469e-07 -9.777469e-07) to (5.3176451 5.3176451 5.3176451) with tilt (-1.9000382e-15 6.3271893e-15 6.6820769e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18389417 estimated absolute RMS force accuracy = 1.7247912e-05 estimated relative force accuracy = 1.1978012e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0013897113 -13.015174 2595106.9 2595106.8 2595106.9 0.0060316344 -0.023785742 0.0063136149 -13.015174 2595106.9 2595106.8 2595106.9 0.0060316344 -0.023785742 0.0063136149 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60048 ave 60048 max 60048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60048 Ave neighs/atom = 3002.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7799195e-07 -9.777469e-07 -9.777469e-07) to (5.3189778 5.3176451 5.3176451) with tilt (-1.9000382e-15 6.3271893e-15 6.6820769e-15) triclinic box = (-9.7799195e-07 -9.7799195e-07 -9.777469e-07) to (5.3189778 5.3189778 5.3176451) with tilt (-1.9000382e-15 6.3271893e-15 6.6820769e-15) triclinic box = (-9.7799195e-07 -9.7799195e-07 -9.7799195e-07) to (5.3189778 5.3189778 5.3189778) with tilt (-1.9000382e-15 6.3271893e-15 6.6820769e-15) triclinic box = (-9.7799195e-07 -9.7799195e-07 -9.7799195e-07) to (5.3189778 5.3189778 5.3189778) with tilt (-1.9005144e-15 6.3271893e-15 6.6820769e-15) triclinic box = (-9.7799195e-07 -9.7799195e-07 -9.7799195e-07) to (5.3189778 5.3189778 5.3189778) with tilt (-1.9005144e-15 6.328775e-15 6.6820769e-15) triclinic box = (-9.7799195e-07 -9.7799195e-07 -9.7799195e-07) to (5.3189778 5.3189778 5.3189778) with tilt (-1.9005144e-15 6.328775e-15 6.6837516e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18389161 estimated absolute RMS force accuracy = 1.7245948e-05 estimated relative force accuracy = 1.1976648e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0013781422 -13.013623 2590312.5 2590312.6 2590312.7 0.011091918 0.0020276867 -0.05631647 -13.013623 2590312.5 2590312.6 2590312.7 0.011091918 0.0020276867 -0.05631647 Loop time of 5.61e-07 on 1 procs for 0 steps with 20 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 2997.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.78237e-07 -9.7799195e-07 -9.7799195e-07) to (5.3203106 5.3189778 5.3189778) with tilt (-1.9005144e-15 6.328775e-15 6.6837516e-15) triclinic box = (-9.78237e-07 -9.78237e-07 -9.7799195e-07) to (5.3203106 5.3203106 5.3189778) with tilt (-1.9005144e-15 6.328775e-15 6.6837516e-15) triclinic box = (-9.78237e-07 -9.78237e-07 -9.78237e-07) to (5.3203106 5.3203106 5.3203106) with tilt (-1.9005144e-15 6.328775e-15 6.6837516e-15) triclinic box = (-9.78237e-07 -9.78237e-07 -9.78237e-07) to (5.3203106 5.3203106 5.3203106) with tilt (-1.9009906e-15 6.328775e-15 6.6837516e-15) triclinic box = (-9.78237e-07 -9.78237e-07 -9.78237e-07) to (5.3203106 5.3203106 5.3203106) with tilt (-1.9009906e-15 6.3303608e-15 6.6837516e-15) triclinic box = (-9.78237e-07 -9.78237e-07 -9.78237e-07) to (5.3203106 5.3203106 5.3203106) with tilt (-1.9009906e-15 6.3303608e-15 6.6854263e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18388906 estimated absolute RMS force accuracy = 1.7243986e-05 estimated relative force accuracy = 1.1975285e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0013905727 -13.012074 2585523.6 2585523.6 2585523.6 -0.0044497127 0.073281287 0.023013606 -13.012074 2585523.6 2585523.6 2585523.6 -0.0044497127 0.073281287 0.023013606 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 2997.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7848205e-07 -9.78237e-07 -9.78237e-07) to (5.3216433 5.3203106 5.3203106) with tilt (-1.9009906e-15 6.3303608e-15 6.6854263e-15) triclinic box = (-9.7848205e-07 -9.7848205e-07 -9.78237e-07) to (5.3216433 5.3216433 5.3203106) with tilt (-1.9009906e-15 6.3303608e-15 6.6854263e-15) triclinic box = (-9.7848205e-07 -9.7848205e-07 -9.7848205e-07) to (5.3216433 5.3216433 5.3216433) with tilt (-1.9009906e-15 6.3303608e-15 6.6854263e-15) triclinic box = (-9.7848205e-07 -9.7848205e-07 -9.7848205e-07) to (5.3216433 5.3216433 5.3216433) with tilt (-1.9014668e-15 6.3303608e-15 6.6854263e-15) triclinic box = (-9.7848205e-07 -9.7848205e-07 -9.7848205e-07) to (5.3216433 5.3216433 5.3216433) with tilt (-1.9014668e-15 6.3319465e-15 6.6854263e-15) triclinic box = (-9.7848205e-07 -9.7848205e-07 -9.7848205e-07) to (5.3216433 5.3216433 5.3216433) with tilt (-1.9014668e-15 6.3319465e-15 6.687101e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18388651 estimated absolute RMS force accuracy = 1.7242026e-05 estimated relative force accuracy = 1.1973924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014026232 -13.010527 2580742.5 2580742.5 2580742.5 -0.0054490833 -0.0243164 -0.0039162071 -13.010527 2580742.5 2580742.5 2580742.5 -0.0054490833 -0.0243164 -0.0039162071 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 2997.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.787271e-07 -9.7848205e-07 -9.7848205e-07) to (5.322976 5.3216433 5.3216433) with tilt (-1.9014668e-15 6.3319465e-15 6.687101e-15) triclinic box = (-9.787271e-07 -9.787271e-07 -9.7848205e-07) to (5.322976 5.322976 5.3216433) with tilt (-1.9014668e-15 6.3319465e-15 6.687101e-15) triclinic box = (-9.787271e-07 -9.787271e-07 -9.787271e-07) to (5.322976 5.322976 5.322976) with tilt (-1.9014668e-15 6.3319465e-15 6.687101e-15) triclinic box = (-9.787271e-07 -9.787271e-07 -9.787271e-07) to (5.322976 5.322976 5.322976) with tilt (-1.901943e-15 6.3319465e-15 6.687101e-15) triclinic box = (-9.787271e-07 -9.787271e-07 -9.787271e-07) to (5.322976 5.322976 5.322976) with tilt (-1.901943e-15 6.3335323e-15 6.687101e-15) triclinic box = (-9.787271e-07 -9.787271e-07 -9.787271e-07) to (5.322976 5.322976 5.322976) with tilt (-1.901943e-15 6.3335323e-15 6.6887757e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18388395 estimated absolute RMS force accuracy = 1.7240067e-05 estimated relative force accuracy = 1.1972564e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014118822 -13.008979 2575973.7 2575973.7 2575973.6 0.019981482 0.022794193 -0.0022951399 -13.008979 2575973.7 2575973.7 2575973.6 0.019981482 0.022794193 -0.0022951399 Loop time of 5e-07 on 1 procs for 0 steps with 20 atoms 200.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59856 ave 59856 max 59856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59856 Ave neighs/atom = 2992.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7897215e-07 -9.787271e-07 -9.787271e-07) to (5.3243088 5.322976 5.322976) with tilt (-1.901943e-15 6.3335323e-15 6.6887757e-15) triclinic box = (-9.7897215e-07 -9.7897215e-07 -9.787271e-07) to (5.3243088 5.3243088 5.322976) with tilt (-1.901943e-15 6.3335323e-15 6.6887757e-15) triclinic box = (-9.7897215e-07 -9.7897215e-07 -9.7897215e-07) to (5.3243088 5.3243088 5.3243088) with tilt (-1.901943e-15 6.3335323e-15 6.6887757e-15) triclinic box = (-9.7897215e-07 -9.7897215e-07 -9.7897215e-07) to (5.3243088 5.3243088 5.3243088) with tilt (-1.9024192e-15 6.3335323e-15 6.6887757e-15) triclinic box = (-9.7897215e-07 -9.7897215e-07 -9.7897215e-07) to (5.3243088 5.3243088 5.3243088) with tilt (-1.9024192e-15 6.3351181e-15 6.6887757e-15) triclinic box = (-9.7897215e-07 -9.7897215e-07 -9.7897215e-07) to (5.3243088 5.3243088 5.3243088) with tilt (-1.9024192e-15 6.3351181e-15 6.6904504e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838814 estimated absolute RMS force accuracy = 1.723811e-05 estimated relative force accuracy = 1.1971205e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014209904 -13.007407 2571219 2571219 2571219.1 0.019848689 -0.0080619679 0.00084903594 -13.007407 2571219 2571219 2571219.1 0.019848689 -0.0080619679 0.00084903594 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 2988 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.792172e-07 -9.7897215e-07 -9.7897215e-07) to (5.3256415 5.3243088 5.3243088) with tilt (-1.9024192e-15 6.3351181e-15 6.6904504e-15) triclinic box = (-9.792172e-07 -9.792172e-07 -9.7897215e-07) to (5.3256415 5.3256415 5.3243088) with tilt (-1.9024192e-15 6.3351181e-15 6.6904504e-15) triclinic box = (-9.792172e-07 -9.792172e-07 -9.792172e-07) to (5.3256415 5.3256415 5.3256415) with tilt (-1.9024192e-15 6.3351181e-15 6.6904504e-15) triclinic box = (-9.792172e-07 -9.792172e-07 -9.792172e-07) to (5.3256415 5.3256415 5.3256415) with tilt (-1.9028954e-15 6.3351181e-15 6.6904504e-15) triclinic box = (-9.792172e-07 -9.792172e-07 -9.792172e-07) to (5.3256415 5.3256415 5.3256415) with tilt (-1.9028954e-15 6.3367038e-15 6.6904504e-15) triclinic box = (-9.792172e-07 -9.792172e-07 -9.792172e-07) to (5.3256415 5.3256415 5.3256415) with tilt (-1.9028954e-15 6.3367038e-15 6.6921251e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18387885 estimated absolute RMS force accuracy = 1.7236155e-05 estimated relative force accuracy = 1.1969847e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.001436349 -13.00586 2566467.4 2566467.4 2566467.4 0.020620102 0.033327683 -0.0050477363 -13.00586 2566467.4 2566467.4 2566467.4 0.020620102 0.033327683 -0.0050477363 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59760 Ave neighs/atom = 2988 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7946225e-07 -9.792172e-07 -9.792172e-07) to (5.3269743 5.3256415 5.3256415) with tilt (-1.9028954e-15 6.3367038e-15 6.6921251e-15) triclinic box = (-9.7946225e-07 -9.7946225e-07 -9.792172e-07) to (5.3269743 5.3269743 5.3256415) with tilt (-1.9028954e-15 6.3367038e-15 6.6921251e-15) triclinic box = (-9.7946225e-07 -9.7946225e-07 -9.7946225e-07) to (5.3269743 5.3269743 5.3269743) with tilt (-1.9028954e-15 6.3367038e-15 6.6921251e-15) triclinic box = (-9.7946225e-07 -9.7946225e-07 -9.7946225e-07) to (5.3269743 5.3269743 5.3269743) with tilt (-1.9033716e-15 6.3367038e-15 6.6921251e-15) triclinic box = (-9.7946225e-07 -9.7946225e-07 -9.7946225e-07) to (5.3269743 5.3269743 5.3269743) with tilt (-1.9033716e-15 6.3382896e-15 6.6921251e-15) triclinic box = (-9.7946225e-07 -9.7946225e-07 -9.7946225e-07) to (5.3269743 5.3269743 5.3269743) with tilt (-1.9033716e-15 6.3382896e-15 6.6937998e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838763 estimated absolute RMS force accuracy = 1.7234202e-05 estimated relative force accuracy = 1.1968491e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014427923 -13.004313 2561725.3 2561725.3 2561725.3 0.02239043 0.02024762 0.029175478 -13.004313 2561725.3 2561725.3 2561725.3 0.02239043 0.02024762 0.029175478 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.797073e-07 -9.7946225e-07 -9.7946225e-07) to (5.328307 5.3269743 5.3269743) with tilt (-1.9033716e-15 6.3382896e-15 6.6937998e-15) triclinic box = (-9.797073e-07 -9.797073e-07 -9.7946225e-07) to (5.328307 5.328307 5.3269743) with tilt (-1.9033716e-15 6.3382896e-15 6.6937998e-15) triclinic box = (-9.797073e-07 -9.797073e-07 -9.797073e-07) to (5.328307 5.328307 5.328307) with tilt (-1.9033716e-15 6.3382896e-15 6.6937998e-15) triclinic box = (-9.797073e-07 -9.797073e-07 -9.797073e-07) to (5.328307 5.328307 5.328307) with tilt (-1.9038478e-15 6.3382896e-15 6.6937998e-15) triclinic box = (-9.797073e-07 -9.797073e-07 -9.797073e-07) to (5.328307 5.328307 5.328307) with tilt (-1.9038478e-15 6.3398754e-15 6.6937998e-15) triclinic box = (-9.797073e-07 -9.797073e-07 -9.797073e-07) to (5.328307 5.328307 5.328307) with tilt (-1.9038478e-15 6.3398754e-15 6.6954745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18387375 estimated absolute RMS force accuracy = 1.723225e-05 estimated relative force accuracy = 1.1967135e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014542294 -13.002738 2556996.9 2556996.9 2556996.9 0.032343882 0.024791124 -0.0034974006 -13.002738 2556996.9 2556996.9 2556996.9 0.032343882 0.024791124 -0.0034974006 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.7995235e-07 -9.797073e-07 -9.797073e-07) to (5.3296398 5.328307 5.328307) with tilt (-1.9038478e-15 6.3398754e-15 6.6954745e-15) triclinic box = (-9.7995235e-07 -9.7995235e-07 -9.797073e-07) to (5.3296398 5.3296398 5.328307) with tilt (-1.9038478e-15 6.3398754e-15 6.6954745e-15) triclinic box = (-9.7995235e-07 -9.7995235e-07 -9.7995235e-07) to (5.3296398 5.3296398 5.3296398) with tilt (-1.9038478e-15 6.3398754e-15 6.6954745e-15) triclinic box = (-9.7995235e-07 -9.7995235e-07 -9.7995235e-07) to (5.3296398 5.3296398 5.3296398) with tilt (-1.904324e-15 6.3398754e-15 6.6954745e-15) triclinic box = (-9.7995235e-07 -9.7995235e-07 -9.7995235e-07) to (5.3296398 5.3296398 5.3296398) with tilt (-1.904324e-15 6.3414611e-15 6.6954745e-15) triclinic box = (-9.7995235e-07 -9.7995235e-07 -9.7995235e-07) to (5.3296398 5.3296398 5.3296398) with tilt (-1.904324e-15 6.3414611e-15 6.6971492e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838712 estimated absolute RMS force accuracy = 1.72303e-05 estimated relative force accuracy = 1.1965781e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014686718 -13.001176 2552275.5 2552275.5 2552275.5 0.045612867 -0.0023587172 0.043951636 -13.001176 2552275.5 2552275.5 2552275.5 0.045612867 -0.0023587172 0.043951636 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.801974e-07 -9.7995235e-07 -9.7995235e-07) to (5.3309725 5.3296398 5.3296398) with tilt (-1.904324e-15 6.3414611e-15 6.6971492e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.7995235e-07) to (5.3309725 5.3309725 5.3296398) with tilt (-1.904324e-15 6.3414611e-15 6.6971492e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.904324e-15 6.3414611e-15 6.6971492e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3414611e-15 6.6971492e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6971492e-15) triclinic box = (-9.801974e-07 -9.801974e-07 -9.801974e-07) to (5.3309725 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18386865 estimated absolute RMS force accuracy = 1.7228352e-05 estimated relative force accuracy = 1.1964428e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014779432 -12.999629 2547559.8 2547559.8 2547559.8 0.040130872 0.010070808 0.05666769 -12.999629 2547559.8 2547559.8 2547559.8 0.040130872 0.010070808 0.05666769 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8044244e-07 -9.801974e-07 -9.801974e-07) to (5.3323052 5.3309725 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.8044244e-07 -9.8044244e-07 -9.801974e-07) to (5.3323052 5.3323052 5.3309725) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.8044244e-07 -9.8044244e-07 -9.8044245e-07) to (5.3323052 5.3323052 5.3323052) with tilt (-1.9048002e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.8044244e-07 -9.8044244e-07 -9.8044245e-07) to (5.3323052 5.3323052 5.3323052) with tilt (-1.9052764e-15 6.3430469e-15 6.6988239e-15) triclinic box = (-9.8044244e-07 -9.8044244e-07 -9.8044245e-07) to (5.3323052 5.3323052 5.3323052) with tilt (-1.9052764e-15 6.3446326e-15 6.6988239e-15) triclinic box = (-9.8044244e-07 -9.8044244e-07 -9.8044245e-07) to (5.3323052 5.3323052 5.3323052) with tilt (-1.9052764e-15 6.3446326e-15 6.7004986e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838661 estimated absolute RMS force accuracy = 1.7226405e-05 estimated relative force accuracy = 1.1963076e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0014902137 -12.998054 2542858.4 2542858.4 2542858.4 -0.038050092 0.00018910083 -0.028045785 -12.998054 2542858.4 2542858.4 2542858.4 -0.038050092 0.00018910083 -0.028045785 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 2976 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8068749e-07 -9.8044244e-07 -9.8044245e-07) to (5.333638 5.3323052 5.3323052) with tilt (-1.9052764e-15 6.3446326e-15 6.7004986e-15) triclinic box = (-9.8068749e-07 -9.8068749e-07 -9.8044245e-07) to (5.333638 5.333638 5.3323052) with tilt (-1.9052764e-15 6.3446326e-15 6.7004986e-15) triclinic box = (-9.8068749e-07 -9.8068749e-07 -9.806875e-07) to (5.333638 5.333638 5.333638) with tilt (-1.9052764e-15 6.3446326e-15 6.7004986e-15) triclinic box = (-9.8068749e-07 -9.8068749e-07 -9.806875e-07) to (5.333638 5.333638 5.333638) with tilt (-1.9057526e-15 6.3446326e-15 6.7004986e-15) triclinic box = (-9.8068749e-07 -9.8068749e-07 -9.806875e-07) to (5.333638 5.333638 5.333638) with tilt (-1.9057526e-15 6.3462184e-15 6.7004986e-15) triclinic box = (-9.8068749e-07 -9.8068749e-07 -9.806875e-07) to (5.333638 5.333638 5.333638) with tilt (-1.9057526e-15 6.3462184e-15 6.7021734e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18386355 estimated absolute RMS force accuracy = 1.722446e-05 estimated relative force accuracy = 1.1961726e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015023512 -12.996472 2538168.3 2538168.3 2538168.3 0.014025614 0.0078865314 0.013381796 -12.996472 2538168.3 2538168.3 2538168.3 0.014025614 0.0078865314 0.013381796 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 2976 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8093254e-07 -9.8068749e-07 -9.806875e-07) to (5.3349707 5.333638 5.333638) with tilt (-1.9057526e-15 6.3462184e-15 6.7021734e-15) triclinic box = (-9.8093254e-07 -9.8093254e-07 -9.806875e-07) to (5.3349707 5.3349707 5.333638) with tilt (-1.9057526e-15 6.3462184e-15 6.7021734e-15) triclinic box = (-9.8093254e-07 -9.8093254e-07 -9.8093254e-07) to (5.3349707 5.3349707 5.3349707) with tilt (-1.9057526e-15 6.3462184e-15 6.7021734e-15) triclinic box = (-9.8093254e-07 -9.8093254e-07 -9.8093254e-07) to (5.3349707 5.3349707 5.3349707) with tilt (-1.9062288e-15 6.3462184e-15 6.7021734e-15) triclinic box = (-9.8093254e-07 -9.8093254e-07 -9.8093254e-07) to (5.3349707 5.3349707 5.3349707) with tilt (-1.9062288e-15 6.3478042e-15 6.7021734e-15) triclinic box = (-9.8093254e-07 -9.8093254e-07 -9.8093254e-07) to (5.3349707 5.3349707 5.3349707) with tilt (-1.9062288e-15 6.3478042e-15 6.7038481e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183861 estimated absolute RMS force accuracy = 1.7222517e-05 estimated relative force accuracy = 1.1960376e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015103989 -12.994904 2533484.7 2533484.8 2533484.8 0.019351034 0.016529883 0.058780974 -12.994904 2533484.7 2533484.8 2533484.8 0.019351034 0.016529883 0.058780974 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 2968.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8117759e-07 -9.8093254e-07 -9.8093254e-07) to (5.3363035 5.3349707 5.3349707) with tilt (-1.9062288e-15 6.3478042e-15 6.7038481e-15) triclinic box = (-9.8117759e-07 -9.8117759e-07 -9.8093254e-07) to (5.3363035 5.3363035 5.3349707) with tilt (-1.9062288e-15 6.3478042e-15 6.7038481e-15) triclinic box = (-9.8117759e-07 -9.8117759e-07 -9.8117759e-07) to (5.3363035 5.3363035 5.3363035) with tilt (-1.9062288e-15 6.3478042e-15 6.7038481e-15) triclinic box = (-9.8117759e-07 -9.8117759e-07 -9.8117759e-07) to (5.3363035 5.3363035 5.3363035) with tilt (-1.906705e-15 6.3478042e-15 6.7038481e-15) triclinic box = (-9.8117759e-07 -9.8117759e-07 -9.8117759e-07) to (5.3363035 5.3363035 5.3363035) with tilt (-1.906705e-15 6.3493899e-15 6.7038481e-15) triclinic box = (-9.8117759e-07 -9.8117759e-07 -9.8117759e-07) to (5.3363035 5.3363035 5.3363035) with tilt (-1.906705e-15 6.3493899e-15 6.7055228e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385845 estimated absolute RMS force accuracy = 1.7220576e-05 estimated relative force accuracy = 1.1959028e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.001522627 -12.993354 2528806.6 2528806.6 2528806.7 0.016977004 0.049573399 0.0042771756 -12.993354 2528806.6 2528806.6 2528806.7 0.016977004 0.049573399 0.0042771756 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58512 ave 58512 max 58512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58512 Ave neighs/atom = 2925.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8142264e-07 -9.8117759e-07 -9.8117759e-07) to (5.3376362 5.3363035 5.3363035) with tilt (-1.906705e-15 6.3493899e-15 6.7055228e-15) triclinic box = (-9.8142264e-07 -9.8142264e-07 -9.8117759e-07) to (5.3376362 5.3376362 5.3363035) with tilt (-1.906705e-15 6.3493899e-15 6.7055228e-15) triclinic box = (-9.8142264e-07 -9.8142264e-07 -9.8142264e-07) to (5.3376362 5.3376362 5.3376362) with tilt (-1.906705e-15 6.3493899e-15 6.7055228e-15) triclinic box = (-9.8142264e-07 -9.8142264e-07 -9.8142264e-07) to (5.3376362 5.3376362 5.3376362) with tilt (-1.9071812e-15 6.3493899e-15 6.7055228e-15) triclinic box = (-9.8142264e-07 -9.8142264e-07 -9.8142264e-07) to (5.3376362 5.3376362 5.3376362) with tilt (-1.9071812e-15 6.3509757e-15 6.7055228e-15) triclinic box = (-9.8142264e-07 -9.8142264e-07 -9.8142264e-07) to (5.3376362 5.3376362 5.3376362) with tilt (-1.9071812e-15 6.3509757e-15 6.7071975e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385591 estimated absolute RMS force accuracy = 1.7218636e-05 estimated relative force accuracy = 1.1957681e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015373734 -12.991754 2524145.6 2524145.6 2524145.6 -0.03258229 0.0062603207 0.043664089 -12.991754 2524145.6 2524145.6 2524145.6 -0.03258229 0.0062603207 0.043664089 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58512 ave 58512 max 58512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58512 Ave neighs/atom = 2925.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8166769e-07 -9.8142264e-07 -9.8142264e-07) to (5.338969 5.3376362 5.3376362) with tilt (-1.9071812e-15 6.3509757e-15 6.7071975e-15) triclinic box = (-9.8166769e-07 -9.8166769e-07 -9.8142264e-07) to (5.338969 5.338969 5.3376362) with tilt (-1.9071812e-15 6.3509757e-15 6.7071975e-15) triclinic box = (-9.8166769e-07 -9.8166769e-07 -9.8166769e-07) to (5.338969 5.338969 5.338969) with tilt (-1.9071812e-15 6.3509757e-15 6.7071975e-15) triclinic box = (-9.8166769e-07 -9.8166769e-07 -9.8166769e-07) to (5.338969 5.338969 5.338969) with tilt (-1.9076574e-15 6.3509757e-15 6.7071975e-15) triclinic box = (-9.8166769e-07 -9.8166769e-07 -9.8166769e-07) to (5.338969 5.338969 5.338969) with tilt (-1.9076574e-15 6.3525615e-15 6.7071975e-15) triclinic box = (-9.8166769e-07 -9.8166769e-07 -9.8166769e-07) to (5.338969 5.338969 5.338969) with tilt (-1.9076574e-15 6.3525615e-15 6.7088722e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385336 estimated absolute RMS force accuracy = 1.7216698e-05 estimated relative force accuracy = 1.1956335e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.001540678 -12.990181 2519493.4 2519493.3 2519493.4 0.011980038 0.005226589 0.052646835 -12.990181 2519493.4 2519493.3 2519493.4 0.011980038 0.005226589 0.052646835 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58464 ave 58464 max 58464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58464 Ave neighs/atom = 2923.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8191274e-07 -9.8166769e-07 -9.8166769e-07) to (5.3403017 5.338969 5.338969) with tilt (-1.9076574e-15 6.3525615e-15 6.7088722e-15) triclinic box = (-9.8191274e-07 -9.8191274e-07 -9.8166769e-07) to (5.3403017 5.3403017 5.338969) with tilt (-1.9076574e-15 6.3525615e-15 6.7088722e-15) triclinic box = (-9.8191274e-07 -9.8191274e-07 -9.8191274e-07) to (5.3403017 5.3403017 5.3403017) with tilt (-1.9076574e-15 6.3525615e-15 6.7088722e-15) triclinic box = (-9.8191274e-07 -9.8191274e-07 -9.8191274e-07) to (5.3403017 5.3403017 5.3403017) with tilt (-1.9081336e-15 6.3525615e-15 6.7088722e-15) triclinic box = (-9.8191274e-07 -9.8191274e-07 -9.8191274e-07) to (5.3403017 5.3403017 5.3403017) with tilt (-1.9081336e-15 6.3541472e-15 6.7088722e-15) triclinic box = (-9.8191274e-07 -9.8191274e-07 -9.8191274e-07) to (5.3403017 5.3403017 5.3403017) with tilt (-1.9081336e-15 6.3541472e-15 6.7105469e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385081 estimated absolute RMS force accuracy = 1.7214762e-05 estimated relative force accuracy = 1.1954991e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015588517 -12.988623 2514842.7 2514842.7 2514842.6 0.00013498865 0.0038133504 0.02394703 -12.988623 2514842.7 2514842.7 2514842.6 0.00013498865 0.0038133504 0.02394703 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58464 ave 58464 max 58464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58464 Ave neighs/atom = 2923.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8215779e-07 -9.8191274e-07 -9.8191274e-07) to (5.3416344 5.3403017 5.3403017) with tilt (-1.9081336e-15 6.3541472e-15 6.7105469e-15) triclinic box = (-9.8215779e-07 -9.8215779e-07 -9.8191274e-07) to (5.3416344 5.3416344 5.3403017) with tilt (-1.9081336e-15 6.3541472e-15 6.7105469e-15) triclinic box = (-9.8215779e-07 -9.8215779e-07 -9.8215779e-07) to (5.3416344 5.3416344 5.3416344) with tilt (-1.9081336e-15 6.3541472e-15 6.7105469e-15) triclinic box = (-9.8215779e-07 -9.8215779e-07 -9.8215779e-07) to (5.3416344 5.3416344 5.3416344) with tilt (-1.9086098e-15 6.3541472e-15 6.7105469e-15) triclinic box = (-9.8215779e-07 -9.8215779e-07 -9.8215779e-07) to (5.3416344 5.3416344 5.3416344) with tilt (-1.9086098e-15 6.355733e-15 6.7105469e-15) triclinic box = (-9.8215779e-07 -9.8215779e-07 -9.8215779e-07) to (5.3416344 5.3416344 5.3416344) with tilt (-1.9086098e-15 6.355733e-15 6.7122216e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384827 estimated absolute RMS force accuracy = 1.7212828e-05 estimated relative force accuracy = 1.1953647e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015737007 -12.98704 2510204.6 2510204.5 2510204.5 -0.0011476301 -0.019014058 -0.0055324695 -12.98704 2510204.6 2510204.5 2510204.5 -0.0011476301 -0.019014058 -0.0055324695 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58368 ave 58368 max 58368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58368 Ave neighs/atom = 2918.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8240284e-07 -9.8215779e-07 -9.8215779e-07) to (5.3429672 5.3416344 5.3416344) with tilt (-1.9086098e-15 6.355733e-15 6.7122216e-15) triclinic box = (-9.8240284e-07 -9.8240284e-07 -9.8215779e-07) to (5.3429672 5.3429672 5.3416344) with tilt (-1.9086098e-15 6.355733e-15 6.7122216e-15) triclinic box = (-9.8240284e-07 -9.8240284e-07 -9.8240284e-07) to (5.3429672 5.3429672 5.3429672) with tilt (-1.9086098e-15 6.355733e-15 6.7122216e-15) triclinic box = (-9.8240284e-07 -9.8240284e-07 -9.8240284e-07) to (5.3429672 5.3429672 5.3429672) with tilt (-1.909086e-15 6.355733e-15 6.7122216e-15) triclinic box = (-9.8240284e-07 -9.8240284e-07 -9.8240284e-07) to (5.3429672 5.3429672 5.3429672) with tilt (-1.909086e-15 6.3573187e-15 6.7122216e-15) triclinic box = (-9.8240284e-07 -9.8240284e-07 -9.8240284e-07) to (5.3429672 5.3429672 5.3429672) with tilt (-1.909086e-15 6.3573187e-15 6.7138963e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384573 estimated absolute RMS force accuracy = 1.7210895e-05 estimated relative force accuracy = 1.1952305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015796992 -12.985444 2505579.3 2505579.3 2505579.3 0.012604756 0.00030700906 0.0079782517 -12.985444 2505579.3 2505579.3 2505579.3 0.012604756 0.00030700906 0.0079782517 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8264789e-07 -9.8240284e-07 -9.8240284e-07) to (5.3442999 5.3429672 5.3429672) with tilt (-1.909086e-15 6.3573187e-15 6.7138963e-15) triclinic box = (-9.8264789e-07 -9.8264789e-07 -9.8240284e-07) to (5.3442999 5.3442999 5.3429672) with tilt (-1.909086e-15 6.3573187e-15 6.7138963e-15) triclinic box = (-9.8264789e-07 -9.8264789e-07 -9.8264789e-07) to (5.3442999 5.3442999 5.3442999) with tilt (-1.909086e-15 6.3573187e-15 6.7138963e-15) triclinic box = (-9.8264789e-07 -9.8264789e-07 -9.8264789e-07) to (5.3442999 5.3442999 5.3442999) with tilt (-1.9095622e-15 6.3573187e-15 6.7138963e-15) triclinic box = (-9.8264789e-07 -9.8264789e-07 -9.8264789e-07) to (5.3442999 5.3442999 5.3442999) with tilt (-1.9095622e-15 6.3589045e-15 6.7138963e-15) triclinic box = (-9.8264789e-07 -9.8264789e-07 -9.8264789e-07) to (5.3442999 5.3442999 5.3442999) with tilt (-1.9095622e-15 6.3589045e-15 6.715571e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384318 estimated absolute RMS force accuracy = 1.7208964e-05 estimated relative force accuracy = 1.1950964e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0015916426 -12.98388 2500958.9 2500958.9 2500958.9 0.0072147284 0.011577036 0.0010432528 -12.98388 2500958.9 2500958.9 2500958.9 0.0072147284 0.011577036 0.0010432528 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8289294e-07 -9.8264789e-07 -9.8264789e-07) to (5.3456327 5.3442999 5.3442999) with tilt (-1.9095622e-15 6.3589045e-15 6.715571e-15) triclinic box = (-9.8289294e-07 -9.8289294e-07 -9.8264789e-07) to (5.3456327 5.3456327 5.3442999) with tilt (-1.9095622e-15 6.3589045e-15 6.715571e-15) triclinic box = (-9.8289294e-07 -9.8289294e-07 -9.8289294e-07) to (5.3456327 5.3456327 5.3456327) with tilt (-1.9095622e-15 6.3589045e-15 6.715571e-15) triclinic box = (-9.8289294e-07 -9.8289294e-07 -9.8289294e-07) to (5.3456327 5.3456327 5.3456327) with tilt (-1.9100384e-15 6.3589045e-15 6.715571e-15) triclinic box = (-9.8289294e-07 -9.8289294e-07 -9.8289294e-07) to (5.3456327 5.3456327 5.3456327) with tilt (-1.9100384e-15 6.3604903e-15 6.715571e-15) triclinic box = (-9.8289294e-07 -9.8289294e-07 -9.8289294e-07) to (5.3456327 5.3456327 5.3456327) with tilt (-1.9100384e-15 6.3604903e-15 6.7172457e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384064 estimated absolute RMS force accuracy = 1.7207035e-05 estimated relative force accuracy = 1.1949624e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016045246 -12.982297 2496334.5 2496334.5 2496334.5 0.016440461 -0.021681676 0.021100748 -12.982297 2496334.5 2496334.5 2496334.5 0.016440461 -0.021681676 0.021100748 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8313799e-07 -9.8289294e-07 -9.8289294e-07) to (5.3469654 5.3456327 5.3456327) with tilt (-1.9100384e-15 6.3604903e-15 6.7172457e-15) triclinic box = (-9.8313799e-07 -9.8313799e-07 -9.8289294e-07) to (5.3469654 5.3469654 5.3456327) with tilt (-1.9100384e-15 6.3604903e-15 6.7172457e-15) triclinic box = (-9.8313799e-07 -9.8313799e-07 -9.8313799e-07) to (5.3469654 5.3469654 5.3469654) with tilt (-1.9100384e-15 6.3604903e-15 6.7172457e-15) triclinic box = (-9.8313799e-07 -9.8313799e-07 -9.8313799e-07) to (5.3469654 5.3469654 5.3469654) with tilt (-1.9105146e-15 6.3604903e-15 6.7172457e-15) triclinic box = (-9.8313799e-07 -9.8313799e-07 -9.8313799e-07) to (5.3469654 5.3469654 5.3469654) with tilt (-1.9105146e-15 6.362076e-15 6.7172457e-15) triclinic box = (-9.8313799e-07 -9.8313799e-07 -9.8313799e-07) to (5.3469654 5.3469654 5.3469654) with tilt (-1.9105146e-15 6.362076e-15 6.7189204e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838381 estimated absolute RMS force accuracy = 1.7205107e-05 estimated relative force accuracy = 1.1948286e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016135081 -12.980708 2491735.9 2491735.9 2491735.9 0.010497855 0.0016770312 0.024848118 -12.980708 2491735.9 2491735.9 2491735.9 0.010497855 0.0016770312 0.024848118 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8338304e-07 -9.8313799e-07 -9.8313799e-07) to (5.3482982 5.3469654 5.3469654) with tilt (-1.9105146e-15 6.362076e-15 6.7189204e-15) triclinic box = (-9.8338304e-07 -9.8338304e-07 -9.8313799e-07) to (5.3482982 5.3482982 5.3469654) with tilt (-1.9105146e-15 6.362076e-15 6.7189204e-15) triclinic box = (-9.8338304e-07 -9.8338304e-07 -9.8338304e-07) to (5.3482982 5.3482982 5.3482982) with tilt (-1.9105146e-15 6.362076e-15 6.7189204e-15) triclinic box = (-9.8338304e-07 -9.8338304e-07 -9.8338304e-07) to (5.3482982 5.3482982 5.3482982) with tilt (-1.9109908e-15 6.362076e-15 6.7189204e-15) triclinic box = (-9.8338304e-07 -9.8338304e-07 -9.8338304e-07) to (5.3482982 5.3482982 5.3482982) with tilt (-1.9109908e-15 6.3636618e-15 6.7189204e-15) triclinic box = (-9.8338304e-07 -9.8338304e-07 -9.8338304e-07) to (5.3482982 5.3482982 5.3482982) with tilt (-1.9109908e-15 6.3636618e-15 6.7205951e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383555 estimated absolute RMS force accuracy = 1.7203181e-05 estimated relative force accuracy = 1.1946948e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016204454 -12.979117 2487146.9 2487146.8 2487146.8 -0.033033517 -0.024476237 -0.0272503 -12.979117 2487146.9 2487146.8 2487146.8 -0.033033517 -0.024476237 -0.0272503 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8362809e-07 -9.8338304e-07 -9.8338304e-07) to (5.3496309 5.3482982 5.3482982) with tilt (-1.9109908e-15 6.3636618e-15 6.7205951e-15) triclinic box = (-9.8362809e-07 -9.8362809e-07 -9.8338304e-07) to (5.3496309 5.3496309 5.3482982) with tilt (-1.9109908e-15 6.3636618e-15 6.7205951e-15) triclinic box = (-9.8362809e-07 -9.8362809e-07 -9.8362809e-07) to (5.3496309 5.3496309 5.3496309) with tilt (-1.9109908e-15 6.3636618e-15 6.7205951e-15) triclinic box = (-9.8362809e-07 -9.8362809e-07 -9.8362809e-07) to (5.3496309 5.3496309 5.3496309) with tilt (-1.911467e-15 6.3636618e-15 6.7205951e-15) triclinic box = (-9.8362809e-07 -9.8362809e-07 -9.8362809e-07) to (5.3496309 5.3496309 5.3496309) with tilt (-1.911467e-15 6.3652475e-15 6.7205951e-15) triclinic box = (-9.8362809e-07 -9.8362809e-07 -9.8362809e-07) to (5.3496309 5.3496309 5.3496309) with tilt (-1.911467e-15 6.3652475e-15 6.7222698e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383301 estimated absolute RMS force accuracy = 1.7201257e-05 estimated relative force accuracy = 1.1945612e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016343331 -12.977539 2482567 2482566.9 2482566.9 -0.013881015 -0.01323566 -0.035987855 -12.977539 2482567 2482566.9 2482566.9 -0.013881015 -0.01323566 -0.035987855 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8387314e-07 -9.8362809e-07 -9.8362809e-07) to (5.3509636 5.3496309 5.3496309) with tilt (-1.911467e-15 6.3652475e-15 6.7222698e-15) triclinic box = (-9.8387314e-07 -9.8387314e-07 -9.8362809e-07) to (5.3509636 5.3509636 5.3496309) with tilt (-1.911467e-15 6.3652475e-15 6.7222698e-15) triclinic box = (-9.8387314e-07 -9.8387314e-07 -9.8387314e-07) to (5.3509636 5.3509636 5.3509636) with tilt (-1.911467e-15 6.3652475e-15 6.7222698e-15) triclinic box = (-9.8387314e-07 -9.8387314e-07 -9.8387314e-07) to (5.3509636 5.3509636 5.3509636) with tilt (-1.9119432e-15 6.3652475e-15 6.7222698e-15) triclinic box = (-9.8387314e-07 -9.8387314e-07 -9.8387314e-07) to (5.3509636 5.3509636 5.3509636) with tilt (-1.9119432e-15 6.3668333e-15 6.7222698e-15) triclinic box = (-9.8387314e-07 -9.8387314e-07 -9.8387314e-07) to (5.3509636 5.3509636 5.3509636) with tilt (-1.9119432e-15 6.3668333e-15 6.7239445e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383047 estimated absolute RMS force accuracy = 1.7199334e-05 estimated relative force accuracy = 1.1944277e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016481677 -12.975937 2477993.2 2477993.3 2477993.2 -0.057852481 -0.011992247 -0.029946003 -12.975937 2477993.2 2477993.3 2477993.2 -0.057852481 -0.011992247 -0.029946003 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57792 ave 57792 max 57792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57792 Ave neighs/atom = 2889.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8411818e-07 -9.8387314e-07 -9.8387314e-07) to (5.3522964 5.3509636 5.3509636) with tilt (-1.9119432e-15 6.3668333e-15 6.7239445e-15) triclinic box = (-9.8411818e-07 -9.8411818e-07 -9.8387314e-07) to (5.3522964 5.3522964 5.3509636) with tilt (-1.9119432e-15 6.3668333e-15 6.7239445e-15) triclinic box = (-9.8411818e-07 -9.8411818e-07 -9.8411819e-07) to (5.3522964 5.3522964 5.3522964) with tilt (-1.9119432e-15 6.3668333e-15 6.7239445e-15) triclinic box = (-9.8411818e-07 -9.8411818e-07 -9.8411819e-07) to (5.3522964 5.3522964 5.3522964) with tilt (-1.9124194e-15 6.3668333e-15 6.7239445e-15) triclinic box = (-9.8411818e-07 -9.8411818e-07 -9.8411819e-07) to (5.3522964 5.3522964 5.3522964) with tilt (-1.9124194e-15 6.3684191e-15 6.7239445e-15) triclinic box = (-9.8411818e-07 -9.8411818e-07 -9.8411819e-07) to (5.3522964 5.3522964 5.3522964) with tilt (-1.9124194e-15 6.3684191e-15 6.7256192e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382793 estimated absolute RMS force accuracy = 1.7197414e-05 estimated relative force accuracy = 1.1942943e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016539888 -12.974343 2473433 2473433 2473432.9 0.011525125 0.040369174 0.0029645135 -12.974343 2473433 2473433 2473432.9 0.011525125 0.040369174 0.0029645135 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57792 ave 57792 max 57792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57792 Ave neighs/atom = 2889.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8436323e-07 -9.8411818e-07 -9.8411819e-07) to (5.3536291 5.3522964 5.3522964) with tilt (-1.9124194e-15 6.3684191e-15 6.7256192e-15) triclinic box = (-9.8436323e-07 -9.8436323e-07 -9.8411819e-07) to (5.3536291 5.3536291 5.3522964) with tilt (-1.9124194e-15 6.3684191e-15 6.7256192e-15) triclinic box = (-9.8436323e-07 -9.8436323e-07 -9.8436324e-07) to (5.3536291 5.3536291 5.3536291) with tilt (-1.9124194e-15 6.3684191e-15 6.7256192e-15) triclinic box = (-9.8436323e-07 -9.8436323e-07 -9.8436324e-07) to (5.3536291 5.3536291 5.3536291) with tilt (-1.9128956e-15 6.3684191e-15 6.7256192e-15) triclinic box = (-9.8436323e-07 -9.8436323e-07 -9.8436324e-07) to (5.3536291 5.3536291 5.3536291) with tilt (-1.9128956e-15 6.3700048e-15 6.7256192e-15) triclinic box = (-9.8436323e-07 -9.8436323e-07 -9.8436324e-07) to (5.3536291 5.3536291 5.3536291) with tilt (-1.9128956e-15 6.3700048e-15 6.7272939e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382539 estimated absolute RMS force accuracy = 1.7195495e-05 estimated relative force accuracy = 1.194161e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016659705 -12.972753 2468876.9 2468877 2468877 -0.0079632084 -0.017540687 -0.028186123 -12.972753 2468876.9 2468877 2468877 -0.0079632084 -0.017540687 -0.028186123 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57792 ave 57792 max 57792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57792 Ave neighs/atom = 2889.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8460828e-07 -9.8436323e-07 -9.8436324e-07) to (5.3549619 5.3536291 5.3536291) with tilt (-1.9128956e-15 6.3700048e-15 6.7272939e-15) triclinic box = (-9.8460828e-07 -9.8460828e-07 -9.8436324e-07) to (5.3549619 5.3549619 5.3536291) with tilt (-1.9128956e-15 6.3700048e-15 6.7272939e-15) triclinic box = (-9.8460828e-07 -9.8460828e-07 -9.8460828e-07) to (5.3549619 5.3549619 5.3549619) with tilt (-1.9128956e-15 6.3700048e-15 6.7272939e-15) triclinic box = (-9.8460828e-07 -9.8460828e-07 -9.8460828e-07) to (5.3549619 5.3549619 5.3549619) with tilt (-1.9133718e-15 6.3700048e-15 6.7272939e-15) triclinic box = (-9.8460828e-07 -9.8460828e-07 -9.8460828e-07) to (5.3549619 5.3549619 5.3549619) with tilt (-1.9133718e-15 6.3715906e-15 6.7272939e-15) triclinic box = (-9.8460828e-07 -9.8460828e-07 -9.8460828e-07) to (5.3549619 5.3549619 5.3549619) with tilt (-1.9133718e-15 6.3715906e-15 6.7289686e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382285 estimated absolute RMS force accuracy = 1.7193577e-05 estimated relative force accuracy = 1.1940278e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016753259 -12.971151 2464332.8 2464332.8 2464332.8 0.0066970523 0.031292902 0.031875497 -12.971151 2464332.8 2464332.8 2464332.8 0.0066970523 0.031292902 0.031875497 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57792 ave 57792 max 57792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57792 Ave neighs/atom = 2889.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8485333e-07 -9.8460828e-07 -9.8460828e-07) to (5.3562946 5.3549619 5.3549619) with tilt (-1.9133718e-15 6.3715906e-15 6.7289686e-15) triclinic box = (-9.8485333e-07 -9.8485333e-07 -9.8460828e-07) to (5.3562946 5.3562946 5.3549619) with tilt (-1.9133718e-15 6.3715906e-15 6.7289686e-15) triclinic box = (-9.8485333e-07 -9.8485333e-07 -9.8485333e-07) to (5.3562946 5.3562946 5.3562946) with tilt (-1.9133718e-15 6.3715906e-15 6.7289686e-15) triclinic box = (-9.8485333e-07 -9.8485333e-07 -9.8485333e-07) to (5.3562946 5.3562946 5.3562946) with tilt (-1.913848e-15 6.3715906e-15 6.7289686e-15) triclinic box = (-9.8485333e-07 -9.8485333e-07 -9.8485333e-07) to (5.3562946 5.3562946 5.3562946) with tilt (-1.913848e-15 6.3731764e-15 6.7289686e-15) triclinic box = (-9.8485333e-07 -9.8485333e-07 -9.8485333e-07) to (5.3562946 5.3562946 5.3562946) with tilt (-1.913848e-15 6.3731764e-15 6.7306434e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382032 estimated absolute RMS force accuracy = 1.7191661e-05 estimated relative force accuracy = 1.1938948e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016838738 -12.969559 2459796.6 2459796.5 2459796.6 0.035528961 -0.04273362 0.025282846 -12.969559 2459796.6 2459796.5 2459796.6 0.035528961 -0.04273362 0.025282846 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.8509838e-07 -9.8485333e-07 -9.8485333e-07) to (5.3576274 5.3562946 5.3562946) with tilt (-1.913848e-15 6.3731764e-15 6.7306434e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8485333e-07) to (5.3576274 5.3576274 5.3562946) with tilt (-1.913848e-15 6.3731764e-15 6.7306434e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.913848e-15 6.3731764e-15 6.7306434e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3731764e-15 6.7306434e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3747621e-15 6.7306434e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3747621e-15 6.7323181e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381778 estimated absolute RMS force accuracy = 1.7189747e-05 estimated relative force accuracy = 1.1937619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 576 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0.0016956679 -12.967956 2455272 2455272 2455271.9 0.020669305 0.008868607 -0.0068726045 -12.967956 2455272 2455272 2455271.9 0.020669305 0.008868607 -0.0068726045 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2455271.9578691530041 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3747621e-15 6.7323181e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3747621e-15 6.7323181e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3747621e-15 6.7323181e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3747621e-15 6.7323181e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3747621e-15 6.7323181e-15) triclinic box = (-9.8509838e-07 -9.8509838e-07 -9.8509838e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.9143242e-15 6.3747621e-15 6.7323181e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381778 estimated absolute RMS force accuracy = 1.7189747e-05 estimated relative force accuracy = 1.1937619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 576 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 576 0 -12.967956 2455272 2455272 2455271.9 0.020669105 0.008868805 -0.0068728016 -12.967956 2455272 2455272 2455271.9 0.020669105 0.008868805 -0.0068728016 579 0 -12.967956 2455271.8 2455271.9 2455271.8 -0.012964087 0.0027546307 -0.0044221598 -12.967956 2455271.8 2455271.9 2455271.8 -0.012964087 0.0027546307 -0.0044221598 Loop time of 0.106145 on 1 procs for 3 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.9679559800752 -12.967956176388 -12.967956176388 Force two-norm initial, final = 408.19495 408.19492 Force max component initial, final = 235.67146 235.67145 Final line search alpha, max atom move = 8.0932527e-13 1.9073486e-10 Iterations, force evaluations = 3 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092863 | 0.092863 | 0.092863 | 0.0 | 87.49 Bond | 1.6204e-05 | 1.6204e-05 | 1.6204e-05 | 0.0 | 0.02 Kspace | 0.00025965 | 0.00025965 | 0.00025965 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054862 | 0.0054862 | 0.0054862 | 0.0 | 5.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.53e-06 | 9.53e-06 | 9.53e-06 | 0.0 | 0.01 Other | | 0.00751 | | | 7.07 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381778 estimated absolute RMS force accuracy = 1.7189747e-05 estimated relative force accuracy = 1.1937619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 579 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 579 0.0016954179 -12.967956 2455271.8 2455271.9 2455271.8 -0.012964182 0.0027547233 -0.0044220739 -12.967956 2455271.8 2455271.9 2455271.8 -0.012964182 0.0027547233 -0.0044220739 580 0.0016589773 -12.967956 2455272 2455271.9 2455271.9 -0.0033081062 -0.02317065 -0.061855658 -12.967956 2455272 2455271.9 2455271.9 -0.0033081062 -0.02317065 -0.061855658 Loop time of 0.00542387 on 1 procs for 1 steps with 20 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.9679561763895 -12.9679561763895 -12.9679556140507 Force two-norm initial, final = 0.0095526024 0.0094799864 Force max component initial, final = 0.0016954179 0.0016589773 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050654 | 0.0050654 | 0.0050654 | 0.0 | 93.39 Bond | 8.51e-07 | 8.51e-07 | 8.51e-07 | 0.0 | 0.02 Kspace | 1.4638e-05 | 1.4638e-05 | 1.4638e-05 | 0.0 | 0.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029948 | 0.00029948 | 0.00029948 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.351e-05 | | | 0.80 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (-9.9237422e-07 -9.9736102e-07 -9.9736102e-07) to (5.3308392 5.3576274 5.3576274) with tilt (-1.7298978e-15 6.4706235e-15 6.644414e-15) triclinic box = (-9.9237422e-07 -9.9237422e-07 -9.9736102e-07) to (5.3308392 5.3308392 5.3576274) with tilt (-1.7298978e-15 6.4706235e-15 6.644414e-15) triclinic box = (-9.9237422e-07 -9.9237422e-07 -9.9237422e-07) to (5.3308392 5.3308392 5.3308392) with tilt (-1.7298978e-15 6.4706235e-15 6.644414e-15) triclinic box = (-9.9237422e-07 -9.9237422e-07 -9.9237422e-07) to (5.3308392 5.3308392 5.3308392) with tilt (-1.7212483e-15 6.4706235e-15 6.644414e-15) triclinic box = (-9.9237422e-07 -9.9237422e-07 -9.9237422e-07) to (5.3308392 5.3308392 5.3308392) with tilt (-1.7212483e-15 6.4382704e-15 6.644414e-15) triclinic box = (-9.9237422e-07 -9.9237422e-07 -9.9237422e-07) to (5.3308392 5.3308392 5.3308392) with tilt (-1.7212483e-15 6.4382704e-15 6.611192e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838689 estimated absolute RMS force accuracy = 1.7228546e-05 estimated relative force accuracy = 1.1964563e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0014401213 -12.999783 2548030.7 2548030.7 2548030.7 0.026119478 -0.045859018 -0.034374404 -12.999783 2548030.7 2548030.7 2548030.7 0.026119478 -0.045859018 -0.034374404 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59712 ave 59712 max 59712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59712 Ave neighs/atom = 2985.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9262356e-07 -9.9237422e-07 -9.9237422e-07) to (5.3321786 5.3308392 5.3308392) with tilt (-1.7212483e-15 6.4382704e-15 6.611192e-15) triclinic box = (-9.9262356e-07 -9.9262356e-07 -9.9237422e-07) to (5.3321786 5.3321786 5.3308392) with tilt (-1.7212483e-15 6.4382704e-15 6.611192e-15) triclinic box = (-9.9262356e-07 -9.9262356e-07 -9.9262356e-07) to (5.3321786 5.3321786 5.3321786) with tilt (-1.7212483e-15 6.4382704e-15 6.611192e-15) triclinic box = (-9.9262356e-07 -9.9262356e-07 -9.9262356e-07) to (5.3321786 5.3321786 5.3321786) with tilt (-1.7216808e-15 6.4382704e-15 6.611192e-15) triclinic box = (-9.9262356e-07 -9.9262356e-07 -9.9262356e-07) to (5.3321786 5.3321786 5.3321786) with tilt (-1.7216808e-15 6.4398881e-15 6.611192e-15) triclinic box = (-9.9262356e-07 -9.9262356e-07 -9.9262356e-07) to (5.3321786 5.3321786 5.3321786) with tilt (-1.7216808e-15 6.4398881e-15 6.6128531e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18386634 estimated absolute RMS force accuracy = 1.722659e-05 estimated relative force accuracy = 1.1963205e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0014524833 -12.998202 2543304.7 2543304.7 2543304.7 0.00079018001 0.035321463 0.0010258971 -12.998202 2543304.7 2543304.7 2543304.7 0.00079018001 0.035321463 0.0010258971 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 2977.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.928729e-07 -9.9262356e-07 -9.9262356e-07) to (5.333518 5.3321786 5.3321786) with tilt (-1.7216808e-15 6.4398881e-15 6.6128531e-15) triclinic box = (-9.928729e-07 -9.928729e-07 -9.9262356e-07) to (5.333518 5.333518 5.3321786) with tilt (-1.7216808e-15 6.4398881e-15 6.6128531e-15) triclinic box = (-9.928729e-07 -9.928729e-07 -9.928729e-07) to (5.333518 5.333518 5.333518) with tilt (-1.7216808e-15 6.4398881e-15 6.6128531e-15) triclinic box = (-9.928729e-07 -9.928729e-07 -9.928729e-07) to (5.333518 5.333518 5.333518) with tilt (-1.7221132e-15 6.4398881e-15 6.6128531e-15) triclinic box = (-9.928729e-07 -9.928729e-07 -9.928729e-07) to (5.333518 5.333518 5.333518) with tilt (-1.7221132e-15 6.4415057e-15 6.6128531e-15) triclinic box = (-9.928729e-07 -9.928729e-07 -9.928729e-07) to (5.333518 5.333518 5.333518) with tilt (-1.7221132e-15 6.4415057e-15 6.6145142e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18386378 estimated absolute RMS force accuracy = 1.7224635e-05 estimated relative force accuracy = 1.1961847e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.001464895 -12.996612 2538590.3 2538590.2 2538590.2 -0.0055662041 0.0021075381 0.017892266 -12.996612 2538590.3 2538590.2 2538590.2 -0.0055662041 0.0021075381 0.017892266 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 2976 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9312224e-07 -9.928729e-07 -9.928729e-07) to (5.3348575 5.333518 5.333518) with tilt (-1.7221132e-15 6.4415057e-15 6.6145142e-15) triclinic box = (-9.9312224e-07 -9.9312224e-07 -9.928729e-07) to (5.3348575 5.3348575 5.333518) with tilt (-1.7221132e-15 6.4415057e-15 6.6145142e-15) triclinic box = (-9.9312224e-07 -9.9312224e-07 -9.9312224e-07) to (5.3348575 5.3348575 5.3348575) with tilt (-1.7221132e-15 6.4415057e-15 6.6145142e-15) triclinic box = (-9.9312224e-07 -9.9312224e-07 -9.9312224e-07) to (5.3348575 5.3348575 5.3348575) with tilt (-1.7225457e-15 6.4415057e-15 6.6145142e-15) triclinic box = (-9.9312224e-07 -9.9312224e-07 -9.9312224e-07) to (5.3348575 5.3348575 5.3348575) with tilt (-1.7225457e-15 6.4431234e-15 6.6145142e-15) triclinic box = (-9.9312224e-07 -9.9312224e-07 -9.9312224e-07) to (5.3348575 5.3348575 5.3348575) with tilt (-1.7225457e-15 6.4431234e-15 6.6161753e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18386122 estimated absolute RMS force accuracy = 1.7222682e-05 estimated relative force accuracy = 1.1960491e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0014730549 -12.995037 2533882.7 2533882.7 2533882.8 0.013690045 -0.0025139826 -0.010977067 -12.995037 2533882.7 2533882.7 2533882.8 0.013690045 -0.0025139826 -0.010977067 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 2968.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9337158e-07 -9.9312224e-07 -9.9312224e-07) to (5.3361969 5.3348575 5.3348575) with tilt (-1.7225457e-15 6.4431234e-15 6.6161753e-15) triclinic box = (-9.9337158e-07 -9.9337158e-07 -9.9312224e-07) to (5.3361969 5.3361969 5.3348575) with tilt (-1.7225457e-15 6.4431234e-15 6.6161753e-15) triclinic box = (-9.9337158e-07 -9.9337158e-07 -9.9337158e-07) to (5.3361969 5.3361969 5.3361969) with tilt (-1.7225457e-15 6.4431234e-15 6.6161753e-15) triclinic box = (-9.9337158e-07 -9.9337158e-07 -9.9337158e-07) to (5.3361969 5.3361969 5.3361969) with tilt (-1.7229782e-15 6.4431234e-15 6.6161753e-15) triclinic box = (-9.9337158e-07 -9.9337158e-07 -9.9337158e-07) to (5.3361969 5.3361969 5.3361969) with tilt (-1.7229782e-15 6.444741e-15 6.6161753e-15) triclinic box = (-9.9337158e-07 -9.9337158e-07 -9.9337158e-07) to (5.3361969 5.3361969 5.3361969) with tilt (-1.7229782e-15 6.444741e-15 6.6178364e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385866 estimated absolute RMS force accuracy = 1.7220731e-05 estimated relative force accuracy = 1.1959136e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0014846963 -12.99348 2529180.2 2529180.2 2529180.2 -0.014260677 0.020062354 0.0078953574 -12.99348 2529180.2 2529180.2 2529180.2 -0.014260677 0.020062354 0.0078953574 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58512 ave 58512 max 58512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58512 Ave neighs/atom = 2925.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9362092e-07 -9.9337158e-07 -9.9337158e-07) to (5.3375363 5.3361969 5.3361969) with tilt (-1.7229782e-15 6.444741e-15 6.6178364e-15) triclinic box = (-9.9362092e-07 -9.9362092e-07 -9.9337158e-07) to (5.3375363 5.3375363 5.3361969) with tilt (-1.7229782e-15 6.444741e-15 6.6178364e-15) triclinic box = (-9.9362092e-07 -9.9362092e-07 -9.9362092e-07) to (5.3375363 5.3375363 5.3375363) with tilt (-1.7229782e-15 6.444741e-15 6.6178364e-15) triclinic box = (-9.9362092e-07 -9.9362092e-07 -9.9362092e-07) to (5.3375363 5.3375363 5.3375363) with tilt (-1.7234107e-15 6.444741e-15 6.6178364e-15) triclinic box = (-9.9362092e-07 -9.9362092e-07 -9.9362092e-07) to (5.3375363 5.3375363 5.3375363) with tilt (-1.7234107e-15 6.4463587e-15 6.6178364e-15) triclinic box = (-9.9362092e-07 -9.9362092e-07 -9.9362092e-07) to (5.3375363 5.3375363 5.3375363) with tilt (-1.7234107e-15 6.4463587e-15 6.6194975e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838561 estimated absolute RMS force accuracy = 1.7218782e-05 estimated relative force accuracy = 1.1957782e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0014997964 -12.991875 2524494.6 2524494.6 2524494.5 0.016948303 0.023131368 0.038387789 -12.991875 2524494.6 2524494.6 2524494.5 0.016948303 0.023131368 0.038387789 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58512 ave 58512 max 58512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58512 Ave neighs/atom = 2925.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9387026e-07 -9.9362092e-07 -9.9362092e-07) to (5.3388757 5.3375363 5.3375363) with tilt (-1.7234107e-15 6.4463587e-15 6.6194975e-15) triclinic box = (-9.9387026e-07 -9.9387026e-07 -9.9362092e-07) to (5.3388757 5.3388757 5.3375363) with tilt (-1.7234107e-15 6.4463587e-15 6.6194975e-15) triclinic box = (-9.9387026e-07 -9.9387026e-07 -9.9387026e-07) to (5.3388757 5.3388757 5.3388757) with tilt (-1.7234107e-15 6.4463587e-15 6.6194975e-15) triclinic box = (-9.9387026e-07 -9.9387026e-07 -9.9387026e-07) to (5.3388757 5.3388757 5.3388757) with tilt (-1.7238431e-15 6.4463587e-15 6.6194975e-15) triclinic box = (-9.9387026e-07 -9.9387026e-07 -9.9387026e-07) to (5.3388757 5.3388757 5.3388757) with tilt (-1.7238431e-15 6.4479764e-15 6.6194975e-15) triclinic box = (-9.9387026e-07 -9.9387026e-07 -9.9387026e-07) to (5.3388757 5.3388757 5.3388757) with tilt (-1.7238431e-15 6.4479764e-15 6.6211586e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385354 estimated absolute RMS force accuracy = 1.7216834e-05 estimated relative force accuracy = 1.195643e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.001504138 -12.990289 2519819.5 2519819.5 2519819.5 -0.017235386 0.0069322496 0.0027672737 -12.990289 2519819.5 2519819.5 2519819.5 -0.017235386 0.0069322496 0.0027672737 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58464 ave 58464 max 58464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58464 Ave neighs/atom = 2923.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.941196e-07 -9.9387026e-07 -9.9387026e-07) to (5.3402151 5.3388757 5.3388757) with tilt (-1.7238431e-15 6.4479764e-15 6.6211586e-15) triclinic box = (-9.941196e-07 -9.941196e-07 -9.9387026e-07) to (5.3402151 5.3402151 5.3388757) with tilt (-1.7238431e-15 6.4479764e-15 6.6211586e-15) triclinic box = (-9.941196e-07 -9.941196e-07 -9.941196e-07) to (5.3402151 5.3402151 5.3402151) with tilt (-1.7238431e-15 6.4479764e-15 6.6211586e-15) triclinic box = (-9.941196e-07 -9.941196e-07 -9.941196e-07) to (5.3402151 5.3402151 5.3402151) with tilt (-1.7242756e-15 6.4479764e-15 6.6211586e-15) triclinic box = (-9.941196e-07 -9.941196e-07 -9.941196e-07) to (5.3402151 5.3402151 5.3402151) with tilt (-1.7242756e-15 6.449594e-15 6.6211586e-15) triclinic box = (-9.941196e-07 -9.941196e-07 -9.941196e-07) to (5.3402151 5.3402151 5.3402151) with tilt (-1.7242756e-15 6.449594e-15 6.6228197e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385098 estimated absolute RMS force accuracy = 1.7214888e-05 estimated relative force accuracy = 1.1955078e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0015200016 -12.988726 2515144.2 2515144.2 2515144.1 -0.011117685 -0.017224997 -0.036830934 -12.988726 2515144.2 2515144.2 2515144.1 -0.011117685 -0.017224997 -0.036830934 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58464 ave 58464 max 58464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58464 Ave neighs/atom = 2923.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9436894e-07 -9.941196e-07 -9.941196e-07) to (5.3415545 5.3402151 5.3402151) with tilt (-1.7242756e-15 6.449594e-15 6.6228197e-15) triclinic box = (-9.9436894e-07 -9.9436894e-07 -9.941196e-07) to (5.3415545 5.3415545 5.3402151) with tilt (-1.7242756e-15 6.449594e-15 6.6228197e-15) triclinic box = (-9.9436894e-07 -9.9436894e-07 -9.9436894e-07) to (5.3415545 5.3415545 5.3415545) with tilt (-1.7242756e-15 6.449594e-15 6.6228197e-15) triclinic box = (-9.9436894e-07 -9.9436894e-07 -9.9436894e-07) to (5.3415545 5.3415545 5.3415545) with tilt (-1.7247081e-15 6.449594e-15 6.6228197e-15) triclinic box = (-9.9436894e-07 -9.9436894e-07 -9.9436894e-07) to (5.3415545 5.3415545 5.3415545) with tilt (-1.7247081e-15 6.4512117e-15 6.6228197e-15) triclinic box = (-9.9436894e-07 -9.9436894e-07 -9.9436894e-07) to (5.3415545 5.3415545 5.3415545) with tilt (-1.7247081e-15 6.4512117e-15 6.6244808e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384842 estimated absolute RMS force accuracy = 1.7212944e-05 estimated relative force accuracy = 1.1953728e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0015369974 -12.987138 2510482 2510482.1 2510482.1 0.019312145 -0.024742834 0.00042605689 -12.987138 2510482 2510482.1 2510482.1 0.019312145 -0.024742834 0.00042605689 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58368 ave 58368 max 58368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58368 Ave neighs/atom = 2918.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9461828e-07 -9.9436894e-07 -9.9436894e-07) to (5.3428939 5.3415545 5.3415545) with tilt (-1.7247081e-15 6.4512117e-15 6.6244808e-15) triclinic box = (-9.9461828e-07 -9.9461828e-07 -9.9436894e-07) to (5.3428939 5.3428939 5.3415545) with tilt (-1.7247081e-15 6.4512117e-15 6.6244808e-15) triclinic box = (-9.9461828e-07 -9.9461828e-07 -9.9461828e-07) to (5.3428939 5.3428939 5.3428939) with tilt (-1.7247081e-15 6.4512117e-15 6.6244808e-15) triclinic box = (-9.9461828e-07 -9.9461828e-07 -9.9461828e-07) to (5.3428939 5.3428939 5.3428939) with tilt (-1.7251406e-15 6.4512117e-15 6.6244808e-15) triclinic box = (-9.9461828e-07 -9.9461828e-07 -9.9461828e-07) to (5.3428939 5.3428939 5.3428939) with tilt (-1.7251406e-15 6.4528293e-15 6.6244808e-15) triclinic box = (-9.9461828e-07 -9.9461828e-07 -9.9461828e-07) to (5.3428939 5.3428939 5.3428939) with tilt (-1.7251406e-15 6.4528293e-15 6.6261419e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384587 estimated absolute RMS force accuracy = 1.7211001e-05 estimated relative force accuracy = 1.1952379e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0015423369 -12.985532 2505833.4 2505833.3 2505833.4 -0.028131076 -0.049148782 -0.05456423 -12.985532 2505833.4 2505833.3 2505833.4 -0.028131076 -0.049148782 -0.05456423 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9486762e-07 -9.9461828e-07 -9.9461828e-07) to (5.3442333 5.3428939 5.3428939) with tilt (-1.7251406e-15 6.4528293e-15 6.6261419e-15) triclinic box = (-9.9486762e-07 -9.9486762e-07 -9.9461828e-07) to (5.3442333 5.3442333 5.3428939) with tilt (-1.7251406e-15 6.4528293e-15 6.6261419e-15) triclinic box = (-9.9486762e-07 -9.9486762e-07 -9.9486762e-07) to (5.3442333 5.3442333 5.3442333) with tilt (-1.7251406e-15 6.4528293e-15 6.6261419e-15) triclinic box = (-9.9486762e-07 -9.9486762e-07 -9.9486762e-07) to (5.3442333 5.3442333 5.3442333) with tilt (-1.725573e-15 6.4528293e-15 6.6261419e-15) triclinic box = (-9.9486762e-07 -9.9486762e-07 -9.9486762e-07) to (5.3442333 5.3442333 5.3442333) with tilt (-1.725573e-15 6.454447e-15 6.6261419e-15) triclinic box = (-9.9486762e-07 -9.9486762e-07 -9.9486762e-07) to (5.3442333 5.3442333 5.3442333) with tilt (-1.725573e-15 6.454447e-15 6.627803e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384331 estimated absolute RMS force accuracy = 1.7209061e-05 estimated relative force accuracy = 1.1951031e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0015543653 -12.983958 2501189.7 2501189.7 2501189.6 0.00051348086 0.0083493591 0.0049778522 -12.983958 2501189.7 2501189.7 2501189.6 0.00051348086 0.0083493591 0.0049778522 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9511696e-07 -9.9486762e-07 -9.9486762e-07) to (5.3455727 5.3442333 5.3442333) with tilt (-1.725573e-15 6.454447e-15 6.627803e-15) triclinic box = (-9.9511696e-07 -9.9511696e-07 -9.9486762e-07) to (5.3455727 5.3455727 5.3442333) with tilt (-1.725573e-15 6.454447e-15 6.627803e-15) triclinic box = (-9.9511696e-07 -9.9511696e-07 -9.9511696e-07) to (5.3455727 5.3455727 5.3455727) with tilt (-1.725573e-15 6.454447e-15 6.627803e-15) triclinic box = (-9.9511696e-07 -9.9511696e-07 -9.9511696e-07) to (5.3455727 5.3455727 5.3455727) with tilt (-1.7260055e-15 6.454447e-15 6.627803e-15) triclinic box = (-9.9511696e-07 -9.9511696e-07 -9.9511696e-07) to (5.3455727 5.3455727 5.3455727) with tilt (-1.7260055e-15 6.4560646e-15 6.627803e-15) triclinic box = (-9.9511696e-07 -9.9511696e-07 -9.9511696e-07) to (5.3455727 5.3455727 5.3455727) with tilt (-1.7260055e-15 6.4560646e-15 6.6294641e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384075 estimated absolute RMS force accuracy = 1.7207121e-05 estimated relative force accuracy = 1.1949685e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0015684784 -12.98237 2496541.4 2496541.5 2496541.5 0.033478637 -0.013547974 -0.054984323 -12.98237 2496541.4 2496541.5 2496541.5 0.033478637 -0.013547974 -0.054984323 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.953663e-07 -9.9511696e-07 -9.9511696e-07) to (5.3469121 5.3455727 5.3455727) with tilt (-1.7260055e-15 6.4560646e-15 6.6294641e-15) triclinic box = (-9.953663e-07 -9.953663e-07 -9.9511696e-07) to (5.3469121 5.3469121 5.3455727) with tilt (-1.7260055e-15 6.4560646e-15 6.6294641e-15) triclinic box = (-9.953663e-07 -9.953663e-07 -9.953663e-07) to (5.3469121 5.3469121 5.3469121) with tilt (-1.7260055e-15 6.4560646e-15 6.6294641e-15) triclinic box = (-9.953663e-07 -9.953663e-07 -9.953663e-07) to (5.3469121 5.3469121 5.3469121) with tilt (-1.726438e-15 6.4560646e-15 6.6294641e-15) triclinic box = (-9.953663e-07 -9.953663e-07 -9.953663e-07) to (5.3469121 5.3469121 5.3469121) with tilt (-1.726438e-15 6.4576823e-15 6.6294641e-15) triclinic box = (-9.953663e-07 -9.953663e-07 -9.953663e-07) to (5.3469121 5.3469121 5.3469121) with tilt (-1.726438e-15 6.4576823e-15 6.6311252e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838382 estimated absolute RMS force accuracy = 1.7205184e-05 estimated relative force accuracy = 1.1948339e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0015771063 -12.980771 2491919.6 2491919.6 2491919.6 -0.016177165 -0.013821254 -0.0033945049 -12.980771 2491919.6 2491919.6 2491919.6 -0.016177165 -0.013821254 -0.0033945049 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9561564e-07 -9.953663e-07 -9.953663e-07) to (5.3482515 5.3469121 5.3469121) with tilt (-1.726438e-15 6.4576823e-15 6.6311252e-15) triclinic box = (-9.9561564e-07 -9.9561564e-07 -9.953663e-07) to (5.3482515 5.3482515 5.3469121) with tilt (-1.726438e-15 6.4576823e-15 6.6311252e-15) triclinic box = (-9.9561564e-07 -9.9561564e-07 -9.9561564e-07) to (5.3482515 5.3482515 5.3482515) with tilt (-1.726438e-15 6.4576823e-15 6.6311252e-15) triclinic box = (-9.9561564e-07 -9.9561564e-07 -9.9561564e-07) to (5.3482515 5.3482515 5.3482515) with tilt (-1.7268704e-15 6.4576823e-15 6.6311252e-15) triclinic box = (-9.9561564e-07 -9.9561564e-07 -9.9561564e-07) to (5.3482515 5.3482515 5.3482515) with tilt (-1.7268704e-15 6.4593e-15 6.6311252e-15) triclinic box = (-9.9561564e-07 -9.9561564e-07 -9.9561564e-07) to (5.3482515 5.3482515 5.3482515) with tilt (-1.7268704e-15 6.4593e-15 6.6327863e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383564 estimated absolute RMS force accuracy = 1.7203249e-05 estimated relative force accuracy = 1.1946995e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0015822861 -12.979172 2487307.3 2487307.3 2487307.3 -0.0064060197 -0.011738047 0.0032732249 -12.979172 2487307.3 2487307.3 2487307.3 -0.0064060197 -0.011738047 0.0032732249 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9586498e-07 -9.9561564e-07 -9.9561564e-07) to (5.3495909 5.3482515 5.3482515) with tilt (-1.7268704e-15 6.4593e-15 6.6327863e-15) triclinic box = (-9.9586498e-07 -9.9586498e-07 -9.9561564e-07) to (5.3495909 5.3495909 5.3482515) with tilt (-1.7268704e-15 6.4593e-15 6.6327863e-15) triclinic box = (-9.9586498e-07 -9.9586498e-07 -9.9586498e-07) to (5.3495909 5.3495909 5.3495909) with tilt (-1.7268704e-15 6.4593e-15 6.6327863e-15) triclinic box = (-9.9586498e-07 -9.9586498e-07 -9.9586498e-07) to (5.3495909 5.3495909 5.3495909) with tilt (-1.7273029e-15 6.4593e-15 6.6327863e-15) triclinic box = (-9.9586498e-07 -9.9586498e-07 -9.9586498e-07) to (5.3495909 5.3495909 5.3495909) with tilt (-1.7273029e-15 6.4609176e-15 6.6327863e-15) triclinic box = (-9.9586498e-07 -9.9586498e-07 -9.9586498e-07) to (5.3495909 5.3495909 5.3495909) with tilt (-1.7273029e-15 6.4609176e-15 6.6344474e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383309 estimated absolute RMS force accuracy = 1.7201315e-05 estimated relative force accuracy = 1.1945652e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0015975653 -12.977586 2482704.2 2482704.1 2482704.1 -0.011163928 -0.01100322 0.0067874767 -12.977586 2482704.2 2482704.1 2482704.1 -0.011163928 -0.01100322 0.0067874767 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57888 ave 57888 max 57888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57888 Ave neighs/atom = 2894.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9611432e-07 -9.9586498e-07 -9.9586498e-07) to (5.3509303 5.3495909 5.3495909) with tilt (-1.7273029e-15 6.4609176e-15 6.6344474e-15) triclinic box = (-9.9611432e-07 -9.9611432e-07 -9.9586498e-07) to (5.3509303 5.3509303 5.3495909) with tilt (-1.7273029e-15 6.4609176e-15 6.6344474e-15) triclinic box = (-9.9611432e-07 -9.9611432e-07 -9.9611432e-07) to (5.3509303 5.3509303 5.3509303) with tilt (-1.7273029e-15 6.4609176e-15 6.6344474e-15) triclinic box = (-9.9611432e-07 -9.9611432e-07 -9.9611432e-07) to (5.3509303 5.3509303 5.3509303) with tilt (-1.7277354e-15 6.4609176e-15 6.6344474e-15) triclinic box = (-9.9611432e-07 -9.9611432e-07 -9.9611432e-07) to (5.3509303 5.3509303 5.3509303) with tilt (-1.7277354e-15 6.4625353e-15 6.6344474e-15) triclinic box = (-9.9611432e-07 -9.9611432e-07 -9.9611432e-07) to (5.3509303 5.3509303 5.3509303) with tilt (-1.7277354e-15 6.4625353e-15 6.6361085e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383054 estimated absolute RMS force accuracy = 1.7199382e-05 estimated relative force accuracy = 1.194431e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016073247 -12.975977 2478110.1 2478110.1 2478110.2 -0.013645851 -0.027915032 -0.048392217 -12.975977 2478110.1 2478110.1 2478110.2 -0.013645851 -0.027915032 -0.048392217 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57792 ave 57792 max 57792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57792 Ave neighs/atom = 2889.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9636366e-07 -9.9611432e-07 -9.9611432e-07) to (5.3522697 5.3509303 5.3509303) with tilt (-1.7277354e-15 6.4625353e-15 6.6361085e-15) triclinic box = (-9.9636366e-07 -9.9636366e-07 -9.9611432e-07) to (5.3522697 5.3522697 5.3509303) with tilt (-1.7277354e-15 6.4625353e-15 6.6361085e-15) triclinic box = (-9.9636366e-07 -9.9636366e-07 -9.9636366e-07) to (5.3522697 5.3522697 5.3522697) with tilt (-1.7277354e-15 6.4625353e-15 6.6361085e-15) triclinic box = (-9.9636366e-07 -9.9636366e-07 -9.9636366e-07) to (5.3522697 5.3522697 5.3522697) with tilt (-1.7281679e-15 6.4625353e-15 6.6361085e-15) triclinic box = (-9.9636366e-07 -9.9636366e-07 -9.9636366e-07) to (5.3522697 5.3522697 5.3522697) with tilt (-1.7281679e-15 6.4641529e-15 6.6361085e-15) triclinic box = (-9.9636366e-07 -9.9636366e-07 -9.9636366e-07) to (5.3522697 5.3522697 5.3522697) with tilt (-1.7281679e-15 6.4641529e-15 6.6377696e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382798 estimated absolute RMS force accuracy = 1.7197452e-05 estimated relative force accuracy = 1.1942969e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016175744 -12.974374 2473524 2473524 2473523.9 0.0066785813 0.015342639 0.0084308459 -12.974374 2473524 2473524 2473523.9 0.0066785813 0.015342639 0.0084308459 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57792 ave 57792 max 57792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57792 Ave neighs/atom = 2889.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.96613e-07 -9.9636366e-07 -9.9636366e-07) to (5.3536092 5.3522697 5.3522697) with tilt (-1.7281679e-15 6.4641529e-15 6.6377696e-15) triclinic box = (-9.96613e-07 -9.96613e-07 -9.9636366e-07) to (5.3536092 5.3536092 5.3522697) with tilt (-1.7281679e-15 6.4641529e-15 6.6377696e-15) triclinic box = (-9.96613e-07 -9.96613e-07 -9.96613e-07) to (5.3536092 5.3536092 5.3536092) with tilt (-1.7281679e-15 6.4641529e-15 6.6377696e-15) triclinic box = (-9.96613e-07 -9.96613e-07 -9.96613e-07) to (5.3536092 5.3536092 5.3536092) with tilt (-1.7286003e-15 6.4641529e-15 6.6377696e-15) triclinic box = (-9.96613e-07 -9.96613e-07 -9.96613e-07) to (5.3536092 5.3536092 5.3536092) with tilt (-1.7286003e-15 6.4657706e-15 6.6377696e-15) triclinic box = (-9.96613e-07 -9.96613e-07 -9.96613e-07) to (5.3536092 5.3536092 5.3536092) with tilt (-1.7286003e-15 6.4657706e-15 6.6394307e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382543 estimated absolute RMS force accuracy = 1.7195523e-05 estimated relative force accuracy = 1.194163e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016290895 -12.972776 2468945.3 2468945.4 2468945.3 0.054899315 0.0075716874 0.020664098 -12.972776 2468945.3 2468945.4 2468945.3 0.054899315 0.0075716874 0.020664098 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57792 ave 57792 max 57792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57792 Ave neighs/atom = 2889.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9686234e-07 -9.96613e-07 -9.96613e-07) to (5.3549486 5.3536092 5.3536092) with tilt (-1.7286003e-15 6.4657706e-15 6.6394307e-15) triclinic box = (-9.9686234e-07 -9.9686234e-07 -9.96613e-07) to (5.3549486 5.3549486 5.3536092) with tilt (-1.7286003e-15 6.4657706e-15 6.6394307e-15) triclinic box = (-9.9686234e-07 -9.9686234e-07 -9.9686234e-07) to (5.3549486 5.3549486 5.3549486) with tilt (-1.7286003e-15 6.4657706e-15 6.6394307e-15) triclinic box = (-9.9686234e-07 -9.9686234e-07 -9.9686234e-07) to (5.3549486 5.3549486 5.3549486) with tilt (-1.7290328e-15 6.4657706e-15 6.6394307e-15) triclinic box = (-9.9686234e-07 -9.9686234e-07 -9.9686234e-07) to (5.3549486 5.3549486 5.3549486) with tilt (-1.7290328e-15 6.4673882e-15 6.6394307e-15) triclinic box = (-9.9686234e-07 -9.9686234e-07 -9.9686234e-07) to (5.3549486 5.3549486 5.3549486) with tilt (-1.7290328e-15 6.4673882e-15 6.6410918e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382288 estimated absolute RMS force accuracy = 1.7193596e-05 estimated relative force accuracy = 1.1940292e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016393813 -12.971168 2464377.9 2464378 2464377.9 0.021193904 -0.023551442 -0.033451713 -12.971168 2464377.9 2464378 2464377.9 0.021193904 -0.023551442 -0.033451713 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57792 ave 57792 max 57792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57792 Ave neighs/atom = 2889.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9711168e-07 -9.9686234e-07 -9.9686234e-07) to (5.356288 5.3549486 5.3549486) with tilt (-1.7290328e-15 6.4673882e-15 6.6410918e-15) triclinic box = (-9.9711168e-07 -9.9711168e-07 -9.9686234e-07) to (5.356288 5.356288 5.3549486) with tilt (-1.7290328e-15 6.4673882e-15 6.6410918e-15) triclinic box = (-9.9711168e-07 -9.9711168e-07 -9.9711168e-07) to (5.356288 5.356288 5.356288) with tilt (-1.7290328e-15 6.4673882e-15 6.6410918e-15) triclinic box = (-9.9711168e-07 -9.9711168e-07 -9.9711168e-07) to (5.356288 5.356288 5.356288) with tilt (-1.7294653e-15 6.4673882e-15 6.6410918e-15) triclinic box = (-9.9711168e-07 -9.9711168e-07 -9.9711168e-07) to (5.356288 5.356288 5.356288) with tilt (-1.7294653e-15 6.4690059e-15 6.6410918e-15) triclinic box = (-9.9711168e-07 -9.9711168e-07 -9.9711168e-07) to (5.356288 5.356288 5.356288) with tilt (-1.7294653e-15 6.4690059e-15 6.6427529e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382033 estimated absolute RMS force accuracy = 1.7191671e-05 estimated relative force accuracy = 1.1938955e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016458227 -12.969565 2459819.6 2459819.4 2459819.5 -0.029584705 -0.020485324 -0.019021642 -12.969565 2459819.6 2459819.4 2459819.5 -0.029584705 -0.020485324 -0.019021642 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9736102e-07 -9.9711168e-07 -9.9711168e-07) to (5.3576274 5.356288 5.356288) with tilt (-1.7294653e-15 6.4690059e-15 6.6427529e-15) triclinic box = (-9.9736102e-07 -9.9736102e-07 -9.9711168e-07) to (5.3576274 5.3576274 5.356288) with tilt (-1.7294653e-15 6.4690059e-15 6.6427529e-15) triclinic box = (-9.9736102e-07 -9.9736102e-07 -9.9736102e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.7294653e-15 6.4690059e-15 6.6427529e-15) triclinic box = (-9.9736102e-07 -9.9736102e-07 -9.9736102e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.7298978e-15 6.4690059e-15 6.6427529e-15) triclinic box = (-9.9736102e-07 -9.9736102e-07 -9.9736102e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.7298978e-15 6.4706235e-15 6.6427529e-15) triclinic box = (-9.9736102e-07 -9.9736102e-07 -9.9736102e-07) to (5.3576274 5.3576274 5.3576274) with tilt (-1.7298978e-15 6.4706235e-15 6.644414e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381778 estimated absolute RMS force accuracy = 1.7189747e-05 estimated relative force accuracy = 1.1937619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016589225 -12.967956 2455272 2455271.9 2455271.9 -0.0033083115 -0.023170451 -0.061855859 -12.967956 2455272 2455271.9 2455271.9 -0.0033083115 -0.023170451 -0.061855859 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9761036e-07 -9.9736102e-07 -9.9736102e-07) to (5.3589668 5.3576274 5.3576274) with tilt (-1.7298978e-15 6.4706235e-15 6.644414e-15) triclinic box = (-9.9761036e-07 -9.9761036e-07 -9.9736102e-07) to (5.3589668 5.3589668 5.3576274) with tilt (-1.7298978e-15 6.4706235e-15 6.644414e-15) triclinic box = (-9.9761036e-07 -9.9761036e-07 -9.9761036e-07) to (5.3589668 5.3589668 5.3589668) with tilt (-1.7298978e-15 6.4706235e-15 6.644414e-15) triclinic box = (-9.9761036e-07 -9.9761036e-07 -9.9761036e-07) to (5.3589668 5.3589668 5.3589668) with tilt (-1.7303302e-15 6.4706235e-15 6.644414e-15) triclinic box = (-9.9761036e-07 -9.9761036e-07 -9.9761036e-07) to (5.3589668 5.3589668 5.3589668) with tilt (-1.7303302e-15 6.4722412e-15 6.644414e-15) triclinic box = (-9.9761036e-07 -9.9761036e-07 -9.9761036e-07) to (5.3589668 5.3589668 5.3589668) with tilt (-1.7303302e-15 6.4722412e-15 6.6460751e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381523 estimated absolute RMS force accuracy = 1.7187825e-05 estimated relative force accuracy = 1.1936284e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016689818 -12.966344 2450730.8 2450730.8 2450730.8 0.014162735 0.0035639557 0.0048416096 -12.966344 2450730.8 2450730.8 2450730.8 0.014162735 0.0035639557 0.0048416096 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.978597e-07 -9.9761036e-07 -9.9761036e-07) to (5.3603062 5.3589668 5.3589668) with tilt (-1.7303302e-15 6.4722412e-15 6.6460751e-15) triclinic box = (-9.978597e-07 -9.978597e-07 -9.9761036e-07) to (5.3603062 5.3603062 5.3589668) with tilt (-1.7303302e-15 6.4722412e-15 6.6460751e-15) triclinic box = (-9.978597e-07 -9.978597e-07 -9.978597e-07) to (5.3603062 5.3603062 5.3603062) with tilt (-1.7303302e-15 6.4722412e-15 6.6460751e-15) triclinic box = (-9.978597e-07 -9.978597e-07 -9.978597e-07) to (5.3603062 5.3603062 5.3603062) with tilt (-1.7307627e-15 6.4722412e-15 6.6460751e-15) triclinic box = (-9.978597e-07 -9.978597e-07 -9.978597e-07) to (5.3603062 5.3603062 5.3603062) with tilt (-1.7307627e-15 6.4738589e-15 6.6460751e-15) triclinic box = (-9.978597e-07 -9.978597e-07 -9.978597e-07) to (5.3603062 5.3603062 5.3603062) with tilt (-1.7307627e-15 6.4738589e-15 6.6477362e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381268 estimated absolute RMS force accuracy = 1.7185905e-05 estimated relative force accuracy = 1.1934951e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.001678268 -12.964734 2446200.5 2446200.6 2446200.5 -0.01945694 0.0052870704 0.028403655 -12.964734 2446200.5 2446200.6 2446200.5 -0.01945694 0.0052870704 0.028403655 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57552 ave 57552 max 57552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57552 Ave neighs/atom = 2877.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9810904e-07 -9.978597e-07 -9.978597e-07) to (5.3616456 5.3603062 5.3603062) with tilt (-1.7307627e-15 6.4738589e-15 6.6477362e-15) triclinic box = (-9.9810904e-07 -9.9810904e-07 -9.978597e-07) to (5.3616456 5.3616456 5.3603062) with tilt (-1.7307627e-15 6.4738589e-15 6.6477362e-15) triclinic box = (-9.9810904e-07 -9.9810904e-07 -9.9810904e-07) to (5.3616456 5.3616456 5.3616456) with tilt (-1.7307627e-15 6.4738589e-15 6.6477362e-15) triclinic box = (-9.9810904e-07 -9.9810904e-07 -9.9810904e-07) to (5.3616456 5.3616456 5.3616456) with tilt (-1.7311952e-15 6.4738589e-15 6.6477362e-15) triclinic box = (-9.9810904e-07 -9.9810904e-07 -9.9810904e-07) to (5.3616456 5.3616456 5.3616456) with tilt (-1.7311952e-15 6.4754765e-15 6.6477362e-15) triclinic box = (-9.9810904e-07 -9.9810904e-07 -9.9810904e-07) to (5.3616456 5.3616456 5.3616456) with tilt (-1.7311952e-15 6.4754765e-15 6.6493973e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381013 estimated absolute RMS force accuracy = 1.7183987e-05 estimated relative force accuracy = 1.1933618e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016880655 -12.963125 2441678.3 2441678.3 2441678.3 0.0024276825 0.034391981 0.042412903 -12.963125 2441678.3 2441678.3 2441678.3 0.0024276825 0.034391981 0.042412903 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57552 ave 57552 max 57552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57552 Ave neighs/atom = 2877.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9835838e-07 -9.9810904e-07 -9.9810904e-07) to (5.362985 5.3616456 5.3616456) with tilt (-1.7311952e-15 6.4754765e-15 6.6493973e-15) triclinic box = (-9.9835838e-07 -9.9835838e-07 -9.9810904e-07) to (5.362985 5.362985 5.3616456) with tilt (-1.7311952e-15 6.4754765e-15 6.6493973e-15) triclinic box = (-9.9835838e-07 -9.9835838e-07 -9.9835838e-07) to (5.362985 5.362985 5.362985) with tilt (-1.7311952e-15 6.4754765e-15 6.6493973e-15) triclinic box = (-9.9835838e-07 -9.9835838e-07 -9.9835838e-07) to (5.362985 5.362985 5.362985) with tilt (-1.7316277e-15 6.4754765e-15 6.6493973e-15) triclinic box = (-9.9835838e-07 -9.9835838e-07 -9.9835838e-07) to (5.362985 5.362985 5.362985) with tilt (-1.7316277e-15 6.4770942e-15 6.6493973e-15) triclinic box = (-9.9835838e-07 -9.9835838e-07 -9.9835838e-07) to (5.362985 5.362985 5.362985) with tilt (-1.7316277e-15 6.4770942e-15 6.6510584e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380758 estimated absolute RMS force accuracy = 1.718207e-05 estimated relative force accuracy = 1.1932287e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0016979882 -12.961499 2437168.1 2437168.1 2437168.2 -0.0043417557 0.016839597 0.015571512 -12.961499 2437168.1 2437168.1 2437168.2 -0.0043417557 0.016839597 0.015571512 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57552 ave 57552 max 57552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57552 Ave neighs/atom = 2877.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9860772e-07 -9.9835838e-07 -9.9835838e-07) to (5.3643244 5.362985 5.362985) with tilt (-1.7316277e-15 6.4770942e-15 6.6510584e-15) triclinic box = (-9.9860772e-07 -9.9860772e-07 -9.9835838e-07) to (5.3643244 5.3643244 5.362985) with tilt (-1.7316277e-15 6.4770942e-15 6.6510584e-15) triclinic box = (-9.9860772e-07 -9.9860772e-07 -9.9860772e-07) to (5.3643244 5.3643244 5.3643244) with tilt (-1.7316277e-15 6.4770942e-15 6.6510584e-15) triclinic box = (-9.9860772e-07 -9.9860772e-07 -9.9860772e-07) to (5.3643244 5.3643244 5.3643244) with tilt (-1.7320601e-15 6.4770942e-15 6.6510584e-15) triclinic box = (-9.9860772e-07 -9.9860772e-07 -9.9860772e-07) to (5.3643244 5.3643244 5.3643244) with tilt (-1.7320601e-15 6.4787118e-15 6.6510584e-15) triclinic box = (-9.9860772e-07 -9.9860772e-07 -9.9860772e-07) to (5.3643244 5.3643244 5.3643244) with tilt (-1.7320601e-15 6.4787118e-15 6.6527195e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380504 estimated absolute RMS force accuracy = 1.7180155e-05 estimated relative force accuracy = 1.1930957e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017067934 -12.959885 2432662 2432661.9 2432662 -0.0028172887 0.0086193088 0.002068806 -12.959885 2432662 2432661.9 2432662 -0.0028172887 0.0086193088 0.002068806 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57552 ave 57552 max 57552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57552 Ave neighs/atom = 2877.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9885706e-07 -9.9860772e-07 -9.9860772e-07) to (5.3656638 5.3643244 5.3643244) with tilt (-1.7320601e-15 6.4787118e-15 6.6527195e-15) triclinic box = (-9.9885706e-07 -9.9885706e-07 -9.9860772e-07) to (5.3656638 5.3656638 5.3643244) with tilt (-1.7320601e-15 6.4787118e-15 6.6527195e-15) triclinic box = (-9.9885706e-07 -9.9885706e-07 -9.9885706e-07) to (5.3656638 5.3656638 5.3656638) with tilt (-1.7320601e-15 6.4787118e-15 6.6527195e-15) triclinic box = (-9.9885706e-07 -9.9885706e-07 -9.9885706e-07) to (5.3656638 5.3656638 5.3656638) with tilt (-1.7324926e-15 6.4787118e-15 6.6527195e-15) triclinic box = (-9.9885706e-07 -9.9885706e-07 -9.9885706e-07) to (5.3656638 5.3656638 5.3656638) with tilt (-1.7324926e-15 6.4803295e-15 6.6527195e-15) triclinic box = (-9.9885706e-07 -9.9885706e-07 -9.9885706e-07) to (5.3656638 5.3656638 5.3656638) with tilt (-1.7324926e-15 6.4803295e-15 6.6543806e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380249 estimated absolute RMS force accuracy = 1.7178242e-05 estimated relative force accuracy = 1.1929628e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017196186 -12.958274 2428167 2428167 2428167 0.01644805 -0.0090795535 -0.00064613536 -12.958274 2428167 2428167 2428167 0.01644805 -0.0090795535 -0.00064613536 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.991064e-07 -9.9885706e-07 -9.9885706e-07) to (5.3670032 5.3656638 5.3656638) with tilt (-1.7324926e-15 6.4803295e-15 6.6543806e-15) triclinic box = (-9.991064e-07 -9.991064e-07 -9.9885706e-07) to (5.3670032 5.3670032 5.3656638) with tilt (-1.7324926e-15 6.4803295e-15 6.6543806e-15) triclinic box = (-9.991064e-07 -9.991064e-07 -9.991064e-07) to (5.3670032 5.3670032 5.3670032) with tilt (-1.7324926e-15 6.4803295e-15 6.6543806e-15) triclinic box = (-9.991064e-07 -9.991064e-07 -9.991064e-07) to (5.3670032 5.3670032 5.3670032) with tilt (-1.7329251e-15 6.4803295e-15 6.6543806e-15) triclinic box = (-9.991064e-07 -9.991064e-07 -9.991064e-07) to (5.3670032 5.3670032 5.3670032) with tilt (-1.7329251e-15 6.4819471e-15 6.6543806e-15) triclinic box = (-9.991064e-07 -9.991064e-07 -9.991064e-07) to (5.3670032 5.3670032 5.3670032) with tilt (-1.7329251e-15 6.4819471e-15 6.6560417e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379994 estimated absolute RMS force accuracy = 1.717633e-05 estimated relative force accuracy = 1.1928301e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017266065 -12.956643 2423683.2 2423683.2 2423683.2 0.015005563 -0.057644119 -0.066676759 -12.956643 2423683.2 2423683.2 2423683.2 0.015005563 -0.057644119 -0.066676759 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9935574e-07 -9.991064e-07 -9.991064e-07) to (5.3683426 5.3670032 5.3670032) with tilt (-1.7329251e-15 6.4819471e-15 6.6560417e-15) triclinic box = (-9.9935574e-07 -9.9935574e-07 -9.991064e-07) to (5.3683426 5.3683426 5.3670032) with tilt (-1.7329251e-15 6.4819471e-15 6.6560417e-15) triclinic box = (-9.9935574e-07 -9.9935574e-07 -9.9935574e-07) to (5.3683426 5.3683426 5.3683426) with tilt (-1.7329251e-15 6.4819471e-15 6.6560417e-15) triclinic box = (-9.9935574e-07 -9.9935574e-07 -9.9935574e-07) to (5.3683426 5.3683426 5.3683426) with tilt (-1.7333576e-15 6.4819471e-15 6.6560417e-15) triclinic box = (-9.9935574e-07 -9.9935574e-07 -9.9935574e-07) to (5.3683426 5.3683426 5.3683426) with tilt (-1.7333576e-15 6.4835648e-15 6.6560417e-15) triclinic box = (-9.9935574e-07 -9.9935574e-07 -9.9935574e-07) to (5.3683426 5.3683426 5.3683426) with tilt (-1.7333576e-15 6.4835648e-15 6.6577029e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837974 estimated absolute RMS force accuracy = 1.717442e-05 estimated relative force accuracy = 1.1926974e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017349605 -12.95502 2419208 2419208 2419208 -0.010577154 0.009606645 0.012046057 -12.95502 2419208 2419208 2419208 -0.010577154 0.009606645 0.012046057 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9960508e-07 -9.9935574e-07 -9.9935574e-07) to (5.369682 5.3683426 5.3683426) with tilt (-1.7333576e-15 6.4835648e-15 6.6577029e-15) triclinic box = (-9.9960508e-07 -9.9960508e-07 -9.9935574e-07) to (5.369682 5.369682 5.3683426) with tilt (-1.7333576e-15 6.4835648e-15 6.6577029e-15) triclinic box = (-9.9960508e-07 -9.9960508e-07 -9.9960508e-07) to (5.369682 5.369682 5.369682) with tilt (-1.7333576e-15 6.4835648e-15 6.6577029e-15) triclinic box = (-9.9960508e-07 -9.9960508e-07 -9.9960508e-07) to (5.369682 5.369682 5.369682) with tilt (-1.73379e-15 6.4835648e-15 6.6577029e-15) triclinic box = (-9.9960508e-07 -9.9960508e-07 -9.9960508e-07) to (5.369682 5.369682 5.369682) with tilt (-1.73379e-15 6.4851824e-15 6.6577029e-15) triclinic box = (-9.9960508e-07 -9.9960508e-07 -9.9960508e-07) to (5.369682 5.369682 5.369682) with tilt (-1.73379e-15 6.4851824e-15 6.659364e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379485 estimated absolute RMS force accuracy = 1.7172512e-05 estimated relative force accuracy = 1.1925649e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.001744873 -12.9534 2414740.3 2414740.3 2414740.3 -0.0018443175 0.015380763 0.017048333 -12.9534 2414740.3 2414740.3 2414740.3 -0.0018443175 0.015380763 0.017048333 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9985442e-07 -9.9960508e-07 -9.9960508e-07) to (5.3710214 5.369682 5.369682) with tilt (-1.73379e-15 6.4851824e-15 6.659364e-15) triclinic box = (-9.9985442e-07 -9.9985442e-07 -9.9960508e-07) to (5.3710214 5.3710214 5.369682) with tilt (-1.73379e-15 6.4851824e-15 6.659364e-15) triclinic box = (-9.9985442e-07 -9.9985442e-07 -9.9985442e-07) to (5.3710214 5.3710214 5.3710214) with tilt (-1.73379e-15 6.4851824e-15 6.659364e-15) triclinic box = (-9.9985442e-07 -9.9985442e-07 -9.9985442e-07) to (5.3710214 5.3710214 5.3710214) with tilt (-1.7342225e-15 6.4851824e-15 6.659364e-15) triclinic box = (-9.9985442e-07 -9.9985442e-07 -9.9985442e-07) to (5.3710214 5.3710214 5.3710214) with tilt (-1.7342225e-15 6.4868001e-15 6.659364e-15) triclinic box = (-9.9985442e-07 -9.9985442e-07 -9.9985442e-07) to (5.3710214 5.3710214 5.3710214) with tilt (-1.7342225e-15 6.4868001e-15 6.6610251e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379231 estimated absolute RMS force accuracy = 1.7170605e-05 estimated relative force accuracy = 1.1924325e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017555326 -12.951781 2410281.5 2410281.5 2410281.5 -0.0056819769 -0.027796377 0.012317032 -12.951781 2410281.5 2410281.5 2410281.5 -0.0056819769 -0.027796377 0.012317032 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0001038e-06 -9.9985442e-07 -9.9985442e-07) to (5.3723608 5.3710214 5.3710214) with tilt (-1.7342225e-15 6.4868001e-15 6.6610251e-15) triclinic box = (-1.0001038e-06 -1.0001038e-06 -9.9985442e-07) to (5.3723608 5.3723608 5.3710214) with tilt (-1.7342225e-15 6.4868001e-15 6.6610251e-15) triclinic box = (-1.0001038e-06 -1.0001038e-06 -1.0001038e-06) to (5.3723608 5.3723608 5.3723608) with tilt (-1.7342225e-15 6.4868001e-15 6.6610251e-15) triclinic box = (-1.0001038e-06 -1.0001038e-06 -1.0001038e-06) to (5.3723608 5.3723608 5.3723608) with tilt (-1.734655e-15 6.4868001e-15 6.6610251e-15) triclinic box = (-1.0001038e-06 -1.0001038e-06 -1.0001038e-06) to (5.3723608 5.3723608 5.3723608) with tilt (-1.734655e-15 6.4884178e-15 6.6610251e-15) triclinic box = (-1.0001038e-06 -1.0001038e-06 -1.0001038e-06) to (5.3723608 5.3723608 5.3723608) with tilt (-1.734655e-15 6.4884178e-15 6.6626862e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378976 estimated absolute RMS force accuracy = 1.71687e-05 estimated relative force accuracy = 1.1923002e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017625842 -12.950144 2405833.9 2405833.9 2405833.9 -0.016112791 -0.042489471 -0.019407981 -12.950144 2405833.9 2405833.9 2405833.9 -0.016112791 -0.042489471 -0.019407981 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0003531e-06 -1.0001038e-06 -1.0001038e-06) to (5.3737003 5.3723608 5.3723608) with tilt (-1.734655e-15 6.4884178e-15 6.6626862e-15) triclinic box = (-1.0003531e-06 -1.0003531e-06 -1.0001038e-06) to (5.3737003 5.3737003 5.3723608) with tilt (-1.734655e-15 6.4884178e-15 6.6626862e-15) triclinic box = (-1.0003531e-06 -1.0003531e-06 -1.0003531e-06) to (5.3737003 5.3737003 5.3737003) with tilt (-1.734655e-15 6.4884178e-15 6.6626862e-15) triclinic box = (-1.0003531e-06 -1.0003531e-06 -1.0003531e-06) to (5.3737003 5.3737003 5.3737003) with tilt (-1.7350875e-15 6.4884178e-15 6.6626862e-15) triclinic box = (-1.0003531e-06 -1.0003531e-06 -1.0003531e-06) to (5.3737003 5.3737003 5.3737003) with tilt (-1.7350875e-15 6.4900354e-15 6.6626862e-15) triclinic box = (-1.0003531e-06 -1.0003531e-06 -1.0003531e-06) to (5.3737003 5.3737003 5.3737003) with tilt (-1.7350875e-15 6.4900354e-15 6.6643473e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378722 estimated absolute RMS force accuracy = 1.7166797e-05 estimated relative force accuracy = 1.1921681e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017730426 -12.948515 2401394.2 2401394.2 2401394.2 0.026314127 -0.013301638 0.0031978943 -12.948515 2401394.2 2401394.2 2401394.2 0.026314127 -0.013301638 0.0031978943 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0006024e-06 -1.0003531e-06 -1.0003531e-06) to (5.3750397 5.3737003 5.3737003) with tilt (-1.7350875e-15 6.4900354e-15 6.6643473e-15) triclinic box = (-1.0006024e-06 -1.0006024e-06 -1.0003531e-06) to (5.3750397 5.3750397 5.3737003) with tilt (-1.7350875e-15 6.4900354e-15 6.6643473e-15) triclinic box = (-1.0006024e-06 -1.0006024e-06 -1.0006024e-06) to (5.3750397 5.3750397 5.3750397) with tilt (-1.7350875e-15 6.4900354e-15 6.6643473e-15) triclinic box = (-1.0006024e-06 -1.0006024e-06 -1.0006024e-06) to (5.3750397 5.3750397 5.3750397) with tilt (-1.7355199e-15 6.4900354e-15 6.6643473e-15) triclinic box = (-1.0006024e-06 -1.0006024e-06 -1.0006024e-06) to (5.3750397 5.3750397 5.3750397) with tilt (-1.7355199e-15 6.4916531e-15 6.6643473e-15) triclinic box = (-1.0006024e-06 -1.0006024e-06 -1.0006024e-06) to (5.3750397 5.3750397 5.3750397) with tilt (-1.7355199e-15 6.4916531e-15 6.6660084e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378468 estimated absolute RMS force accuracy = 1.7164895e-05 estimated relative force accuracy = 1.192036e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017798971 -12.946883 2396965.3 2396965.3 2396965.3 0.021570008 0.025727533 -0.00024773805 -12.946883 2396965.3 2396965.3 2396965.3 0.021570008 0.025727533 -0.00024773805 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0008518e-06 -1.0006024e-06 -1.0006024e-06) to (5.3763791 5.3750397 5.3750397) with tilt (-1.7355199e-15 6.4916531e-15 6.6660084e-15) triclinic box = (-1.0008518e-06 -1.0008518e-06 -1.0006024e-06) to (5.3763791 5.3763791 5.3750397) with tilt (-1.7355199e-15 6.4916531e-15 6.6660084e-15) triclinic box = (-1.0008518e-06 -1.0008518e-06 -1.0008518e-06) to (5.3763791 5.3763791 5.3763791) with tilt (-1.7355199e-15 6.4916531e-15 6.6660084e-15) triclinic box = (-1.0008518e-06 -1.0008518e-06 -1.0008518e-06) to (5.3763791 5.3763791 5.3763791) with tilt (-1.7359524e-15 6.4916531e-15 6.6660084e-15) triclinic box = (-1.0008518e-06 -1.0008518e-06 -1.0008518e-06) to (5.3763791 5.3763791 5.3763791) with tilt (-1.7359524e-15 6.4932707e-15 6.6660084e-15) triclinic box = (-1.0008518e-06 -1.0008518e-06 -1.0008518e-06) to (5.3763791 5.3763791 5.3763791) with tilt (-1.7359524e-15 6.4932707e-15 6.6676695e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378214 estimated absolute RMS force accuracy = 1.7162995e-05 estimated relative force accuracy = 1.1919041e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.001792609 -12.945255 2392542.8 2392542.8 2392542.7 0.043961144 0.033162406 0.06408741 -12.945255 2392542.8 2392542.8 2392542.7 0.043961144 0.033162406 0.06408741 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0011011e-06 -1.0008518e-06 -1.0008518e-06) to (5.3777185 5.3763791 5.3763791) with tilt (-1.7359524e-15 6.4932707e-15 6.6676695e-15) triclinic box = (-1.0011011e-06 -1.0011011e-06 -1.0008518e-06) to (5.3777185 5.3777185 5.3763791) with tilt (-1.7359524e-15 6.4932707e-15 6.6676695e-15) triclinic box = (-1.0011011e-06 -1.0011011e-06 -1.0011011e-06) to (5.3777185 5.3777185 5.3777185) with tilt (-1.7359524e-15 6.4932707e-15 6.6676695e-15) triclinic box = (-1.0011011e-06 -1.0011011e-06 -1.0011011e-06) to (5.3777185 5.3777185 5.3777185) with tilt (-1.7363849e-15 6.4932707e-15 6.6676695e-15) triclinic box = (-1.0011011e-06 -1.0011011e-06 -1.0011011e-06) to (5.3777185 5.3777185 5.3777185) with tilt (-1.7363849e-15 6.4948884e-15 6.6676695e-15) triclinic box = (-1.0011011e-06 -1.0011011e-06 -1.0011011e-06) to (5.3777185 5.3777185 5.3777185) with tilt (-1.7363849e-15 6.4948884e-15 6.6693306e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377959 estimated absolute RMS force accuracy = 1.7161097e-05 estimated relative force accuracy = 1.1917722e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0017979953 -12.943613 2388130 2388129.9 2388130 0.056708693 0.013186936 -0.00025311971 -12.943613 2388130 2388129.9 2388130 0.056708693 0.013186936 -0.00025311971 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0013505e-06 -1.0011011e-06 -1.0011011e-06) to (5.3790579 5.3777185 5.3777185) with tilt (-1.7363849e-15 6.4948884e-15 6.6693306e-15) triclinic box = (-1.0013505e-06 -1.0013505e-06 -1.0011011e-06) to (5.3790579 5.3790579 5.3777185) with tilt (-1.7363849e-15 6.4948884e-15 6.6693306e-15) triclinic box = (-1.0013505e-06 -1.0013505e-06 -1.0013505e-06) to (5.3790579 5.3790579 5.3790579) with tilt (-1.7363849e-15 6.4948884e-15 6.6693306e-15) triclinic box = (-1.0013505e-06 -1.0013505e-06 -1.0013505e-06) to (5.3790579 5.3790579 5.3790579) with tilt (-1.7368174e-15 6.4948884e-15 6.6693306e-15) triclinic box = (-1.0013505e-06 -1.0013505e-06 -1.0013505e-06) to (5.3790579 5.3790579 5.3790579) with tilt (-1.7368174e-15 6.496506e-15 6.6693306e-15) triclinic box = (-1.0013505e-06 -1.0013505e-06 -1.0013505e-06) to (5.3790579 5.3790579 5.3790579) with tilt (-1.7368174e-15 6.496506e-15 6.6709917e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377705 estimated absolute RMS force accuracy = 1.7159201e-05 estimated relative force accuracy = 1.1916405e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0018048592 -12.941979 2383729 2383728.9 2383728.9 0.0041833264 -0.0021184637 0.042387641 -12.941979 2383729 2383728.9 2383728.9 0.0041833264 -0.0021184637 0.042387641 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0015998e-06 -1.0013505e-06 -1.0013505e-06) to (5.3803973 5.3790579 5.3790579) with tilt (-1.7368174e-15 6.496506e-15 6.6709917e-15) triclinic box = (-1.0015998e-06 -1.0015998e-06 -1.0013505e-06) to (5.3803973 5.3803973 5.3790579) with tilt (-1.7368174e-15 6.496506e-15 6.6709917e-15) triclinic box = (-1.0015998e-06 -1.0015998e-06 -1.0015998e-06) to (5.3803973 5.3803973 5.3803973) with tilt (-1.7368174e-15 6.496506e-15 6.6709917e-15) triclinic box = (-1.0015998e-06 -1.0015998e-06 -1.0015998e-06) to (5.3803973 5.3803973 5.3803973) with tilt (-1.7372498e-15 6.496506e-15 6.6709917e-15) triclinic box = (-1.0015998e-06 -1.0015998e-06 -1.0015998e-06) to (5.3803973 5.3803973 5.3803973) with tilt (-1.7372498e-15 6.4981237e-15 6.6709917e-15) triclinic box = (-1.0015998e-06 -1.0015998e-06 -1.0015998e-06) to (5.3803973 5.3803973 5.3803973) with tilt (-1.7372498e-15 6.4981237e-15 6.6726528e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377451 estimated absolute RMS force accuracy = 1.7157306e-05 estimated relative force accuracy = 1.1915089e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0018157096 -12.940341 2379332.6 2379332.6 2379332.6 -0.03185066 0.010703365 -0.043770089 -12.940341 2379332.6 2379332.6 2379332.6 -0.03185066 0.010703365 -0.043770089 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57072 ave 57072 max 57072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57072 Ave neighs/atom = 2853.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0018491e-06 -1.0015998e-06 -1.0015998e-06) to (5.3817367 5.3803973 5.3803973) with tilt (-1.7372498e-15 6.4981237e-15 6.6726528e-15) triclinic box = (-1.0018491e-06 -1.0018491e-06 -1.0015998e-06) to (5.3817367 5.3817367 5.3803973) with tilt (-1.7372498e-15 6.4981237e-15 6.6726528e-15) triclinic box = (-1.0018491e-06 -1.0018491e-06 -1.0018491e-06) to (5.3817367 5.3817367 5.3817367) with tilt (-1.7372498e-15 6.4981237e-15 6.6726528e-15) triclinic box = (-1.0018491e-06 -1.0018491e-06 -1.0018491e-06) to (5.3817367 5.3817367 5.3817367) with tilt (-1.7376823e-15 6.4981237e-15 6.6726528e-15) triclinic box = (-1.0018491e-06 -1.0018491e-06 -1.0018491e-06) to (5.3817367 5.3817367 5.3817367) with tilt (-1.7376823e-15 6.4997413e-15 6.6726528e-15) triclinic box = (-1.0018491e-06 -1.0018491e-06 -1.0018491e-06) to (5.3817367 5.3817367 5.3817367) with tilt (-1.7376823e-15 6.4997413e-15 6.6743139e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377197 estimated absolute RMS force accuracy = 1.7155413e-05 estimated relative force accuracy = 1.1913775e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0018204976 -12.938706 2374943.9 2374943.9 2374943.9 0.012834922 -0.0014371821 -0.034919475 -12.938706 2374943.9 2374943.9 2374943.9 0.012834922 -0.0014371821 -0.034919475 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57072 ave 57072 max 57072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57072 Ave neighs/atom = 2853.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0020985e-06 -1.0018491e-06 -1.0018491e-06) to (5.3830761 5.3817367 5.3817367) with tilt (-1.7376823e-15 6.4997413e-15 6.6743139e-15) triclinic box = (-1.0020985e-06 -1.0020985e-06 -1.0018491e-06) to (5.3830761 5.3830761 5.3817367) with tilt (-1.7376823e-15 6.4997413e-15 6.6743139e-15) triclinic box = (-1.0020985e-06 -1.0020985e-06 -1.0020985e-06) to (5.3830761 5.3830761 5.3830761) with tilt (-1.7376823e-15 6.4997413e-15 6.6743139e-15) triclinic box = (-1.0020985e-06 -1.0020985e-06 -1.0020985e-06) to (5.3830761 5.3830761 5.3830761) with tilt (-1.7381148e-15 6.4997413e-15 6.6743139e-15) triclinic box = (-1.0020985e-06 -1.0020985e-06 -1.0020985e-06) to (5.3830761 5.3830761 5.3830761) with tilt (-1.7381148e-15 6.501359e-15 6.6743139e-15) triclinic box = (-1.0020985e-06 -1.0020985e-06 -1.0020985e-06) to (5.3830761 5.3830761 5.3830761) with tilt (-1.7381148e-15 6.501359e-15 6.675975e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376943 estimated absolute RMS force accuracy = 1.7153521e-05 estimated relative force accuracy = 1.1912461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0018262696 -12.937062 2370567.4 2370567.4 2370567.4 0.035501829 0.01861892 0.048337016 -12.937062 2370567.4 2370567.4 2370567.4 0.035501829 0.01861892 0.048337016 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0023478e-06 -1.0020985e-06 -1.0020985e-06) to (5.3844155 5.3830761 5.3830761) with tilt (-1.7381148e-15 6.501359e-15 6.675975e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0020985e-06) to (5.3844155 5.3844155 5.3830761) with tilt (-1.7381148e-15 6.501359e-15 6.675975e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7381148e-15 6.501359e-15 6.675975e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.501359e-15 6.675975e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.5029767e-15 6.675975e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.5029767e-15 6.6776361e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837669 estimated absolute RMS force accuracy = 1.7151631e-05 estimated relative force accuracy = 1.1911149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 580 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0018361746 -12.935414 2366198.2 2366198.2 2366198.2 0.012480573 0.014547529 -0.0075722311 -12.935414 2366198.2 2366198.2 2366198.2 0.012480573 0.014547529 -0.0075722311 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2366198.1792566892691 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.5029767e-15 6.6776361e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.5029767e-15 6.6776361e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.5029767e-15 6.6776361e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.5029767e-15 6.6776361e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.5029767e-15 6.6776361e-15) triclinic box = (-1.0023478e-06 -1.0023478e-06 -1.0023478e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7385473e-15 6.5029767e-15 6.6776361e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837669 estimated absolute RMS force accuracy = 1.7151631e-05 estimated relative force accuracy = 1.1911149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 580 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0 -12.935414 2366198.2 2366198.2 2366198.2 0.012480473 0.014547432 -0.0075721333 -12.935414 2366198.2 2366198.2 2366198.2 0.012480473 0.014547432 -0.0075721333 582 0 -12.935414 2366198.2 2366198.2 2366198.2 0.019819899 0.012712701 -0.014076614 -12.935414 2366198.2 2366198.2 2366198.2 0.019819899 0.012712701 -0.014076614 Loop time of 0.0775784 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.9354139993712 -12.9354140359378 -12.9354140359378 Force two-norm initial, final = 399.31657 399.31657 Force max component initial, final = 230.54553 230.54553 Final line search alpha, max atom move = 8.2731972e-13 1.9073486e-10 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067824 | 0.067824 | 0.067824 | 0.0 | 87.43 Bond | 1.1994e-05 | 1.1994e-05 | 1.1994e-05 | 0.0 | 0.02 Kspace | 0.00019256 | 0.00019256 | 0.00019256 | 0.0 | 0.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040396 | 0.0040396 | 0.0040396 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.103e-06 | 7.103e-06 | 7.103e-06 | 0.0 | 0.01 Other | | 0.005503 | | | 7.09 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837669 estimated absolute RMS force accuracy = 1.7151631e-05 estimated relative force accuracy = 1.1911149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 582 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 582 0.0018360468 -12.935414 2366198.2 2366198.2 2366198.2 0.019819803 0.012712995 -0.014076701 -12.935414 2366198.2 2366198.2 2366198.2 0.019819803 0.012712995 -0.014076701 583 0.0017966983 -12.935414 2366198 2366198.1 2366198 0.018881553 0.0042337613 0.022535261 -12.935414 2366198 2366198.1 2366198 0.018881553 0.0042337613 0.022535261 Loop time of 0.00538562 on 1 procs for 1 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.9354140359367 -12.9354140359367 -12.9354144489759 Force two-norm initial, final = 0.0096532039 0.0095401802 Force max component initial, final = 0.0018360468 0.0017966983 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050177 | 0.0050177 | 0.0050177 | 0.0 | 93.17 Bond | 8.72e-07 | 8.72e-07 | 8.72e-07 | 0.0 | 0.02 Kspace | 1.4728e-05 | 1.4728e-05 | 1.4728e-05 | 0.0 | 0.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030859 | 0.00030859 | 0.00030859 | 0.0 | 5.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.37e-05 | | | 0.81 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (-9.9835795e-07 -1.0033748e-06 -1.0033748e-06) to (5.3574934 5.3844155 5.3844155) with tilt (-1.7277135e-15 6.5156046e-15 6.6710631e-15) triclinic box = (-9.9835795e-07 -9.9835795e-07 -1.0033748e-06) to (5.3574934 5.3574934 5.3844155) with tilt (-1.7277135e-15 6.5156046e-15 6.6710631e-15) triclinic box = (-9.9835795e-07 -9.9835795e-07 -9.9835795e-07) to (5.3574934 5.3574934 5.3574934) with tilt (-1.7277135e-15 6.5156046e-15 6.6710631e-15) triclinic box = (-9.9835795e-07 -9.9835795e-07 -9.9835795e-07) to (5.3574934 5.3574934 5.3574934) with tilt (-1.7190749e-15 6.5156046e-15 6.6710631e-15) triclinic box = (-9.9835795e-07 -9.9835795e-07 -9.9835795e-07) to (5.3574934 5.3574934 5.3574934) with tilt (-1.7190749e-15 6.4830266e-15 6.6710631e-15) triclinic box = (-9.9835795e-07 -9.9835795e-07 -9.9835795e-07) to (5.3574934 5.3574934 5.3574934) with tilt (-1.7190749e-15 6.4830266e-15 6.6377077e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381803 estimated absolute RMS force accuracy = 1.718994e-05 estimated relative force accuracy = 1.1937752e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0016172643 -12.968116 2455726.4 2455726.4 2455726.4 0.03673648 0.039446737 0.047313129 -12.968116 2455726.4 2455726.4 2455726.4 0.03673648 0.039446737 0.047313129 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9860879e-07 -9.9835795e-07 -9.9835795e-07) to (5.3588395 5.3574934 5.3574934) with tilt (-1.7190749e-15 6.4830266e-15 6.6377077e-15) triclinic box = (-9.9860879e-07 -9.9860879e-07 -9.9835795e-07) to (5.3588395 5.3588395 5.3574934) with tilt (-1.7190749e-15 6.4830266e-15 6.6377077e-15) triclinic box = (-9.9860879e-07 -9.9860879e-07 -9.9860879e-07) to (5.3588395 5.3588395 5.3588395) with tilt (-1.7190749e-15 6.4830266e-15 6.6377077e-15) triclinic box = (-9.9860879e-07 -9.9860879e-07 -9.9860879e-07) to (5.3588395 5.3588395 5.3588395) with tilt (-1.7195069e-15 6.4830266e-15 6.6377077e-15) triclinic box = (-9.9860879e-07 -9.9860879e-07 -9.9860879e-07) to (5.3588395 5.3588395 5.3588395) with tilt (-1.7195069e-15 6.4846555e-15 6.6377077e-15) triclinic box = (-9.9860879e-07 -9.9860879e-07 -9.9860879e-07) to (5.3588395 5.3588395 5.3588395) with tilt (-1.7195069e-15 6.4846555e-15 6.6393755e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381547 estimated absolute RMS force accuracy = 1.7188008e-05 estimated relative force accuracy = 1.1936411e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0016273722 -12.966494 2451162.4 2451162.4 2451162.4 0.03201762 0.00035532706 -0.012465821 -12.966494 2451162.4 2451162.4 2451162.4 0.03201762 0.00035532706 -0.012465821 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57744 ave 57744 max 57744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57744 Ave neighs/atom = 2887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9885963e-07 -9.9860879e-07 -9.9860879e-07) to (5.3601856 5.3588395 5.3588395) with tilt (-1.7195069e-15 6.4846555e-15 6.6393755e-15) triclinic box = (-9.9885963e-07 -9.9885963e-07 -9.9860879e-07) to (5.3601856 5.3601856 5.3588395) with tilt (-1.7195069e-15 6.4846555e-15 6.6393755e-15) triclinic box = (-9.9885963e-07 -9.9885963e-07 -9.9885964e-07) to (5.3601856 5.3601856 5.3601856) with tilt (-1.7195069e-15 6.4846555e-15 6.6393755e-15) triclinic box = (-9.9885963e-07 -9.9885963e-07 -9.9885964e-07) to (5.3601856 5.3601856 5.3601856) with tilt (-1.7199388e-15 6.4846555e-15 6.6393755e-15) triclinic box = (-9.9885963e-07 -9.9885963e-07 -9.9885964e-07) to (5.3601856 5.3601856 5.3601856) with tilt (-1.7199388e-15 6.4862844e-15 6.6393755e-15) triclinic box = (-9.9885963e-07 -9.9885963e-07 -9.9885964e-07) to (5.3601856 5.3601856 5.3601856) with tilt (-1.7199388e-15 6.4862844e-15 6.6410433e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381291 estimated absolute RMS force accuracy = 1.7186078e-05 estimated relative force accuracy = 1.1935071e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0016374178 -12.964878 2446608 2446608 2446608 -0.017516839 0.0071368067 -0.018485481 -12.964878 2446608 2446608 2446608 -0.017516839 0.0071368067 -0.018485481 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57552 ave 57552 max 57552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57552 Ave neighs/atom = 2877.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9911048e-07 -9.9885963e-07 -9.9885964e-07) to (5.3615317 5.3601856 5.3601856) with tilt (-1.7199388e-15 6.4862844e-15 6.6410433e-15) triclinic box = (-9.9911048e-07 -9.9911048e-07 -9.9885964e-07) to (5.3615317 5.3615317 5.3601856) with tilt (-1.7199388e-15 6.4862844e-15 6.6410433e-15) triclinic box = (-9.9911048e-07 -9.9911048e-07 -9.9911048e-07) to (5.3615317 5.3615317 5.3615317) with tilt (-1.7199388e-15 6.4862844e-15 6.6410433e-15) triclinic box = (-9.9911048e-07 -9.9911048e-07 -9.9911048e-07) to (5.3615317 5.3615317 5.3615317) with tilt (-1.7203707e-15 6.4862844e-15 6.6410433e-15) triclinic box = (-9.9911048e-07 -9.9911048e-07 -9.9911048e-07) to (5.3615317 5.3615317 5.3615317) with tilt (-1.7203707e-15 6.4879133e-15 6.6410433e-15) triclinic box = (-9.9911048e-07 -9.9911048e-07 -9.9911048e-07) to (5.3615317 5.3615317 5.3615317) with tilt (-1.7203707e-15 6.4879133e-15 6.642711e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381035 estimated absolute RMS force accuracy = 1.718415e-05 estimated relative force accuracy = 1.1933732e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0016463116 -12.963261 2442062.4 2442062.4 2442062.4 -0.0067849396 -0.018304324 -0.022262793 -12.963261 2442062.4 2442062.4 2442062.4 -0.0067849396 -0.018304324 -0.022262793 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57552 ave 57552 max 57552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57552 Ave neighs/atom = 2877.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9936132e-07 -9.9911048e-07 -9.9911048e-07) to (5.3628778 5.3615317 5.3615317) with tilt (-1.7203707e-15 6.4879133e-15 6.642711e-15) triclinic box = (-9.9936132e-07 -9.9936132e-07 -9.9911048e-07) to (5.3628778 5.3628778 5.3615317) with tilt (-1.7203707e-15 6.4879133e-15 6.642711e-15) triclinic box = (-9.9936132e-07 -9.9936132e-07 -9.9936132e-07) to (5.3628778 5.3628778 5.3628778) with tilt (-1.7203707e-15 6.4879133e-15 6.642711e-15) triclinic box = (-9.9936132e-07 -9.9936132e-07 -9.9936132e-07) to (5.3628778 5.3628778 5.3628778) with tilt (-1.7208027e-15 6.4879133e-15 6.642711e-15) triclinic box = (-9.9936132e-07 -9.9936132e-07 -9.9936132e-07) to (5.3628778 5.3628778 5.3628778) with tilt (-1.7208027e-15 6.4895422e-15 6.642711e-15) triclinic box = (-9.9936132e-07 -9.9936132e-07 -9.9936132e-07) to (5.3628778 5.3628778 5.3628778) with tilt (-1.7208027e-15 6.4895422e-15 6.6443788e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380779 estimated absolute RMS force accuracy = 1.7182223e-05 estimated relative force accuracy = 1.1932394e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.001657913 -12.961629 2437528.6 2437528.6 2437528.6 0.044059545 0.00017324302 -0.0013083817 -12.961629 2437528.6 2437528.6 2437528.6 0.044059545 0.00017324302 -0.0013083817 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 444.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57552 ave 57552 max 57552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57552 Ave neighs/atom = 2877.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9961217e-07 -9.9936132e-07 -9.9936132e-07) to (5.364224 5.3628778 5.3628778) with tilt (-1.7208027e-15 6.4895422e-15 6.6443788e-15) triclinic box = (-9.9961217e-07 -9.9961217e-07 -9.9936132e-07) to (5.364224 5.364224 5.3628778) with tilt (-1.7208027e-15 6.4895422e-15 6.6443788e-15) triclinic box = (-9.9961217e-07 -9.9961217e-07 -9.9961217e-07) to (5.364224 5.364224 5.364224) with tilt (-1.7208027e-15 6.4895422e-15 6.6443788e-15) triclinic box = (-9.9961217e-07 -9.9961217e-07 -9.9961217e-07) to (5.364224 5.364224 5.364224) with tilt (-1.7212346e-15 6.4895422e-15 6.6443788e-15) triclinic box = (-9.9961217e-07 -9.9961217e-07 -9.9961217e-07) to (5.364224 5.364224 5.364224) with tilt (-1.7212346e-15 6.4911711e-15 6.6443788e-15) triclinic box = (-9.9961217e-07 -9.9961217e-07 -9.9961217e-07) to (5.364224 5.364224 5.364224) with tilt (-1.7212346e-15 6.4911711e-15 6.6460466e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380523 estimated absolute RMS force accuracy = 1.7180298e-05 estimated relative force accuracy = 1.1931057e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0016650612 -12.960002 2432999.9 2433000 2433000 0.031009739 0.029705086 0.052876444 -12.960002 2432999.9 2433000 2433000 0.031009739 0.029705086 0.052876444 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57552 ave 57552 max 57552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57552 Ave neighs/atom = 2877.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.9986301e-07 -9.9961217e-07 -9.9961217e-07) to (5.3655701 5.364224 5.364224) with tilt (-1.7212346e-15 6.4911711e-15 6.6460466e-15) triclinic box = (-9.9986301e-07 -9.9986301e-07 -9.9961217e-07) to (5.3655701 5.3655701 5.364224) with tilt (-1.7212346e-15 6.4911711e-15 6.6460466e-15) triclinic box = (-9.9986301e-07 -9.9986301e-07 -9.9986301e-07) to (5.3655701 5.3655701 5.3655701) with tilt (-1.7212346e-15 6.4911711e-15 6.6460466e-15) triclinic box = (-9.9986301e-07 -9.9986301e-07 -9.9986301e-07) to (5.3655701 5.3655701 5.3655701) with tilt (-1.7216665e-15 6.4911711e-15 6.6460466e-15) triclinic box = (-9.9986301e-07 -9.9986301e-07 -9.9986301e-07) to (5.3655701 5.3655701 5.3655701) with tilt (-1.7216665e-15 6.4928e-15 6.6460466e-15) triclinic box = (-9.9986301e-07 -9.9986301e-07 -9.9986301e-07) to (5.3655701 5.3655701 5.3655701) with tilt (-1.7216665e-15 6.4928e-15 6.6477143e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380267 estimated absolute RMS force accuracy = 1.7178375e-05 estimated relative force accuracy = 1.1929721e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0016775811 -12.958387 2428481.4 2428481.4 2428481.4 0.0070399009 0.023500456 0.036663084 -12.958387 2428481.4 2428481.4 2428481.4 0.0070399009 0.023500456 0.036663084 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0001139e-06 -9.9986301e-07 -9.9986301e-07) to (5.3669162 5.3655701 5.3655701) with tilt (-1.7216665e-15 6.4928e-15 6.6477143e-15) triclinic box = (-1.0001139e-06 -1.0001139e-06 -9.9986301e-07) to (5.3669162 5.3669162 5.3655701) with tilt (-1.7216665e-15 6.4928e-15 6.6477143e-15) triclinic box = (-1.0001139e-06 -1.0001139e-06 -1.0001139e-06) to (5.3669162 5.3669162 5.3669162) with tilt (-1.7216665e-15 6.4928e-15 6.6477143e-15) triclinic box = (-1.0001139e-06 -1.0001139e-06 -1.0001139e-06) to (5.3669162 5.3669162 5.3669162) with tilt (-1.7220984e-15 6.4928e-15 6.6477143e-15) triclinic box = (-1.0001139e-06 -1.0001139e-06 -1.0001139e-06) to (5.3669162 5.3669162 5.3669162) with tilt (-1.7220984e-15 6.4944289e-15 6.6477143e-15) triclinic box = (-1.0001139e-06 -1.0001139e-06 -1.0001139e-06) to (5.3669162 5.3669162 5.3669162) with tilt (-1.7220984e-15 6.4944289e-15 6.6493821e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380011 estimated absolute RMS force accuracy = 1.7176454e-05 estimated relative force accuracy = 1.1928387e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0016853296 -12.956747 2423974.6 2423974.6 2423974.5 0.037852572 0.028936206 0.010789601 -12.956747 2423974.6 2423974.6 2423974.5 0.037852572 0.028936206 0.010789601 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0003647e-06 -1.0001139e-06 -1.0001139e-06) to (5.3682623 5.3669162 5.3669162) with tilt (-1.7220984e-15 6.4944289e-15 6.6493821e-15) triclinic box = (-1.0003647e-06 -1.0003647e-06 -1.0001139e-06) to (5.3682623 5.3682623 5.3669162) with tilt (-1.7220984e-15 6.4944289e-15 6.6493821e-15) triclinic box = (-1.0003647e-06 -1.0003647e-06 -1.0003647e-06) to (5.3682623 5.3682623 5.3682623) with tilt (-1.7220984e-15 6.4944289e-15 6.6493821e-15) triclinic box = (-1.0003647e-06 -1.0003647e-06 -1.0003647e-06) to (5.3682623 5.3682623 5.3682623) with tilt (-1.7225304e-15 6.4944289e-15 6.6493821e-15) triclinic box = (-1.0003647e-06 -1.0003647e-06 -1.0003647e-06) to (5.3682623 5.3682623 5.3682623) with tilt (-1.7225304e-15 6.4960578e-15 6.6493821e-15) triclinic box = (-1.0003647e-06 -1.0003647e-06 -1.0003647e-06) to (5.3682623 5.3682623 5.3682623) with tilt (-1.7225304e-15 6.4960578e-15 6.6510499e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379755 estimated absolute RMS force accuracy = 1.7174534e-05 estimated relative force accuracy = 1.1927054e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0016944824 -12.955117 2419476.2 2419476.3 2419476.2 0.028489338 0.051539572 0.042069039 -12.955117 2419476.2 2419476.3 2419476.2 0.028489338 0.051539572 0.042069039 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0006155e-06 -1.0003647e-06 -1.0003647e-06) to (5.3696084 5.3682623 5.3682623) with tilt (-1.7225304e-15 6.4960578e-15 6.6510499e-15) triclinic box = (-1.0006155e-06 -1.0006155e-06 -1.0003647e-06) to (5.3696084 5.3696084 5.3682623) with tilt (-1.7225304e-15 6.4960578e-15 6.6510499e-15) triclinic box = (-1.0006155e-06 -1.0006155e-06 -1.0006155e-06) to (5.3696084 5.3696084 5.3696084) with tilt (-1.7225304e-15 6.4960578e-15 6.6510499e-15) triclinic box = (-1.0006155e-06 -1.0006155e-06 -1.0006155e-06) to (5.3696084 5.3696084 5.3696084) with tilt (-1.7229623e-15 6.4960578e-15 6.6510499e-15) triclinic box = (-1.0006155e-06 -1.0006155e-06 -1.0006155e-06) to (5.3696084 5.3696084 5.3696084) with tilt (-1.7229623e-15 6.4976867e-15 6.6510499e-15) triclinic box = (-1.0006155e-06 -1.0006155e-06 -1.0006155e-06) to (5.3696084 5.3696084 5.3696084) with tilt (-1.7229623e-15 6.4976867e-15 6.6527176e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379499 estimated absolute RMS force accuracy = 1.7172616e-05 estimated relative force accuracy = 1.1925722e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017041156 -12.953489 2414985.8 2414985.8 2414985.8 0.041784917 0.014868142 0.048138469 -12.953489 2414985.8 2414985.8 2414985.8 0.041784917 0.014868142 0.048138469 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0008664e-06 -1.0006155e-06 -1.0006155e-06) to (5.3709545 5.3696084 5.3696084) with tilt (-1.7229623e-15 6.4976867e-15 6.6527176e-15) triclinic box = (-1.0008664e-06 -1.0008664e-06 -1.0006155e-06) to (5.3709545 5.3709545 5.3696084) with tilt (-1.7229623e-15 6.4976867e-15 6.6527176e-15) triclinic box = (-1.0008664e-06 -1.0008664e-06 -1.0008664e-06) to (5.3709545 5.3709545 5.3709545) with tilt (-1.7229623e-15 6.4976867e-15 6.6527176e-15) triclinic box = (-1.0008664e-06 -1.0008664e-06 -1.0008664e-06) to (5.3709545 5.3709545 5.3709545) with tilt (-1.7233942e-15 6.4976867e-15 6.6527176e-15) triclinic box = (-1.0008664e-06 -1.0008664e-06 -1.0008664e-06) to (5.3709545 5.3709545 5.3709545) with tilt (-1.7233942e-15 6.4993156e-15 6.6527176e-15) triclinic box = (-1.0008664e-06 -1.0008664e-06 -1.0008664e-06) to (5.3709545 5.3709545 5.3709545) with tilt (-1.7233942e-15 6.4993156e-15 6.6543854e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379243 estimated absolute RMS force accuracy = 1.71707e-05 estimated relative force accuracy = 1.1924391e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017143217 -12.951863 2410504.2 2410504.2 2410504.1 -0.0038623669 -0.0068999104 -0.019091487 -12.951863 2410504.2 2410504.2 2410504.1 -0.0038623669 -0.0068999104 -0.019091487 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57360 ave 57360 max 57360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57360 Ave neighs/atom = 2868 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0011172e-06 -1.0008664e-06 -1.0008664e-06) to (5.3723006 5.3709545 5.3709545) with tilt (-1.7233942e-15 6.4993156e-15 6.6543854e-15) triclinic box = (-1.0011172e-06 -1.0011172e-06 -1.0008664e-06) to (5.3723006 5.3723006 5.3709545) with tilt (-1.7233942e-15 6.4993156e-15 6.6543854e-15) triclinic box = (-1.0011172e-06 -1.0011172e-06 -1.0011172e-06) to (5.3723006 5.3723006 5.3723006) with tilt (-1.7233942e-15 6.4993156e-15 6.6543854e-15) triclinic box = (-1.0011172e-06 -1.0011172e-06 -1.0011172e-06) to (5.3723006 5.3723006 5.3723006) with tilt (-1.7238262e-15 6.4993156e-15 6.6543854e-15) triclinic box = (-1.0011172e-06 -1.0011172e-06 -1.0011172e-06) to (5.3723006 5.3723006 5.3723006) with tilt (-1.7238262e-15 6.5009445e-15 6.6543854e-15) triclinic box = (-1.0011172e-06 -1.0011172e-06 -1.0011172e-06) to (5.3723006 5.3723006 5.3723006) with tilt (-1.7238262e-15 6.5009445e-15 6.6560532e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378988 estimated absolute RMS force accuracy = 1.7168786e-05 estimated relative force accuracy = 1.1923062e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017222279 -12.950217 2406033.9 2406034 2406033.9 -0.029102111 0.008014286 -0.040032595 -12.950217 2406033.9 2406034 2406033.9 -0.029102111 0.008014286 -0.040032595 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0013681e-06 -1.0011172e-06 -1.0011172e-06) to (5.3736467 5.3723006 5.3723006) with tilt (-1.7238262e-15 6.5009445e-15 6.6560532e-15) triclinic box = (-1.0013681e-06 -1.0013681e-06 -1.0011172e-06) to (5.3736467 5.3736467 5.3723006) with tilt (-1.7238262e-15 6.5009445e-15 6.6560532e-15) triclinic box = (-1.0013681e-06 -1.0013681e-06 -1.0013681e-06) to (5.3736467 5.3736467 5.3736467) with tilt (-1.7238262e-15 6.5009445e-15 6.6560532e-15) triclinic box = (-1.0013681e-06 -1.0013681e-06 -1.0013681e-06) to (5.3736467 5.3736467 5.3736467) with tilt (-1.7242581e-15 6.5009445e-15 6.6560532e-15) triclinic box = (-1.0013681e-06 -1.0013681e-06 -1.0013681e-06) to (5.3736467 5.3736467 5.3736467) with tilt (-1.7242581e-15 6.5025734e-15 6.6560532e-15) triclinic box = (-1.0013681e-06 -1.0013681e-06 -1.0013681e-06) to (5.3736467 5.3736467 5.3736467) with tilt (-1.7242581e-15 6.5025734e-15 6.6577209e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378732 estimated absolute RMS force accuracy = 1.7166873e-05 estimated relative force accuracy = 1.1921733e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.001731541 -12.94858 2401571.6 2401571.6 2401571.6 0.025876884 -0.050227443 0.038478659 -12.94858 2401571.6 2401571.6 2401571.6 0.025876884 -0.050227443 0.038478659 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0016189e-06 -1.0013681e-06 -1.0013681e-06) to (5.3749928 5.3736467 5.3736467) with tilt (-1.7242581e-15 6.5025734e-15 6.6577209e-15) triclinic box = (-1.0016189e-06 -1.0016189e-06 -1.0013681e-06) to (5.3749928 5.3749928 5.3736467) with tilt (-1.7242581e-15 6.5025734e-15 6.6577209e-15) triclinic box = (-1.0016189e-06 -1.0016189e-06 -1.0016189e-06) to (5.3749928 5.3749928 5.3749928) with tilt (-1.7242581e-15 6.5025734e-15 6.6577209e-15) triclinic box = (-1.0016189e-06 -1.0016189e-06 -1.0016189e-06) to (5.3749928 5.3749928 5.3749928) with tilt (-1.72469e-15 6.5025734e-15 6.6577209e-15) triclinic box = (-1.0016189e-06 -1.0016189e-06 -1.0016189e-06) to (5.3749928 5.3749928 5.3749928) with tilt (-1.72469e-15 6.5042023e-15 6.6577209e-15) triclinic box = (-1.0016189e-06 -1.0016189e-06 -1.0016189e-06) to (5.3749928 5.3749928 5.3749928) with tilt (-1.72469e-15 6.5042023e-15 6.6593887e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378477 estimated absolute RMS force accuracy = 1.7164962e-05 estimated relative force accuracy = 1.1920406e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017393382 -12.94694 2397120.2 2397120.2 2397120.2 -0.00011063314 0.048429995 0.048221576 -12.94694 2397120.2 2397120.2 2397120.2 -0.00011063314 0.048429995 0.048221576 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0018698e-06 -1.0016189e-06 -1.0016189e-06) to (5.3763389 5.3749928 5.3749928) with tilt (-1.72469e-15 6.5042023e-15 6.6593887e-15) triclinic box = (-1.0018698e-06 -1.0018698e-06 -1.0016189e-06) to (5.3763389 5.3763389 5.3749928) with tilt (-1.72469e-15 6.5042023e-15 6.6593887e-15) triclinic box = (-1.0018698e-06 -1.0018698e-06 -1.0018698e-06) to (5.3763389 5.3763389 5.3763389) with tilt (-1.72469e-15 6.5042023e-15 6.6593887e-15) triclinic box = (-1.0018698e-06 -1.0018698e-06 -1.0018698e-06) to (5.3763389 5.3763389 5.3763389) with tilt (-1.7251219e-15 6.5042023e-15 6.6593887e-15) triclinic box = (-1.0018698e-06 -1.0018698e-06 -1.0018698e-06) to (5.3763389 5.3763389 5.3763389) with tilt (-1.7251219e-15 6.5058312e-15 6.6593887e-15) triclinic box = (-1.0018698e-06 -1.0018698e-06 -1.0018698e-06) to (5.3763389 5.3763389 5.3763389) with tilt (-1.7251219e-15 6.5058312e-15 6.6610565e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378221 estimated absolute RMS force accuracy = 1.7163052e-05 estimated relative force accuracy = 1.191908e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017514711 -12.945305 2392675.2 2392675.1 2392675.2 0.010150528 -0.048102446 -0.0015000031 -12.945305 2392675.2 2392675.1 2392675.2 0.010150528 -0.048102446 -0.0015000031 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0021206e-06 -1.0018698e-06 -1.0018698e-06) to (5.377685 5.3763389 5.3763389) with tilt (-1.7251219e-15 6.5058312e-15 6.6610565e-15) triclinic box = (-1.0021206e-06 -1.0021206e-06 -1.0018698e-06) to (5.377685 5.377685 5.3763389) with tilt (-1.7251219e-15 6.5058312e-15 6.6610565e-15) triclinic box = (-1.0021206e-06 -1.0021206e-06 -1.0021206e-06) to (5.377685 5.377685 5.377685) with tilt (-1.7251219e-15 6.5058312e-15 6.6610565e-15) triclinic box = (-1.0021206e-06 -1.0021206e-06 -1.0021206e-06) to (5.377685 5.377685 5.377685) with tilt (-1.7255539e-15 6.5058312e-15 6.6610565e-15) triclinic box = (-1.0021206e-06 -1.0021206e-06 -1.0021206e-06) to (5.377685 5.377685 5.377685) with tilt (-1.7255539e-15 6.5074601e-15 6.6610565e-15) triclinic box = (-1.0021206e-06 -1.0021206e-06 -1.0021206e-06) to (5.377685 5.377685 5.377685) with tilt (-1.7255539e-15 6.5074601e-15 6.6627242e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377966 estimated absolute RMS force accuracy = 1.7161145e-05 estimated relative force accuracy = 1.1917755e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017580932 -12.943652 2388240.3 2388240.2 2388240.3 -0.00045904729 0.01615016 -0.0024053319 -12.943652 2388240.3 2388240.2 2388240.3 -0.00045904729 0.01615016 -0.0024053319 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0023714e-06 -1.0021206e-06 -1.0021206e-06) to (5.3790311 5.377685 5.377685) with tilt (-1.7255539e-15 6.5074601e-15 6.6627242e-15) triclinic box = (-1.0023714e-06 -1.0023714e-06 -1.0021206e-06) to (5.3790311 5.3790311 5.377685) with tilt (-1.7255539e-15 6.5074601e-15 6.6627242e-15) triclinic box = (-1.0023714e-06 -1.0023714e-06 -1.0023714e-06) to (5.3790311 5.3790311 5.3790311) with tilt (-1.7255539e-15 6.5074601e-15 6.6627242e-15) triclinic box = (-1.0023714e-06 -1.0023714e-06 -1.0023714e-06) to (5.3790311 5.3790311 5.3790311) with tilt (-1.7259858e-15 6.5074601e-15 6.6627242e-15) triclinic box = (-1.0023714e-06 -1.0023714e-06 -1.0023714e-06) to (5.3790311 5.3790311 5.3790311) with tilt (-1.7259858e-15 6.509089e-15 6.6627242e-15) triclinic box = (-1.0023714e-06 -1.0023714e-06 -1.0023714e-06) to (5.3790311 5.3790311 5.3790311) with tilt (-1.7259858e-15 6.509089e-15 6.664392e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837771 estimated absolute RMS force accuracy = 1.7159239e-05 estimated relative force accuracy = 1.1916432e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.001765063 -12.942014 2383814.1 2383814.1 2383814.2 0.00053410804 -0.0061706844 0.00049864094 -12.942014 2383814.1 2383814.1 2383814.2 0.00053410804 -0.0061706844 0.00049864094 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57168 ave 57168 max 57168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57168 Ave neighs/atom = 2858.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0026223e-06 -1.0023714e-06 -1.0023714e-06) to (5.3803772 5.3790311 5.3790311) with tilt (-1.7259858e-15 6.509089e-15 6.664392e-15) triclinic box = (-1.0026223e-06 -1.0026223e-06 -1.0023714e-06) to (5.3803772 5.3803772 5.3790311) with tilt (-1.7259858e-15 6.509089e-15 6.664392e-15) triclinic box = (-1.0026223e-06 -1.0026223e-06 -1.0026223e-06) to (5.3803772 5.3803772 5.3803772) with tilt (-1.7259858e-15 6.509089e-15 6.664392e-15) triclinic box = (-1.0026223e-06 -1.0026223e-06 -1.0026223e-06) to (5.3803772 5.3803772 5.3803772) with tilt (-1.7264177e-15 6.509089e-15 6.664392e-15) triclinic box = (-1.0026223e-06 -1.0026223e-06 -1.0026223e-06) to (5.3803772 5.3803772 5.3803772) with tilt (-1.7264177e-15 6.5107179e-15 6.664392e-15) triclinic box = (-1.0026223e-06 -1.0026223e-06 -1.0026223e-06) to (5.3803772 5.3803772 5.3803772) with tilt (-1.7264177e-15 6.5107179e-15 6.6660598e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377455 estimated absolute RMS force accuracy = 1.7157334e-05 estimated relative force accuracy = 1.1915109e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017752983 -12.940364 2379398.7 2379398.8 2379398.7 -0.0023619921 -0.0022037668 0.019320466 -12.940364 2379398.7 2379398.8 2379398.7 -0.0023619921 -0.0022037668 0.019320466 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57072 ave 57072 max 57072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57072 Ave neighs/atom = 2853.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0028731e-06 -1.0026223e-06 -1.0026223e-06) to (5.3817233 5.3803772 5.3803772) with tilt (-1.7264177e-15 6.5107179e-15 6.6660598e-15) triclinic box = (-1.0028731e-06 -1.0028731e-06 -1.0026223e-06) to (5.3817233 5.3817233 5.3803772) with tilt (-1.7264177e-15 6.5107179e-15 6.6660598e-15) triclinic box = (-1.0028731e-06 -1.0028731e-06 -1.0028731e-06) to (5.3817233 5.3817233 5.3817233) with tilt (-1.7264177e-15 6.5107179e-15 6.6660598e-15) triclinic box = (-1.0028731e-06 -1.0028731e-06 -1.0028731e-06) to (5.3817233 5.3817233 5.3817233) with tilt (-1.7268497e-15 6.5107179e-15 6.6660598e-15) triclinic box = (-1.0028731e-06 -1.0028731e-06 -1.0028731e-06) to (5.3817233 5.3817233 5.3817233) with tilt (-1.7268497e-15 6.5123468e-15 6.6660598e-15) triclinic box = (-1.0028731e-06 -1.0028731e-06 -1.0028731e-06) to (5.3817233 5.3817233 5.3817233) with tilt (-1.7268497e-15 6.5123468e-15 6.6677275e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183772 estimated absolute RMS force accuracy = 1.7155432e-05 estimated relative force accuracy = 1.1913788e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017790407 -12.938722 2374987.6 2374987.7 2374987.6 0.038752317 0.035090071 0.062528456 -12.938722 2374987.6 2374987.7 2374987.6 0.038752317 0.035090071 0.062528456 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57072 ave 57072 max 57072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57072 Ave neighs/atom = 2853.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.003124e-06 -1.0028731e-06 -1.0028731e-06) to (5.3830694 5.3817233 5.3817233) with tilt (-1.7268497e-15 6.5123468e-15 6.6677275e-15) triclinic box = (-1.003124e-06 -1.003124e-06 -1.0028731e-06) to (5.3830694 5.3830694 5.3817233) with tilt (-1.7268497e-15 6.5123468e-15 6.6677275e-15) triclinic box = (-1.003124e-06 -1.003124e-06 -1.003124e-06) to (5.3830694 5.3830694 5.3830694) with tilt (-1.7268497e-15 6.5123468e-15 6.6677275e-15) triclinic box = (-1.003124e-06 -1.003124e-06 -1.003124e-06) to (5.3830694 5.3830694 5.3830694) with tilt (-1.7272816e-15 6.5123468e-15 6.6677275e-15) triclinic box = (-1.003124e-06 -1.003124e-06 -1.003124e-06) to (5.3830694 5.3830694 5.3830694) with tilt (-1.7272816e-15 6.5139757e-15 6.6677275e-15) triclinic box = (-1.003124e-06 -1.003124e-06 -1.003124e-06) to (5.3830694 5.3830694 5.3830694) with tilt (-1.7272816e-15 6.5139757e-15 6.6693953e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376945 estimated absolute RMS force accuracy = 1.7153531e-05 estimated relative force accuracy = 1.1912468e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017859857 -12.93707 2370589.2 2370589.3 2370589.2 0.016389579 0.022434435 0.018548386 -12.93707 2370589.2 2370589.3 2370589.2 0.016389579 0.022434435 0.018548386 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0033748e-06 -1.003124e-06 -1.003124e-06) to (5.3844155 5.3830694 5.3830694) with tilt (-1.7272816e-15 6.5139757e-15 6.6693953e-15) triclinic box = (-1.0033748e-06 -1.0033748e-06 -1.003124e-06) to (5.3844155 5.3844155 5.3830694) with tilt (-1.7272816e-15 6.5139757e-15 6.6693953e-15) triclinic box = (-1.0033748e-06 -1.0033748e-06 -1.0033748e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7272816e-15 6.5139757e-15 6.6693953e-15) triclinic box = (-1.0033748e-06 -1.0033748e-06 -1.0033748e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7277135e-15 6.5139757e-15 6.6693953e-15) triclinic box = (-1.0033748e-06 -1.0033748e-06 -1.0033748e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7277135e-15 6.5156046e-15 6.6693953e-15) triclinic box = (-1.0033748e-06 -1.0033748e-06 -1.0033748e-06) to (5.3844155 5.3844155 5.3844155) with tilt (-1.7277135e-15 6.5156046e-15 6.6710631e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837669 estimated absolute RMS force accuracy = 1.7151631e-05 estimated relative force accuracy = 1.1911149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0017966983 -12.935414 2366198 2366198.1 2366198 0.018881454 0.0042334635 0.022535359 -12.935414 2366198 2366198.1 2366198 0.018881454 0.0042334635 0.022535359 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0036257e-06 -1.0033748e-06 -1.0033748e-06) to (5.3857616 5.3844155 5.3844155) with tilt (-1.7277135e-15 6.5156046e-15 6.6710631e-15) triclinic box = (-1.0036257e-06 -1.0036257e-06 -1.0033748e-06) to (5.3857616 5.3857616 5.3844155) with tilt (-1.7277135e-15 6.5156046e-15 6.6710631e-15) triclinic box = (-1.0036257e-06 -1.0036257e-06 -1.0036257e-06) to (5.3857616 5.3857616 5.3857616) with tilt (-1.7277135e-15 6.5156046e-15 6.6710631e-15) triclinic box = (-1.0036257e-06 -1.0036257e-06 -1.0036257e-06) to (5.3857616 5.3857616 5.3857616) with tilt (-1.7281454e-15 6.5156046e-15 6.6710631e-15) triclinic box = (-1.0036257e-06 -1.0036257e-06 -1.0036257e-06) to (5.3857616 5.3857616 5.3857616) with tilt (-1.7281454e-15 6.5172335e-15 6.6710631e-15) triclinic box = (-1.0036257e-06 -1.0036257e-06 -1.0036257e-06) to (5.3857616 5.3857616 5.3857616) with tilt (-1.7281454e-15 6.5172335e-15 6.6727308e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376435 estimated absolute RMS force accuracy = 1.7149734e-05 estimated relative force accuracy = 1.1909831e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018051629 -12.933768 2361814.9 2361814.9 2361814.9 0.032787076 0.012034341 0.04598048 -12.933768 2361814.9 2361814.9 2361814.9 0.032787076 0.012034341 0.04598048 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0038765e-06 -1.0036257e-06 -1.0036257e-06) to (5.3871077 5.3857616 5.3857616) with tilt (-1.7281454e-15 6.5172335e-15 6.6727308e-15) triclinic box = (-1.0038765e-06 -1.0038765e-06 -1.0036257e-06) to (5.3871077 5.3871077 5.3857616) with tilt (-1.7281454e-15 6.5172335e-15 6.6727308e-15) triclinic box = (-1.0038765e-06 -1.0038765e-06 -1.0038765e-06) to (5.3871077 5.3871077 5.3871077) with tilt (-1.7281454e-15 6.5172335e-15 6.6727308e-15) triclinic box = (-1.0038765e-06 -1.0038765e-06 -1.0038765e-06) to (5.3871077 5.3871077 5.3871077) with tilt (-1.7285774e-15 6.5172335e-15 6.6727308e-15) triclinic box = (-1.0038765e-06 -1.0038765e-06 -1.0038765e-06) to (5.3871077 5.3871077 5.3871077) with tilt (-1.7285774e-15 6.5188624e-15 6.6727308e-15) triclinic box = (-1.0038765e-06 -1.0038765e-06 -1.0038765e-06) to (5.3871077 5.3871077 5.3871077) with tilt (-1.7285774e-15 6.5188624e-15 6.6743986e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837618 estimated absolute RMS force accuracy = 1.7147838e-05 estimated relative force accuracy = 1.1908514e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018119382 -12.932116 2357442.2 2357442.2 2357442.2 -0.010182487 0.013038036 -0.0050842385 -12.932116 2357442.2 2357442.2 2357442.2 -0.010182487 0.013038036 -0.0050842385 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0041274e-06 -1.0038765e-06 -1.0038765e-06) to (5.3884538 5.3871077 5.3871077) with tilt (-1.7285774e-15 6.5188624e-15 6.6743986e-15) triclinic box = (-1.0041274e-06 -1.0041274e-06 -1.0038765e-06) to (5.3884538 5.3884538 5.3871077) with tilt (-1.7285774e-15 6.5188624e-15 6.6743986e-15) triclinic box = (-1.0041274e-06 -1.0041274e-06 -1.0041274e-06) to (5.3884538 5.3884538 5.3884538) with tilt (-1.7285774e-15 6.5188624e-15 6.6743986e-15) triclinic box = (-1.0041274e-06 -1.0041274e-06 -1.0041274e-06) to (5.3884538 5.3884538 5.3884538) with tilt (-1.7290093e-15 6.5188624e-15 6.6743986e-15) triclinic box = (-1.0041274e-06 -1.0041274e-06 -1.0041274e-06) to (5.3884538 5.3884538 5.3884538) with tilt (-1.7290093e-15 6.5204913e-15 6.6743986e-15) triclinic box = (-1.0041274e-06 -1.0041274e-06 -1.0041274e-06) to (5.3884538 5.3884538 5.3884538) with tilt (-1.7290093e-15 6.5204913e-15 6.6760664e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375925 estimated absolute RMS force accuracy = 1.7145944e-05 estimated relative force accuracy = 1.1907199e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018204471 -12.93045 2353078.2 2353078.3 2353078.3 0.026387218 0.010382451 0.038756988 -12.93045 2353078.2 2353078.3 2353078.3 0.026387218 0.010382451 0.038756988 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0043782e-06 -1.0041274e-06 -1.0041274e-06) to (5.3897999 5.3884538 5.3884538) with tilt (-1.7290093e-15 6.5204913e-15 6.6760664e-15) triclinic box = (-1.0043782e-06 -1.0043782e-06 -1.0041274e-06) to (5.3897999 5.3897999 5.3884538) with tilt (-1.7290093e-15 6.5204913e-15 6.6760664e-15) triclinic box = (-1.0043782e-06 -1.0043782e-06 -1.0043782e-06) to (5.3897999 5.3897999 5.3897999) with tilt (-1.7290093e-15 6.5204913e-15 6.6760664e-15) triclinic box = (-1.0043782e-06 -1.0043782e-06 -1.0043782e-06) to (5.3897999 5.3897999 5.3897999) with tilt (-1.7294412e-15 6.5204913e-15 6.6760664e-15) triclinic box = (-1.0043782e-06 -1.0043782e-06 -1.0043782e-06) to (5.3897999 5.3897999 5.3897999) with tilt (-1.7294412e-15 6.5221202e-15 6.6760664e-15) triclinic box = (-1.0043782e-06 -1.0043782e-06 -1.0043782e-06) to (5.3897999 5.3897999 5.3897999) with tilt (-1.7294412e-15 6.5221202e-15 6.6777341e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837567 estimated absolute RMS force accuracy = 1.7144051e-05 estimated relative force accuracy = 1.1905885e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018258528 -12.928791 2348722.5 2348722.5 2348722.6 -0.028298384 -0.027198667 -0.024146452 -12.928791 2348722.5 2348722.5 2348722.6 -0.028298384 -0.027198667 -0.024146452 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56880 ave 56880 max 56880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56880 Ave neighs/atom = 2844 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.004629e-06 -1.0043782e-06 -1.0043782e-06) to (5.391146 5.3897999 5.3897999) with tilt (-1.7294412e-15 6.5221202e-15 6.6777341e-15) triclinic box = (-1.004629e-06 -1.004629e-06 -1.0043782e-06) to (5.391146 5.391146 5.3897999) with tilt (-1.7294412e-15 6.5221202e-15 6.6777341e-15) triclinic box = (-1.004629e-06 -1.004629e-06 -1.004629e-06) to (5.391146 5.391146 5.391146) with tilt (-1.7294412e-15 6.5221202e-15 6.6777341e-15) triclinic box = (-1.004629e-06 -1.004629e-06 -1.004629e-06) to (5.391146 5.391146 5.391146) with tilt (-1.7298732e-15 6.5221202e-15 6.6777341e-15) triclinic box = (-1.004629e-06 -1.004629e-06 -1.004629e-06) to (5.391146 5.391146 5.391146) with tilt (-1.7298732e-15 6.5237491e-15 6.6777341e-15) triclinic box = (-1.004629e-06 -1.004629e-06 -1.004629e-06) to (5.391146 5.391146 5.391146) with tilt (-1.7298732e-15 6.5237491e-15 6.6794019e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375415 estimated absolute RMS force accuracy = 1.714216e-05 estimated relative force accuracy = 1.1904572e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018353378 -12.927141 2344374.8 2344374.8 2344374.7 -0.028406479 0.00095960696 0.01220592 -12.927141 2344374.8 2344374.8 2344374.7 -0.028406479 0.00095960696 0.01220592 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56784 ave 56784 max 56784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56784 Ave neighs/atom = 2839.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0048799e-06 -1.004629e-06 -1.004629e-06) to (5.3924921 5.391146 5.391146) with tilt (-1.7298732e-15 6.5237491e-15 6.6794019e-15) triclinic box = (-1.0048799e-06 -1.0048799e-06 -1.004629e-06) to (5.3924921 5.3924921 5.391146) with tilt (-1.7298732e-15 6.5237491e-15 6.6794019e-15) triclinic box = (-1.0048799e-06 -1.0048799e-06 -1.0048799e-06) to (5.3924921 5.3924921 5.3924921) with tilt (-1.7298732e-15 6.5237491e-15 6.6794019e-15) triclinic box = (-1.0048799e-06 -1.0048799e-06 -1.0048799e-06) to (5.3924921 5.3924921 5.3924921) with tilt (-1.7303051e-15 6.5237491e-15 6.6794019e-15) triclinic box = (-1.0048799e-06 -1.0048799e-06 -1.0048799e-06) to (5.3924921 5.3924921 5.3924921) with tilt (-1.7303051e-15 6.525378e-15 6.6794019e-15) triclinic box = (-1.0048799e-06 -1.0048799e-06 -1.0048799e-06) to (5.3924921 5.3924921 5.3924921) with tilt (-1.7303051e-15 6.525378e-15 6.6810697e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837516 estimated absolute RMS force accuracy = 1.7140271e-05 estimated relative force accuracy = 1.190326e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.001843133 -12.92547 2340037.5 2340037.5 2340037.5 -0.0099397109 0.024814172 -0.009003013 -12.92547 2340037.5 2340037.5 2340037.5 -0.0099397109 0.024814172 -0.009003013 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56784 ave 56784 max 56784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56784 Ave neighs/atom = 2839.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0051307e-06 -1.0048799e-06 -1.0048799e-06) to (5.3938382 5.3924921 5.3924921) with tilt (-1.7303051e-15 6.525378e-15 6.6810697e-15) triclinic box = (-1.0051307e-06 -1.0051307e-06 -1.0048799e-06) to (5.3938382 5.3938382 5.3924921) with tilt (-1.7303051e-15 6.525378e-15 6.6810697e-15) triclinic box = (-1.0051307e-06 -1.0051307e-06 -1.0051307e-06) to (5.3938382 5.3938382 5.3938382) with tilt (-1.7303051e-15 6.525378e-15 6.6810697e-15) triclinic box = (-1.0051307e-06 -1.0051307e-06 -1.0051307e-06) to (5.3938382 5.3938382 5.3938382) with tilt (-1.730737e-15 6.525378e-15 6.6810697e-15) triclinic box = (-1.0051307e-06 -1.0051307e-06 -1.0051307e-06) to (5.3938382 5.3938382 5.3938382) with tilt (-1.730737e-15 6.5270069e-15 6.6810697e-15) triclinic box = (-1.0051307e-06 -1.0051307e-06 -1.0051307e-06) to (5.3938382 5.3938382 5.3938382) with tilt (-1.730737e-15 6.5270069e-15 6.6827374e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374906 estimated absolute RMS force accuracy = 1.7138384e-05 estimated relative force accuracy = 1.1901949e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018464442 -12.923817 2335707 2335707 2335707 0.027747004 0.025123656 0.023262394 -12.923817 2335707 2335707 2335707 0.027747004 0.025123656 0.023262394 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56592 ave 56592 max 56592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56592 Ave neighs/atom = 2829.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0053816e-06 -1.0051307e-06 -1.0051307e-06) to (5.3951843 5.3938382 5.3938382) with tilt (-1.730737e-15 6.5270069e-15 6.6827374e-15) triclinic box = (-1.0053816e-06 -1.0053816e-06 -1.0051307e-06) to (5.3951843 5.3951843 5.3938382) with tilt (-1.730737e-15 6.5270069e-15 6.6827374e-15) triclinic box = (-1.0053816e-06 -1.0053816e-06 -1.0053816e-06) to (5.3951843 5.3951843 5.3951843) with tilt (-1.730737e-15 6.5270069e-15 6.6827374e-15) triclinic box = (-1.0053816e-06 -1.0053816e-06 -1.0053816e-06) to (5.3951843 5.3951843 5.3951843) with tilt (-1.7311689e-15 6.5270069e-15 6.6827374e-15) triclinic box = (-1.0053816e-06 -1.0053816e-06 -1.0053816e-06) to (5.3951843 5.3951843 5.3951843) with tilt (-1.7311689e-15 6.5286358e-15 6.6827374e-15) triclinic box = (-1.0053816e-06 -1.0053816e-06 -1.0053816e-06) to (5.3951843 5.3951843 5.3951843) with tilt (-1.7311689e-15 6.5286358e-15 6.6844052e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374651 estimated absolute RMS force accuracy = 1.7136498e-05 estimated relative force accuracy = 1.1900639e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018573094 -12.922137 2331387.7 2331387.7 2331387.6 -0.021215671 0.0037445344 0.046595697 -12.922137 2331387.7 2331387.7 2331387.6 -0.021215671 0.0037445344 0.046595697 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56592 ave 56592 max 56592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56592 Ave neighs/atom = 2829.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0056324e-06 -1.0053816e-06 -1.0053816e-06) to (5.3965304 5.3951843 5.3951843) with tilt (-1.7311689e-15 6.5286358e-15 6.6844052e-15) triclinic box = (-1.0056324e-06 -1.0056324e-06 -1.0053816e-06) to (5.3965304 5.3965304 5.3951843) with tilt (-1.7311689e-15 6.5286358e-15 6.6844052e-15) triclinic box = (-1.0056324e-06 -1.0056324e-06 -1.0056324e-06) to (5.3965304 5.3965304 5.3965304) with tilt (-1.7311689e-15 6.5286358e-15 6.6844052e-15) triclinic box = (-1.0056324e-06 -1.0056324e-06 -1.0056324e-06) to (5.3965304 5.3965304 5.3965304) with tilt (-1.7316009e-15 6.5286358e-15 6.6844052e-15) triclinic box = (-1.0056324e-06 -1.0056324e-06 -1.0056324e-06) to (5.3965304 5.3965304 5.3965304) with tilt (-1.7316009e-15 6.5302647e-15 6.6844052e-15) triclinic box = (-1.0056324e-06 -1.0056324e-06 -1.0056324e-06) to (5.3965304 5.3965304 5.3965304) with tilt (-1.7316009e-15 6.5302647e-15 6.686073e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374396 estimated absolute RMS force accuracy = 1.7134614e-05 estimated relative force accuracy = 1.1899331e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.001861883 -12.920484 2327074.1 2327074.2 2327074.2 0.024174062 0.01974326 0.018370899 -12.920484 2327074.1 2327074.2 2327074.2 0.024174062 0.01974326 0.018370899 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56592 ave 56592 max 56592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56592 Ave neighs/atom = 2829.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0058833e-06 -1.0056324e-06 -1.0056324e-06) to (5.3978765 5.3965304 5.3965304) with tilt (-1.7316009e-15 6.5302647e-15 6.686073e-15) triclinic box = (-1.0058833e-06 -1.0058833e-06 -1.0056324e-06) to (5.3978765 5.3978765 5.3965304) with tilt (-1.7316009e-15 6.5302647e-15 6.686073e-15) triclinic box = (-1.0058833e-06 -1.0058833e-06 -1.0058833e-06) to (5.3978765 5.3978765 5.3978765) with tilt (-1.7316009e-15 6.5302647e-15 6.686073e-15) triclinic box = (-1.0058833e-06 -1.0058833e-06 -1.0058833e-06) to (5.3978765 5.3978765 5.3978765) with tilt (-1.7320328e-15 6.5302647e-15 6.686073e-15) triclinic box = (-1.0058833e-06 -1.0058833e-06 -1.0058833e-06) to (5.3978765 5.3978765 5.3978765) with tilt (-1.7320328e-15 6.5318936e-15 6.686073e-15) triclinic box = (-1.0058833e-06 -1.0058833e-06 -1.0058833e-06) to (5.3978765 5.3978765 5.3978765) with tilt (-1.7320328e-15 6.5318936e-15 6.6877407e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374142 estimated absolute RMS force accuracy = 1.7132731e-05 estimated relative force accuracy = 1.1898024e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018685098 -12.918804 2322772.5 2322772.5 2322772.5 -0.0059920301 -0.0061122182 0.016411771 -12.918804 2322772.5 2322772.5 2322772.5 -0.0059920301 -0.0061122182 0.016411771 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56496 ave 56496 max 56496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56496 Ave neighs/atom = 2824.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0061341e-06 -1.0058833e-06 -1.0058833e-06) to (5.3992227 5.3978765 5.3978765) with tilt (-1.7320328e-15 6.5318936e-15 6.6877407e-15) triclinic box = (-1.0061341e-06 -1.0061341e-06 -1.0058833e-06) to (5.3992227 5.3992227 5.3978765) with tilt (-1.7320328e-15 6.5318936e-15 6.6877407e-15) triclinic box = (-1.0061341e-06 -1.0061341e-06 -1.0061341e-06) to (5.3992227 5.3992227 5.3992227) with tilt (-1.7320328e-15 6.5318936e-15 6.6877407e-15) triclinic box = (-1.0061341e-06 -1.0061341e-06 -1.0061341e-06) to (5.3992227 5.3992227 5.3992227) with tilt (-1.7324647e-15 6.5318936e-15 6.6877407e-15) triclinic box = (-1.0061341e-06 -1.0061341e-06 -1.0061341e-06) to (5.3992227 5.3992227 5.3992227) with tilt (-1.7324647e-15 6.5335225e-15 6.6877407e-15) triclinic box = (-1.0061341e-06 -1.0061341e-06 -1.0061341e-06) to (5.3992227 5.3992227 5.3992227) with tilt (-1.7324647e-15 6.5335225e-15 6.6894085e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373887 estimated absolute RMS force accuracy = 1.7130851e-05 estimated relative force accuracy = 1.1896717e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018774619 -12.917138 2318477.3 2318477.3 2318477.4 -0.0054554038 -0.00750309 0.00054894886 -12.917138 2318477.3 2318477.3 2318477.4 -0.0054554038 -0.00750309 0.00054894886 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56496 ave 56496 max 56496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56496 Ave neighs/atom = 2824.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0063849e-06 -1.0061341e-06 -1.0061341e-06) to (5.4005688 5.3992227 5.3992227) with tilt (-1.7324647e-15 6.5335225e-15 6.6894085e-15) triclinic box = (-1.0063849e-06 -1.0063849e-06 -1.0061341e-06) to (5.4005688 5.4005688 5.3992227) with tilt (-1.7324647e-15 6.5335225e-15 6.6894085e-15) triclinic box = (-1.0063849e-06 -1.0063849e-06 -1.0063849e-06) to (5.4005688 5.4005688 5.4005688) with tilt (-1.7324647e-15 6.5335225e-15 6.6894085e-15) triclinic box = (-1.0063849e-06 -1.0063849e-06 -1.0063849e-06) to (5.4005688 5.4005688 5.4005688) with tilt (-1.7328967e-15 6.5335225e-15 6.6894085e-15) triclinic box = (-1.0063849e-06 -1.0063849e-06 -1.0063849e-06) to (5.4005688 5.4005688 5.4005688) with tilt (-1.7328967e-15 6.5351514e-15 6.6894085e-15) triclinic box = (-1.0063849e-06 -1.0063849e-06 -1.0063849e-06) to (5.4005688 5.4005688 5.4005688) with tilt (-1.7328967e-15 6.5351514e-15 6.6910762e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373633 estimated absolute RMS force accuracy = 1.7128972e-05 estimated relative force accuracy = 1.1895412e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018877218 -12.915475 2314190 2314189.9 2314189.9 0.018811648 0.0095972927 -0.013053785 -12.915475 2314190 2314189.9 2314189.9 0.018811648 0.0095972927 -0.013053785 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56496 ave 56496 max 56496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56496 Ave neighs/atom = 2824.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0066358e-06 -1.0063849e-06 -1.0063849e-06) to (5.4019149 5.4005688 5.4005688) with tilt (-1.7328967e-15 6.5351514e-15 6.6910762e-15) triclinic box = (-1.0066358e-06 -1.0066358e-06 -1.0063849e-06) to (5.4019149 5.4019149 5.4005688) with tilt (-1.7328967e-15 6.5351514e-15 6.6910762e-15) triclinic box = (-1.0066358e-06 -1.0066358e-06 -1.0066358e-06) to (5.4019149 5.4019149 5.4019149) with tilt (-1.7328967e-15 6.5351514e-15 6.6910762e-15) triclinic box = (-1.0066358e-06 -1.0066358e-06 -1.0066358e-06) to (5.4019149 5.4019149 5.4019149) with tilt (-1.7333286e-15 6.5351514e-15 6.6910762e-15) triclinic box = (-1.0066358e-06 -1.0066358e-06 -1.0066358e-06) to (5.4019149 5.4019149 5.4019149) with tilt (-1.7333286e-15 6.5367803e-15 6.6910762e-15) triclinic box = (-1.0066358e-06 -1.0066358e-06 -1.0066358e-06) to (5.4019149 5.4019149 5.4019149) with tilt (-1.7333286e-15 6.5367803e-15 6.692744e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373379 estimated absolute RMS force accuracy = 1.7127094e-05 estimated relative force accuracy = 1.1894109e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0018871804 -12.913795 2309914.3 2309914.2 2309914.3 -0.021002958 0.011301773 -0.037943397 -12.913795 2309914.3 2309914.2 2309914.3 -0.021002958 0.011301773 -0.037943397 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56304 ave 56304 max 56304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56304 Ave neighs/atom = 2815.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0068866e-06 -1.0066358e-06 -1.0066358e-06) to (5.403261 5.4019149 5.4019149) with tilt (-1.7333286e-15 6.5367803e-15 6.692744e-15) triclinic box = (-1.0068866e-06 -1.0068866e-06 -1.0066358e-06) to (5.403261 5.403261 5.4019149) with tilt (-1.7333286e-15 6.5367803e-15 6.692744e-15) triclinic box = (-1.0068866e-06 -1.0068866e-06 -1.0068866e-06) to (5.403261 5.403261 5.403261) with tilt (-1.7333286e-15 6.5367803e-15 6.692744e-15) triclinic box = (-1.0068866e-06 -1.0068866e-06 -1.0068866e-06) to (5.403261 5.403261 5.403261) with tilt (-1.7337605e-15 6.5367803e-15 6.692744e-15) triclinic box = (-1.0068866e-06 -1.0068866e-06 -1.0068866e-06) to (5.403261 5.403261 5.403261) with tilt (-1.7337605e-15 6.5384092e-15 6.692744e-15) triclinic box = (-1.0068866e-06 -1.0068866e-06 -1.0068866e-06) to (5.403261 5.403261 5.403261) with tilt (-1.7337605e-15 6.5384092e-15 6.6944118e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373124 estimated absolute RMS force accuracy = 1.7125218e-05 estimated relative force accuracy = 1.1892806e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.001902451 -12.912112 2305644.2 2305644.2 2305644.2 0.018857848 0.027760592 0.0078063333 -12.912112 2305644.2 2305644.2 2305644.2 0.018857848 0.027760592 0.0078063333 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56304 ave 56304 max 56304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56304 Ave neighs/atom = 2815.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0071375e-06 -1.0068866e-06 -1.0068866e-06) to (5.4046071 5.403261 5.403261) with tilt (-1.7337605e-15 6.5384092e-15 6.6944118e-15) triclinic box = (-1.0071375e-06 -1.0071375e-06 -1.0068866e-06) to (5.4046071 5.4046071 5.403261) with tilt (-1.7337605e-15 6.5384092e-15 6.6944118e-15) triclinic box = (-1.0071375e-06 -1.0071375e-06 -1.0071375e-06) to (5.4046071 5.4046071 5.4046071) with tilt (-1.7337605e-15 6.5384092e-15 6.6944118e-15) triclinic box = (-1.0071375e-06 -1.0071375e-06 -1.0071375e-06) to (5.4046071 5.4046071 5.4046071) with tilt (-1.7341924e-15 6.5384092e-15 6.6944118e-15) triclinic box = (-1.0071375e-06 -1.0071375e-06 -1.0071375e-06) to (5.4046071 5.4046071 5.4046071) with tilt (-1.7341924e-15 6.5400381e-15 6.6944118e-15) triclinic box = (-1.0071375e-06 -1.0071375e-06 -1.0071375e-06) to (5.4046071 5.4046071 5.4046071) with tilt (-1.7341924e-15 6.5400381e-15 6.6960795e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837287 estimated absolute RMS force accuracy = 1.7123344e-05 estimated relative force accuracy = 1.1891504e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0019068526 -12.910451 2301382.7 2301382.7 2301382.7 -0.0071169107 -0.023488866 -0.018699479 -12.910451 2301382.7 2301382.7 2301382.7 -0.0071169107 -0.023488866 -0.018699479 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56304 ave 56304 max 56304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56304 Ave neighs/atom = 2815.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0073883e-06 -1.0071375e-06 -1.0071375e-06) to (5.4059532 5.4046071 5.4046071) with tilt (-1.7341924e-15 6.5400381e-15 6.6960795e-15) triclinic box = (-1.0073883e-06 -1.0073883e-06 -1.0071375e-06) to (5.4059532 5.4059532 5.4046071) with tilt (-1.7341924e-15 6.5400381e-15 6.6960795e-15) triclinic box = (-1.0073883e-06 -1.0073883e-06 -1.0073883e-06) to (5.4059532 5.4059532 5.4059532) with tilt (-1.7341924e-15 6.5400381e-15 6.6960795e-15) triclinic box = (-1.0073883e-06 -1.0073883e-06 -1.0073883e-06) to (5.4059532 5.4059532 5.4059532) with tilt (-1.7346244e-15 6.5400381e-15 6.6960795e-15) triclinic box = (-1.0073883e-06 -1.0073883e-06 -1.0073883e-06) to (5.4059532 5.4059532 5.4059532) with tilt (-1.7346244e-15 6.541667e-15 6.6960795e-15) triclinic box = (-1.0073883e-06 -1.0073883e-06 -1.0073883e-06) to (5.4059532 5.4059532 5.4059532) with tilt (-1.7346244e-15 6.541667e-15 6.6977473e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372616 estimated absolute RMS force accuracy = 1.7121472e-05 estimated relative force accuracy = 1.1890204e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0019122608 -12.908776 2297132.1 2297132.1 2297132.1 0.017846973 0.013662003 -0.0095393247 -12.908776 2297132.1 2297132.1 2297132.1 0.017846973 0.013662003 -0.0095393247 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56256 ave 56256 max 56256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56256 Ave neighs/atom = 2812.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0076392e-06 -1.0073883e-06 -1.0073883e-06) to (5.4072993 5.4059532 5.4059532) with tilt (-1.7346244e-15 6.541667e-15 6.6977473e-15) triclinic box = (-1.0076392e-06 -1.0076392e-06 -1.0073883e-06) to (5.4072993 5.4072993 5.4059532) with tilt (-1.7346244e-15 6.541667e-15 6.6977473e-15) triclinic box = (-1.0076392e-06 -1.0076392e-06 -1.0076392e-06) to (5.4072993 5.4072993 5.4072993) with tilt (-1.7346244e-15 6.541667e-15 6.6977473e-15) triclinic box = (-1.0076392e-06 -1.0076392e-06 -1.0076392e-06) to (5.4072993 5.4072993 5.4072993) with tilt (-1.7350563e-15 6.541667e-15 6.6977473e-15) triclinic box = (-1.0076392e-06 -1.0076392e-06 -1.0076392e-06) to (5.4072993 5.4072993 5.4072993) with tilt (-1.7350563e-15 6.5432959e-15 6.6977473e-15) triclinic box = (-1.0076392e-06 -1.0076392e-06 -1.0076392e-06) to (5.4072993 5.4072993 5.4072993) with tilt (-1.7350563e-15 6.5432959e-15 6.6994151e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372362 estimated absolute RMS force accuracy = 1.7119601e-05 estimated relative force accuracy = 1.1888905e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0019258017 -12.907081 2292889.9 2292889.9 2292889.9 -0.022456574 -0.0050057473 -0.0084804468 -12.907081 2292889.9 2292889.9 2292889.9 -0.022456574 -0.0050057473 -0.0084804468 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56160 ave 56160 max 56160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56160 Ave neighs/atom = 2808 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.00789e-06 -1.0076392e-06 -1.0076392e-06) to (5.4086454 5.4072993 5.4072993) with tilt (-1.7350563e-15 6.5432959e-15 6.6994151e-15) triclinic box = (-1.00789e-06 -1.00789e-06 -1.0076392e-06) to (5.4086454 5.4086454 5.4072993) with tilt (-1.7350563e-15 6.5432959e-15 6.6994151e-15) triclinic box = (-1.00789e-06 -1.00789e-06 -1.00789e-06) to (5.4086454 5.4086454 5.4086454) with tilt (-1.7350563e-15 6.5432959e-15 6.6994151e-15) triclinic box = (-1.00789e-06 -1.00789e-06 -1.00789e-06) to (5.4086454 5.4086454 5.4086454) with tilt (-1.7354882e-15 6.5432959e-15 6.6994151e-15) triclinic box = (-1.00789e-06 -1.00789e-06 -1.00789e-06) to (5.4086454 5.4086454 5.4086454) with tilt (-1.7354882e-15 6.5449248e-15 6.6994151e-15) triclinic box = (-1.00789e-06 -1.00789e-06 -1.00789e-06) to (5.4086454 5.4086454 5.4086454) with tilt (-1.7354882e-15 6.5449248e-15 6.7010828e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372108 estimated absolute RMS force accuracy = 1.7117732e-05 estimated relative force accuracy = 1.1887607e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0019239118 -12.905405 2288655.3 2288655.3 2288655.2 0.044243847 -0.027124724 0.023968054 -12.905405 2288655.3 2288655.3 2288655.2 0.044243847 -0.027124724 0.023968054 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56160 ave 56160 max 56160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56160 Ave neighs/atom = 2808 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0081409e-06 -1.00789e-06 -1.00789e-06) to (5.4099915 5.4086454 5.4086454) with tilt (-1.7354882e-15 6.5449248e-15 6.7010828e-15) triclinic box = (-1.0081409e-06 -1.0081409e-06 -1.00789e-06) to (5.4099915 5.4099915 5.4086454) with tilt (-1.7354882e-15 6.5449248e-15 6.7010828e-15) triclinic box = (-1.0081409e-06 -1.0081409e-06 -1.0081409e-06) to (5.4099915 5.4099915 5.4099915) with tilt (-1.7354882e-15 6.5449248e-15 6.7010828e-15) triclinic box = (-1.0081409e-06 -1.0081409e-06 -1.0081409e-06) to (5.4099915 5.4099915 5.4099915) with tilt (-1.7359202e-15 6.5449248e-15 6.7010828e-15) triclinic box = (-1.0081409e-06 -1.0081409e-06 -1.0081409e-06) to (5.4099915 5.4099915 5.4099915) with tilt (-1.7359202e-15 6.5465537e-15 6.7010828e-15) triclinic box = (-1.0081409e-06 -1.0081409e-06 -1.0081409e-06) to (5.4099915 5.4099915 5.4099915) with tilt (-1.7359202e-15 6.5465537e-15 6.7027506e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371854 estimated absolute RMS force accuracy = 1.7115864e-05 estimated relative force accuracy = 1.188631e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0019369072 -12.903737 2284428.2 2284428.2 2284428.2 0.02460972 -0.0027493058 0.032130191 -12.903737 2284428.2 2284428.2 2284428.2 0.02460972 -0.0027493058 0.032130191 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56160 ave 56160 max 56160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56160 Ave neighs/atom = 2808 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0083917e-06 -1.0081409e-06 -1.0081409e-06) to (5.4113376 5.4099915 5.4099915) with tilt (-1.7359202e-15 6.5465537e-15 6.7027506e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0081409e-06) to (5.4113376 5.4113376 5.4099915) with tilt (-1.7359202e-15 6.5465537e-15 6.7027506e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7359202e-15 6.5465537e-15 6.7027506e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5465537e-15 6.7027506e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5481826e-15 6.7027506e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5481826e-15 6.7044184e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183716 estimated absolute RMS force accuracy = 1.7113999e-05 estimated relative force accuracy = 1.1885014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 583 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.0019457933 -12.902043 2280211.4 2280211.3 2280211.4 0.010256328 0.047334219 0.047135535 -12.902043 2280211.4 2280211.3 2280211.4 0.010256328 0.047334219 0.047135535 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2280211.3423958285712 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5481826e-15 6.7044184e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5481826e-15 6.7044184e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5481826e-15 6.7044184e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5481826e-15 6.7044184e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5481826e-15 6.7044184e-15) triclinic box = (-1.0083917e-06 -1.0083917e-06 -1.0083917e-06) to (5.4113376 5.4113376 5.4113376) with tilt (-1.7363521e-15 6.5481826e-15 6.7044184e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183716 estimated absolute RMS force accuracy = 1.7113999e-05 estimated relative force accuracy = 1.1885014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 583 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0 -12.902043 2280211.4 2280211.3 2280211.4 0.010256328 0.04733422 0.047135536 -12.902043 2280211.4 2280211.3 2280211.4 0.010256328 0.04733422 0.047135536 587 0 -12.902044 2280210.7 2280210.7 2280210.7 0.013749931 -0.0047118022 -0.016722461 -12.902044 2280210.7 2280210.7 2280210.7 0.013749931 -0.0047118022 -0.016722461 Loop time of 0.133431 on 1 procs for 4 steps with 20 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.9020432534527 -12.9020441719758 -12.9020441719758 Force two-norm initial, final = 390.60653 390.60644 Force max component initial, final = 225.51679 225.51674 Final line search alpha, max atom move = 8.457681e-13 1.9073486e-10 Iterations, force evaluations = 4 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11644 | 0.11644 | 0.11644 | 0.0 | 87.26 Bond | 2.0559e-05 | 2.0559e-05 | 2.0559e-05 | 0.0 | 0.02 Kspace | 0.00033898 | 0.00033898 | 0.00033898 | 0.0 | 0.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069852 | 0.0069852 | 0.0069852 | 0.0 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2113e-05 | 1.2113e-05 | 1.2113e-05 | 0.0 | 0.01 Other | | 0.009639 | | | 7.22 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183716 estimated absolute RMS force accuracy = 1.7113998e-05 estimated relative force accuracy = 1.1885014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 587 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 587 0.0019455565 -12.902044 2280210.7 2280210.7 2280210.7 0.013750018 -0.0047119096 -0.016722182 -12.902044 2280210.7 2280210.7 2280210.7 0.013750018 -0.0047119096 -0.016722182 588 0.0019022907 -12.902044 2280210.7 2280210.7 2280210.7 0.018414242 -0.0049085445 0.011700195 -12.902044 2280210.7 2280210.7 2280210.7 0.018414242 -0.0049085445 0.011700195 Loop time of 0.00536583 on 1 procs for 1 steps with 20 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.9020441719763 -12.9020441719763 -12.9020440799805 Force two-norm initial, final = 0.0098050101 0.0096488604 Force max component initial, final = 0.0019455565 0.0019022907 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050053 | 0.0050053 | 0.0050053 | 0.0 | 93.28 Bond | 8.82e-07 | 8.82e-07 | 8.82e-07 | 0.0 | 0.02 Kspace | 1.4748e-05 | 1.4748e-05 | 1.4748e-05 | 0.0 | 0.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030107 | 0.00030107 | 0.00030107 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.378e-05 | | | 0.82 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (-1.0865343e-06 -1.0919943e-06 -1.0919943e-06) to (5.384281 5.4113377 5.4113377) with tilt (-1.4926358e-15 9.5281815e-15 9.6919195e-15) triclinic box = (-1.0865343e-06 -1.0865343e-06 -1.0919943e-06) to (5.384281 5.384281 5.4113377) with tilt (-1.4926358e-15 9.5281815e-15 9.6919195e-15) triclinic box = (-1.0865343e-06 -1.0865343e-06 -1.0865343e-06) to (5.384281 5.384281 5.384281) with tilt (-1.4926358e-15 9.5281815e-15 9.6919195e-15) triclinic box = (-1.0865343e-06 -1.0865343e-06 -1.0865343e-06) to (5.384281 5.384281 5.384281) with tilt (-1.4851726e-15 9.5281815e-15 9.6919195e-15) triclinic box = (-1.0865343e-06 -1.0865343e-06 -1.0865343e-06) to (5.384281 5.384281 5.384281) with tilt (-1.4851726e-15 9.4805406e-15 9.6919195e-15) triclinic box = (-1.0865343e-06 -1.0865343e-06 -1.0865343e-06) to (5.384281 5.384281 5.384281) with tilt (-1.4851726e-15 9.4805406e-15 9.6434599e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376715 estimated absolute RMS force accuracy = 1.7151821e-05 estimated relative force accuracy = 1.191128e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.001751777 -12.93558 2366636.4 2366636.4 2366636.4 0.015016946 0.016701167 -0.03777051 -12.93558 2366636.4 2366636.4 2366636.4 0.015016946 0.016701167 -0.03777051 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0868073e-06 -1.0865343e-06 -1.0865343e-06) to (5.3856338 5.384281 5.384281) with tilt (-1.4851726e-15 9.4805406e-15 9.6434599e-15) triclinic box = (-1.0868073e-06 -1.0868073e-06 -1.0865343e-06) to (5.3856338 5.3856338 5.384281) with tilt (-1.4851726e-15 9.4805406e-15 9.6434599e-15) triclinic box = (-1.0868073e-06 -1.0868073e-06 -1.0868073e-06) to (5.3856338 5.3856338 5.3856338) with tilt (-1.4851726e-15 9.4805406e-15 9.6434599e-15) triclinic box = (-1.0868073e-06 -1.0868073e-06 -1.0868073e-06) to (5.3856338 5.3856338 5.3856338) with tilt (-1.4855458e-15 9.4805406e-15 9.6434599e-15) triclinic box = (-1.0868073e-06 -1.0868073e-06 -1.0868073e-06) to (5.3856338 5.3856338 5.3856338) with tilt (-1.4855458e-15 9.4829226e-15 9.6434599e-15) triclinic box = (-1.0868073e-06 -1.0868073e-06 -1.0868073e-06) to (5.3856338 5.3856338 5.3856338) with tilt (-1.4855458e-15 9.4829226e-15 9.6458829e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376459 estimated absolute RMS force accuracy = 1.7149914e-05 estimated relative force accuracy = 1.1909956e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0017605554 -12.933926 2362230.1 2362230.1 2362230.1 -0.001781532 0.0004184607 0.01400648 -12.933926 2362230.1 2362230.1 2362230.1 -0.001781532 0.0004184607 0.01400648 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0870803e-06 -1.0868073e-06 -1.0868073e-06) to (5.3869867 5.3856338 5.3856338) with tilt (-1.4855458e-15 9.4829226e-15 9.6458829e-15) triclinic box = (-1.0870803e-06 -1.0870803e-06 -1.0868073e-06) to (5.3869867 5.3869867 5.3856338) with tilt (-1.4855458e-15 9.4829226e-15 9.6458829e-15) triclinic box = (-1.0870803e-06 -1.0870803e-06 -1.0870803e-06) to (5.3869867 5.3869867 5.3869867) with tilt (-1.4855458e-15 9.4829226e-15 9.6458829e-15) triclinic box = (-1.0870803e-06 -1.0870803e-06 -1.0870803e-06) to (5.3869867 5.3869867 5.3869867) with tilt (-1.485919e-15 9.4829226e-15 9.6458829e-15) triclinic box = (-1.0870803e-06 -1.0870803e-06 -1.0870803e-06) to (5.3869867 5.3869867 5.3869867) with tilt (-1.485919e-15 9.4853047e-15 9.6458829e-15) triclinic box = (-1.0870803e-06 -1.0870803e-06 -1.0870803e-06) to (5.3869867 5.3869867 5.3869867) with tilt (-1.485919e-15 9.4853047e-15 9.6483058e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376203 estimated absolute RMS force accuracy = 1.7148008e-05 estimated relative force accuracy = 1.1908633e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0017670505 -12.932264 2357835.1 2357835.1 2357835.1 0.011961067 0.025450551 -0.0032373916 -12.932264 2357835.1 2357835.1 2357835.1 0.011961067 0.025450551 -0.0032373916 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0873533e-06 -1.0870803e-06 -1.0870803e-06) to (5.3883395 5.3869867 5.3869867) with tilt (-1.485919e-15 9.4853047e-15 9.6483058e-15) triclinic box = (-1.0873533e-06 -1.0873533e-06 -1.0870803e-06) to (5.3883395 5.3883395 5.3869867) with tilt (-1.485919e-15 9.4853047e-15 9.6483058e-15) triclinic box = (-1.0873533e-06 -1.0873533e-06 -1.0873533e-06) to (5.3883395 5.3883395 5.3883395) with tilt (-1.485919e-15 9.4853047e-15 9.6483058e-15) triclinic box = (-1.0873533e-06 -1.0873533e-06 -1.0873533e-06) to (5.3883395 5.3883395 5.3883395) with tilt (-1.4862921e-15 9.4853047e-15 9.6483058e-15) triclinic box = (-1.0873533e-06 -1.0873533e-06 -1.0873533e-06) to (5.3883395 5.3883395 5.3883395) with tilt (-1.4862921e-15 9.4876867e-15 9.6483058e-15) triclinic box = (-1.0873533e-06 -1.0873533e-06 -1.0873533e-06) to (5.3883395 5.3883395 5.3883395) with tilt (-1.4862921e-15 9.4876867e-15 9.6507288e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375946 estimated absolute RMS force accuracy = 1.7146104e-05 estimated relative force accuracy = 1.1907311e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0017755424 -12.930592 2353448.2 2353448.2 2353448.2 0.03086545 0.013008313 -0.030448168 -12.930592 2353448.2 2353448.2 2353448.2 0.03086545 0.013008313 -0.030448168 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56976 ave 56976 max 56976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56976 Ave neighs/atom = 2848.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0876263e-06 -1.0873533e-06 -1.0873533e-06) to (5.3896923 5.3883395 5.3883395) with tilt (-1.4862921e-15 9.4876867e-15 9.6507288e-15) triclinic box = (-1.0876263e-06 -1.0876263e-06 -1.0873533e-06) to (5.3896923 5.3896923 5.3883395) with tilt (-1.4862921e-15 9.4876867e-15 9.6507288e-15) triclinic box = (-1.0876263e-06 -1.0876263e-06 -1.0876263e-06) to (5.3896923 5.3896923 5.3896923) with tilt (-1.4862921e-15 9.4876867e-15 9.6507288e-15) triclinic box = (-1.0876263e-06 -1.0876263e-06 -1.0876263e-06) to (5.3896923 5.3896923 5.3896923) with tilt (-1.4866653e-15 9.4876867e-15 9.6507288e-15) triclinic box = (-1.0876263e-06 -1.0876263e-06 -1.0876263e-06) to (5.3896923 5.3896923 5.3896923) with tilt (-1.4866653e-15 9.4900687e-15 9.6507288e-15) triclinic box = (-1.0876263e-06 -1.0876263e-06 -1.0876263e-06) to (5.3896923 5.3896923 5.3896923) with tilt (-1.4866653e-15 9.4900687e-15 9.6531518e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837569 estimated absolute RMS force accuracy = 1.7144202e-05 estimated relative force accuracy = 1.190599e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0017823611 -12.928923 2349070.3 2349070.3 2349070.3 -0.0012121571 0.018825283 0.029537547 -12.928923 2349070.3 2349070.3 2349070.3 -0.0012121571 0.018825283 0.029537547 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56880 ave 56880 max 56880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56880 Ave neighs/atom = 2844 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0878993e-06 -1.0876263e-06 -1.0876263e-06) to (5.3910452 5.3896923 5.3896923) with tilt (-1.4866653e-15 9.4900687e-15 9.6531518e-15) triclinic box = (-1.0878993e-06 -1.0878993e-06 -1.0876263e-06) to (5.3910452 5.3910452 5.3896923) with tilt (-1.4866653e-15 9.4900687e-15 9.6531518e-15) triclinic box = (-1.0878993e-06 -1.0878993e-06 -1.0878993e-06) to (5.3910452 5.3910452 5.3910452) with tilt (-1.4866653e-15 9.4900687e-15 9.6531518e-15) triclinic box = (-1.0878993e-06 -1.0878993e-06 -1.0878993e-06) to (5.3910452 5.3910452 5.3910452) with tilt (-1.4870384e-15 9.4900687e-15 9.6531518e-15) triclinic box = (-1.0878993e-06 -1.0878993e-06 -1.0878993e-06) to (5.3910452 5.3910452 5.3910452) with tilt (-1.4870384e-15 9.4924508e-15 9.6531518e-15) triclinic box = (-1.0878993e-06 -1.0878993e-06 -1.0878993e-06) to (5.3910452 5.3910452 5.3910452) with tilt (-1.4870384e-15 9.4924508e-15 9.6555748e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375434 estimated absolute RMS force accuracy = 1.7142302e-05 estimated relative force accuracy = 1.190467e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0017907512 -12.927266 2344699.8 2344699.8 2344699.8 -0.016220435 -0.077114139 -0.0391026 -12.927266 2344699.8 2344699.8 2344699.8 -0.016220435 -0.077114139 -0.0391026 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56784 ave 56784 max 56784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56784 Ave neighs/atom = 2839.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0881723e-06 -1.0878993e-06 -1.0878993e-06) to (5.392398 5.3910452 5.3910452) with tilt (-1.4870384e-15 9.4924508e-15 9.6555748e-15) triclinic box = (-1.0881723e-06 -1.0881723e-06 -1.0878993e-06) to (5.392398 5.392398 5.3910452) with tilt (-1.4870384e-15 9.4924508e-15 9.6555748e-15) triclinic box = (-1.0881723e-06 -1.0881723e-06 -1.0881723e-06) to (5.392398 5.392398 5.392398) with tilt (-1.4870384e-15 9.4924508e-15 9.6555748e-15) triclinic box = (-1.0881723e-06 -1.0881723e-06 -1.0881723e-06) to (5.392398 5.392398 5.392398) with tilt (-1.4874116e-15 9.4924508e-15 9.6555748e-15) triclinic box = (-1.0881723e-06 -1.0881723e-06 -1.0881723e-06) to (5.392398 5.392398 5.392398) with tilt (-1.4874116e-15 9.4948328e-15 9.6555748e-15) triclinic box = (-1.0881723e-06 -1.0881723e-06 -1.0881723e-06) to (5.392398 5.392398 5.392398) with tilt (-1.4874116e-15 9.4948328e-15 9.6579978e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375178 estimated absolute RMS force accuracy = 1.7140403e-05 estimated relative force accuracy = 1.1903351e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0017995089 -12.925586 2340340.3 2340340.2 2340340.3 0.00071285676 0.0095459633 0.052598897 -12.925586 2340340.3 2340340.2 2340340.3 0.00071285676 0.0095459633 0.052598897 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56784 ave 56784 max 56784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56784 Ave neighs/atom = 2839.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0884453e-06 -1.0881723e-06 -1.0881723e-06) to (5.3937508 5.392398 5.392398) with tilt (-1.4874116e-15 9.4948328e-15 9.6579978e-15) triclinic box = (-1.0884453e-06 -1.0884453e-06 -1.0881723e-06) to (5.3937508 5.3937508 5.392398) with tilt (-1.4874116e-15 9.4948328e-15 9.6579978e-15) triclinic box = (-1.0884453e-06 -1.0884453e-06 -1.0884453e-06) to (5.3937508 5.3937508 5.3937508) with tilt (-1.4874116e-15 9.4948328e-15 9.6579978e-15) triclinic box = (-1.0884453e-06 -1.0884453e-06 -1.0884453e-06) to (5.3937508 5.3937508 5.3937508) with tilt (-1.4877848e-15 9.4948328e-15 9.6579978e-15) triclinic box = (-1.0884453e-06 -1.0884453e-06 -1.0884453e-06) to (5.3937508 5.3937508 5.3937508) with tilt (-1.4877848e-15 9.4972149e-15 9.6579978e-15) triclinic box = (-1.0884453e-06 -1.0884453e-06 -1.0884453e-06) to (5.3937508 5.3937508 5.3937508) with tilt (-1.4877848e-15 9.4972149e-15 9.6604207e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374922 estimated absolute RMS force accuracy = 1.7138506e-05 estimated relative force accuracy = 1.1902034e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018020894 -12.923924 2335987.9 2335987.9 2335987.8 -0.035082648 -0.0056164385 -0.018400599 -12.923924 2335987.9 2335987.9 2335987.8 -0.035082648 -0.0056164385 -0.018400599 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56592 ave 56592 max 56592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56592 Ave neighs/atom = 2829.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0887183e-06 -1.0884453e-06 -1.0884453e-06) to (5.3951037 5.3937508 5.3937508) with tilt (-1.4877848e-15 9.4972149e-15 9.6604207e-15) triclinic box = (-1.0887183e-06 -1.0887183e-06 -1.0884453e-06) to (5.3951037 5.3951037 5.3937508) with tilt (-1.4877848e-15 9.4972149e-15 9.6604207e-15) triclinic box = (-1.0887183e-06 -1.0887183e-06 -1.0887183e-06) to (5.3951037 5.3951037 5.3951037) with tilt (-1.4877848e-15 9.4972149e-15 9.6604207e-15) triclinic box = (-1.0887183e-06 -1.0887183e-06 -1.0887183e-06) to (5.3951037 5.3951037 5.3951037) with tilt (-1.4881579e-15 9.4972149e-15 9.6604207e-15) triclinic box = (-1.0887183e-06 -1.0887183e-06 -1.0887183e-06) to (5.3951037 5.3951037 5.3951037) with tilt (-1.4881579e-15 9.4995969e-15 9.6604207e-15) triclinic box = (-1.0887183e-06 -1.0887183e-06 -1.0887183e-06) to (5.3951037 5.3951037 5.3951037) with tilt (-1.4881579e-15 9.4995969e-15 9.6628437e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374666 estimated absolute RMS force accuracy = 1.7136611e-05 estimated relative force accuracy = 1.1900718e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018136042 -12.922237 2331646.2 2331646.2 2331646.2 -0.0083731073 0.017576942 -0.010420372 -12.922237 2331646.2 2331646.2 2331646.2 -0.0083731073 0.017576942 -0.010420372 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56592 ave 56592 max 56592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56592 Ave neighs/atom = 2829.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0889913e-06 -1.0887183e-06 -1.0887183e-06) to (5.3964565 5.3951037 5.3951037) with tilt (-1.4881579e-15 9.4995969e-15 9.6628437e-15) triclinic box = (-1.0889913e-06 -1.0889913e-06 -1.0887183e-06) to (5.3964565 5.3964565 5.3951037) with tilt (-1.4881579e-15 9.4995969e-15 9.6628437e-15) triclinic box = (-1.0889913e-06 -1.0889913e-06 -1.0889913e-06) to (5.3964565 5.3964565 5.3964565) with tilt (-1.4881579e-15 9.4995969e-15 9.6628437e-15) triclinic box = (-1.0889913e-06 -1.0889913e-06 -1.0889913e-06) to (5.3964565 5.3964565 5.3964565) with tilt (-1.4885311e-15 9.4995969e-15 9.6628437e-15) triclinic box = (-1.0889913e-06 -1.0889913e-06 -1.0889913e-06) to (5.3964565 5.3964565 5.3964565) with tilt (-1.4885311e-15 9.501979e-15 9.6628437e-15) triclinic box = (-1.0889913e-06 -1.0889913e-06 -1.0889913e-06) to (5.3964565 5.3964565 5.3964565) with tilt (-1.4885311e-15 9.501979e-15 9.6652667e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837441 estimated absolute RMS force accuracy = 1.7134717e-05 estimated relative force accuracy = 1.1899403e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.001818172 -12.920575 2327310.6 2327310.7 2327310.6 0.026427169 -0.04553875 0.010561856 -12.920575 2327310.6 2327310.7 2327310.6 0.026427169 -0.04553875 0.010561856 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56592 ave 56592 max 56592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56592 Ave neighs/atom = 2829.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0892643e-06 -1.0889913e-06 -1.0889913e-06) to (5.3978093 5.3964565 5.3964565) with tilt (-1.4885311e-15 9.501979e-15 9.6652667e-15) triclinic box = (-1.0892643e-06 -1.0892643e-06 -1.0889913e-06) to (5.3978093 5.3978093 5.3964565) with tilt (-1.4885311e-15 9.501979e-15 9.6652667e-15) triclinic box = (-1.0892643e-06 -1.0892643e-06 -1.0892643e-06) to (5.3978093 5.3978093 5.3978093) with tilt (-1.4885311e-15 9.501979e-15 9.6652667e-15) triclinic box = (-1.0892643e-06 -1.0892643e-06 -1.0892643e-06) to (5.3978093 5.3978093 5.3978093) with tilt (-1.4889042e-15 9.501979e-15 9.6652667e-15) triclinic box = (-1.0892643e-06 -1.0892643e-06 -1.0892643e-06) to (5.3978093 5.3978093 5.3978093) with tilt (-1.4889042e-15 9.504361e-15 9.6652667e-15) triclinic box = (-1.0892643e-06 -1.0892643e-06 -1.0892643e-06) to (5.3978093 5.3978093 5.3978093) with tilt (-1.4889042e-15 9.504361e-15 9.6676897e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374155 estimated absolute RMS force accuracy = 1.7132825e-05 estimated relative force accuracy = 1.1898089e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018254706 -12.918887 2322986.9 2322986.9 2322986.9 0.013224794 0.028109368 0.008703151 -12.918887 2322986.9 2322986.9 2322986.9 0.013224794 0.028109368 0.008703151 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56496 ave 56496 max 56496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56496 Ave neighs/atom = 2824.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0895373e-06 -1.0892643e-06 -1.0892643e-06) to (5.3991622 5.3978093 5.3978093) with tilt (-1.4889042e-15 9.504361e-15 9.6676897e-15) triclinic box = (-1.0895373e-06 -1.0895373e-06 -1.0892643e-06) to (5.3991622 5.3991622 5.3978093) with tilt (-1.4889042e-15 9.504361e-15 9.6676897e-15) triclinic box = (-1.0895373e-06 -1.0895373e-06 -1.0895373e-06) to (5.3991622 5.3991622 5.3991622) with tilt (-1.4889042e-15 9.504361e-15 9.6676897e-15) triclinic box = (-1.0895373e-06 -1.0895373e-06 -1.0895373e-06) to (5.3991622 5.3991622 5.3991622) with tilt (-1.4892774e-15 9.504361e-15 9.6676897e-15) triclinic box = (-1.0895373e-06 -1.0895373e-06 -1.0895373e-06) to (5.3991622 5.3991622 5.3991622) with tilt (-1.4892774e-15 9.5067431e-15 9.6676897e-15) triclinic box = (-1.0895373e-06 -1.0895373e-06 -1.0895373e-06) to (5.3991622 5.3991622 5.3991622) with tilt (-1.4892774e-15 9.5067431e-15 9.6701127e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373899 estimated absolute RMS force accuracy = 1.7130935e-05 estimated relative force accuracy = 1.1896776e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018337945 -12.917212 2318669.8 2318669.8 2318669.9 0.027381989 -0.0038239968 0.016681124 -12.917212 2318669.8 2318669.8 2318669.9 0.027381989 -0.0038239968 0.016681124 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56496 ave 56496 max 56496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56496 Ave neighs/atom = 2824.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0898103e-06 -1.0895373e-06 -1.0895373e-06) to (5.400515 5.3991622 5.3991622) with tilt (-1.4892774e-15 9.5067431e-15 9.6701127e-15) triclinic box = (-1.0898103e-06 -1.0898103e-06 -1.0895373e-06) to (5.400515 5.400515 5.3991622) with tilt (-1.4892774e-15 9.5067431e-15 9.6701127e-15) triclinic box = (-1.0898103e-06 -1.0898103e-06 -1.0898103e-06) to (5.400515 5.400515 5.400515) with tilt (-1.4892774e-15 9.5067431e-15 9.6701127e-15) triclinic box = (-1.0898103e-06 -1.0898103e-06 -1.0898103e-06) to (5.400515 5.400515 5.400515) with tilt (-1.4896506e-15 9.5067431e-15 9.6701127e-15) triclinic box = (-1.0898103e-06 -1.0898103e-06 -1.0898103e-06) to (5.400515 5.400515 5.400515) with tilt (-1.4896506e-15 9.5091251e-15 9.6701127e-15) triclinic box = (-1.0898103e-06 -1.0898103e-06 -1.0898103e-06) to (5.400515 5.400515 5.400515) with tilt (-1.4896506e-15 9.5091251e-15 9.6725356e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373643 estimated absolute RMS force accuracy = 1.7129046e-05 estimated relative force accuracy = 1.1895464e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018434487 -12.91554 2314360.8 2314360.9 2314360.9 0.002767017 0.0025914189 0.0058606057 -12.91554 2314360.8 2314360.9 2314360.9 0.002767017 0.0025914189 0.0058606057 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56496 ave 56496 max 56496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56496 Ave neighs/atom = 2824.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0900833e-06 -1.0898103e-06 -1.0898103e-06) to (5.4018678 5.400515 5.400515) with tilt (-1.4896506e-15 9.5091251e-15 9.6725356e-15) triclinic box = (-1.0900833e-06 -1.0900833e-06 -1.0898103e-06) to (5.4018678 5.4018678 5.400515) with tilt (-1.4896506e-15 9.5091251e-15 9.6725356e-15) triclinic box = (-1.0900833e-06 -1.0900833e-06 -1.0900833e-06) to (5.4018678 5.4018678 5.4018678) with tilt (-1.4896506e-15 9.5091251e-15 9.6725356e-15) triclinic box = (-1.0900833e-06 -1.0900833e-06 -1.0900833e-06) to (5.4018678 5.4018678 5.4018678) with tilt (-1.4900237e-15 9.5091251e-15 9.6725356e-15) triclinic box = (-1.0900833e-06 -1.0900833e-06 -1.0900833e-06) to (5.4018678 5.4018678 5.4018678) with tilt (-1.4900237e-15 9.5115072e-15 9.6725356e-15) triclinic box = (-1.0900833e-06 -1.0900833e-06 -1.0900833e-06) to (5.4018678 5.4018678 5.4018678) with tilt (-1.4900237e-15 9.5115072e-15 9.6749586e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373388 estimated absolute RMS force accuracy = 1.712716e-05 estimated relative force accuracy = 1.1894154e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018441402 -12.913855 2310062.2 2310062.1 2310062.1 -0.020734957 0.0035423182 -0.0025673471 -12.913855 2310062.2 2310062.1 2310062.1 -0.020734957 0.0035423182 -0.0025673471 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56304 ave 56304 max 56304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56304 Ave neighs/atom = 2815.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0903563e-06 -1.0900833e-06 -1.0900833e-06) to (5.4032207 5.4018678 5.4018678) with tilt (-1.4900237e-15 9.5115072e-15 9.6749586e-15) triclinic box = (-1.0903563e-06 -1.0903563e-06 -1.0900833e-06) to (5.4032207 5.4032207 5.4018678) with tilt (-1.4900237e-15 9.5115072e-15 9.6749586e-15) triclinic box = (-1.0903563e-06 -1.0903563e-06 -1.0903563e-06) to (5.4032207 5.4032207 5.4032207) with tilt (-1.4900237e-15 9.5115072e-15 9.6749586e-15) triclinic box = (-1.0903563e-06 -1.0903563e-06 -1.0903563e-06) to (5.4032207 5.4032207 5.4032207) with tilt (-1.4903969e-15 9.5115072e-15 9.6749586e-15) triclinic box = (-1.0903563e-06 -1.0903563e-06 -1.0903563e-06) to (5.4032207 5.4032207 5.4032207) with tilt (-1.4903969e-15 9.5138892e-15 9.6749586e-15) triclinic box = (-1.0903563e-06 -1.0903563e-06 -1.0903563e-06) to (5.4032207 5.4032207 5.4032207) with tilt (-1.4903969e-15 9.5138892e-15 9.6773816e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373132 estimated absolute RMS force accuracy = 1.7125274e-05 estimated relative force accuracy = 1.1892845e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018589137 -12.912161 2305771.6 2305771.6 2305771.6 -0.046875937 -0.0074925079 0.052541714 -12.912161 2305771.6 2305771.6 2305771.6 -0.046875937 -0.0074925079 0.052541714 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56304 ave 56304 max 56304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56304 Ave neighs/atom = 2815.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0906293e-06 -1.0903563e-06 -1.0903563e-06) to (5.4045735 5.4032207 5.4032207) with tilt (-1.4903969e-15 9.5138892e-15 9.6773816e-15) triclinic box = (-1.0906293e-06 -1.0906293e-06 -1.0903563e-06) to (5.4045735 5.4045735 5.4032207) with tilt (-1.4903969e-15 9.5138892e-15 9.6773816e-15) triclinic box = (-1.0906293e-06 -1.0906293e-06 -1.0906293e-06) to (5.4045735 5.4045735 5.4045735) with tilt (-1.4903969e-15 9.5138892e-15 9.6773816e-15) triclinic box = (-1.0906293e-06 -1.0906293e-06 -1.0906293e-06) to (5.4045735 5.4045735 5.4045735) with tilt (-1.49077e-15 9.5138892e-15 9.6773816e-15) triclinic box = (-1.0906293e-06 -1.0906293e-06 -1.0906293e-06) to (5.4045735 5.4045735 5.4045735) with tilt (-1.49077e-15 9.5162712e-15 9.6773816e-15) triclinic box = (-1.0906293e-06 -1.0906293e-06 -1.0906293e-06) to (5.4045735 5.4045735 5.4045735) with tilt (-1.49077e-15 9.5162712e-15 9.6798046e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372877 estimated absolute RMS force accuracy = 1.7123391e-05 estimated relative force accuracy = 1.1891537e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018631194 -12.910491 2301488.6 2301488.7 2301488.7 -0.03524726 0.0092200414 0.0214333 -12.910491 2301488.6 2301488.7 2301488.7 -0.03524726 0.0092200414 0.0214333 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56304 ave 56304 max 56304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56304 Ave neighs/atom = 2815.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0909023e-06 -1.0906293e-06 -1.0906293e-06) to (5.4059263 5.4045735 5.4045735) with tilt (-1.49077e-15 9.5162712e-15 9.6798046e-15) triclinic box = (-1.0909023e-06 -1.0909023e-06 -1.0906293e-06) to (5.4059263 5.4059263 5.4045735) with tilt (-1.49077e-15 9.5162712e-15 9.6798046e-15) triclinic box = (-1.0909023e-06 -1.0909023e-06 -1.0909023e-06) to (5.4059263 5.4059263 5.4059263) with tilt (-1.49077e-15 9.5162712e-15 9.6798046e-15) triclinic box = (-1.0909023e-06 -1.0909023e-06 -1.0909023e-06) to (5.4059263 5.4059263 5.4059263) with tilt (-1.4911432e-15 9.5162712e-15 9.6798046e-15) triclinic box = (-1.0909023e-06 -1.0909023e-06 -1.0909023e-06) to (5.4059263 5.4059263 5.4059263) with tilt (-1.4911432e-15 9.5186533e-15 9.6798046e-15) triclinic box = (-1.0909023e-06 -1.0909023e-06 -1.0909023e-06) to (5.4059263 5.4059263 5.4059263) with tilt (-1.4911432e-15 9.5186533e-15 9.6822276e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372621 estimated absolute RMS force accuracy = 1.7121509e-05 estimated relative force accuracy = 1.189023e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018682376 -12.908809 2297216.6 2297216.6 2297216.6 -0.0060478539 0.033659919 -0.0019486333 -12.908809 2297216.6 2297216.6 2297216.6 -0.0060478539 0.033659919 -0.0019486333 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56256 ave 56256 max 56256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56256 Ave neighs/atom = 2812.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0911753e-06 -1.0909023e-06 -1.0909023e-06) to (5.4072792 5.4059263 5.4059263) with tilt (-1.4911432e-15 9.5186533e-15 9.6822276e-15) triclinic box = (-1.0911753e-06 -1.0911753e-06 -1.0909023e-06) to (5.4072792 5.4072792 5.4059263) with tilt (-1.4911432e-15 9.5186533e-15 9.6822276e-15) triclinic box = (-1.0911753e-06 -1.0911753e-06 -1.0911753e-06) to (5.4072792 5.4072792 5.4072792) with tilt (-1.4911432e-15 9.5186533e-15 9.6822276e-15) triclinic box = (-1.0911753e-06 -1.0911753e-06 -1.0911753e-06) to (5.4072792 5.4072792 5.4072792) with tilt (-1.4915163e-15 9.5186533e-15 9.6822276e-15) triclinic box = (-1.0911753e-06 -1.0911753e-06 -1.0911753e-06) to (5.4072792 5.4072792 5.4072792) with tilt (-1.4915163e-15 9.5210353e-15 9.6822276e-15) triclinic box = (-1.0911753e-06 -1.0911753e-06 -1.0911753e-06) to (5.4072792 5.4072792 5.4072792) with tilt (-1.4915163e-15 9.5210353e-15 9.6846505e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372366 estimated absolute RMS force accuracy = 1.7119629e-05 estimated relative force accuracy = 1.1888924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018816048 -12.907107 2292952.6 2292952.6 2292952.7 0.047786721 0.030815446 0.060502927 -12.907107 2292952.6 2292952.6 2292952.7 0.047786721 0.030815446 0.060502927 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56160 ave 56160 max 56160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56160 Ave neighs/atom = 2808 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0914483e-06 -1.0911753e-06 -1.0911753e-06) to (5.408632 5.4072792 5.4072792) with tilt (-1.4915163e-15 9.5210353e-15 9.6846505e-15) triclinic box = (-1.0914483e-06 -1.0914483e-06 -1.0911753e-06) to (5.408632 5.408632 5.4072792) with tilt (-1.4915163e-15 9.5210353e-15 9.6846505e-15) triclinic box = (-1.0914483e-06 -1.0914483e-06 -1.0914483e-06) to (5.408632 5.408632 5.408632) with tilt (-1.4915163e-15 9.5210353e-15 9.6846505e-15) triclinic box = (-1.0914483e-06 -1.0914483e-06 -1.0914483e-06) to (5.408632 5.408632 5.408632) with tilt (-1.4918895e-15 9.5210353e-15 9.6846505e-15) triclinic box = (-1.0914483e-06 -1.0914483e-06 -1.0914483e-06) to (5.408632 5.408632 5.408632) with tilt (-1.4918895e-15 9.5234174e-15 9.6846505e-15) triclinic box = (-1.0914483e-06 -1.0914483e-06 -1.0914483e-06) to (5.408632 5.408632 5.408632) with tilt (-1.4918895e-15 9.5234174e-15 9.6870735e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837211 estimated absolute RMS force accuracy = 1.711775e-05 estimated relative force accuracy = 1.188762e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018798648 -12.905422 2288697.1 2288697.1 2288697.2 0.048631567 0.0047694321 0.041742077 -12.905422 2288697.1 2288697.1 2288697.2 0.048631567 0.0047694321 0.041742077 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56160 ave 56160 max 56160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56160 Ave neighs/atom = 2808 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0917213e-06 -1.0914483e-06 -1.0914483e-06) to (5.4099848 5.408632 5.408632) with tilt (-1.4918895e-15 9.5234174e-15 9.6870735e-15) triclinic box = (-1.0917213e-06 -1.0917213e-06 -1.0914483e-06) to (5.4099848 5.4099848 5.408632) with tilt (-1.4918895e-15 9.5234174e-15 9.6870735e-15) triclinic box = (-1.0917213e-06 -1.0917213e-06 -1.0917213e-06) to (5.4099848 5.4099848 5.4099848) with tilt (-1.4918895e-15 9.5234174e-15 9.6870735e-15) triclinic box = (-1.0917213e-06 -1.0917213e-06 -1.0917213e-06) to (5.4099848 5.4099848 5.4099848) with tilt (-1.4922627e-15 9.5234174e-15 9.6870735e-15) triclinic box = (-1.0917213e-06 -1.0917213e-06 -1.0917213e-06) to (5.4099848 5.4099848 5.4099848) with tilt (-1.4922627e-15 9.5257994e-15 9.6870735e-15) triclinic box = (-1.0917213e-06 -1.0917213e-06 -1.0917213e-06) to (5.4099848 5.4099848 5.4099848) with tilt (-1.4922627e-15 9.5257994e-15 9.6894965e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371855 estimated absolute RMS force accuracy = 1.7115873e-05 estimated relative force accuracy = 1.1886316e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0018924591 -12.903744 2284448.7 2284448.7 2284448.7 -0.022000501 -0.0054362081 -0.031470058 -12.903744 2284448.7 2284448.7 2284448.7 -0.022000501 -0.0054362081 -0.031470058 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56160 ave 56160 max 56160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56160 Ave neighs/atom = 2808 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0919943e-06 -1.0917213e-06 -1.0917213e-06) to (5.4113377 5.4099848 5.4099848) with tilt (-1.4922627e-15 9.5257994e-15 9.6894965e-15) triclinic box = (-1.0919943e-06 -1.0919943e-06 -1.0917213e-06) to (5.4113377 5.4113377 5.4099848) with tilt (-1.4922627e-15 9.5257994e-15 9.6894965e-15) triclinic box = (-1.0919943e-06 -1.0919943e-06 -1.0919943e-06) to (5.4113377 5.4113377 5.4113377) with tilt (-1.4922627e-15 9.5257994e-15 9.6894965e-15) triclinic box = (-1.0919943e-06 -1.0919943e-06 -1.0919943e-06) to (5.4113377 5.4113377 5.4113377) with tilt (-1.4926358e-15 9.5257994e-15 9.6894965e-15) triclinic box = (-1.0919943e-06 -1.0919943e-06 -1.0919943e-06) to (5.4113377 5.4113377 5.4113377) with tilt (-1.4926358e-15 9.5281815e-15 9.6894965e-15) triclinic box = (-1.0919943e-06 -1.0919943e-06 -1.0919943e-06) to (5.4113377 5.4113377 5.4113377) with tilt (-1.4926358e-15 9.5281815e-15 9.6919195e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183716 estimated absolute RMS force accuracy = 1.7113998e-05 estimated relative force accuracy = 1.1885014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019022365 -12.902044 2280210.7 2280210.7 2280210.7 0.018414631 -0.0049085453 0.011700197 -12.902044 2280210.7 2280210.7 2280210.7 0.018414631 -0.0049085453 0.011700197 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0922673e-06 -1.0919943e-06 -1.0919943e-06) to (5.4126905 5.4113377 5.4113377) with tilt (-1.4926358e-15 9.5281815e-15 9.6919195e-15) triclinic box = (-1.0922673e-06 -1.0922673e-06 -1.0919943e-06) to (5.4126905 5.4126905 5.4113377) with tilt (-1.4926358e-15 9.5281815e-15 9.6919195e-15) triclinic box = (-1.0922673e-06 -1.0922673e-06 -1.0922673e-06) to (5.4126905 5.4126905 5.4126905) with tilt (-1.4926358e-15 9.5281815e-15 9.6919195e-15) triclinic box = (-1.0922673e-06 -1.0922673e-06 -1.0922673e-06) to (5.4126905 5.4126905 5.4126905) with tilt (-1.493009e-15 9.5281815e-15 9.6919195e-15) triclinic box = (-1.0922673e-06 -1.0922673e-06 -1.0922673e-06) to (5.4126905 5.4126905 5.4126905) with tilt (-1.493009e-15 9.5305635e-15 9.6919195e-15) triclinic box = (-1.0922673e-06 -1.0922673e-06 -1.0922673e-06) to (5.4126905 5.4126905 5.4126905) with tilt (-1.493009e-15 9.5305635e-15 9.6943425e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371345 estimated absolute RMS force accuracy = 1.7112125e-05 estimated relative force accuracy = 1.1883713e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019068815 -12.900339 2275978.7 2275978.7 2275978.7 0.023327524 0.031593167 0.062165469 -12.900339 2275978.7 2275978.7 2275978.7 0.023327524 0.031593167 0.062165469 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0925403e-06 -1.0922673e-06 -1.0922673e-06) to (5.4140433 5.4126905 5.4126905) with tilt (-1.493009e-15 9.5305635e-15 9.6943425e-15) triclinic box = (-1.0925403e-06 -1.0925403e-06 -1.0922673e-06) to (5.4140433 5.4140433 5.4126905) with tilt (-1.493009e-15 9.5305635e-15 9.6943425e-15) triclinic box = (-1.0925403e-06 -1.0925403e-06 -1.0925403e-06) to (5.4140433 5.4140433 5.4140433) with tilt (-1.493009e-15 9.5305635e-15 9.6943425e-15) triclinic box = (-1.0925403e-06 -1.0925403e-06 -1.0925403e-06) to (5.4140433 5.4140433 5.4140433) with tilt (-1.4933821e-15 9.5305635e-15 9.6943425e-15) triclinic box = (-1.0925403e-06 -1.0925403e-06 -1.0925403e-06) to (5.4140433 5.4140433 5.4140433) with tilt (-1.4933821e-15 9.5329456e-15 9.6943425e-15) triclinic box = (-1.0925403e-06 -1.0925403e-06 -1.0925403e-06) to (5.4140433 5.4140433 5.4140433) with tilt (-1.4933821e-15 9.5329456e-15 9.6967654e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837109 estimated absolute RMS force accuracy = 1.7110253e-05 estimated relative force accuracy = 1.1882413e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019168786 -12.898657 2271756.8 2271756.7 2271756.7 0.013441146 -0.00090411316 0.030271056 -12.898657 2271756.8 2271756.7 2271756.7 0.013441146 -0.00090411316 0.030271056 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0928133e-06 -1.0925403e-06 -1.0925403e-06) to (5.4153962 5.4140433 5.4140433) with tilt (-1.4933821e-15 9.5329456e-15 9.6967654e-15) triclinic box = (-1.0928133e-06 -1.0928133e-06 -1.0925403e-06) to (5.4153962 5.4153962 5.4140433) with tilt (-1.4933821e-15 9.5329456e-15 9.6967654e-15) triclinic box = (-1.0928133e-06 -1.0928133e-06 -1.0928133e-06) to (5.4153962 5.4153962 5.4153962) with tilt (-1.4933821e-15 9.5329456e-15 9.6967654e-15) triclinic box = (-1.0928133e-06 -1.0928133e-06 -1.0928133e-06) to (5.4153962 5.4153962 5.4153962) with tilt (-1.4937553e-15 9.5329456e-15 9.6967654e-15) triclinic box = (-1.0928133e-06 -1.0928133e-06 -1.0928133e-06) to (5.4153962 5.4153962 5.4153962) with tilt (-1.4937553e-15 9.5353276e-15 9.6967654e-15) triclinic box = (-1.0928133e-06 -1.0928133e-06 -1.0928133e-06) to (5.4153962 5.4153962 5.4153962) with tilt (-1.4937553e-15 9.5353276e-15 9.6991884e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370835 estimated absolute RMS force accuracy = 1.7108383e-05 estimated relative force accuracy = 1.1881114e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019222951 -12.896955 2267543.7 2267543.7 2267543.7 0.055345026 0.01502072 0.045240379 -12.896955 2267543.7 2267543.7 2267543.7 0.055345026 0.01502072 0.045240379 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55968 ave 55968 max 55968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55968 Ave neighs/atom = 2798.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0930863e-06 -1.0928133e-06 -1.0928133e-06) to (5.416749 5.4153962 5.4153962) with tilt (-1.4937553e-15 9.5353276e-15 9.6991884e-15) triclinic box = (-1.0930863e-06 -1.0930863e-06 -1.0928133e-06) to (5.416749 5.416749 5.4153962) with tilt (-1.4937553e-15 9.5353276e-15 9.6991884e-15) triclinic box = (-1.0930863e-06 -1.0930863e-06 -1.0930863e-06) to (5.416749 5.416749 5.416749) with tilt (-1.4937553e-15 9.5353276e-15 9.6991884e-15) triclinic box = (-1.0930863e-06 -1.0930863e-06 -1.0930863e-06) to (5.416749 5.416749 5.416749) with tilt (-1.4941285e-15 9.5353276e-15 9.6991884e-15) triclinic box = (-1.0930863e-06 -1.0930863e-06 -1.0930863e-06) to (5.416749 5.416749 5.416749) with tilt (-1.4941285e-15 9.5377097e-15 9.6991884e-15) triclinic box = (-1.0930863e-06 -1.0930863e-06 -1.0930863e-06) to (5.416749 5.416749 5.416749) with tilt (-1.4941285e-15 9.5377097e-15 9.7016114e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837058 estimated absolute RMS force accuracy = 1.7106514e-05 estimated relative force accuracy = 1.1879817e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.001924677 -12.895252 2263338.3 2263338.3 2263338.3 -0.0079932429 -0.0099608499 -0.0058286428 -12.895252 2263338.3 2263338.3 2263338.3 -0.0079932429 -0.0099608499 -0.0058286428 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55776 ave 55776 max 55776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55776 Ave neighs/atom = 2788.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0933593e-06 -1.0930863e-06 -1.0930863e-06) to (5.4181018 5.416749 5.416749) with tilt (-1.4941285e-15 9.5377097e-15 9.7016114e-15) triclinic box = (-1.0933593e-06 -1.0933593e-06 -1.0930863e-06) to (5.4181018 5.4181018 5.416749) with tilt (-1.4941285e-15 9.5377097e-15 9.7016114e-15) triclinic box = (-1.0933593e-06 -1.0933593e-06 -1.0933593e-06) to (5.4181018 5.4181018 5.4181018) with tilt (-1.4941285e-15 9.5377097e-15 9.7016114e-15) triclinic box = (-1.0933593e-06 -1.0933593e-06 -1.0933593e-06) to (5.4181018 5.4181018 5.4181018) with tilt (-1.4945016e-15 9.5377097e-15 9.7016114e-15) triclinic box = (-1.0933593e-06 -1.0933593e-06 -1.0933593e-06) to (5.4181018 5.4181018 5.4181018) with tilt (-1.4945016e-15 9.5400917e-15 9.7016114e-15) triclinic box = (-1.0933593e-06 -1.0933593e-06 -1.0933593e-06) to (5.4181018 5.4181018 5.4181018) with tilt (-1.4945016e-15 9.5400917e-15 9.7040344e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370325 estimated absolute RMS force accuracy = 1.7104648e-05 estimated relative force accuracy = 1.187852e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019298899 -12.893548 2259143.3 2259143.3 2259143.3 -0.038581768 -0.026189435 -0.061370138 -12.893548 2259143.3 2259143.3 2259143.3 -0.038581768 -0.026189435 -0.061370138 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55776 ave 55776 max 55776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55776 Ave neighs/atom = 2788.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0936323e-06 -1.0933593e-06 -1.0933593e-06) to (5.4194547 5.4181018 5.4181018) with tilt (-1.4945016e-15 9.5400917e-15 9.7040344e-15) triclinic box = (-1.0936323e-06 -1.0936323e-06 -1.0933593e-06) to (5.4194547 5.4194547 5.4181018) with tilt (-1.4945016e-15 9.5400917e-15 9.7040344e-15) triclinic box = (-1.0936323e-06 -1.0936323e-06 -1.0936323e-06) to (5.4194547 5.4194547 5.4194547) with tilt (-1.4945016e-15 9.5400917e-15 9.7040344e-15) triclinic box = (-1.0936323e-06 -1.0936323e-06 -1.0936323e-06) to (5.4194547 5.4194547 5.4194547) with tilt (-1.4948748e-15 9.5400917e-15 9.7040344e-15) triclinic box = (-1.0936323e-06 -1.0936323e-06 -1.0936323e-06) to (5.4194547 5.4194547 5.4194547) with tilt (-1.4948748e-15 9.5424737e-15 9.7040344e-15) triclinic box = (-1.0936323e-06 -1.0936323e-06 -1.0936323e-06) to (5.4194547 5.4194547 5.4194547) with tilt (-1.4948748e-15 9.5424737e-15 9.7064574e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837007 estimated absolute RMS force accuracy = 1.7102782e-05 estimated relative force accuracy = 1.1877225e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019383266 -12.891851 2254955.5 2254955.5 2254955.5 -0.012774689 0.033757387 0.039106255 -12.891851 2254955.5 2254955.5 2254955.5 -0.012774689 0.033757387 0.039106255 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55584 ave 55584 max 55584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55584 Ave neighs/atom = 2779.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0939053e-06 -1.0936323e-06 -1.0936323e-06) to (5.4208075 5.4194547 5.4194547) with tilt (-1.4948748e-15 9.5424737e-15 9.7064574e-15) triclinic box = (-1.0939053e-06 -1.0939053e-06 -1.0936323e-06) to (5.4208075 5.4208075 5.4194547) with tilt (-1.4948748e-15 9.5424737e-15 9.7064574e-15) triclinic box = (-1.0939053e-06 -1.0939053e-06 -1.0939053e-06) to (5.4208075 5.4208075 5.4208075) with tilt (-1.4948748e-15 9.5424737e-15 9.7064574e-15) triclinic box = (-1.0939053e-06 -1.0939053e-06 -1.0939053e-06) to (5.4208075 5.4208075 5.4208075) with tilt (-1.4952479e-15 9.5424737e-15 9.7064574e-15) triclinic box = (-1.0939053e-06 -1.0939053e-06 -1.0939053e-06) to (5.4208075 5.4208075 5.4208075) with tilt (-1.4952479e-15 9.5448558e-15 9.7064574e-15) triclinic box = (-1.0939053e-06 -1.0939053e-06 -1.0939053e-06) to (5.4208075 5.4208075 5.4208075) with tilt (-1.4952479e-15 9.5448558e-15 9.7088803e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369815 estimated absolute RMS force accuracy = 1.7100919e-05 estimated relative force accuracy = 1.1875931e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019451253 -12.890156 2250774.4 2250774.5 2250774.5 0.032206321 0.011290208 0.032155267 -12.890156 2250774.4 2250774.5 2250774.5 0.032206321 0.011290208 0.032155267 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55584 ave 55584 max 55584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55584 Ave neighs/atom = 2779.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0941783e-06 -1.0939053e-06 -1.0939053e-06) to (5.4221603 5.4208075 5.4208075) with tilt (-1.4952479e-15 9.5448558e-15 9.7088803e-15) triclinic box = (-1.0941783e-06 -1.0941783e-06 -1.0939053e-06) to (5.4221603 5.4221603 5.4208075) with tilt (-1.4952479e-15 9.5448558e-15 9.7088803e-15) triclinic box = (-1.0941783e-06 -1.0941783e-06 -1.0941783e-06) to (5.4221603 5.4221603 5.4221603) with tilt (-1.4952479e-15 9.5448558e-15 9.7088803e-15) triclinic box = (-1.0941783e-06 -1.0941783e-06 -1.0941783e-06) to (5.4221603 5.4221603 5.4221603) with tilt (-1.4956211e-15 9.5448558e-15 9.7088803e-15) triclinic box = (-1.0941783e-06 -1.0941783e-06 -1.0941783e-06) to (5.4221603 5.4221603 5.4221603) with tilt (-1.4956211e-15 9.5472378e-15 9.7088803e-15) triclinic box = (-1.0941783e-06 -1.0941783e-06 -1.0941783e-06) to (5.4221603 5.4221603 5.4221603) with tilt (-1.4956211e-15 9.5472378e-15 9.7113033e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369561 estimated absolute RMS force accuracy = 1.7099057e-05 estimated relative force accuracy = 1.1874638e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019492458 -12.888446 2246603.7 2246603.7 2246603.7 -0.010819299 0.0065402505 -0.015104196 -12.888446 2246603.7 2246603.7 2246603.7 -0.010819299 0.0065402505 -0.015104196 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55584 ave 55584 max 55584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55584 Ave neighs/atom = 2779.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0944513e-06 -1.0941783e-06 -1.0941783e-06) to (5.4235132 5.4221603 5.4221603) with tilt (-1.4956211e-15 9.5472378e-15 9.7113033e-15) triclinic box = (-1.0944513e-06 -1.0944513e-06 -1.0941783e-06) to (5.4235132 5.4235132 5.4221603) with tilt (-1.4956211e-15 9.5472378e-15 9.7113033e-15) triclinic box = (-1.0944513e-06 -1.0944513e-06 -1.0944513e-06) to (5.4235132 5.4235132 5.4235132) with tilt (-1.4956211e-15 9.5472378e-15 9.7113033e-15) triclinic box = (-1.0944513e-06 -1.0944513e-06 -1.0944513e-06) to (5.4235132 5.4235132 5.4235132) with tilt (-1.4959943e-15 9.5472378e-15 9.7113033e-15) triclinic box = (-1.0944513e-06 -1.0944513e-06 -1.0944513e-06) to (5.4235132 5.4235132 5.4235132) with tilt (-1.4959943e-15 9.5496199e-15 9.7113033e-15) triclinic box = (-1.0944513e-06 -1.0944513e-06 -1.0944513e-06) to (5.4235132 5.4235132 5.4235132) with tilt (-1.4959943e-15 9.5496199e-15 9.7137263e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369306 estimated absolute RMS force accuracy = 1.7097197e-05 estimated relative force accuracy = 1.1873346e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019552149 -12.886735 2242442.7 2242442.7 2242442.7 -0.0021800984 -0.0006044104 0.0054858966 -12.886735 2242442.7 2242442.7 2242442.7 -0.0021800984 -0.0006044104 0.0054858966 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0947243e-06 -1.0944513e-06 -1.0944513e-06) to (5.424866 5.4235132 5.4235132) with tilt (-1.4959943e-15 9.5496199e-15 9.7137263e-15) triclinic box = (-1.0947243e-06 -1.0947243e-06 -1.0944513e-06) to (5.424866 5.424866 5.4235132) with tilt (-1.4959943e-15 9.5496199e-15 9.7137263e-15) triclinic box = (-1.0947243e-06 -1.0947243e-06 -1.0947243e-06) to (5.424866 5.424866 5.424866) with tilt (-1.4959943e-15 9.5496199e-15 9.7137263e-15) triclinic box = (-1.0947243e-06 -1.0947243e-06 -1.0947243e-06) to (5.424866 5.424866 5.424866) with tilt (-1.4963674e-15 9.5496199e-15 9.7137263e-15) triclinic box = (-1.0947243e-06 -1.0947243e-06 -1.0947243e-06) to (5.424866 5.424866 5.424866) with tilt (-1.4963674e-15 9.5520019e-15 9.7137263e-15) triclinic box = (-1.0947243e-06 -1.0947243e-06 -1.0947243e-06) to (5.424866 5.424866 5.424866) with tilt (-1.4963674e-15 9.5520019e-15 9.7161493e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369052 estimated absolute RMS force accuracy = 1.7095338e-05 estimated relative force accuracy = 1.1872055e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019631658 -12.885023 2238288.9 2238288.9 2238288.9 -0.0006669959 -0.024570943 -0.013741595 -12.885023 2238288.9 2238288.9 2238288.9 -0.0006669959 -0.024570943 -0.013741595 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0949973e-06 -1.0947243e-06 -1.0947243e-06) to (5.4262188 5.424866 5.424866) with tilt (-1.4963674e-15 9.5520019e-15 9.7161493e-15) triclinic box = (-1.0949973e-06 -1.0949973e-06 -1.0947243e-06) to (5.4262188 5.4262188 5.424866) with tilt (-1.4963674e-15 9.5520019e-15 9.7161493e-15) triclinic box = (-1.0949973e-06 -1.0949973e-06 -1.0949973e-06) to (5.4262188 5.4262188 5.4262188) with tilt (-1.4963674e-15 9.5520019e-15 9.7161493e-15) triclinic box = (-1.0949973e-06 -1.0949973e-06 -1.0949973e-06) to (5.4262188 5.4262188 5.4262188) with tilt (-1.4967406e-15 9.5520019e-15 9.7161493e-15) triclinic box = (-1.0949973e-06 -1.0949973e-06 -1.0949973e-06) to (5.4262188 5.4262188 5.4262188) with tilt (-1.4967406e-15 9.554384e-15 9.7161493e-15) triclinic box = (-1.0949973e-06 -1.0949973e-06 -1.0949973e-06) to (5.4262188 5.4262188 5.4262188) with tilt (-1.4967406e-15 9.554384e-15 9.7185723e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368797 estimated absolute RMS force accuracy = 1.7093481e-05 estimated relative force accuracy = 1.1870766e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019701198 -12.883324 2234141.1 2234141.1 2234141.1 0.0043163635 0.018856846 0.0047145069 -12.883324 2234141.1 2234141.1 2234141.1 0.0043163635 0.018856846 0.0047145069 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0952703e-06 -1.0949973e-06 -1.0949973e-06) to (5.4275717 5.4262188 5.4262188) with tilt (-1.4967406e-15 9.554384e-15 9.7185723e-15) triclinic box = (-1.0952703e-06 -1.0952703e-06 -1.0949973e-06) to (5.4275717 5.4275717 5.4262188) with tilt (-1.4967406e-15 9.554384e-15 9.7185723e-15) triclinic box = (-1.0952703e-06 -1.0952703e-06 -1.0952703e-06) to (5.4275717 5.4275717 5.4275717) with tilt (-1.4967406e-15 9.554384e-15 9.7185723e-15) triclinic box = (-1.0952703e-06 -1.0952703e-06 -1.0952703e-06) to (5.4275717 5.4275717 5.4275717) with tilt (-1.4971137e-15 9.554384e-15 9.7185723e-15) triclinic box = (-1.0952703e-06 -1.0952703e-06 -1.0952703e-06) to (5.4275717 5.4275717 5.4275717) with tilt (-1.4971137e-15 9.556766e-15 9.7185723e-15) triclinic box = (-1.0952703e-06 -1.0952703e-06 -1.0952703e-06) to (5.4275717 5.4275717 5.4275717) with tilt (-1.4971137e-15 9.556766e-15 9.7209952e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368543 estimated absolute RMS force accuracy = 1.7091626e-05 estimated relative force accuracy = 1.1869477e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019741023 -12.881611 2230003.9 2230003.9 2230003.9 -0.0072646314 0.0053776079 0.023700818 -12.881611 2230003.9 2230003.9 2230003.9 -0.0072646314 0.0053776079 0.023700818 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0955433e-06 -1.0952703e-06 -1.0952703e-06) to (5.4289245 5.4275717 5.4275717) with tilt (-1.4971137e-15 9.556766e-15 9.7209952e-15) triclinic box = (-1.0955433e-06 -1.0955433e-06 -1.0952703e-06) to (5.4289245 5.4289245 5.4275717) with tilt (-1.4971137e-15 9.556766e-15 9.7209952e-15) triclinic box = (-1.0955433e-06 -1.0955433e-06 -1.0955433e-06) to (5.4289245 5.4289245 5.4289245) with tilt (-1.4971137e-15 9.556766e-15 9.7209952e-15) triclinic box = (-1.0955433e-06 -1.0955433e-06 -1.0955433e-06) to (5.4289245 5.4289245 5.4289245) with tilt (-1.4974869e-15 9.556766e-15 9.7209952e-15) triclinic box = (-1.0955433e-06 -1.0955433e-06 -1.0955433e-06) to (5.4289245 5.4289245 5.4289245) with tilt (-1.4974869e-15 9.5591481e-15 9.7209952e-15) triclinic box = (-1.0955433e-06 -1.0955433e-06 -1.0955433e-06) to (5.4289245 5.4289245 5.4289245) with tilt (-1.4974869e-15 9.5591481e-15 9.7234182e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368288 estimated absolute RMS force accuracy = 1.7089772e-05 estimated relative force accuracy = 1.186819e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019805957 -12.879884 2225876.7 2225876.7 2225876.7 0.039184545 0.023240123 0.070102927 -12.879884 2225876.7 2225876.7 2225876.7 0.039184545 0.023240123 0.070102927 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0958163e-06 -1.0955433e-06 -1.0955433e-06) to (5.4302774 5.4289245 5.4289245) with tilt (-1.4974869e-15 9.5591481e-15 9.7234182e-15) triclinic box = (-1.0958163e-06 -1.0958163e-06 -1.0955433e-06) to (5.4302774 5.4302774 5.4289245) with tilt (-1.4974869e-15 9.5591481e-15 9.7234182e-15) triclinic box = (-1.0958163e-06 -1.0958163e-06 -1.0958163e-06) to (5.4302774 5.4302774 5.4302774) with tilt (-1.4974869e-15 9.5591481e-15 9.7234182e-15) triclinic box = (-1.0958163e-06 -1.0958163e-06 -1.0958163e-06) to (5.4302774 5.4302774 5.4302774) with tilt (-1.4978601e-15 9.5591481e-15 9.7234182e-15) triclinic box = (-1.0958163e-06 -1.0958163e-06 -1.0958163e-06) to (5.4302774 5.4302774 5.4302774) with tilt (-1.4978601e-15 9.5615301e-15 9.7234182e-15) triclinic box = (-1.0958163e-06 -1.0958163e-06 -1.0958163e-06) to (5.4302774 5.4302774 5.4302774) with tilt (-1.4978601e-15 9.5615301e-15 9.7258412e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368034 estimated absolute RMS force accuracy = 1.7087921e-05 estimated relative force accuracy = 1.1866904e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019858519 -12.878176 2221756 2221756.1 2221756.1 0.014538272 -0.030430979 -0.016412997 -12.878176 2221756 2221756.1 2221756.1 0.014538272 -0.030430979 -0.016412997 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0960893e-06 -1.0958163e-06 -1.0958163e-06) to (5.4316302 5.4302774 5.4302774) with tilt (-1.4978601e-15 9.5615301e-15 9.7258412e-15) triclinic box = (-1.0960893e-06 -1.0960893e-06 -1.0958163e-06) to (5.4316302 5.4316302 5.4302774) with tilt (-1.4978601e-15 9.5615301e-15 9.7258412e-15) triclinic box = (-1.0960893e-06 -1.0960893e-06 -1.0960893e-06) to (5.4316302 5.4316302 5.4316302) with tilt (-1.4978601e-15 9.5615301e-15 9.7258412e-15) triclinic box = (-1.0960893e-06 -1.0960893e-06 -1.0960893e-06) to (5.4316302 5.4316302 5.4316302) with tilt (-1.4982332e-15 9.5615301e-15 9.7258412e-15) triclinic box = (-1.0960893e-06 -1.0960893e-06 -1.0960893e-06) to (5.4316302 5.4316302 5.4316302) with tilt (-1.4982332e-15 9.5639122e-15 9.7258412e-15) triclinic box = (-1.0960893e-06 -1.0960893e-06 -1.0960893e-06) to (5.4316302 5.4316302 5.4316302) with tilt (-1.4982332e-15 9.5639122e-15 9.7282642e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836778 estimated absolute RMS force accuracy = 1.708607e-05 estimated relative force accuracy = 1.1865619e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019955464 -12.876481 2217640.3 2217640.3 2217640.3 -0.00044470021 -0.0072667782 -0.035319114 -12.876481 2217640.3 2217640.3 2217640.3 -0.00044470021 -0.0072667782 -0.035319114 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0963623e-06 -1.0960893e-06 -1.0960893e-06) to (5.432983 5.4316302 5.4316302) with tilt (-1.4982332e-15 9.5639122e-15 9.7282642e-15) triclinic box = (-1.0963623e-06 -1.0963623e-06 -1.0960893e-06) to (5.432983 5.432983 5.4316302) with tilt (-1.4982332e-15 9.5639122e-15 9.7282642e-15) triclinic box = (-1.0963623e-06 -1.0963623e-06 -1.0963623e-06) to (5.432983 5.432983 5.432983) with tilt (-1.4982332e-15 9.5639122e-15 9.7282642e-15) triclinic box = (-1.0963623e-06 -1.0963623e-06 -1.0963623e-06) to (5.432983 5.432983 5.432983) with tilt (-1.4986064e-15 9.5639122e-15 9.7282642e-15) triclinic box = (-1.0963623e-06 -1.0963623e-06 -1.0963623e-06) to (5.432983 5.432983 5.432983) with tilt (-1.4986064e-15 9.5662942e-15 9.7282642e-15) triclinic box = (-1.0963623e-06 -1.0963623e-06 -1.0963623e-06) to (5.432983 5.432983 5.432983) with tilt (-1.4986064e-15 9.5662942e-15 9.7306871e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367525 estimated absolute RMS force accuracy = 1.7084222e-05 estimated relative force accuracy = 1.1864335e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0019966138 -12.874732 2213540.7 2213540.7 2213540.7 -0.022742719 -0.04050209 -0.040884388 -12.874732 2213540.7 2213540.7 2213540.7 -0.022742719 -0.04050209 -0.040884388 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0966353e-06 -1.0963623e-06 -1.0963623e-06) to (5.4343359 5.432983 5.432983) with tilt (-1.4986064e-15 9.5662942e-15 9.7306871e-15) triclinic box = (-1.0966353e-06 -1.0966353e-06 -1.0963623e-06) to (5.4343359 5.4343359 5.432983) with tilt (-1.4986064e-15 9.5662942e-15 9.7306871e-15) triclinic box = (-1.0966353e-06 -1.0966353e-06 -1.0966353e-06) to (5.4343359 5.4343359 5.4343359) with tilt (-1.4986064e-15 9.5662942e-15 9.7306871e-15) triclinic box = (-1.0966353e-06 -1.0966353e-06 -1.0966353e-06) to (5.4343359 5.4343359 5.4343359) with tilt (-1.4989795e-15 9.5662942e-15 9.7306871e-15) triclinic box = (-1.0966353e-06 -1.0966353e-06 -1.0966353e-06) to (5.4343359 5.4343359 5.4343359) with tilt (-1.4989795e-15 9.5686762e-15 9.7306871e-15) triclinic box = (-1.0966353e-06 -1.0966353e-06 -1.0966353e-06) to (5.4343359 5.4343359 5.4343359) with tilt (-1.4989795e-15 9.5686762e-15 9.7331101e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367271 estimated absolute RMS force accuracy = 1.7082375e-05 estimated relative force accuracy = 1.1863053e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0020033957 -12.873025 2209443.8 2209443.8 2209443.8 -0.022777908 -0.022989882 -0.017604023 -12.873025 2209443.8 2209443.8 2209443.8 -0.022777908 -0.022989882 -0.017604023 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55328 ave 55328 max 55328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55328 Ave neighs/atom = 2766.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0969083e-06 -1.0966353e-06 -1.0966353e-06) to (5.4356887 5.4343359 5.4343359) with tilt (-1.4989795e-15 9.5686762e-15 9.7331101e-15) triclinic box = (-1.0969083e-06 -1.0969083e-06 -1.0966353e-06) to (5.4356887 5.4356887 5.4343359) with tilt (-1.4989795e-15 9.5686762e-15 9.7331101e-15) triclinic box = (-1.0969083e-06 -1.0969083e-06 -1.0969083e-06) to (5.4356887 5.4356887 5.4356887) with tilt (-1.4989795e-15 9.5686762e-15 9.7331101e-15) triclinic box = (-1.0969083e-06 -1.0969083e-06 -1.0969083e-06) to (5.4356887 5.4356887 5.4356887) with tilt (-1.4993527e-15 9.5686762e-15 9.7331101e-15) triclinic box = (-1.0969083e-06 -1.0969083e-06 -1.0969083e-06) to (5.4356887 5.4356887 5.4356887) with tilt (-1.4993527e-15 9.5710583e-15 9.7331101e-15) triclinic box = (-1.0969083e-06 -1.0969083e-06 -1.0969083e-06) to (5.4356887 5.4356887 5.4356887) with tilt (-1.4993527e-15 9.5710583e-15 9.7355331e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367017 estimated absolute RMS force accuracy = 1.7080529e-05 estimated relative force accuracy = 1.1861771e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0020115474 -12.871318 2205354.6 2205354.6 2205354.6 0.024893513 -0.011536324 0.0090599645 -12.871318 2205354.6 2205354.6 2205354.6 0.024893513 -0.011536324 0.0090599645 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55328 ave 55328 max 55328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55328 Ave neighs/atom = 2766.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0971813e-06 -1.0969083e-06 -1.0969083e-06) to (5.4370415 5.4356887 5.4356887) with tilt (-1.4993527e-15 9.5710583e-15 9.7355331e-15) triclinic box = (-1.0971813e-06 -1.0971813e-06 -1.0969083e-06) to (5.4370415 5.4370415 5.4356887) with tilt (-1.4993527e-15 9.5710583e-15 9.7355331e-15) triclinic box = (-1.0971813e-06 -1.0971813e-06 -1.0971813e-06) to (5.4370415 5.4370415 5.4370415) with tilt (-1.4993527e-15 9.5710583e-15 9.7355331e-15) triclinic box = (-1.0971813e-06 -1.0971813e-06 -1.0971813e-06) to (5.4370415 5.4370415 5.4370415) with tilt (-1.4997258e-15 9.5710583e-15 9.7355331e-15) triclinic box = (-1.0971813e-06 -1.0971813e-06 -1.0971813e-06) to (5.4370415 5.4370415 5.4370415) with tilt (-1.4997258e-15 9.5734403e-15 9.7355331e-15) triclinic box = (-1.0971813e-06 -1.0971813e-06 -1.0971813e-06) to (5.4370415 5.4370415 5.4370415) with tilt (-1.4997258e-15 9.5734403e-15 9.7379561e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366763 estimated absolute RMS force accuracy = 1.7078685e-05 estimated relative force accuracy = 1.1860491e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.002016649 -12.869585 2201279.5 2201279.6 2201279.5 0.025705405 0.010132141 0.0074355039 -12.869585 2201279.5 2201279.6 2201279.5 0.025705405 0.010132141 0.0074355039 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.0974543e-06 -1.0971813e-06 -1.0971813e-06) to (5.4383944 5.4370415 5.4370415) with tilt (-1.4997258e-15 9.5734403e-15 9.7379561e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0971813e-06) to (5.4383944 5.4383944 5.4370415) with tilt (-1.4997258e-15 9.5734403e-15 9.7379561e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.4997258e-15 9.5734403e-15 9.7379561e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5734403e-15 9.7379561e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5758224e-15 9.7379561e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5758224e-15 9.7403791e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366509 estimated absolute RMS force accuracy = 1.7076843e-05 estimated relative force accuracy = 1.1859211e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 588 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.0020222178 -12.867854 2197210.6 2197210.7 2197210.6 -0.010696828 -0.0032252444 0.0075211741 -12.867854 2197210.6 2197210.7 2197210.6 -0.010696828 -0.0032252444 0.0075211741 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2197210.6192843262106 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5758224e-15 9.7403791e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5758224e-15 9.7403791e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5758224e-15 9.7403791e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5758224e-15 9.7403791e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5758224e-15 9.7403791e-15) triclinic box = (-1.0974543e-06 -1.0974543e-06 -1.0974543e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-1.500099e-15 9.5758224e-15 9.7403791e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366509 estimated absolute RMS force accuracy = 1.7076843e-05 estimated relative force accuracy = 1.1859211e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 588 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0 -12.867854 2197210.6 2197210.7 2197210.6 -0.010696828 -0.0032252449 0.0075211752 -12.867854 2197210.6 2197210.7 2197210.6 -0.010696828 -0.0032252449 0.0075211752 591 0 -12.867854 2197210.1 2197210 2197210.1 0.036540922 0.027266301 0.028796722 -12.867854 2197210.1 2197210 2197210.1 0.036540922 0.027266301 0.028796722 Loop time of 0.100488 on 1 procs for 3 steps with 20 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.8678537671237 -12.8678544487311 -12.8678544487311 Force two-norm initial, final = 382.06241 382.06234 Force max component initial, final = 220.58384 220.5838 Final line search alpha, max atom move = 8.6468212e-13 1.9073486e-10 Iterations, force evaluations = 3 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087594 | 0.087594 | 0.087594 | 0.0 | 87.17 Bond | 1.4624e-05 | 1.4624e-05 | 1.4624e-05 | 0.0 | 0.01 Kspace | 0.00025389 | 0.00025389 | 0.00025389 | 0.0 | 0.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053139 | 0.0053139 | 0.0053139 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.388e-06 | 9.388e-06 | 9.388e-06 | 0.0 | 0.01 Other | | 0.007302 | | | 7.27 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366509 estimated absolute RMS force accuracy = 1.7076843e-05 estimated relative force accuracy = 1.1859211e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 591 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 591 0.0020222742 -12.867854 2197210.1 2197210 2197210.1 0.036541294 0.027266486 0.028796908 -12.867854 2197210.1 2197210 2197210.1 0.036541294 0.027266486 0.028796908 592 0.0019765644 -12.867855 2197210.1 2197210.1 2197210.1 0.0023930744 0.0074723247 -0.0055675847 -12.867855 2197210.1 2197210.1 2197210.1 0.0023930744 0.0074723247 -0.0055675847 Loop time of 0.0052713 on 1 procs for 1 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.8678544487295 -12.8678544487295 -12.8678548189451 Force two-norm initial, final = 0.0099693501 0.0097724686 Force max component initial, final = 0.0020222742 0.0019765644 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0048978 | 0.0048978 | 0.0048978 | 0.0 | 92.92 Bond | 8.62e-07 | 8.62e-07 | 8.62e-07 | 0.0 | 0.02 Kspace | 1.4648e-05 | 1.4648e-05 | 1.4648e-05 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003137 | 0.0003137 | 0.0003137 | 0.0 | 5.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.425e-05 | | | 0.84 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (-1.1600859e-06 -1.1659155e-06 -1.1659155e-06) to (5.4112025 5.4383944 5.4383944) with tilt (-2.0498045e-15 9.4377916e-15 1.0278836e-14) triclinic box = (-1.1600859e-06 -1.1600859e-06 -1.1659155e-06) to (5.4112025 5.4112025 5.4383944) with tilt (-2.0498045e-15 9.4377916e-15 1.0278836e-14) triclinic box = (-1.1600859e-06 -1.1600859e-06 -1.1600859e-06) to (5.4112025 5.4112025 5.4112025) with tilt (-2.0498045e-15 9.4377916e-15 1.0278836e-14) triclinic box = (-1.1600859e-06 -1.1600859e-06 -1.1600859e-06) to (5.4112025 5.4112025 5.4112025) with tilt (-2.0395555e-15 9.4377916e-15 1.0278836e-14) triclinic box = (-1.1600859e-06 -1.1600859e-06 -1.1600859e-06) to (5.4112025 5.4112025 5.4112025) with tilt (-2.0395555e-15 9.3906027e-15 1.0278836e-14) triclinic box = (-1.1600859e-06 -1.1600859e-06 -1.1600859e-06) to (5.4112025 5.4112025 5.4112025) with tilt (-2.0395555e-15 9.3906027e-15 1.0227442e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371626 estimated absolute RMS force accuracy = 1.7114186e-05 estimated relative force accuracy = 1.1885144e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0018567357 -12.902216 2280633.7 2280633.7 2280633.7 -0.010587912 0.0077939605 -0.034904738 -12.902216 2280633.7 2280633.7 2280633.7 -0.010587912 0.0077939605 -0.034904738 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1603774e-06 -1.1600859e-06 -1.1600859e-06) to (5.4125621 5.4112025 5.4112025) with tilt (-2.0395555e-15 9.3906027e-15 1.0227442e-14) triclinic box = (-1.1603774e-06 -1.1603774e-06 -1.1600859e-06) to (5.4125621 5.4125621 5.4112025) with tilt (-2.0395555e-15 9.3906027e-15 1.0227442e-14) triclinic box = (-1.1603774e-06 -1.1603774e-06 -1.1603774e-06) to (5.4125621 5.4125621 5.4125621) with tilt (-2.0395555e-15 9.3906027e-15 1.0227442e-14) triclinic box = (-1.1603774e-06 -1.1603774e-06 -1.1603774e-06) to (5.4125621 5.4125621 5.4125621) with tilt (-2.040068e-15 9.3906027e-15 1.0227442e-14) triclinic box = (-1.1603774e-06 -1.1603774e-06 -1.1603774e-06) to (5.4125621 5.4125621 5.4125621) with tilt (-2.040068e-15 9.3929621e-15 1.0227442e-14) triclinic box = (-1.1603774e-06 -1.1603774e-06 -1.1603774e-06) to (5.4125621 5.4125621 5.4125621) with tilt (-2.040068e-15 9.3929621e-15 1.0230012e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371369 estimated absolute RMS force accuracy = 1.7112303e-05 estimated relative force accuracy = 1.1883836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0018603404 -12.9005 2276379.6 2276379.6 2276379.6 -0.010310336 0.011054663 -0.018858978 -12.9005 2276379.6 2276379.6 2276379.6 -0.010310336 0.011054663 -0.018858978 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1606689e-06 -1.1603774e-06 -1.1603774e-06) to (5.4139217 5.4125621 5.4125621) with tilt (-2.040068e-15 9.3929621e-15 1.0230012e-14) triclinic box = (-1.1606689e-06 -1.1606689e-06 -1.1603774e-06) to (5.4139217 5.4139217 5.4125621) with tilt (-2.040068e-15 9.3929621e-15 1.0230012e-14) triclinic box = (-1.1606689e-06 -1.1606689e-06 -1.1606689e-06) to (5.4139217 5.4139217 5.4139217) with tilt (-2.040068e-15 9.3929621e-15 1.0230012e-14) triclinic box = (-1.1606689e-06 -1.1606689e-06 -1.1606689e-06) to (5.4139217 5.4139217 5.4139217) with tilt (-2.0405804e-15 9.3929621e-15 1.0230012e-14) triclinic box = (-1.1606689e-06 -1.1606689e-06 -1.1606689e-06) to (5.4139217 5.4139217 5.4139217) with tilt (-2.0405804e-15 9.3953216e-15 1.0230012e-14) triclinic box = (-1.1606689e-06 -1.1606689e-06 -1.1606689e-06) to (5.4139217 5.4139217 5.4139217) with tilt (-2.0405804e-15 9.3953216e-15 1.0232581e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371113 estimated absolute RMS force accuracy = 1.7110421e-05 estimated relative force accuracy = 1.188253e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0018692231 -12.898806 2272136.4 2272136.4 2272136.4 0.0082079598 -0.0071972169 -0.022294635 -12.898806 2272136.4 2272136.4 2272136.4 0.0082079598 -0.0071972169 -0.022294635 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56064 ave 56064 max 56064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56064 Ave neighs/atom = 2803.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1609604e-06 -1.1606689e-06 -1.1606689e-06) to (5.4152813 5.4139217 5.4139217) with tilt (-2.0405804e-15 9.3953216e-15 1.0232581e-14) triclinic box = (-1.1609604e-06 -1.1609604e-06 -1.1606689e-06) to (5.4152813 5.4152813 5.4139217) with tilt (-2.0405804e-15 9.3953216e-15 1.0232581e-14) triclinic box = (-1.1609604e-06 -1.1609604e-06 -1.1609604e-06) to (5.4152813 5.4152813 5.4152813) with tilt (-2.0405804e-15 9.3953216e-15 1.0232581e-14) triclinic box = (-1.1609604e-06 -1.1609604e-06 -1.1609604e-06) to (5.4152813 5.4152813 5.4152813) with tilt (-2.0410929e-15 9.3953216e-15 1.0232581e-14) triclinic box = (-1.1609604e-06 -1.1609604e-06 -1.1609604e-06) to (5.4152813 5.4152813 5.4152813) with tilt (-2.0410929e-15 9.397681e-15 1.0232581e-14) triclinic box = (-1.1609604e-06 -1.1609604e-06 -1.1609604e-06) to (5.4152813 5.4152813 5.4152813) with tilt (-2.0410929e-15 9.397681e-15 1.0235151e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370857 estimated absolute RMS force accuracy = 1.7108542e-05 estimated relative force accuracy = 1.1881225e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0018757923 -12.8971 2267901.5 2267901.5 2267901.6 -0.013042771 -0.014585257 -0.011792503 -12.8971 2267901.5 2267901.5 2267901.6 -0.013042771 -0.014585257 -0.011792503 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55968 ave 55968 max 55968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55968 Ave neighs/atom = 2798.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1612519e-06 -1.1609604e-06 -1.1609604e-06) to (5.4166408 5.4152813 5.4152813) with tilt (-2.0410929e-15 9.397681e-15 1.0235151e-14) triclinic box = (-1.1612519e-06 -1.1612519e-06 -1.1609604e-06) to (5.4166408 5.4166408 5.4152813) with tilt (-2.0410929e-15 9.397681e-15 1.0235151e-14) triclinic box = (-1.1612519e-06 -1.1612519e-06 -1.1612519e-06) to (5.4166408 5.4166408 5.4166408) with tilt (-2.0410929e-15 9.397681e-15 1.0235151e-14) triclinic box = (-1.1612519e-06 -1.1612519e-06 -1.1612519e-06) to (5.4166408 5.4166408 5.4166408) with tilt (-2.0416053e-15 9.397681e-15 1.0235151e-14) triclinic box = (-1.1612519e-06 -1.1612519e-06 -1.1612519e-06) to (5.4166408 5.4166408 5.4166408) with tilt (-2.0416053e-15 9.4000405e-15 1.0235151e-14) triclinic box = (-1.1612519e-06 -1.1612519e-06 -1.1612519e-06) to (5.4166408 5.4166408 5.4166408) with tilt (-2.0416053e-15 9.4000405e-15 1.0237721e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183706 estimated absolute RMS force accuracy = 1.7106664e-05 estimated relative force accuracy = 1.187992e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0018789423 -12.895389 2263673.6 2263673.6 2263673.6 0.024101587 0.061092013 0.046904118 -12.895389 2263673.6 2263673.6 2263673.6 0.024101587 0.061092013 0.046904118 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55776 ave 55776 max 55776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55776 Ave neighs/atom = 2788.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1615433e-06 -1.1612519e-06 -1.1612519e-06) to (5.4180004 5.4166408 5.4166408) with tilt (-2.0416053e-15 9.4000405e-15 1.0237721e-14) triclinic box = (-1.1615433e-06 -1.1615433e-06 -1.1612519e-06) to (5.4180004 5.4180004 5.4166408) with tilt (-2.0416053e-15 9.4000405e-15 1.0237721e-14) triclinic box = (-1.1615433e-06 -1.1615433e-06 -1.1615433e-06) to (5.4180004 5.4180004 5.4180004) with tilt (-2.0416053e-15 9.4000405e-15 1.0237721e-14) triclinic box = (-1.1615433e-06 -1.1615433e-06 -1.1615433e-06) to (5.4180004 5.4180004 5.4180004) with tilt (-2.0421178e-15 9.4000405e-15 1.0237721e-14) triclinic box = (-1.1615433e-06 -1.1615433e-06 -1.1615433e-06) to (5.4180004 5.4180004 5.4180004) with tilt (-2.0421178e-15 9.4023999e-15 1.0237721e-14) triclinic box = (-1.1615433e-06 -1.1615433e-06 -1.1615433e-06) to (5.4180004 5.4180004 5.4180004) with tilt (-2.0421178e-15 9.4023999e-15 1.0240291e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370344 estimated absolute RMS force accuracy = 1.7104787e-05 estimated relative force accuracy = 1.1878617e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0018840641 -12.893677 2259456.9 2259456.9 2259456.9 0.0015657733 -0.019812291 0.009804216 -12.893677 2259456.9 2259456.9 2259456.9 0.0015657733 -0.019812291 0.009804216 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55776 ave 55776 max 55776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55776 Ave neighs/atom = 2788.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1618348e-06 -1.1615433e-06 -1.1615433e-06) to (5.41936 5.4180004 5.4180004) with tilt (-2.0421178e-15 9.4023999e-15 1.0240291e-14) triclinic box = (-1.1618348e-06 -1.1618348e-06 -1.1615433e-06) to (5.41936 5.41936 5.4180004) with tilt (-2.0421178e-15 9.4023999e-15 1.0240291e-14) triclinic box = (-1.1618348e-06 -1.1618348e-06 -1.1618348e-06) to (5.41936 5.41936 5.41936) with tilt (-2.0421178e-15 9.4023999e-15 1.0240291e-14) triclinic box = (-1.1618348e-06 -1.1618348e-06 -1.1618348e-06) to (5.41936 5.41936 5.41936) with tilt (-2.0426302e-15 9.4023999e-15 1.0240291e-14) triclinic box = (-1.1618348e-06 -1.1618348e-06 -1.1618348e-06) to (5.41936 5.41936 5.41936) with tilt (-2.0426302e-15 9.4047594e-15 1.0240291e-14) triclinic box = (-1.1618348e-06 -1.1618348e-06 -1.1618348e-06) to (5.41936 5.41936 5.41936) with tilt (-2.0426302e-15 9.4047594e-15 1.024286e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370088 estimated absolute RMS force accuracy = 1.7102913e-05 estimated relative force accuracy = 1.1877315e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0018924045 -12.89197 2255247.8 2255247.8 2255247.8 -0.021363699 -0.057398564 -0.060339022 -12.89197 2255247.8 2255247.8 2255247.8 -0.021363699 -0.057398564 -0.060339022 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55584 ave 55584 max 55584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55584 Ave neighs/atom = 2779.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1621263e-06 -1.1618348e-06 -1.1618348e-06) to (5.4207196 5.41936 5.41936) with tilt (-2.0426302e-15 9.4047594e-15 1.024286e-14) triclinic box = (-1.1621263e-06 -1.1621263e-06 -1.1618348e-06) to (5.4207196 5.4207196 5.41936) with tilt (-2.0426302e-15 9.4047594e-15 1.024286e-14) triclinic box = (-1.1621263e-06 -1.1621263e-06 -1.1621263e-06) to (5.4207196 5.4207196 5.4207196) with tilt (-2.0426302e-15 9.4047594e-15 1.024286e-14) triclinic box = (-1.1621263e-06 -1.1621263e-06 -1.1621263e-06) to (5.4207196 5.4207196 5.4207196) with tilt (-2.0431427e-15 9.4047594e-15 1.024286e-14) triclinic box = (-1.1621263e-06 -1.1621263e-06 -1.1621263e-06) to (5.4207196 5.4207196 5.4207196) with tilt (-2.0431427e-15 9.4071188e-15 1.024286e-14) triclinic box = (-1.1621263e-06 -1.1621263e-06 -1.1621263e-06) to (5.4207196 5.4207196 5.4207196) with tilt (-2.0431427e-15 9.4071188e-15 1.024543e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369832 estimated absolute RMS force accuracy = 1.710104e-05 estimated relative force accuracy = 1.1876015e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0018984117 -12.890266 2251045.4 2251045.5 2251045.5 -0.0094075457 -0.0037323841 -0.023702064 -12.890266 2251045.4 2251045.5 2251045.5 -0.0094075457 -0.0037323841 -0.023702064 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55584 ave 55584 max 55584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55584 Ave neighs/atom = 2779.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1624178e-06 -1.1621263e-06 -1.1621263e-06) to (5.4220792 5.4207196 5.4207196) with tilt (-2.0431427e-15 9.4071188e-15 1.024543e-14) triclinic box = (-1.1624178e-06 -1.1624178e-06 -1.1621263e-06) to (5.4220792 5.4220792 5.4207196) with tilt (-2.0431427e-15 9.4071188e-15 1.024543e-14) triclinic box = (-1.1624178e-06 -1.1624178e-06 -1.1624178e-06) to (5.4220792 5.4220792 5.4220792) with tilt (-2.0431427e-15 9.4071188e-15 1.024543e-14) triclinic box = (-1.1624178e-06 -1.1624178e-06 -1.1624178e-06) to (5.4220792 5.4220792 5.4220792) with tilt (-2.0436551e-15 9.4071188e-15 1.024543e-14) triclinic box = (-1.1624178e-06 -1.1624178e-06 -1.1624178e-06) to (5.4220792 5.4220792 5.4220792) with tilt (-2.0436551e-15 9.4094783e-15 1.024543e-14) triclinic box = (-1.1624178e-06 -1.1624178e-06 -1.1624178e-06) to (5.4220792 5.4220792 5.4220792) with tilt (-2.0436551e-15 9.4094783e-15 1.0248e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369576 estimated absolute RMS force accuracy = 1.7099168e-05 estimated relative force accuracy = 1.1874715e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019049221 -12.888547 2246853.5 2246853.5 2246853.4 -0.013127704 -0.019538939 0.031423147 -12.888547 2246853.5 2246853.5 2246853.4 -0.013127704 -0.019538939 0.031423147 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55584 ave 55584 max 55584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55584 Ave neighs/atom = 2779.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1627092e-06 -1.1624178e-06 -1.1624178e-06) to (5.4234388 5.4220792 5.4220792) with tilt (-2.0436551e-15 9.4094783e-15 1.0248e-14) triclinic box = (-1.1627092e-06 -1.1627092e-06 -1.1624178e-06) to (5.4234388 5.4234388 5.4220792) with tilt (-2.0436551e-15 9.4094783e-15 1.0248e-14) triclinic box = (-1.1627092e-06 -1.1627092e-06 -1.1627092e-06) to (5.4234388 5.4234388 5.4234388) with tilt (-2.0436551e-15 9.4094783e-15 1.0248e-14) triclinic box = (-1.1627092e-06 -1.1627092e-06 -1.1627092e-06) to (5.4234388 5.4234388 5.4234388) with tilt (-2.0441676e-15 9.4094783e-15 1.0248e-14) triclinic box = (-1.1627092e-06 -1.1627092e-06 -1.1627092e-06) to (5.4234388 5.4234388 5.4234388) with tilt (-2.0441676e-15 9.4118377e-15 1.0248e-14) triclinic box = (-1.1627092e-06 -1.1627092e-06 -1.1627092e-06) to (5.4234388 5.4234388 5.4234388) with tilt (-2.0441676e-15 9.4118377e-15 1.0250569e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836932 estimated absolute RMS force accuracy = 1.7097299e-05 estimated relative force accuracy = 1.1873417e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019098777 -12.88683 2242670.8 2242670.8 2242670.8 0.036538528 0.02923738 0.060051811 -12.88683 2242670.8 2242670.8 2242670.8 0.036538528 0.02923738 0.060051811 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1630007e-06 -1.1627092e-06 -1.1627092e-06) to (5.4247984 5.4234388 5.4234388) with tilt (-2.0441676e-15 9.4118377e-15 1.0250569e-14) triclinic box = (-1.1630007e-06 -1.1630007e-06 -1.1627092e-06) to (5.4247984 5.4247984 5.4234388) with tilt (-2.0441676e-15 9.4118377e-15 1.0250569e-14) triclinic box = (-1.1630007e-06 -1.1630007e-06 -1.1630007e-06) to (5.4247984 5.4247984 5.4247984) with tilt (-2.0441676e-15 9.4118377e-15 1.0250569e-14) triclinic box = (-1.1630007e-06 -1.1630007e-06 -1.1630007e-06) to (5.4247984 5.4247984 5.4247984) with tilt (-2.04468e-15 9.4118377e-15 1.0250569e-14) triclinic box = (-1.1630007e-06 -1.1630007e-06 -1.1630007e-06) to (5.4247984 5.4247984 5.4247984) with tilt (-2.04468e-15 9.4141972e-15 1.0250569e-14) triclinic box = (-1.1630007e-06 -1.1630007e-06 -1.1630007e-06) to (5.4247984 5.4247984 5.4247984) with tilt (-2.04468e-15 9.4141972e-15 1.0253139e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369064 estimated absolute RMS force accuracy = 1.7095431e-05 estimated relative force accuracy = 1.187212e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019173385 -12.885108 2238495.9 2238495.9 2238496 0.012801157 -0.00053346612 0.00070343951 -12.885108 2238495.9 2238495.9 2238496 0.012801157 -0.00053346612 0.00070343951 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1632922e-06 -1.1630007e-06 -1.1630007e-06) to (5.426158 5.4247984 5.4247984) with tilt (-2.04468e-15 9.4141972e-15 1.0253139e-14) triclinic box = (-1.1632922e-06 -1.1632922e-06 -1.1630007e-06) to (5.426158 5.426158 5.4247984) with tilt (-2.04468e-15 9.4141972e-15 1.0253139e-14) triclinic box = (-1.1632922e-06 -1.1632922e-06 -1.1632922e-06) to (5.426158 5.426158 5.426158) with tilt (-2.04468e-15 9.4141972e-15 1.0253139e-14) triclinic box = (-1.1632922e-06 -1.1632922e-06 -1.1632922e-06) to (5.426158 5.426158 5.426158) with tilt (-2.0451925e-15 9.4141972e-15 1.0253139e-14) triclinic box = (-1.1632922e-06 -1.1632922e-06 -1.1632922e-06) to (5.426158 5.426158 5.426158) with tilt (-2.0451925e-15 9.4165566e-15 1.0253139e-14) triclinic box = (-1.1632922e-06 -1.1632922e-06 -1.1632922e-06) to (5.426158 5.426158 5.426158) with tilt (-2.0451925e-15 9.4165566e-15 1.0255709e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368808 estimated absolute RMS force accuracy = 1.7093565e-05 estimated relative force accuracy = 1.1870824e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019242291 -12.883401 2234326.9 2234326.9 2234327 0.0013662739 0.0075137365 -0.00050555661 -12.883401 2234326.9 2234326.9 2234327 0.0013662739 0.0075137365 -0.00050555661 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1635837e-06 -1.1632922e-06 -1.1632922e-06) to (5.4275176 5.426158 5.426158) with tilt (-2.0451925e-15 9.4165566e-15 1.0255709e-14) triclinic box = (-1.1635837e-06 -1.1635837e-06 -1.1632922e-06) to (5.4275176 5.4275176 5.426158) with tilt (-2.0451925e-15 9.4165566e-15 1.0255709e-14) triclinic box = (-1.1635837e-06 -1.1635837e-06 -1.1635837e-06) to (5.4275176 5.4275176 5.4275176) with tilt (-2.0451925e-15 9.4165566e-15 1.0255709e-14) triclinic box = (-1.1635837e-06 -1.1635837e-06 -1.1635837e-06) to (5.4275176 5.4275176 5.4275176) with tilt (-2.0457049e-15 9.4165566e-15 1.0255709e-14) triclinic box = (-1.1635837e-06 -1.1635837e-06 -1.1635837e-06) to (5.4275176 5.4275176 5.4275176) with tilt (-2.0457049e-15 9.4189161e-15 1.0255709e-14) triclinic box = (-1.1635837e-06 -1.1635837e-06 -1.1635837e-06) to (5.4275176 5.4275176 5.4275176) with tilt (-2.0457049e-15 9.4189161e-15 1.0258278e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368553 estimated absolute RMS force accuracy = 1.70917e-05 estimated relative force accuracy = 1.1869529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019284676 -12.881679 2230168.9 2230168.9 2230168.9 0.083154157 0.017674506 0.036458076 -12.881679 2230168.9 2230168.9 2230168.9 0.083154157 0.017674506 0.036458076 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1638752e-06 -1.1635837e-06 -1.1635837e-06) to (5.4288772 5.4275176 5.4275176) with tilt (-2.0457049e-15 9.4189161e-15 1.0258278e-14) triclinic box = (-1.1638752e-06 -1.1638752e-06 -1.1635837e-06) to (5.4288772 5.4288772 5.4275176) with tilt (-2.0457049e-15 9.4189161e-15 1.0258278e-14) triclinic box = (-1.1638752e-06 -1.1638752e-06 -1.1638752e-06) to (5.4288772 5.4288772 5.4288772) with tilt (-2.0457049e-15 9.4189161e-15 1.0258278e-14) triclinic box = (-1.1638752e-06 -1.1638752e-06 -1.1638752e-06) to (5.4288772 5.4288772 5.4288772) with tilt (-2.0462174e-15 9.4189161e-15 1.0258278e-14) triclinic box = (-1.1638752e-06 -1.1638752e-06 -1.1638752e-06) to (5.4288772 5.4288772 5.4288772) with tilt (-2.0462174e-15 9.4212755e-15 1.0258278e-14) triclinic box = (-1.1638752e-06 -1.1638752e-06 -1.1638752e-06) to (5.4288772 5.4288772 5.4288772) with tilt (-2.0462174e-15 9.4212755e-15 1.0260848e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368297 estimated absolute RMS force accuracy = 1.7089837e-05 estimated relative force accuracy = 1.1868235e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019343291 -12.879945 2226020.6 2226020.6 2226020.6 0.014224571 -0.023854225 -0.011031236 -12.879945 2226020.6 2226020.6 2226020.6 0.014224571 -0.023854225 -0.011031236 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1641666e-06 -1.1638752e-06 -1.1638752e-06) to (5.4302368 5.4288772 5.4288772) with tilt (-2.0462174e-15 9.4212755e-15 1.0260848e-14) triclinic box = (-1.1641666e-06 -1.1641666e-06 -1.1638752e-06) to (5.4302368 5.4302368 5.4288772) with tilt (-2.0462174e-15 9.4212755e-15 1.0260848e-14) triclinic box = (-1.1641666e-06 -1.1641666e-06 -1.1641666e-06) to (5.4302368 5.4302368 5.4302368) with tilt (-2.0462174e-15 9.4212755e-15 1.0260848e-14) triclinic box = (-1.1641666e-06 -1.1641666e-06 -1.1641666e-06) to (5.4302368 5.4302368 5.4302368) with tilt (-2.0467298e-15 9.4212755e-15 1.0260848e-14) triclinic box = (-1.1641666e-06 -1.1641666e-06 -1.1641666e-06) to (5.4302368 5.4302368 5.4302368) with tilt (-2.0467298e-15 9.423635e-15 1.0260848e-14) triclinic box = (-1.1641666e-06 -1.1641666e-06 -1.1641666e-06) to (5.4302368 5.4302368 5.4302368) with tilt (-2.0467298e-15 9.423635e-15 1.0263418e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368041 estimated absolute RMS force accuracy = 1.7087976e-05 estimated relative force accuracy = 1.1866942e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019399513 -12.878224 2221879.5 2221879.5 2221879.5 0.018709584 0.017058025 0.041155779 -12.878224 2221879.5 2221879.5 2221879.5 0.018709584 0.017058025 0.041155779 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1644581e-06 -1.1641666e-06 -1.1641666e-06) to (5.4315964 5.4302368 5.4302368) with tilt (-2.0467298e-15 9.423635e-15 1.0263418e-14) triclinic box = (-1.1644581e-06 -1.1644581e-06 -1.1641666e-06) to (5.4315964 5.4315964 5.4302368) with tilt (-2.0467298e-15 9.423635e-15 1.0263418e-14) triclinic box = (-1.1644581e-06 -1.1644581e-06 -1.1644581e-06) to (5.4315964 5.4315964 5.4315964) with tilt (-2.0467298e-15 9.423635e-15 1.0263418e-14) triclinic box = (-1.1644581e-06 -1.1644581e-06 -1.1644581e-06) to (5.4315964 5.4315964 5.4315964) with tilt (-2.0472423e-15 9.423635e-15 1.0263418e-14) triclinic box = (-1.1644581e-06 -1.1644581e-06 -1.1644581e-06) to (5.4315964 5.4315964 5.4315964) with tilt (-2.0472423e-15 9.4259944e-15 1.0263418e-14) triclinic box = (-1.1644581e-06 -1.1644581e-06 -1.1644581e-06) to (5.4315964 5.4315964 5.4315964) with tilt (-2.0472423e-15 9.4259944e-15 1.0265988e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367786 estimated absolute RMS force accuracy = 1.7086116e-05 estimated relative force accuracy = 1.1865651e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019497025 -12.876525 2217742.6 2217742.6 2217742.6 -0.030515009 -0.025251493 -0.039223168 -12.876525 2217742.6 2217742.6 2217742.6 -0.030515009 -0.025251493 -0.039223168 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1647496e-06 -1.1644581e-06 -1.1644581e-06) to (5.432956 5.4315964 5.4315964) with tilt (-2.0472423e-15 9.4259944e-15 1.0265988e-14) triclinic box = (-1.1647496e-06 -1.1647496e-06 -1.1644581e-06) to (5.432956 5.432956 5.4315964) with tilt (-2.0472423e-15 9.4259944e-15 1.0265988e-14) triclinic box = (-1.1647496e-06 -1.1647496e-06 -1.1647496e-06) to (5.432956 5.432956 5.432956) with tilt (-2.0472423e-15 9.4259944e-15 1.0265988e-14) triclinic box = (-1.1647496e-06 -1.1647496e-06 -1.1647496e-06) to (5.432956 5.432956 5.432956) with tilt (-2.0477547e-15 9.4259944e-15 1.0265988e-14) triclinic box = (-1.1647496e-06 -1.1647496e-06 -1.1647496e-06) to (5.432956 5.432956 5.432956) with tilt (-2.0477547e-15 9.4283539e-15 1.0265988e-14) triclinic box = (-1.1647496e-06 -1.1647496e-06 -1.1647496e-06) to (5.432956 5.432956 5.432956) with tilt (-2.0477547e-15 9.4283539e-15 1.0268557e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836753 estimated absolute RMS force accuracy = 1.7084258e-05 estimated relative force accuracy = 1.1864361e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019509715 -12.874766 2213622.5 2213622.6 2213622.6 -0.0045886765 0.0044947219 -0.0028357717 -12.874766 2213622.5 2213622.6 2213622.6 -0.0045886765 0.0044947219 -0.0028357717 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55424 ave 55424 max 55424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55424 Ave neighs/atom = 2771.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1650411e-06 -1.1647496e-06 -1.1647496e-06) to (5.4343156 5.432956 5.432956) with tilt (-2.0477547e-15 9.4283539e-15 1.0268557e-14) triclinic box = (-1.1650411e-06 -1.1650411e-06 -1.1647496e-06) to (5.4343156 5.4343156 5.432956) with tilt (-2.0477547e-15 9.4283539e-15 1.0268557e-14) triclinic box = (-1.1650411e-06 -1.1650411e-06 -1.1650411e-06) to (5.4343156 5.4343156 5.4343156) with tilt (-2.0477547e-15 9.4283539e-15 1.0268557e-14) triclinic box = (-1.1650411e-06 -1.1650411e-06 -1.1650411e-06) to (5.4343156 5.4343156 5.4343156) with tilt (-2.0482672e-15 9.4283539e-15 1.0268557e-14) triclinic box = (-1.1650411e-06 -1.1650411e-06 -1.1650411e-06) to (5.4343156 5.4343156 5.4343156) with tilt (-2.0482672e-15 9.4307133e-15 1.0268557e-14) triclinic box = (-1.1650411e-06 -1.1650411e-06 -1.1650411e-06) to (5.4343156 5.4343156 5.4343156) with tilt (-2.0482672e-15 9.4307133e-15 1.0271127e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367275 estimated absolute RMS force accuracy = 1.7082402e-05 estimated relative force accuracy = 1.1863072e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019566112 -12.873052 2209504.7 2209504.7 2209504.6 0.0054143696 0.0019106547 0.0171444 -12.873052 2209504.7 2209504.7 2209504.6 0.0054143696 0.0019106547 0.0171444 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55328 ave 55328 max 55328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55328 Ave neighs/atom = 2766.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1653326e-06 -1.1650411e-06 -1.1650411e-06) to (5.4356752 5.4343156 5.4343156) with tilt (-2.0482672e-15 9.4307133e-15 1.0271127e-14) triclinic box = (-1.1653326e-06 -1.1653326e-06 -1.1650411e-06) to (5.4356752 5.4356752 5.4343156) with tilt (-2.0482672e-15 9.4307133e-15 1.0271127e-14) triclinic box = (-1.1653326e-06 -1.1653326e-06 -1.1653326e-06) to (5.4356752 5.4356752 5.4356752) with tilt (-2.0482672e-15 9.4307133e-15 1.0271127e-14) triclinic box = (-1.1653326e-06 -1.1653326e-06 -1.1653326e-06) to (5.4356752 5.4356752 5.4356752) with tilt (-2.0487796e-15 9.4307133e-15 1.0271127e-14) triclinic box = (-1.1653326e-06 -1.1653326e-06 -1.1653326e-06) to (5.4356752 5.4356752 5.4356752) with tilt (-2.0487796e-15 9.4330727e-15 1.0271127e-14) triclinic box = (-1.1653326e-06 -1.1653326e-06 -1.1653326e-06) to (5.4356752 5.4356752 5.4356752) with tilt (-2.0487796e-15 9.4330727e-15 1.0273697e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836702 estimated absolute RMS force accuracy = 1.7080547e-05 estimated relative force accuracy = 1.1861784e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019659238 -12.871333 2205395.3 2205395.2 2205395.2 -0.019778806 -0.035250301 -0.059443816 -12.871333 2205395.3 2205395.2 2205395.2 -0.019778806 -0.035250301 -0.059443816 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55328 ave 55328 max 55328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55328 Ave neighs/atom = 2766.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.165624e-06 -1.1653326e-06 -1.1653326e-06) to (5.4370348 5.4356752 5.4356752) with tilt (-2.0487796e-15 9.4330727e-15 1.0273697e-14) triclinic box = (-1.165624e-06 -1.165624e-06 -1.1653326e-06) to (5.4370348 5.4370348 5.4356752) with tilt (-2.0487796e-15 9.4330727e-15 1.0273697e-14) triclinic box = (-1.165624e-06 -1.165624e-06 -1.165624e-06) to (5.4370348 5.4370348 5.4370348) with tilt (-2.0487796e-15 9.4330727e-15 1.0273697e-14) triclinic box = (-1.165624e-06 -1.165624e-06 -1.165624e-06) to (5.4370348 5.4370348 5.4370348) with tilt (-2.0492921e-15 9.4330727e-15 1.0273697e-14) triclinic box = (-1.165624e-06 -1.165624e-06 -1.165624e-06) to (5.4370348 5.4370348 5.4370348) with tilt (-2.0492921e-15 9.4354322e-15 1.0273697e-14) triclinic box = (-1.165624e-06 -1.165624e-06 -1.165624e-06) to (5.4370348 5.4370348 5.4370348) with tilt (-2.0492921e-15 9.4354322e-15 1.0276266e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366764 estimated absolute RMS force accuracy = 1.7078694e-05 estimated relative force accuracy = 1.1860497e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019704169 -12.869595 2201299.3 2201299.3 2201299.3 0.018033899 -0.0060829235 -0.000854336 -12.869595 2201299.3 2201299.3 2201299.3 0.018033899 -0.0060829235 -0.000854336 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1659155e-06 -1.165624e-06 -1.165624e-06) to (5.4383944 5.4370348 5.4370348) with tilt (-2.0492921e-15 9.4354322e-15 1.0276266e-14) triclinic box = (-1.1659155e-06 -1.1659155e-06 -1.165624e-06) to (5.4383944 5.4383944 5.4370348) with tilt (-2.0492921e-15 9.4354322e-15 1.0276266e-14) triclinic box = (-1.1659155e-06 -1.1659155e-06 -1.1659155e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-2.0492921e-15 9.4354322e-15 1.0276266e-14) triclinic box = (-1.1659155e-06 -1.1659155e-06 -1.1659155e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-2.0498045e-15 9.4354322e-15 1.0276266e-14) triclinic box = (-1.1659155e-06 -1.1659155e-06 -1.1659155e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-2.0498045e-15 9.4377916e-15 1.0276266e-14) triclinic box = (-1.1659155e-06 -1.1659155e-06 -1.1659155e-06) to (5.4383944 5.4383944 5.4383944) with tilt (-2.0498045e-15 9.4377916e-15 1.0278836e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366509 estimated absolute RMS force accuracy = 1.7076843e-05 estimated relative force accuracy = 1.1859211e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019765644 -12.867855 2197210.1 2197210.1 2197210.1 0.002392788 0.007472037 -0.005567871 -12.867855 2197210.1 2197210.1 2197210.1 0.002392788 0.007472037 -0.005567871 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.166207e-06 -1.1659155e-06 -1.1659155e-06) to (5.439754 5.4383944 5.4383944) with tilt (-2.0498045e-15 9.4377916e-15 1.0278836e-14) triclinic box = (-1.166207e-06 -1.166207e-06 -1.1659155e-06) to (5.439754 5.439754 5.4383944) with tilt (-2.0498045e-15 9.4377916e-15 1.0278836e-14) triclinic box = (-1.166207e-06 -1.166207e-06 -1.166207e-06) to (5.439754 5.439754 5.439754) with tilt (-2.0498045e-15 9.4377916e-15 1.0278836e-14) triclinic box = (-1.166207e-06 -1.166207e-06 -1.166207e-06) to (5.439754 5.439754 5.439754) with tilt (-2.050317e-15 9.4377916e-15 1.0278836e-14) triclinic box = (-1.166207e-06 -1.166207e-06 -1.166207e-06) to (5.439754 5.439754 5.439754) with tilt (-2.050317e-15 9.4401511e-15 1.0278836e-14) triclinic box = (-1.166207e-06 -1.166207e-06 -1.166207e-06) to (5.439754 5.439754 5.439754) with tilt (-2.050317e-15 9.4401511e-15 1.0281406e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366254 estimated absolute RMS force accuracy = 1.7074993e-05 estimated relative force accuracy = 1.1857927e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.001983893 -12.86613 2193125.5 2193125.5 2193125.5 -0.0091688883 -0.016464929 -0.013482804 -12.86613 2193125.5 2193125.5 2193125.5 -0.0091688883 -0.016464929 -0.013482804 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1664985e-06 -1.166207e-06 -1.166207e-06) to (5.4411136 5.439754 5.439754) with tilt (-2.050317e-15 9.4401511e-15 1.0281406e-14) triclinic box = (-1.1664985e-06 -1.1664985e-06 -1.166207e-06) to (5.4411136 5.4411136 5.439754) with tilt (-2.050317e-15 9.4401511e-15 1.0281406e-14) triclinic box = (-1.1664985e-06 -1.1664985e-06 -1.1664985e-06) to (5.4411136 5.4411136 5.4411136) with tilt (-2.050317e-15 9.4401511e-15 1.0281406e-14) triclinic box = (-1.1664985e-06 -1.1664985e-06 -1.1664985e-06) to (5.4411136 5.4411136 5.4411136) with tilt (-2.0508294e-15 9.4401511e-15 1.0281406e-14) triclinic box = (-1.1664985e-06 -1.1664985e-06 -1.1664985e-06) to (5.4411136 5.4411136 5.4411136) with tilt (-2.0508294e-15 9.4425105e-15 1.0281406e-14) triclinic box = (-1.1664985e-06 -1.1664985e-06 -1.1664985e-06) to (5.4411136 5.4411136 5.4411136) with tilt (-2.0508294e-15 9.4425105e-15 1.0283976e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365999 estimated absolute RMS force accuracy = 1.7073145e-05 estimated relative force accuracy = 1.1856643e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.001984441 -12.864392 2189050.8 2189050.8 2189050.8 -0.018123387 -0.032405317 -0.036241526 -12.864392 2189050.8 2189050.8 2189050.8 -0.018123387 -0.032405317 -0.036241526 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.16679e-06 -1.1664985e-06 -1.1664985e-06) to (5.4424732 5.4411136 5.4411136) with tilt (-2.0508294e-15 9.4425105e-15 1.0283976e-14) triclinic box = (-1.16679e-06 -1.16679e-06 -1.1664985e-06) to (5.4424732 5.4424732 5.4411136) with tilt (-2.0508294e-15 9.4425105e-15 1.0283976e-14) triclinic box = (-1.16679e-06 -1.16679e-06 -1.16679e-06) to (5.4424732 5.4424732 5.4424732) with tilt (-2.0508294e-15 9.4425105e-15 1.0283976e-14) triclinic box = (-1.16679e-06 -1.16679e-06 -1.16679e-06) to (5.4424732 5.4424732 5.4424732) with tilt (-2.0513419e-15 9.4425105e-15 1.0283976e-14) triclinic box = (-1.16679e-06 -1.16679e-06 -1.16679e-06) to (5.4424732 5.4424732 5.4424732) with tilt (-2.0513419e-15 9.44487e-15 1.0283976e-14) triclinic box = (-1.16679e-06 -1.16679e-06 -1.16679e-06) to (5.4424732 5.4424732 5.4424732) with tilt (-2.0513419e-15 9.44487e-15 1.0286545e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365744 estimated absolute RMS force accuracy = 1.7071299e-05 estimated relative force accuracy = 1.1855361e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.001993533 -12.862655 2184986.6 2184986.5 2184986.6 -0.012192107 0.0069966419 0.024082215 -12.862655 2184986.6 2184986.5 2184986.6 -0.012192107 0.0069966419 0.024082215 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1670814e-06 -1.16679e-06 -1.16679e-06) to (5.4438328 5.4424732 5.4424732) with tilt (-2.0513419e-15 9.44487e-15 1.0286545e-14) triclinic box = (-1.1670814e-06 -1.1670814e-06 -1.16679e-06) to (5.4438328 5.4438328 5.4424732) with tilt (-2.0513419e-15 9.44487e-15 1.0286545e-14) triclinic box = (-1.1670814e-06 -1.1670814e-06 -1.1670814e-06) to (5.4438328 5.4438328 5.4438328) with tilt (-2.0513419e-15 9.44487e-15 1.0286545e-14) triclinic box = (-1.1670814e-06 -1.1670814e-06 -1.1670814e-06) to (5.4438328 5.4438328 5.4438328) with tilt (-2.0518544e-15 9.44487e-15 1.0286545e-14) triclinic box = (-1.1670814e-06 -1.1670814e-06 -1.1670814e-06) to (5.4438328 5.4438328 5.4438328) with tilt (-2.0518544e-15 9.4472294e-15 1.0286545e-14) triclinic box = (-1.1670814e-06 -1.1670814e-06 -1.1670814e-06) to (5.4438328 5.4438328 5.4438328) with tilt (-2.0518544e-15 9.4472294e-15 1.0289115e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365489 estimated absolute RMS force accuracy = 1.7069454e-05 estimated relative force accuracy = 1.185408e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0019989541 -12.860914 2180918.8 2180918.8 2180918.8 0.0016498532 -0.026235519 -0.02973209 -12.860914 2180918.8 2180918.8 2180918.8 0.0016498532 -0.026235519 -0.02973209 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1673729e-06 -1.1670814e-06 -1.1670814e-06) to (5.4451924 5.4438328 5.4438328) with tilt (-2.0518544e-15 9.4472294e-15 1.0289115e-14) triclinic box = (-1.1673729e-06 -1.1673729e-06 -1.1670814e-06) to (5.4451924 5.4451924 5.4438328) with tilt (-2.0518544e-15 9.4472294e-15 1.0289115e-14) triclinic box = (-1.1673729e-06 -1.1673729e-06 -1.1673729e-06) to (5.4451924 5.4451924 5.4451924) with tilt (-2.0518544e-15 9.4472294e-15 1.0289115e-14) triclinic box = (-1.1673729e-06 -1.1673729e-06 -1.1673729e-06) to (5.4451924 5.4451924 5.4451924) with tilt (-2.0523668e-15 9.4472294e-15 1.0289115e-14) triclinic box = (-1.1673729e-06 -1.1673729e-06 -1.1673729e-06) to (5.4451924 5.4451924 5.4451924) with tilt (-2.0523668e-15 9.4495889e-15 1.0289115e-14) triclinic box = (-1.1673729e-06 -1.1673729e-06 -1.1673729e-06) to (5.4451924 5.4451924 5.4451924) with tilt (-2.0523668e-15 9.4495889e-15 1.0291685e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365234 estimated absolute RMS force accuracy = 1.7067611e-05 estimated relative force accuracy = 1.18528e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.002001457 -12.859178 2176867.8 2176867.9 2176867.8 0.03520985 0.0017088662 0.020383863 -12.859178 2176867.8 2176867.9 2176867.8 0.03520985 0.0017088662 0.020383863 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1676644e-06 -1.1673729e-06 -1.1673729e-06) to (5.446552 5.4451924 5.4451924) with tilt (-2.0523668e-15 9.4495889e-15 1.0291685e-14) triclinic box = (-1.1676644e-06 -1.1676644e-06 -1.1673729e-06) to (5.446552 5.446552 5.4451924) with tilt (-2.0523668e-15 9.4495889e-15 1.0291685e-14) triclinic box = (-1.1676644e-06 -1.1676644e-06 -1.1676644e-06) to (5.446552 5.446552 5.446552) with tilt (-2.0523668e-15 9.4495889e-15 1.0291685e-14) triclinic box = (-1.1676644e-06 -1.1676644e-06 -1.1676644e-06) to (5.446552 5.446552 5.446552) with tilt (-2.0528793e-15 9.4495889e-15 1.0291685e-14) triclinic box = (-1.1676644e-06 -1.1676644e-06 -1.1676644e-06) to (5.446552 5.446552 5.446552) with tilt (-2.0528793e-15 9.4519483e-15 1.0291685e-14) triclinic box = (-1.1676644e-06 -1.1676644e-06 -1.1676644e-06) to (5.446552 5.446552 5.446552) with tilt (-2.0528793e-15 9.4519483e-15 1.0294254e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364979 estimated absolute RMS force accuracy = 1.706577e-05 estimated relative force accuracy = 1.1851521e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020059101 -12.85744 2172824.8 2172824.8 2172824.8 -0.0031594256 -0.015586836 0.005911968 -12.85744 2172824.8 2172824.8 2172824.8 -0.0031594256 -0.015586836 0.005911968 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1679559e-06 -1.1676644e-06 -1.1676644e-06) to (5.4479116 5.446552 5.446552) with tilt (-2.0528793e-15 9.4519483e-15 1.0294254e-14) triclinic box = (-1.1679559e-06 -1.1679559e-06 -1.1676644e-06) to (5.4479116 5.4479116 5.446552) with tilt (-2.0528793e-15 9.4519483e-15 1.0294254e-14) triclinic box = (-1.1679559e-06 -1.1679559e-06 -1.1679559e-06) to (5.4479116 5.4479116 5.4479116) with tilt (-2.0528793e-15 9.4519483e-15 1.0294254e-14) triclinic box = (-1.1679559e-06 -1.1679559e-06 -1.1679559e-06) to (5.4479116 5.4479116 5.4479116) with tilt (-2.0533917e-15 9.4519483e-15 1.0294254e-14) triclinic box = (-1.1679559e-06 -1.1679559e-06 -1.1679559e-06) to (5.4479116 5.4479116 5.4479116) with tilt (-2.0533917e-15 9.4543078e-15 1.0294254e-14) triclinic box = (-1.1679559e-06 -1.1679559e-06 -1.1679559e-06) to (5.4479116 5.4479116 5.4479116) with tilt (-2.0533917e-15 9.4543078e-15 1.0296824e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364724 estimated absolute RMS force accuracy = 1.706393e-05 estimated relative force accuracy = 1.1850243e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.002013386 -12.855692 2168794.9 2168794.8 2168794.9 0.0062658451 -0.026103373 -0.00045469775 -12.855692 2168794.9 2168794.8 2168794.9 0.0062658451 -0.026103373 -0.00045469775 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1682473e-06 -1.1679559e-06 -1.1679559e-06) to (5.4492712 5.4479116 5.4479116) with tilt (-2.0533917e-15 9.4543078e-15 1.0296824e-14) triclinic box = (-1.1682473e-06 -1.1682473e-06 -1.1679559e-06) to (5.4492712 5.4492712 5.4479116) with tilt (-2.0533917e-15 9.4543078e-15 1.0296824e-14) triclinic box = (-1.1682473e-06 -1.1682473e-06 -1.1682473e-06) to (5.4492712 5.4492712 5.4492712) with tilt (-2.0533917e-15 9.4543078e-15 1.0296824e-14) triclinic box = (-1.1682473e-06 -1.1682473e-06 -1.1682473e-06) to (5.4492712 5.4492712 5.4492712) with tilt (-2.0539042e-15 9.4543078e-15 1.0296824e-14) triclinic box = (-1.1682473e-06 -1.1682473e-06 -1.1682473e-06) to (5.4492712 5.4492712 5.4492712) with tilt (-2.0539042e-15 9.4566672e-15 1.0296824e-14) triclinic box = (-1.1682473e-06 -1.1682473e-06 -1.1682473e-06) to (5.4492712 5.4492712 5.4492712) with tilt (-2.0539042e-15 9.4566672e-15 1.0299394e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364469 estimated absolute RMS force accuracy = 1.7062092e-05 estimated relative force accuracy = 1.1848967e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.002015521 -12.853946 2164769.4 2164769.4 2164769.4 -0.0098819424 0.016525699 0.0084714509 -12.853946 2164769.4 2164769.4 2164769.4 -0.0098819424 0.016525699 0.0084714509 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1685388e-06 -1.1682473e-06 -1.1682473e-06) to (5.4506308 5.4492712 5.4492712) with tilt (-2.0539042e-15 9.4566672e-15 1.0299394e-14) triclinic box = (-1.1685388e-06 -1.1685388e-06 -1.1682473e-06) to (5.4506308 5.4506308 5.4492712) with tilt (-2.0539042e-15 9.4566672e-15 1.0299394e-14) triclinic box = (-1.1685388e-06 -1.1685388e-06 -1.1685388e-06) to (5.4506308 5.4506308 5.4506308) with tilt (-2.0539042e-15 9.4566672e-15 1.0299394e-14) triclinic box = (-1.1685388e-06 -1.1685388e-06 -1.1685388e-06) to (5.4506308 5.4506308 5.4506308) with tilt (-2.0544166e-15 9.4566672e-15 1.0299394e-14) triclinic box = (-1.1685388e-06 -1.1685388e-06 -1.1685388e-06) to (5.4506308 5.4506308 5.4506308) with tilt (-2.0544166e-15 9.4590267e-15 1.0299394e-14) triclinic box = (-1.1685388e-06 -1.1685388e-06 -1.1685388e-06) to (5.4506308 5.4506308 5.4506308) with tilt (-2.0544166e-15 9.4590267e-15 1.0301964e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364215 estimated absolute RMS force accuracy = 1.7060255e-05 estimated relative force accuracy = 1.1847691e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020186101 -12.852202 2160751.1 2160751.2 2160751.2 0.014975579 0.0040577075 -0.025068023 -12.852202 2160751.1 2160751.2 2160751.2 0.014975579 0.0040577075 -0.025068023 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1688303e-06 -1.1685388e-06 -1.1685388e-06) to (5.4519904 5.4506308 5.4506308) with tilt (-2.0544166e-15 9.4590267e-15 1.0301964e-14) triclinic box = (-1.1688303e-06 -1.1688303e-06 -1.1685388e-06) to (5.4519904 5.4519904 5.4506308) with tilt (-2.0544166e-15 9.4590267e-15 1.0301964e-14) triclinic box = (-1.1688303e-06 -1.1688303e-06 -1.1688303e-06) to (5.4519904 5.4519904 5.4519904) with tilt (-2.0544166e-15 9.4590267e-15 1.0301964e-14) triclinic box = (-1.1688303e-06 -1.1688303e-06 -1.1688303e-06) to (5.4519904 5.4519904 5.4519904) with tilt (-2.0549291e-15 9.4590267e-15 1.0301964e-14) triclinic box = (-1.1688303e-06 -1.1688303e-06 -1.1688303e-06) to (5.4519904 5.4519904 5.4519904) with tilt (-2.0549291e-15 9.4613861e-15 1.0301964e-14) triclinic box = (-1.1688303e-06 -1.1688303e-06 -1.1688303e-06) to (5.4519904 5.4519904 5.4519904) with tilt (-2.0549291e-15 9.4613861e-15 1.0304533e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836396 estimated absolute RMS force accuracy = 1.705842e-05 estimated relative force accuracy = 1.1846417e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020285235 -12.850464 2156741.1 2156741.2 2156741.2 0.047070683 -0.015388126 -0.011547888 -12.850464 2156741.1 2156741.2 2156741.2 0.047070683 -0.015388126 -0.011547888 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1691218e-06 -1.1688303e-06 -1.1688303e-06) to (5.45335 5.4519904 5.4519904) with tilt (-2.0549291e-15 9.4613861e-15 1.0304533e-14) triclinic box = (-1.1691218e-06 -1.1691218e-06 -1.1688303e-06) to (5.45335 5.45335 5.4519904) with tilt (-2.0549291e-15 9.4613861e-15 1.0304533e-14) triclinic box = (-1.1691218e-06 -1.1691218e-06 -1.1691218e-06) to (5.45335 5.45335 5.45335) with tilt (-2.0549291e-15 9.4613861e-15 1.0304533e-14) triclinic box = (-1.1691218e-06 -1.1691218e-06 -1.1691218e-06) to (5.45335 5.45335 5.45335) with tilt (-2.0554415e-15 9.4613861e-15 1.0304533e-14) triclinic box = (-1.1691218e-06 -1.1691218e-06 -1.1691218e-06) to (5.45335 5.45335 5.45335) with tilt (-2.0554415e-15 9.4637456e-15 1.0304533e-14) triclinic box = (-1.1691218e-06 -1.1691218e-06 -1.1691218e-06) to (5.45335 5.45335 5.45335) with tilt (-2.0554415e-15 9.4637456e-15 1.0307103e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363705 estimated absolute RMS force accuracy = 1.7056587e-05 estimated relative force accuracy = 1.1845144e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020289981 -12.848703 2152743.9 2152743.9 2152743.9 -0.0121359 -0.038197541 -0.0014595309 -12.848703 2152743.9 2152743.9 2152743.9 -0.0121359 -0.038197541 -0.0014595309 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54848 ave 54848 max 54848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54848 Ave neighs/atom = 2742.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1694133e-06 -1.1691218e-06 -1.1691218e-06) to (5.4547096 5.45335 5.45335) with tilt (-2.0554415e-15 9.4637456e-15 1.0307103e-14) triclinic box = (-1.1694133e-06 -1.1694133e-06 -1.1691218e-06) to (5.4547096 5.4547096 5.45335) with tilt (-2.0554415e-15 9.4637456e-15 1.0307103e-14) triclinic box = (-1.1694133e-06 -1.1694133e-06 -1.1694133e-06) to (5.4547096 5.4547096 5.4547096) with tilt (-2.0554415e-15 9.4637456e-15 1.0307103e-14) triclinic box = (-1.1694133e-06 -1.1694133e-06 -1.1694133e-06) to (5.4547096 5.4547096 5.4547096) with tilt (-2.055954e-15 9.4637456e-15 1.0307103e-14) triclinic box = (-1.1694133e-06 -1.1694133e-06 -1.1694133e-06) to (5.4547096 5.4547096 5.4547096) with tilt (-2.055954e-15 9.466105e-15 1.0307103e-14) triclinic box = (-1.1694133e-06 -1.1694133e-06 -1.1694133e-06) to (5.4547096 5.4547096 5.4547096) with tilt (-2.055954e-15 9.466105e-15 1.0309673e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363451 estimated absolute RMS force accuracy = 1.7054755e-05 estimated relative force accuracy = 1.1843872e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020307945 -12.846949 2148748.9 2148748.9 2148748.9 -0.0099140161 -0.0041763227 0.042316033 -12.846949 2148748.9 2148748.9 2148748.9 -0.0099140161 -0.0041763227 0.042316033 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54544 ave 54544 max 54544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54544 Ave neighs/atom = 2727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1697047e-06 -1.1694133e-06 -1.1694133e-06) to (5.4560692 5.4547096 5.4547096) with tilt (-2.055954e-15 9.466105e-15 1.0309673e-14) triclinic box = (-1.1697047e-06 -1.1697047e-06 -1.1694133e-06) to (5.4560692 5.4560692 5.4547096) with tilt (-2.055954e-15 9.466105e-15 1.0309673e-14) triclinic box = (-1.1697047e-06 -1.1697047e-06 -1.1697047e-06) to (5.4560692 5.4560692 5.4560692) with tilt (-2.055954e-15 9.466105e-15 1.0309673e-14) triclinic box = (-1.1697047e-06 -1.1697047e-06 -1.1697047e-06) to (5.4560692 5.4560692 5.4560692) with tilt (-2.0564664e-15 9.466105e-15 1.0309673e-14) triclinic box = (-1.1697047e-06 -1.1697047e-06 -1.1697047e-06) to (5.4560692 5.4560692 5.4560692) with tilt (-2.0564664e-15 9.4684645e-15 1.0309673e-14) triclinic box = (-1.1697047e-06 -1.1697047e-06 -1.1697047e-06) to (5.4560692 5.4560692 5.4560692) with tilt (-2.0564664e-15 9.4684645e-15 1.0312242e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363196 estimated absolute RMS force accuracy = 1.7052925e-05 estimated relative force accuracy = 1.1842601e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.002035249 -12.845201 2144764 2144764 2144764 0.0058824983 0.039891253 -0.00029902137 -12.845201 2144764 2144764 2144764 0.0058824983 0.039891253 -0.00029902137 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54544 ave 54544 max 54544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54544 Ave neighs/atom = 2727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1699962e-06 -1.1697047e-06 -1.1697047e-06) to (5.4574288 5.4560692 5.4560692) with tilt (-2.0564664e-15 9.4684645e-15 1.0312242e-14) triclinic box = (-1.1699962e-06 -1.1699962e-06 -1.1697047e-06) to (5.4574288 5.4574288 5.4560692) with tilt (-2.0564664e-15 9.4684645e-15 1.0312242e-14) triclinic box = (-1.1699962e-06 -1.1699962e-06 -1.1699962e-06) to (5.4574288 5.4574288 5.4574288) with tilt (-2.0564664e-15 9.4684645e-15 1.0312242e-14) triclinic box = (-1.1699962e-06 -1.1699962e-06 -1.1699962e-06) to (5.4574288 5.4574288 5.4574288) with tilt (-2.0569789e-15 9.4684645e-15 1.0312242e-14) triclinic box = (-1.1699962e-06 -1.1699962e-06 -1.1699962e-06) to (5.4574288 5.4574288 5.4574288) with tilt (-2.0569789e-15 9.4708239e-15 1.0312242e-14) triclinic box = (-1.1699962e-06 -1.1699962e-06 -1.1699962e-06) to (5.4574288 5.4574288 5.4574288) with tilt (-2.0569789e-15 9.4708239e-15 1.0314812e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362942 estimated absolute RMS force accuracy = 1.7051097e-05 estimated relative force accuracy = 1.1841331e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020413456 -12.843456 2140785.9 2140785.8 2140785.8 -0.015891836 0.021545231 0.0058334365 -12.843456 2140785.9 2140785.8 2140785.8 -0.015891836 0.021545231 0.0058334365 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54544 ave 54544 max 54544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54544 Ave neighs/atom = 2727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1702877e-06 -1.1699962e-06 -1.1699962e-06) to (5.4587884 5.4574288 5.4574288) with tilt (-2.0569789e-15 9.4708239e-15 1.0314812e-14) triclinic box = (-1.1702877e-06 -1.1702877e-06 -1.1699962e-06) to (5.4587884 5.4587884 5.4574288) with tilt (-2.0569789e-15 9.4708239e-15 1.0314812e-14) triclinic box = (-1.1702877e-06 -1.1702877e-06 -1.1702877e-06) to (5.4587884 5.4587884 5.4587884) with tilt (-2.0569789e-15 9.4708239e-15 1.0314812e-14) triclinic box = (-1.1702877e-06 -1.1702877e-06 -1.1702877e-06) to (5.4587884 5.4587884 5.4587884) with tilt (-2.0574913e-15 9.4708239e-15 1.0314812e-14) triclinic box = (-1.1702877e-06 -1.1702877e-06 -1.1702877e-06) to (5.4587884 5.4587884 5.4587884) with tilt (-2.0574913e-15 9.4731834e-15 1.0314812e-14) triclinic box = (-1.1702877e-06 -1.1702877e-06 -1.1702877e-06) to (5.4587884 5.4587884 5.4587884) with tilt (-2.0574913e-15 9.4731834e-15 1.0317382e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362688 estimated absolute RMS force accuracy = 1.704927e-05 estimated relative force accuracy = 1.1840063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020424868 -12.841691 2136817.3 2136817.4 2136817.3 0.013883341 -0.0044212794 0.037791207 -12.841691 2136817.3 2136817.4 2136817.3 0.013883341 -0.0044212794 0.037791207 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54448 ave 54448 max 54448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54448 Ave neighs/atom = 2722.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1705792e-06 -1.1702877e-06 -1.1702877e-06) to (5.460148 5.4587884 5.4587884) with tilt (-2.0574913e-15 9.4731834e-15 1.0317382e-14) triclinic box = (-1.1705792e-06 -1.1705792e-06 -1.1702877e-06) to (5.460148 5.460148 5.4587884) with tilt (-2.0574913e-15 9.4731834e-15 1.0317382e-14) triclinic box = (-1.1705792e-06 -1.1705792e-06 -1.1705792e-06) to (5.460148 5.460148 5.460148) with tilt (-2.0574913e-15 9.4731834e-15 1.0317382e-14) triclinic box = (-1.1705792e-06 -1.1705792e-06 -1.1705792e-06) to (5.460148 5.460148 5.460148) with tilt (-2.0580038e-15 9.4731834e-15 1.0317382e-14) triclinic box = (-1.1705792e-06 -1.1705792e-06 -1.1705792e-06) to (5.460148 5.460148 5.460148) with tilt (-2.0580038e-15 9.4755428e-15 1.0317382e-14) triclinic box = (-1.1705792e-06 -1.1705792e-06 -1.1705792e-06) to (5.460148 5.460148 5.460148) with tilt (-2.0580038e-15 9.4755428e-15 1.0319951e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362433 estimated absolute RMS force accuracy = 1.7047445e-05 estimated relative force accuracy = 1.1838795e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.002049895 -12.83994 2132855.7 2132855.7 2132855.7 0.028539449 0.0061300094 0.042691727 -12.83994 2132855.7 2132855.7 2132855.7 0.028539449 0.0061300094 0.042691727 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54448 ave 54448 max 54448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54448 Ave neighs/atom = 2722.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1708707e-06 -1.1705792e-06 -1.1705792e-06) to (5.4615076 5.460148 5.460148) with tilt (-2.0580038e-15 9.4755428e-15 1.0319951e-14) triclinic box = (-1.1708707e-06 -1.1708707e-06 -1.1705792e-06) to (5.4615076 5.4615076 5.460148) with tilt (-2.0580038e-15 9.4755428e-15 1.0319951e-14) triclinic box = (-1.1708707e-06 -1.1708707e-06 -1.1708707e-06) to (5.4615076 5.4615076 5.4615076) with tilt (-2.0580038e-15 9.4755428e-15 1.0319951e-14) triclinic box = (-1.1708707e-06 -1.1708707e-06 -1.1708707e-06) to (5.4615076 5.4615076 5.4615076) with tilt (-2.0585162e-15 9.4755428e-15 1.0319951e-14) triclinic box = (-1.1708707e-06 -1.1708707e-06 -1.1708707e-06) to (5.4615076 5.4615076 5.4615076) with tilt (-2.0585162e-15 9.4779023e-15 1.0319951e-14) triclinic box = (-1.1708707e-06 -1.1708707e-06 -1.1708707e-06) to (5.4615076 5.4615076 5.4615076) with tilt (-2.0585162e-15 9.4779023e-15 1.0322521e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362179 estimated absolute RMS force accuracy = 1.7045621e-05 estimated relative force accuracy = 1.1837529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020516583 -12.838176 2128902.9 2128902.9 2128902.9 -0.0022581412 0.0075647421 0.0082797886 -12.838176 2128902.9 2128902.9 2128902.9 -0.0022581412 0.0075647421 0.0082797886 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54448 ave 54448 max 54448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54448 Ave neighs/atom = 2722.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1711621e-06 -1.1708707e-06 -1.1708707e-06) to (5.4628672 5.4615076 5.4615076) with tilt (-2.0585162e-15 9.4779023e-15 1.0322521e-14) triclinic box = (-1.1711621e-06 -1.1711621e-06 -1.1708707e-06) to (5.4628672 5.4628672 5.4615076) with tilt (-2.0585162e-15 9.4779023e-15 1.0322521e-14) triclinic box = (-1.1711621e-06 -1.1711621e-06 -1.1711621e-06) to (5.4628672 5.4628672 5.4628672) with tilt (-2.0585162e-15 9.4779023e-15 1.0322521e-14) triclinic box = (-1.1711621e-06 -1.1711621e-06 -1.1711621e-06) to (5.4628672 5.4628672 5.4628672) with tilt (-2.0590287e-15 9.4779023e-15 1.0322521e-14) triclinic box = (-1.1711621e-06 -1.1711621e-06 -1.1711621e-06) to (5.4628672 5.4628672 5.4628672) with tilt (-2.0590287e-15 9.4802617e-15 1.0322521e-14) triclinic box = (-1.1711621e-06 -1.1711621e-06 -1.1711621e-06) to (5.4628672 5.4628672 5.4628672) with tilt (-2.0590287e-15 9.4802617e-15 1.0325091e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361925 estimated absolute RMS force accuracy = 1.70438e-05 estimated relative force accuracy = 1.1836264e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020542505 -12.836425 2124956.1 2124956.2 2124956.1 -0.023587545 -0.018814645 -0.022470955 -12.836425 2124956.1 2124956.2 2124956.1 -0.023587545 -0.018814645 -0.022470955 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1714536e-06 -1.1711621e-06 -1.1711621e-06) to (5.4642268 5.4628672 5.4628672) with tilt (-2.0590287e-15 9.4802617e-15 1.0325091e-14) triclinic box = (-1.1714536e-06 -1.1714536e-06 -1.1711621e-06) to (5.4642268 5.4642268 5.4628672) with tilt (-2.0590287e-15 9.4802617e-15 1.0325091e-14) triclinic box = (-1.1714536e-06 -1.1714536e-06 -1.1714536e-06) to (5.4642268 5.4642268 5.4642268) with tilt (-2.0590287e-15 9.4802617e-15 1.0325091e-14) triclinic box = (-1.1714536e-06 -1.1714536e-06 -1.1714536e-06) to (5.4642268 5.4642268 5.4642268) with tilt (-2.0595411e-15 9.4802617e-15 1.0325091e-14) triclinic box = (-1.1714536e-06 -1.1714536e-06 -1.1714536e-06) to (5.4642268 5.4642268 5.4642268) with tilt (-2.0595411e-15 9.4826212e-15 1.0325091e-14) triclinic box = (-1.1714536e-06 -1.1714536e-06 -1.1714536e-06) to (5.4642268 5.4642268 5.4642268) with tilt (-2.0595411e-15 9.4826212e-15 1.0327661e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361671 estimated absolute RMS force accuracy = 1.7041979e-05 estimated relative force accuracy = 1.1835e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020580388 -12.83466 2121018.9 2121018.9 2121018.9 0.013334817 0.025187429 0.035911233 -12.83466 2121018.9 2121018.9 2121018.9 0.013334817 0.025187429 0.035911233 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1717451e-06 -1.1714536e-06 -1.1714536e-06) to (5.4655864 5.4642268 5.4642268) with tilt (-2.0595411e-15 9.4826212e-15 1.0327661e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1714536e-06) to (5.4655864 5.4655864 5.4642268) with tilt (-2.0595411e-15 9.4826212e-15 1.0327661e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0595411e-15 9.4826212e-15 1.0327661e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4826212e-15 1.0327661e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.0327661e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361417 estimated absolute RMS force accuracy = 1.7040161e-05 estimated relative force accuracy = 1.1833737e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 592 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0.0020622082 -12.8329 2117088.2 2117088.1 2117088.2 0.019402616 0.020657794 0.001722909 -12.8329 2117088.2 2117088.1 2117088.2 0.019402616 0.020657794 0.001722909 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2117088.1721293209121 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361417 estimated absolute RMS force accuracy = 1.7040161e-05 estimated relative force accuracy = 1.1833737e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 592 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 592 0 -12.8329 2117088.2 2117088.1 2117088.2 0.019402616 0.020657795 0.0017229109 -12.8329 2117088.2 2117088.1 2117088.2 0.019402616 0.020657795 0.0017229109 593 0 -12.8329 2117088.2 2117088.1 2117088.2 0.019402615 0.020657793 0.0017229096 -12.8329 2117088.2 2117088.1 2117088.2 0.019402615 0.020657793 0.0017229096 Loop time of 0.0373389 on 1 procs for 1 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.8328996636892 -12.8328996636892 -12.8328996636892 Force two-norm initial, final = 373.67994 373.67994 Force max component initial, final = 215.74422 215.74422 Final line search alpha, max atom move = 1.7681573e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032552 | 0.032552 | 0.032552 | 0.0 | 87.18 Bond | 6.089e-06 | 6.089e-06 | 6.089e-06 | 0.0 | 0.02 Kspace | 9.5091e-05 | 9.5091e-05 | 9.5091e-05 | 0.0 | 0.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002024 | 0.002024 | 0.002024 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.657e-06 | 3.657e-06 | 3.657e-06 | 0.0 | 0.01 Other | | 0.002658 | | | 7.12 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361417 estimated absolute RMS force accuracy = 1.7040161e-05 estimated relative force accuracy = 1.1833737e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 593 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 593 0.0020622082 -12.8329 2117088.2 2117088.1 2117088.2 0.019402615 0.020657804 0.0017229229 -12.8329 2117088.2 2117088.1 2117088.2 0.019402615 0.020657804 0.0017229229 594 0.0020146217 -12.8329 2117088.1 2117088.1 2117088.2 -0.020960679 -0.031959109 -0.057011124 -12.8329 2117088.1 2117088.1 2117088.2 -0.020960679 -0.031959109 -0.057011124 Loop time of 0.0051766 on 1 procs for 1 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.8328996636892 -12.8328996636892 -12.8328995016087 Force two-norm initial, final = 0.010096418 0.0098665956 Force max component initial, final = 0.0020622082 0.0020146217 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004813 | 0.004813 | 0.004813 | 0.0 | 92.98 Bond | 9.63e-07 | 9.63e-07 | 9.63e-07 | 0.0 | 0.02 Kspace | 1.4547e-05 | 1.4547e-05 | 1.4547e-05 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030453 | 0.00030453 | 0.00030453 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.358e-05 | | | 0.84 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (-1.1658864e-06 -1.1717451e-06 -1.1717451e-06) to (5.4382585 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1658864e-06 -1.1658864e-06 -1.1717451e-06) to (5.4382585 5.4382585 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1658864e-06 -1.1658864e-06 -1.1658864e-06) to (5.4382585 5.4382585 5.4382585) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1658864e-06 -1.1658864e-06 -1.1658864e-06) to (5.4382585 5.4382585 5.4382585) with tilt (-2.0497533e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.1658864e-06 -1.1658864e-06 -1.1658864e-06) to (5.4382585 5.4382585 5.4382585) with tilt (-2.0497533e-15 9.4375557e-15 1.033023e-14) triclinic box = (-1.1658864e-06 -1.1658864e-06 -1.1658864e-06) to (5.4382585 5.4382585 5.4382585) with tilt (-2.0497533e-15 9.4375557e-15 1.0278579e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366535 estimated absolute RMS force accuracy = 1.7077028e-05 estimated relative force accuracy = 1.185934e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019289222 -12.868026 2197619 2197619 2197619 -0.023852336 -0.0050723933 -0.0095558386 -12.868026 2197619 2197619 2197619 -0.023852336 -0.0050723933 -0.0095558386 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1661793e-06 -1.1658864e-06 -1.1658864e-06) to (5.4396249 5.4382585 5.4382585) with tilt (-2.0497533e-15 9.4375557e-15 1.0278579e-14) triclinic box = (-1.1661793e-06 -1.1661793e-06 -1.1658864e-06) to (5.4396249 5.4396249 5.4382585) with tilt (-2.0497533e-15 9.4375557e-15 1.0278579e-14) triclinic box = (-1.1661793e-06 -1.1661793e-06 -1.1661793e-06) to (5.4396249 5.4396249 5.4396249) with tilt (-2.0497533e-15 9.4375557e-15 1.0278579e-14) triclinic box = (-1.1661793e-06 -1.1661793e-06 -1.1661793e-06) to (5.4396249 5.4396249 5.4396249) with tilt (-2.0502683e-15 9.4375557e-15 1.0278579e-14) triclinic box = (-1.1661793e-06 -1.1661793e-06 -1.1661793e-06) to (5.4396249 5.4396249 5.4396249) with tilt (-2.0502683e-15 9.4399269e-15 1.0278579e-14) triclinic box = (-1.1661793e-06 -1.1661793e-06 -1.1661793e-06) to (5.4396249 5.4396249 5.4396249) with tilt (-2.0502683e-15 9.4399269e-15 1.0281162e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366278 estimated absolute RMS force accuracy = 1.7075169e-05 estimated relative force accuracy = 1.1858049e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019362953 -12.866297 2193513 2193513 2193513 0.014318686 0.018032486 0.0091615031 -12.866297 2193513 2193513 2193513 0.014318686 0.018032486 0.0091615031 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1664722e-06 -1.1661793e-06 -1.1661793e-06) to (5.4409913 5.4396249 5.4396249) with tilt (-2.0502683e-15 9.4399269e-15 1.0281162e-14) triclinic box = (-1.1664722e-06 -1.1664722e-06 -1.1661793e-06) to (5.4409913 5.4409913 5.4396249) with tilt (-2.0502683e-15 9.4399269e-15 1.0281162e-14) triclinic box = (-1.1664722e-06 -1.1664722e-06 -1.1664722e-06) to (5.4409913 5.4409913 5.4409913) with tilt (-2.0502683e-15 9.4399269e-15 1.0281162e-14) triclinic box = (-1.1664722e-06 -1.1664722e-06 -1.1664722e-06) to (5.4409913 5.4409913 5.4409913) with tilt (-2.0507833e-15 9.4399269e-15 1.0281162e-14) triclinic box = (-1.1664722e-06 -1.1664722e-06 -1.1664722e-06) to (5.4409913 5.4409913 5.4409913) with tilt (-2.0507833e-15 9.4422982e-15 1.0281162e-14) triclinic box = (-1.1664722e-06 -1.1664722e-06 -1.1664722e-06) to (5.4409913 5.4409913 5.4409913) with tilt (-2.0507833e-15 9.4422982e-15 1.0283744e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366022 estimated absolute RMS force accuracy = 1.7073312e-05 estimated relative force accuracy = 1.1856759e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019380177 -12.864547 2189417.4 2189417.4 2189417.4 0.00063533294 0.019442438 0.0085337666 -12.864547 2189417.4 2189417.4 2189417.4 0.00063533294 0.019442438 0.0085337666 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1667652e-06 -1.1664722e-06 -1.1664722e-06) to (5.4423577 5.4409913 5.4409913) with tilt (-2.0507833e-15 9.4422982e-15 1.0283744e-14) triclinic box = (-1.1667652e-06 -1.1667652e-06 -1.1664722e-06) to (5.4423577 5.4423577 5.4409913) with tilt (-2.0507833e-15 9.4422982e-15 1.0283744e-14) triclinic box = (-1.1667652e-06 -1.1667652e-06 -1.1667652e-06) to (5.4423577 5.4423577 5.4423577) with tilt (-2.0507833e-15 9.4422982e-15 1.0283744e-14) triclinic box = (-1.1667652e-06 -1.1667652e-06 -1.1667652e-06) to (5.4423577 5.4423577 5.4423577) with tilt (-2.0512983e-15 9.4422982e-15 1.0283744e-14) triclinic box = (-1.1667652e-06 -1.1667652e-06 -1.1667652e-06) to (5.4423577 5.4423577 5.4423577) with tilt (-2.0512983e-15 9.4446694e-15 1.0283744e-14) triclinic box = (-1.1667652e-06 -1.1667652e-06 -1.1667652e-06) to (5.4423577 5.4423577 5.4423577) with tilt (-2.0512983e-15 9.4446694e-15 1.0286327e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365765 estimated absolute RMS force accuracy = 1.7071456e-05 estimated relative force accuracy = 1.185547e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019457077 -12.862804 2185331.7 2185331.7 2185331.8 -0.0077660867 -0.011220987 -0.0074393699 -12.862804 2185331.7 2185331.7 2185331.8 -0.0077660867 -0.011220987 -0.0074393699 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55232 ave 55232 max 55232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55232 Ave neighs/atom = 2761.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1670581e-06 -1.1667652e-06 -1.1667652e-06) to (5.4437241 5.4423577 5.4423577) with tilt (-2.0512983e-15 9.4446694e-15 1.0286327e-14) triclinic box = (-1.1670581e-06 -1.1670581e-06 -1.1667652e-06) to (5.4437241 5.4437241 5.4423577) with tilt (-2.0512983e-15 9.4446694e-15 1.0286327e-14) triclinic box = (-1.1670581e-06 -1.1670581e-06 -1.1670581e-06) to (5.4437241 5.4437241 5.4437241) with tilt (-2.0512983e-15 9.4446694e-15 1.0286327e-14) triclinic box = (-1.1670581e-06 -1.1670581e-06 -1.1670581e-06) to (5.4437241 5.4437241 5.4437241) with tilt (-2.0518134e-15 9.4446694e-15 1.0286327e-14) triclinic box = (-1.1670581e-06 -1.1670581e-06 -1.1670581e-06) to (5.4437241 5.4437241 5.4437241) with tilt (-2.0518134e-15 9.4470407e-15 1.0286327e-14) triclinic box = (-1.1670581e-06 -1.1670581e-06 -1.1670581e-06) to (5.4437241 5.4437241 5.4437241) with tilt (-2.0518134e-15 9.4470407e-15 1.0288909e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365509 estimated absolute RMS force accuracy = 1.7069602e-05 estimated relative force accuracy = 1.1854182e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019517872 -12.861055 2181242.9 2181242.9 2181242.9 -0.038743968 -0.010101909 -0.015958913 -12.861055 2181242.9 2181242.9 2181242.9 -0.038743968 -0.010101909 -0.015958913 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1673511e-06 -1.1670581e-06 -1.1670581e-06) to (5.4450905 5.4437241 5.4437241) with tilt (-2.0518134e-15 9.4470407e-15 1.0288909e-14) triclinic box = (-1.1673511e-06 -1.1673511e-06 -1.1670581e-06) to (5.4450905 5.4450905 5.4437241) with tilt (-2.0518134e-15 9.4470407e-15 1.0288909e-14) triclinic box = (-1.1673511e-06 -1.1673511e-06 -1.1673511e-06) to (5.4450905 5.4450905 5.4450905) with tilt (-2.0518134e-15 9.4470407e-15 1.0288909e-14) triclinic box = (-1.1673511e-06 -1.1673511e-06 -1.1673511e-06) to (5.4450905 5.4450905 5.4450905) with tilt (-2.0523284e-15 9.4470407e-15 1.0288909e-14) triclinic box = (-1.1673511e-06 -1.1673511e-06 -1.1673511e-06) to (5.4450905 5.4450905 5.4450905) with tilt (-2.0523284e-15 9.4494119e-15 1.0288909e-14) triclinic box = (-1.1673511e-06 -1.1673511e-06 -1.1673511e-06) to (5.4450905 5.4450905 5.4450905) with tilt (-2.0523284e-15 9.4494119e-15 1.0291492e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365253 estimated absolute RMS force accuracy = 1.7067749e-05 estimated relative force accuracy = 1.1852896e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019546009 -12.859308 2177171.5 2177171.5 2177171.5 0.042978742 0.010557598 0.013669796 -12.859308 2177171.5 2177171.5 2177171.5 0.042978742 0.010557598 0.013669796 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.167644e-06 -1.1673511e-06 -1.1673511e-06) to (5.4464568 5.4450905 5.4450905) with tilt (-2.0523284e-15 9.4494119e-15 1.0291492e-14) triclinic box = (-1.167644e-06 -1.167644e-06 -1.1673511e-06) to (5.4464568 5.4464568 5.4450905) with tilt (-2.0523284e-15 9.4494119e-15 1.0291492e-14) triclinic box = (-1.167644e-06 -1.167644e-06 -1.167644e-06) to (5.4464568 5.4464568 5.4464568) with tilt (-2.0523284e-15 9.4494119e-15 1.0291492e-14) triclinic box = (-1.167644e-06 -1.167644e-06 -1.167644e-06) to (5.4464568 5.4464568 5.4464568) with tilt (-2.0528434e-15 9.4494119e-15 1.0291492e-14) triclinic box = (-1.167644e-06 -1.167644e-06 -1.167644e-06) to (5.4464568 5.4464568 5.4464568) with tilt (-2.0528434e-15 9.4517832e-15 1.0291492e-14) triclinic box = (-1.167644e-06 -1.167644e-06 -1.167644e-06) to (5.4464568 5.4464568 5.4464568) with tilt (-2.0528434e-15 9.4517832e-15 1.0294075e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364997 estimated absolute RMS force accuracy = 1.7065899e-05 estimated relative force accuracy = 1.1851611e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019585834 -12.857561 2173107.8 2173107.8 2173107.8 -0.023396343 -0.027377113 -0.050825715 -12.857561 2173107.8 2173107.8 2173107.8 -0.023396343 -0.027377113 -0.050825715 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1679369e-06 -1.167644e-06 -1.167644e-06) to (5.4478232 5.4464568 5.4464568) with tilt (-2.0528434e-15 9.4517832e-15 1.0294075e-14) triclinic box = (-1.1679369e-06 -1.1679369e-06 -1.167644e-06) to (5.4478232 5.4478232 5.4464568) with tilt (-2.0528434e-15 9.4517832e-15 1.0294075e-14) triclinic box = (-1.1679369e-06 -1.1679369e-06 -1.1679369e-06) to (5.4478232 5.4478232 5.4478232) with tilt (-2.0528434e-15 9.4517832e-15 1.0294075e-14) triclinic box = (-1.1679369e-06 -1.1679369e-06 -1.1679369e-06) to (5.4478232 5.4478232 5.4478232) with tilt (-2.0533584e-15 9.4517832e-15 1.0294075e-14) triclinic box = (-1.1679369e-06 -1.1679369e-06 -1.1679369e-06) to (5.4478232 5.4478232 5.4478232) with tilt (-2.0533584e-15 9.4541544e-15 1.0294075e-14) triclinic box = (-1.1679369e-06 -1.1679369e-06 -1.1679369e-06) to (5.4478232 5.4478232 5.4478232) with tilt (-2.0533584e-15 9.4541544e-15 1.0296657e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364741 estimated absolute RMS force accuracy = 1.7064049e-05 estimated relative force accuracy = 1.1850326e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019666292 -12.855804 2169056.9 2169056.9 2169057 -0.019384953 -0.0068788777 -0.051929298 -12.855804 2169056.9 2169056.9 2169057 -0.019384953 -0.0068788777 -0.051929298 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1682299e-06 -1.1679369e-06 -1.1679369e-06) to (5.4491896 5.4478232 5.4478232) with tilt (-2.0533584e-15 9.4541544e-15 1.0296657e-14) triclinic box = (-1.1682299e-06 -1.1682299e-06 -1.1679369e-06) to (5.4491896 5.4491896 5.4478232) with tilt (-2.0533584e-15 9.4541544e-15 1.0296657e-14) triclinic box = (-1.1682299e-06 -1.1682299e-06 -1.1682299e-06) to (5.4491896 5.4491896 5.4491896) with tilt (-2.0533584e-15 9.4541544e-15 1.0296657e-14) triclinic box = (-1.1682299e-06 -1.1682299e-06 -1.1682299e-06) to (5.4491896 5.4491896 5.4491896) with tilt (-2.0538734e-15 9.4541544e-15 1.0296657e-14) triclinic box = (-1.1682299e-06 -1.1682299e-06 -1.1682299e-06) to (5.4491896 5.4491896 5.4491896) with tilt (-2.0538734e-15 9.4565257e-15 1.0296657e-14) triclinic box = (-1.1682299e-06 -1.1682299e-06 -1.1682299e-06) to (5.4491896 5.4491896 5.4491896) with tilt (-2.0538734e-15 9.4565257e-15 1.029924e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364484 estimated absolute RMS force accuracy = 1.7062202e-05 estimated relative force accuracy = 1.1849043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019684455 -12.854051 2165010.9 2165010.8 2165010.9 -0.0017807189 -0.017331661 -0.026920898 -12.854051 2165010.9 2165010.8 2165010.9 -0.0017807189 -0.017331661 -0.026920898 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1685228e-06 -1.1682299e-06 -1.1682299e-06) to (5.450556 5.4491896 5.4491896) with tilt (-2.0538734e-15 9.4565257e-15 1.029924e-14) triclinic box = (-1.1685228e-06 -1.1685228e-06 -1.1682299e-06) to (5.450556 5.450556 5.4491896) with tilt (-2.0538734e-15 9.4565257e-15 1.029924e-14) triclinic box = (-1.1685228e-06 -1.1685228e-06 -1.1685228e-06) to (5.450556 5.450556 5.450556) with tilt (-2.0538734e-15 9.4565257e-15 1.029924e-14) triclinic box = (-1.1685228e-06 -1.1685228e-06 -1.1685228e-06) to (5.450556 5.450556 5.450556) with tilt (-2.0543884e-15 9.4565257e-15 1.029924e-14) triclinic box = (-1.1685228e-06 -1.1685228e-06 -1.1685228e-06) to (5.450556 5.450556 5.450556) with tilt (-2.0543884e-15 9.4588969e-15 1.029924e-14) triclinic box = (-1.1685228e-06 -1.1685228e-06 -1.1685228e-06) to (5.450556 5.450556 5.450556) with tilt (-2.0543884e-15 9.4588969e-15 1.0301822e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364229 estimated absolute RMS force accuracy = 1.7060356e-05 estimated relative force accuracy = 1.1847762e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.001970814 -12.8523 2160971.4 2160971.4 2160971.4 0.021638446 -0.0098570656 -0.048155037 -12.8523 2160971.4 2160971.4 2160971.4 0.021638446 -0.0098570656 -0.048155037 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1688157e-06 -1.1685228e-06 -1.1685228e-06) to (5.4519224 5.450556 5.450556) with tilt (-2.0543884e-15 9.4588969e-15 1.0301822e-14) triclinic box = (-1.1688157e-06 -1.1688157e-06 -1.1685228e-06) to (5.4519224 5.4519224 5.450556) with tilt (-2.0543884e-15 9.4588969e-15 1.0301822e-14) triclinic box = (-1.1688157e-06 -1.1688157e-06 -1.1688157e-06) to (5.4519224 5.4519224 5.4519224) with tilt (-2.0543884e-15 9.4588969e-15 1.0301822e-14) triclinic box = (-1.1688157e-06 -1.1688157e-06 -1.1688157e-06) to (5.4519224 5.4519224 5.4519224) with tilt (-2.0549034e-15 9.4588969e-15 1.0301822e-14) triclinic box = (-1.1688157e-06 -1.1688157e-06 -1.1688157e-06) to (5.4519224 5.4519224 5.4519224) with tilt (-2.0549034e-15 9.4612681e-15 1.0301822e-14) triclinic box = (-1.1688157e-06 -1.1688157e-06 -1.1688157e-06) to (5.4519224 5.4519224 5.4519224) with tilt (-2.0549034e-15 9.4612681e-15 1.0304405e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363973 estimated absolute RMS force accuracy = 1.7058512e-05 estimated relative force accuracy = 1.1846481e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019809714 -12.85055 2156941.7 2156941.7 2156941.7 -0.058924717 -0.03169928 -0.044120247 -12.85055 2156941.7 2156941.7 2156941.7 -0.058924717 -0.03169928 -0.044120247 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1691087e-06 -1.1688157e-06 -1.1688157e-06) to (5.4532888 5.4519224 5.4519224) with tilt (-2.0549034e-15 9.4612681e-15 1.0304405e-14) triclinic box = (-1.1691087e-06 -1.1691087e-06 -1.1688157e-06) to (5.4532888 5.4532888 5.4519224) with tilt (-2.0549034e-15 9.4612681e-15 1.0304405e-14) triclinic box = (-1.1691087e-06 -1.1691087e-06 -1.1691087e-06) to (5.4532888 5.4532888 5.4532888) with tilt (-2.0549034e-15 9.4612681e-15 1.0304405e-14) triclinic box = (-1.1691087e-06 -1.1691087e-06 -1.1691087e-06) to (5.4532888 5.4532888 5.4532888) with tilt (-2.0554184e-15 9.4612681e-15 1.0304405e-14) triclinic box = (-1.1691087e-06 -1.1691087e-06 -1.1691087e-06) to (5.4532888 5.4532888 5.4532888) with tilt (-2.0554184e-15 9.4636394e-15 1.0304405e-14) triclinic box = (-1.1691087e-06 -1.1691087e-06 -1.1691087e-06) to (5.4532888 5.4532888 5.4532888) with tilt (-2.0554184e-15 9.4636394e-15 1.0306987e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363717 estimated absolute RMS force accuracy = 1.7056669e-05 estimated relative force accuracy = 1.1845201e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019823592 -12.848782 2152923.8 2152923.8 2152923.7 -0.0020156433 0.012385333 0.021513462 -12.848782 2152923.8 2152923.8 2152923.7 -0.0020156433 0.012385333 0.021513462 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54944 ave 54944 max 54944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54944 Ave neighs/atom = 2747.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1694016e-06 -1.1691087e-06 -1.1691087e-06) to (5.4546552 5.4532888 5.4532888) with tilt (-2.0554184e-15 9.4636394e-15 1.0306987e-14) triclinic box = (-1.1694016e-06 -1.1694016e-06 -1.1691087e-06) to (5.4546552 5.4546552 5.4532888) with tilt (-2.0554184e-15 9.4636394e-15 1.0306987e-14) triclinic box = (-1.1694016e-06 -1.1694016e-06 -1.1694016e-06) to (5.4546552 5.4546552 5.4546552) with tilt (-2.0554184e-15 9.4636394e-15 1.0306987e-14) triclinic box = (-1.1694016e-06 -1.1694016e-06 -1.1694016e-06) to (5.4546552 5.4546552 5.4546552) with tilt (-2.0559335e-15 9.4636394e-15 1.0306987e-14) triclinic box = (-1.1694016e-06 -1.1694016e-06 -1.1694016e-06) to (5.4546552 5.4546552 5.4546552) with tilt (-2.0559335e-15 9.4660106e-15 1.0306987e-14) triclinic box = (-1.1694016e-06 -1.1694016e-06 -1.1694016e-06) to (5.4546552 5.4546552 5.4546552) with tilt (-2.0559335e-15 9.4660106e-15 1.030957e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363461 estimated absolute RMS force accuracy = 1.7054829e-05 estimated relative force accuracy = 1.1843923e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019833073 -12.847019 2148908.4 2148908.5 2148908.5 -0.047120502 -0.01222222 0.044779689 -12.847019 2148908.4 2148908.5 2148908.5 -0.047120502 -0.01222222 0.044779689 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54544 ave 54544 max 54544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54544 Ave neighs/atom = 2727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1696945e-06 -1.1694016e-06 -1.1694016e-06) to (5.4560216 5.4546552 5.4546552) with tilt (-2.0559335e-15 9.4660106e-15 1.030957e-14) triclinic box = (-1.1696945e-06 -1.1696945e-06 -1.1694016e-06) to (5.4560216 5.4560216 5.4546552) with tilt (-2.0559335e-15 9.4660106e-15 1.030957e-14) triclinic box = (-1.1696945e-06 -1.1696945e-06 -1.1696945e-06) to (5.4560216 5.4560216 5.4560216) with tilt (-2.0559335e-15 9.4660106e-15 1.030957e-14) triclinic box = (-1.1696945e-06 -1.1696945e-06 -1.1696945e-06) to (5.4560216 5.4560216 5.4560216) with tilt (-2.0564485e-15 9.4660106e-15 1.030957e-14) triclinic box = (-1.1696945e-06 -1.1696945e-06 -1.1696945e-06) to (5.4560216 5.4560216 5.4560216) with tilt (-2.0564485e-15 9.4683819e-15 1.030957e-14) triclinic box = (-1.1696945e-06 -1.1696945e-06 -1.1696945e-06) to (5.4560216 5.4560216 5.4560216) with tilt (-2.0564485e-15 9.4683819e-15 1.0312152e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363205 estimated absolute RMS force accuracy = 1.7052989e-05 estimated relative force accuracy = 1.1842646e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.001987234 -12.845262 2144903.3 2144903.3 2144903.3 -0.021650248 -0.022460398 0.0061590529 -12.845262 2144903.3 2144903.3 2144903.3 -0.021650248 -0.022460398 0.0061590529 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54544 ave 54544 max 54544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54544 Ave neighs/atom = 2727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1699875e-06 -1.1696945e-06 -1.1696945e-06) to (5.457388 5.4560216 5.4560216) with tilt (-2.0564485e-15 9.4683819e-15 1.0312152e-14) triclinic box = (-1.1699875e-06 -1.1699875e-06 -1.1696945e-06) to (5.457388 5.457388 5.4560216) with tilt (-2.0564485e-15 9.4683819e-15 1.0312152e-14) triclinic box = (-1.1699875e-06 -1.1699875e-06 -1.1699875e-06) to (5.457388 5.457388 5.457388) with tilt (-2.0564485e-15 9.4683819e-15 1.0312152e-14) triclinic box = (-1.1699875e-06 -1.1699875e-06 -1.1699875e-06) to (5.457388 5.457388 5.457388) with tilt (-2.0569635e-15 9.4683819e-15 1.0312152e-14) triclinic box = (-1.1699875e-06 -1.1699875e-06 -1.1699875e-06) to (5.457388 5.457388 5.457388) with tilt (-2.0569635e-15 9.4707531e-15 1.0312152e-14) triclinic box = (-1.1699875e-06 -1.1699875e-06 -1.1699875e-06) to (5.457388 5.457388 5.457388) with tilt (-2.0569635e-15 9.4707531e-15 1.0314735e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362949 estimated absolute RMS force accuracy = 1.7051152e-05 estimated relative force accuracy = 1.184137e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019947843 -12.843509 2140905.1 2140905.1 2140905.1 0.027181192 0.050520228 0.012257713 -12.843509 2140905.1 2140905.1 2140905.1 0.027181192 0.050520228 0.012257713 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54544 ave 54544 max 54544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54544 Ave neighs/atom = 2727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1702804e-06 -1.1699875e-06 -1.1699875e-06) to (5.4587544 5.457388 5.457388) with tilt (-2.0569635e-15 9.4707531e-15 1.0314735e-14) triclinic box = (-1.1702804e-06 -1.1702804e-06 -1.1699875e-06) to (5.4587544 5.4587544 5.457388) with tilt (-2.0569635e-15 9.4707531e-15 1.0314735e-14) triclinic box = (-1.1702804e-06 -1.1702804e-06 -1.1702804e-06) to (5.4587544 5.4587544 5.4587544) with tilt (-2.0569635e-15 9.4707531e-15 1.0314735e-14) triclinic box = (-1.1702804e-06 -1.1702804e-06 -1.1702804e-06) to (5.4587544 5.4587544 5.4587544) with tilt (-2.0574785e-15 9.4707531e-15 1.0314735e-14) triclinic box = (-1.1702804e-06 -1.1702804e-06 -1.1702804e-06) to (5.4587544 5.4587544 5.4587544) with tilt (-2.0574785e-15 9.4731244e-15 1.0314735e-14) triclinic box = (-1.1702804e-06 -1.1702804e-06 -1.1702804e-06) to (5.4587544 5.4587544 5.4587544) with tilt (-2.0574785e-15 9.4731244e-15 1.0317318e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362694 estimated absolute RMS force accuracy = 1.7049316e-05 estimated relative force accuracy = 1.1840095e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0019951706 -12.841734 2136916.5 2136916.5 2136916.5 -0.046304227 -0.011689016 -0.039776247 -12.841734 2136916.5 2136916.5 2136916.5 -0.046304227 -0.011689016 -0.039776247 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54448 ave 54448 max 54448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54448 Ave neighs/atom = 2722.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1705733e-06 -1.1702804e-06 -1.1702804e-06) to (5.4601208 5.4587544 5.4587544) with tilt (-2.0574785e-15 9.4731244e-15 1.0317318e-14) triclinic box = (-1.1705733e-06 -1.1705733e-06 -1.1702804e-06) to (5.4601208 5.4601208 5.4587544) with tilt (-2.0574785e-15 9.4731244e-15 1.0317318e-14) triclinic box = (-1.1705733e-06 -1.1705733e-06 -1.1705733e-06) to (5.4601208 5.4601208 5.4601208) with tilt (-2.0574785e-15 9.4731244e-15 1.0317318e-14) triclinic box = (-1.1705733e-06 -1.1705733e-06 -1.1705733e-06) to (5.4601208 5.4601208 5.4601208) with tilt (-2.0579935e-15 9.4731244e-15 1.0317318e-14) triclinic box = (-1.1705733e-06 -1.1705733e-06 -1.1705733e-06) to (5.4601208 5.4601208 5.4601208) with tilt (-2.0579935e-15 9.4754956e-15 1.0317318e-14) triclinic box = (-1.1705733e-06 -1.1705733e-06 -1.1705733e-06) to (5.4601208 5.4601208 5.4601208) with tilt (-2.0579935e-15 9.4754956e-15 1.03199e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362438 estimated absolute RMS force accuracy = 1.7047481e-05 estimated relative force accuracy = 1.1838821e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020023525 -12.839976 2132934.7 2132934.7 2132934.7 0.011885645 0.0182004 0.010773829 -12.839976 2132934.7 2132934.7 2132934.7 0.011885645 0.0182004 0.010773829 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54448 ave 54448 max 54448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54448 Ave neighs/atom = 2722.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1708663e-06 -1.1705733e-06 -1.1705733e-06) to (5.4614872 5.4601208 5.4601208) with tilt (-2.0579935e-15 9.4754956e-15 1.03199e-14) triclinic box = (-1.1708663e-06 -1.1708663e-06 -1.1705733e-06) to (5.4614872 5.4614872 5.4601208) with tilt (-2.0579935e-15 9.4754956e-15 1.03199e-14) triclinic box = (-1.1708663e-06 -1.1708663e-06 -1.1708663e-06) to (5.4614872 5.4614872 5.4614872) with tilt (-2.0579935e-15 9.4754956e-15 1.03199e-14) triclinic box = (-1.1708663e-06 -1.1708663e-06 -1.1708663e-06) to (5.4614872 5.4614872 5.4614872) with tilt (-2.0585085e-15 9.4754956e-15 1.03199e-14) triclinic box = (-1.1708663e-06 -1.1708663e-06 -1.1708663e-06) to (5.4614872 5.4614872 5.4614872) with tilt (-2.0585085e-15 9.4778669e-15 1.03199e-14) triclinic box = (-1.1708663e-06 -1.1708663e-06 -1.1708663e-06) to (5.4614872 5.4614872 5.4614872) with tilt (-2.0585085e-15 9.4778669e-15 1.0322483e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362183 estimated absolute RMS force accuracy = 1.7045649e-05 estimated relative force accuracy = 1.1837548e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020052568 -12.838203 2128962 2128962 2128962 0.0095282788 0.010676279 0.026401967 -12.838203 2128962 2128962 2128962 0.0095282788 0.010676279 0.026401967 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54448 ave 54448 max 54448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54448 Ave neighs/atom = 2722.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1711592e-06 -1.1708663e-06 -1.1708663e-06) to (5.4628536 5.4614872 5.4614872) with tilt (-2.0585085e-15 9.4778669e-15 1.0322483e-14) triclinic box = (-1.1711592e-06 -1.1711592e-06 -1.1708663e-06) to (5.4628536 5.4628536 5.4614872) with tilt (-2.0585085e-15 9.4778669e-15 1.0322483e-14) triclinic box = (-1.1711592e-06 -1.1711592e-06 -1.1711592e-06) to (5.4628536 5.4628536 5.4628536) with tilt (-2.0585085e-15 9.4778669e-15 1.0322483e-14) triclinic box = (-1.1711592e-06 -1.1711592e-06 -1.1711592e-06) to (5.4628536 5.4628536 5.4628536) with tilt (-2.0590235e-15 9.4778669e-15 1.0322483e-14) triclinic box = (-1.1711592e-06 -1.1711592e-06 -1.1711592e-06) to (5.4628536 5.4628536 5.4628536) with tilt (-2.0590235e-15 9.4802381e-15 1.0322483e-14) triclinic box = (-1.1711592e-06 -1.1711592e-06 -1.1711592e-06) to (5.4628536 5.4628536 5.4628536) with tilt (-2.0590235e-15 9.4802381e-15 1.0325065e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361927 estimated absolute RMS force accuracy = 1.7043818e-05 estimated relative force accuracy = 1.1836276e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020064515 -12.836443 2124995.6 2124995.6 2124995.6 -0.008865279 -0.0032580542 -0.014297313 -12.836443 2124995.6 2124995.6 2124995.6 -0.008865279 -0.0032580542 -0.014297313 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1714522e-06 -1.1711592e-06 -1.1711592e-06) to (5.46422 5.4628536 5.4628536) with tilt (-2.0590235e-15 9.4802381e-15 1.0325065e-14) triclinic box = (-1.1714522e-06 -1.1714522e-06 -1.1711592e-06) to (5.46422 5.46422 5.4628536) with tilt (-2.0590235e-15 9.4802381e-15 1.0325065e-14) triclinic box = (-1.1714522e-06 -1.1714522e-06 -1.1714522e-06) to (5.46422 5.46422 5.46422) with tilt (-2.0590235e-15 9.4802381e-15 1.0325065e-14) triclinic box = (-1.1714522e-06 -1.1714522e-06 -1.1714522e-06) to (5.46422 5.46422 5.46422) with tilt (-2.0595386e-15 9.4802381e-15 1.0325065e-14) triclinic box = (-1.1714522e-06 -1.1714522e-06 -1.1714522e-06) to (5.46422 5.46422 5.46422) with tilt (-2.0595386e-15 9.4826094e-15 1.0325065e-14) triclinic box = (-1.1714522e-06 -1.1714522e-06 -1.1714522e-06) to (5.46422 5.46422 5.46422) with tilt (-2.0595386e-15 9.4826094e-15 1.0327648e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361672 estimated absolute RMS force accuracy = 1.7041988e-05 estimated relative force accuracy = 1.1835006e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020112842 -12.834667 2121038.8 2121038.7 2121038.8 0.0074277413 -0.0033161733 -0.0083893507 -12.834667 2121038.8 2121038.7 2121038.8 0.0074277413 -0.0033161733 -0.0083893507 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1717451e-06 -1.1714522e-06 -1.1714522e-06) to (5.4655864 5.46422 5.46422) with tilt (-2.0595386e-15 9.4826094e-15 1.0327648e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1714522e-06) to (5.4655864 5.4655864 5.46422) with tilt (-2.0595386e-15 9.4826094e-15 1.0327648e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0595386e-15 9.4826094e-15 1.0327648e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4826094e-15 1.0327648e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.0327648e-14) triclinic box = (-1.1717451e-06 -1.1717451e-06 -1.1717451e-06) to (5.4655864 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361417 estimated absolute RMS force accuracy = 1.7040161e-05 estimated relative force accuracy = 1.1833737e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020146217 -12.8329 2117088.1 2117088.1 2117088.2 -0.020960773 -0.031959203 -0.05701122 -12.8329 2117088.1 2117088.1 2117088.2 -0.020960773 -0.031959203 -0.05701122 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.172038e-06 -1.1717451e-06 -1.1717451e-06) to (5.4669528 5.4655864 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.172038e-06 -1.172038e-06 -1.1717451e-06) to (5.4669528 5.4669528 5.4655864) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.172038e-06 -1.172038e-06 -1.172038e-06) to (5.4669528 5.4669528 5.4669528) with tilt (-2.0600536e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.172038e-06 -1.172038e-06 -1.172038e-06) to (5.4669528 5.4669528 5.4669528) with tilt (-2.0605686e-15 9.4849806e-15 1.033023e-14) triclinic box = (-1.172038e-06 -1.172038e-06 -1.172038e-06) to (5.4669528 5.4669528 5.4669528) with tilt (-2.0605686e-15 9.4873518e-15 1.033023e-14) triclinic box = (-1.172038e-06 -1.172038e-06 -1.172038e-06) to (5.4669528 5.4669528 5.4669528) with tilt (-2.0605686e-15 9.4873518e-15 1.0332813e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361161 estimated absolute RMS force accuracy = 1.7038334e-05 estimated relative force accuracy = 1.1832468e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020171324 -12.831122 2113148.1 2113148.1 2113148.2 -0.02495173 -0.00015969821 -0.033314705 -12.831122 2113148.1 2113148.1 2113148.2 -0.02495173 -0.00015969821 -0.033314705 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.172331e-06 -1.172038e-06 -1.172038e-06) to (5.4683192 5.4669528 5.4669528) with tilt (-2.0605686e-15 9.4873518e-15 1.0332813e-14) triclinic box = (-1.172331e-06 -1.172331e-06 -1.172038e-06) to (5.4683192 5.4683192 5.4669528) with tilt (-2.0605686e-15 9.4873518e-15 1.0332813e-14) triclinic box = (-1.172331e-06 -1.172331e-06 -1.172331e-06) to (5.4683192 5.4683192 5.4683192) with tilt (-2.0605686e-15 9.4873518e-15 1.0332813e-14) triclinic box = (-1.172331e-06 -1.172331e-06 -1.172331e-06) to (5.4683192 5.4683192 5.4683192) with tilt (-2.0610836e-15 9.4873518e-15 1.0332813e-14) triclinic box = (-1.172331e-06 -1.172331e-06 -1.172331e-06) to (5.4683192 5.4683192 5.4683192) with tilt (-2.0610836e-15 9.4897231e-15 1.0332813e-14) triclinic box = (-1.172331e-06 -1.172331e-06 -1.172331e-06) to (5.4683192 5.4683192 5.4683192) with tilt (-2.0610836e-15 9.4897231e-15 1.0335395e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360906 estimated absolute RMS force accuracy = 1.703651e-05 estimated relative force accuracy = 1.1831201e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.002023111 -12.829355 2109214.1 2109214.2 2109214.2 0.01123549 -0.024645274 -0.014395276 -12.829355 2109214.1 2109214.2 2109214.2 0.01123549 -0.024645274 -0.014395276 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54016 ave 54016 max 54016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54016 Ave neighs/atom = 2700.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1726239e-06 -1.172331e-06 -1.172331e-06) to (5.4696856 5.4683192 5.4683192) with tilt (-2.0610836e-15 9.4897231e-15 1.0335395e-14) triclinic box = (-1.1726239e-06 -1.1726239e-06 -1.172331e-06) to (5.4696856 5.4696856 5.4683192) with tilt (-2.0610836e-15 9.4897231e-15 1.0335395e-14) triclinic box = (-1.1726239e-06 -1.1726239e-06 -1.1726239e-06) to (5.4696856 5.4696856 5.4696856) with tilt (-2.0610836e-15 9.4897231e-15 1.0335395e-14) triclinic box = (-1.1726239e-06 -1.1726239e-06 -1.1726239e-06) to (5.4696856 5.4696856 5.4696856) with tilt (-2.0615986e-15 9.4897231e-15 1.0335395e-14) triclinic box = (-1.1726239e-06 -1.1726239e-06 -1.1726239e-06) to (5.4696856 5.4696856 5.4696856) with tilt (-2.0615986e-15 9.4920943e-15 1.0335395e-14) triclinic box = (-1.1726239e-06 -1.1726239e-06 -1.1726239e-06) to (5.4696856 5.4696856 5.4696856) with tilt (-2.0615986e-15 9.4920943e-15 1.0337978e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360651 estimated absolute RMS force accuracy = 1.7034687e-05 estimated relative force accuracy = 1.1829935e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020274769 -12.827579 2105288.8 2105288.8 2105288.8 0.027974292 0.019868611 0.049948038 -12.827579 2105288.8 2105288.8 2105288.8 0.027974292 0.019868611 0.049948038 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54016 ave 54016 max 54016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54016 Ave neighs/atom = 2700.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1729168e-06 -1.1726239e-06 -1.1726239e-06) to (5.471052 5.4696856 5.4696856) with tilt (-2.0615986e-15 9.4920943e-15 1.0337978e-14) triclinic box = (-1.1729168e-06 -1.1729168e-06 -1.1726239e-06) to (5.471052 5.471052 5.4696856) with tilt (-2.0615986e-15 9.4920943e-15 1.0337978e-14) triclinic box = (-1.1729168e-06 -1.1729168e-06 -1.1729168e-06) to (5.471052 5.471052 5.471052) with tilt (-2.0615986e-15 9.4920943e-15 1.0337978e-14) triclinic box = (-1.1729168e-06 -1.1729168e-06 -1.1729168e-06) to (5.471052 5.471052 5.471052) with tilt (-2.0621136e-15 9.4920943e-15 1.0337978e-14) triclinic box = (-1.1729168e-06 -1.1729168e-06 -1.1729168e-06) to (5.471052 5.471052 5.471052) with tilt (-2.0621136e-15 9.4944656e-15 1.0337978e-14) triclinic box = (-1.1729168e-06 -1.1729168e-06 -1.1729168e-06) to (5.471052 5.471052 5.471052) with tilt (-2.0621136e-15 9.4944656e-15 1.0340561e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360396 estimated absolute RMS force accuracy = 1.7032866e-05 estimated relative force accuracy = 1.1828671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020275928 -12.825799 2101372.2 2101372.1 2101372.1 -0.030073524 0.035147938 -0.0025214816 -12.825799 2101372.2 2101372.1 2101372.1 -0.030073524 0.035147938 -0.0025214816 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54016 ave 54016 max 54016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54016 Ave neighs/atom = 2700.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1732098e-06 -1.1729168e-06 -1.1729168e-06) to (5.4724184 5.471052 5.471052) with tilt (-2.0621136e-15 9.4944656e-15 1.0340561e-14) triclinic box = (-1.1732098e-06 -1.1732098e-06 -1.1729168e-06) to (5.4724184 5.4724184 5.471052) with tilt (-2.0621136e-15 9.4944656e-15 1.0340561e-14) triclinic box = (-1.1732098e-06 -1.1732098e-06 -1.1732098e-06) to (5.4724184 5.4724184 5.4724184) with tilt (-2.0621136e-15 9.4944656e-15 1.0340561e-14) triclinic box = (-1.1732098e-06 -1.1732098e-06 -1.1732098e-06) to (5.4724184 5.4724184 5.4724184) with tilt (-2.0626286e-15 9.4944656e-15 1.0340561e-14) triclinic box = (-1.1732098e-06 -1.1732098e-06 -1.1732098e-06) to (5.4724184 5.4724184 5.4724184) with tilt (-2.0626286e-15 9.4968368e-15 1.0340561e-14) triclinic box = (-1.1732098e-06 -1.1732098e-06 -1.1732098e-06) to (5.4724184 5.4724184 5.4724184) with tilt (-2.0626286e-15 9.4968368e-15 1.0343143e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360141 estimated absolute RMS force accuracy = 1.7031046e-05 estimated relative force accuracy = 1.1827407e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020350209 -12.824013 2097464.5 2097464.4 2097464.4 0.011645351 -0.035029432 -0.022165787 -12.824013 2097464.5 2097464.4 2097464.4 0.011645351 -0.035029432 -0.022165787 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53920 ave 53920 max 53920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53920 Ave neighs/atom = 2696 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1735027e-06 -1.1732098e-06 -1.1732098e-06) to (5.4737848 5.4724184 5.4724184) with tilt (-2.0626286e-15 9.4968368e-15 1.0343143e-14) triclinic box = (-1.1735027e-06 -1.1735027e-06 -1.1732098e-06) to (5.4737848 5.4737848 5.4724184) with tilt (-2.0626286e-15 9.4968368e-15 1.0343143e-14) triclinic box = (-1.1735027e-06 -1.1735027e-06 -1.1735027e-06) to (5.4737848 5.4737848 5.4737848) with tilt (-2.0626286e-15 9.4968368e-15 1.0343143e-14) triclinic box = (-1.1735027e-06 -1.1735027e-06 -1.1735027e-06) to (5.4737848 5.4737848 5.4737848) with tilt (-2.0631436e-15 9.4968368e-15 1.0343143e-14) triclinic box = (-1.1735027e-06 -1.1735027e-06 -1.1735027e-06) to (5.4737848 5.4737848 5.4737848) with tilt (-2.0631436e-15 9.4992081e-15 1.0343143e-14) triclinic box = (-1.1735027e-06 -1.1735027e-06 -1.1735027e-06) to (5.4737848 5.4737848 5.4737848) with tilt (-2.0631436e-15 9.4992081e-15 1.0345726e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359886 estimated absolute RMS force accuracy = 1.7029228e-05 estimated relative force accuracy = 1.1826144e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020373157 -12.82225 2093560.5 2093560.6 2093560.5 0.072610904 0.01102534 0.055859446 -12.82225 2093560.5 2093560.6 2093560.5 0.072610904 0.01102534 0.055859446 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53920 ave 53920 max 53920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53920 Ave neighs/atom = 2696 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1737956e-06 -1.1735027e-06 -1.1735027e-06) to (5.4751512 5.4737848 5.4737848) with tilt (-2.0631436e-15 9.4992081e-15 1.0345726e-14) triclinic box = (-1.1737956e-06 -1.1737956e-06 -1.1735027e-06) to (5.4751512 5.4751512 5.4737848) with tilt (-2.0631436e-15 9.4992081e-15 1.0345726e-14) triclinic box = (-1.1737956e-06 -1.1737956e-06 -1.1737956e-06) to (5.4751512 5.4751512 5.4751512) with tilt (-2.0631436e-15 9.4992081e-15 1.0345726e-14) triclinic box = (-1.1737956e-06 -1.1737956e-06 -1.1737956e-06) to (5.4751512 5.4751512 5.4751512) with tilt (-2.0636587e-15 9.4992081e-15 1.0345726e-14) triclinic box = (-1.1737956e-06 -1.1737956e-06 -1.1737956e-06) to (5.4751512 5.4751512 5.4751512) with tilt (-2.0636587e-15 9.5015793e-15 1.0345726e-14) triclinic box = (-1.1737956e-06 -1.1737956e-06 -1.1737956e-06) to (5.4751512 5.4751512 5.4751512) with tilt (-2.0636587e-15 9.5015793e-15 1.0348308e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359631 estimated absolute RMS force accuracy = 1.7027412e-05 estimated relative force accuracy = 1.1824883e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020373808 -12.820458 2089668.8 2089668.9 2089668.8 -0.0091674309 0.01076156 0.03592262 -12.820458 2089668.8 2089668.9 2089668.8 -0.0091674309 0.01076156 0.03592262 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53920 ave 53920 max 53920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53920 Ave neighs/atom = 2696 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1740886e-06 -1.1737956e-06 -1.1737956e-06) to (5.4765176 5.4751512 5.4751512) with tilt (-2.0636587e-15 9.5015793e-15 1.0348308e-14) triclinic box = (-1.1740886e-06 -1.1740886e-06 -1.1737956e-06) to (5.4765176 5.4765176 5.4751512) with tilt (-2.0636587e-15 9.5015793e-15 1.0348308e-14) triclinic box = (-1.1740886e-06 -1.1740886e-06 -1.1740886e-06) to (5.4765176 5.4765176 5.4765176) with tilt (-2.0636587e-15 9.5015793e-15 1.0348308e-14) triclinic box = (-1.1740886e-06 -1.1740886e-06 -1.1740886e-06) to (5.4765176 5.4765176 5.4765176) with tilt (-2.0641737e-15 9.5015793e-15 1.0348308e-14) triclinic box = (-1.1740886e-06 -1.1740886e-06 -1.1740886e-06) to (5.4765176 5.4765176 5.4765176) with tilt (-2.0641737e-15 9.5039506e-15 1.0348308e-14) triclinic box = (-1.1740886e-06 -1.1740886e-06 -1.1740886e-06) to (5.4765176 5.4765176 5.4765176) with tilt (-2.0641737e-15 9.5039506e-15 1.0350891e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359376 estimated absolute RMS force accuracy = 1.7025597e-05 estimated relative force accuracy = 1.1823623e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020484354 -12.818672 2085782.3 2085782.2 2085782.2 -0.022878222 -0.033326324 -0.0012941091 -12.818672 2085782.3 2085782.2 2085782.2 -0.022878222 -0.033326324 -0.0012941091 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53824 ave 53824 max 53824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53824 Ave neighs/atom = 2691.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1743815e-06 -1.1740886e-06 -1.1740886e-06) to (5.477884 5.4765176 5.4765176) with tilt (-2.0641737e-15 9.5039506e-15 1.0350891e-14) triclinic box = (-1.1743815e-06 -1.1743815e-06 -1.1740886e-06) to (5.477884 5.477884 5.4765176) with tilt (-2.0641737e-15 9.5039506e-15 1.0350891e-14) triclinic box = (-1.1743815e-06 -1.1743815e-06 -1.1743815e-06) to (5.477884 5.477884 5.477884) with tilt (-2.0641737e-15 9.5039506e-15 1.0350891e-14) triclinic box = (-1.1743815e-06 -1.1743815e-06 -1.1743815e-06) to (5.477884 5.477884 5.477884) with tilt (-2.0646887e-15 9.5039506e-15 1.0350891e-14) triclinic box = (-1.1743815e-06 -1.1743815e-06 -1.1743815e-06) to (5.477884 5.477884 5.477884) with tilt (-2.0646887e-15 9.5063218e-15 1.0350891e-14) triclinic box = (-1.1743815e-06 -1.1743815e-06 -1.1743815e-06) to (5.477884 5.477884 5.477884) with tilt (-2.0646887e-15 9.5063218e-15 1.0353473e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359121 estimated absolute RMS force accuracy = 1.7023784e-05 estimated relative force accuracy = 1.1822364e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.002049685 -12.816902 2081903.3 2081903.3 2081903.3 0.034016457 0.040665247 -0.00096694822 -12.816902 2081903.3 2081903.3 2081903.3 0.034016457 0.040665247 -0.00096694822 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53728 ave 53728 max 53728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53728 Ave neighs/atom = 2686.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1746745e-06 -1.1743815e-06 -1.1743815e-06) to (5.4792504 5.477884 5.477884) with tilt (-2.0646887e-15 9.5063218e-15 1.0353473e-14) triclinic box = (-1.1746745e-06 -1.1746745e-06 -1.1743815e-06) to (5.4792504 5.4792504 5.477884) with tilt (-2.0646887e-15 9.5063218e-15 1.0353473e-14) triclinic box = (-1.1746745e-06 -1.1746745e-06 -1.1746745e-06) to (5.4792504 5.4792504 5.4792504) with tilt (-2.0646887e-15 9.5063218e-15 1.0353473e-14) triclinic box = (-1.1746745e-06 -1.1746745e-06 -1.1746745e-06) to (5.4792504 5.4792504 5.4792504) with tilt (-2.0652037e-15 9.5063218e-15 1.0353473e-14) triclinic box = (-1.1746745e-06 -1.1746745e-06 -1.1746745e-06) to (5.4792504 5.4792504 5.4792504) with tilt (-2.0652037e-15 9.5086931e-15 1.0353473e-14) triclinic box = (-1.1746745e-06 -1.1746745e-06 -1.1746745e-06) to (5.4792504 5.4792504 5.4792504) with tilt (-2.0652037e-15 9.5086931e-15 1.0356056e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358867 estimated absolute RMS force accuracy = 1.7021972e-05 estimated relative force accuracy = 1.1821106e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020528993 -12.815118 2078033.2 2078033.2 2078033.2 -0.031519248 -0.018434274 -0.057098781 -12.815118 2078033.2 2078033.2 2078033.2 -0.031519248 -0.018434274 -0.057098781 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53728 ave 53728 max 53728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53728 Ave neighs/atom = 2686.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1749674e-06 -1.1746745e-06 -1.1746745e-06) to (5.4806168 5.4792504 5.4792504) with tilt (-2.0652037e-15 9.5086931e-15 1.0356056e-14) triclinic box = (-1.1749674e-06 -1.1749674e-06 -1.1746745e-06) to (5.4806168 5.4806168 5.4792504) with tilt (-2.0652037e-15 9.5086931e-15 1.0356056e-14) triclinic box = (-1.1749674e-06 -1.1749674e-06 -1.1749674e-06) to (5.4806168 5.4806168 5.4806168) with tilt (-2.0652037e-15 9.5086931e-15 1.0356056e-14) triclinic box = (-1.1749674e-06 -1.1749674e-06 -1.1749674e-06) to (5.4806168 5.4806168 5.4806168) with tilt (-2.0657187e-15 9.5086931e-15 1.0356056e-14) triclinic box = (-1.1749674e-06 -1.1749674e-06 -1.1749674e-06) to (5.4806168 5.4806168 5.4806168) with tilt (-2.0657187e-15 9.5110643e-15 1.0356056e-14) triclinic box = (-1.1749674e-06 -1.1749674e-06 -1.1749674e-06) to (5.4806168 5.4806168 5.4806168) with tilt (-2.0657187e-15 9.5110643e-15 1.0358638e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358612 estimated absolute RMS force accuracy = 1.7020162e-05 estimated relative force accuracy = 1.1819849e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020546725 -12.813323 2074171.8 2074171.7 2074171.7 0.038894113 0.04819479 0.034284553 -12.813323 2074171.8 2074171.7 2074171.7 0.038894113 0.04819479 0.034284553 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53704 ave 53704 max 53704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53704 Ave neighs/atom = 2685.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1752603e-06 -1.1749674e-06 -1.1749674e-06) to (5.4819832 5.4806168 5.4806168) with tilt (-2.0657187e-15 9.5110643e-15 1.0358638e-14) triclinic box = (-1.1752603e-06 -1.1752603e-06 -1.1749674e-06) to (5.4819832 5.4819832 5.4806168) with tilt (-2.0657187e-15 9.5110643e-15 1.0358638e-14) triclinic box = (-1.1752603e-06 -1.1752603e-06 -1.1752603e-06) to (5.4819832 5.4819832 5.4819832) with tilt (-2.0657187e-15 9.5110643e-15 1.0358638e-14) triclinic box = (-1.1752603e-06 -1.1752603e-06 -1.1752603e-06) to (5.4819832 5.4819832 5.4819832) with tilt (-2.0662337e-15 9.5110643e-15 1.0358638e-14) triclinic box = (-1.1752603e-06 -1.1752603e-06 -1.1752603e-06) to (5.4819832 5.4819832 5.4819832) with tilt (-2.0662337e-15 9.5134355e-15 1.0358638e-14) triclinic box = (-1.1752603e-06 -1.1752603e-06 -1.1752603e-06) to (5.4819832 5.4819832 5.4819832) with tilt (-2.0662337e-15 9.5134355e-15 1.0361221e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358358 estimated absolute RMS force accuracy = 1.7018354e-05 estimated relative force accuracy = 1.1818593e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020594319 -12.811537 2070317.3 2070317.4 2070317.3 -0.07613983 -0.050789395 -0.028719876 -12.811537 2070317.3 2070317.4 2070317.3 -0.07613983 -0.050789395 -0.028719876 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53680 ave 53680 max 53680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53680 Ave neighs/atom = 2684 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1755533e-06 -1.1752603e-06 -1.1752603e-06) to (5.4833496 5.4819832 5.4819832) with tilt (-2.0662337e-15 9.5134355e-15 1.0361221e-14) triclinic box = (-1.1755533e-06 -1.1755533e-06 -1.1752603e-06) to (5.4833496 5.4833496 5.4819832) with tilt (-2.0662337e-15 9.5134355e-15 1.0361221e-14) triclinic box = (-1.1755533e-06 -1.1755533e-06 -1.1755533e-06) to (5.4833496 5.4833496 5.4833496) with tilt (-2.0662337e-15 9.5134355e-15 1.0361221e-14) triclinic box = (-1.1755533e-06 -1.1755533e-06 -1.1755533e-06) to (5.4833496 5.4833496 5.4833496) with tilt (-2.0667487e-15 9.5134355e-15 1.0361221e-14) triclinic box = (-1.1755533e-06 -1.1755533e-06 -1.1755533e-06) to (5.4833496 5.4833496 5.4833496) with tilt (-2.0667487e-15 9.5158068e-15 1.0361221e-14) triclinic box = (-1.1755533e-06 -1.1755533e-06 -1.1755533e-06) to (5.4833496 5.4833496 5.4833496) with tilt (-2.0667487e-15 9.5158068e-15 1.0363804e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358103 estimated absolute RMS force accuracy = 1.7016547e-05 estimated relative force accuracy = 1.1817338e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.002064524 -12.809759 2066470.6 2066470.6 2066470.6 -0.018866601 -0.014897152 -0.020239072 -12.809759 2066470.6 2066470.6 2066470.6 -0.018866601 -0.014897152 -0.020239072 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53680 ave 53680 max 53680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53680 Ave neighs/atom = 2684 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1758462e-06 -1.1755533e-06 -1.1755533e-06) to (5.484716 5.4833496 5.4833496) with tilt (-2.0667487e-15 9.5158068e-15 1.0363804e-14) triclinic box = (-1.1758462e-06 -1.1758462e-06 -1.1755533e-06) to (5.484716 5.484716 5.4833496) with tilt (-2.0667487e-15 9.5158068e-15 1.0363804e-14) triclinic box = (-1.1758462e-06 -1.1758462e-06 -1.1758462e-06) to (5.484716 5.484716 5.484716) with tilt (-2.0667487e-15 9.5158068e-15 1.0363804e-14) triclinic box = (-1.1758462e-06 -1.1758462e-06 -1.1758462e-06) to (5.484716 5.484716 5.484716) with tilt (-2.0672638e-15 9.5158068e-15 1.0363804e-14) triclinic box = (-1.1758462e-06 -1.1758462e-06 -1.1758462e-06) to (5.484716 5.484716 5.484716) with tilt (-2.0672638e-15 9.518178e-15 1.0363804e-14) triclinic box = (-1.1758462e-06 -1.1758462e-06 -1.1758462e-06) to (5.484716 5.484716 5.484716) with tilt (-2.0672638e-15 9.518178e-15 1.0366386e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357848 estimated absolute RMS force accuracy = 1.7014742e-05 estimated relative force accuracy = 1.1816085e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020635543 -12.807956 2062634.5 2062634.6 2062634.6 -0.026138119 -0.0052352972 -0.0058495253 -12.807956 2062634.5 2062634.6 2062634.6 -0.026138119 -0.0052352972 -0.0058495253 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53680 ave 53680 max 53680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53680 Ave neighs/atom = 2684 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1761391e-06 -1.1758462e-06 -1.1758462e-06) to (5.4860823 5.484716 5.484716) with tilt (-2.0672638e-15 9.518178e-15 1.0366386e-14) triclinic box = (-1.1761391e-06 -1.1761391e-06 -1.1758462e-06) to (5.4860823 5.4860823 5.484716) with tilt (-2.0672638e-15 9.518178e-15 1.0366386e-14) triclinic box = (-1.1761391e-06 -1.1761391e-06 -1.1761391e-06) to (5.4860823 5.4860823 5.4860823) with tilt (-2.0672638e-15 9.518178e-15 1.0366386e-14) triclinic box = (-1.1761391e-06 -1.1761391e-06 -1.1761391e-06) to (5.4860823 5.4860823 5.4860823) with tilt (-2.0677788e-15 9.518178e-15 1.0366386e-14) triclinic box = (-1.1761391e-06 -1.1761391e-06 -1.1761391e-06) to (5.4860823 5.4860823 5.4860823) with tilt (-2.0677788e-15 9.5205493e-15 1.0366386e-14) triclinic box = (-1.1761391e-06 -1.1761391e-06 -1.1761391e-06) to (5.4860823 5.4860823 5.4860823) with tilt (-2.0677788e-15 9.5205493e-15 1.0368969e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357594 estimated absolute RMS force accuracy = 1.7012939e-05 estimated relative force accuracy = 1.1814832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020663922 -12.806165 2058803.5 2058803.5 2058803.5 0.025915921 0.022771978 -0.0029696435 -12.806165 2058803.5 2058803.5 2058803.5 0.025915921 0.022771978 -0.0029696435 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53680 ave 53680 max 53680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53680 Ave neighs/atom = 2684 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1764321e-06 -1.1761391e-06 -1.1761391e-06) to (5.4874487 5.4860823 5.4860823) with tilt (-2.0677788e-15 9.5205493e-15 1.0368969e-14) triclinic box = (-1.1764321e-06 -1.1764321e-06 -1.1761391e-06) to (5.4874487 5.4874487 5.4860823) with tilt (-2.0677788e-15 9.5205493e-15 1.0368969e-14) triclinic box = (-1.1764321e-06 -1.1764321e-06 -1.1764321e-06) to (5.4874487 5.4874487 5.4874487) with tilt (-2.0677788e-15 9.5205493e-15 1.0368969e-14) triclinic box = (-1.1764321e-06 -1.1764321e-06 -1.1764321e-06) to (5.4874487 5.4874487 5.4874487) with tilt (-2.0682938e-15 9.5205493e-15 1.0368969e-14) triclinic box = (-1.1764321e-06 -1.1764321e-06 -1.1764321e-06) to (5.4874487 5.4874487 5.4874487) with tilt (-2.0682938e-15 9.5229205e-15 1.0368969e-14) triclinic box = (-1.1764321e-06 -1.1764321e-06 -1.1764321e-06) to (5.4874487 5.4874487 5.4874487) with tilt (-2.0682938e-15 9.5229205e-15 1.0371551e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1835734 estimated absolute RMS force accuracy = 1.7011137e-05 estimated relative force accuracy = 1.1813581e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020695596 -12.804366 2054981.2 2054981.2 2054981.2 0.039025714 0.033918538 -0.0027574944 -12.804366 2054981.2 2054981.2 2054981.2 0.039025714 0.033918538 -0.0027574944 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.176725e-06 -1.1764321e-06 -1.1764321e-06) to (5.4888151 5.4874487 5.4874487) with tilt (-2.0682938e-15 9.5229205e-15 1.0371551e-14) triclinic box = (-1.176725e-06 -1.176725e-06 -1.1764321e-06) to (5.4888151 5.4888151 5.4874487) with tilt (-2.0682938e-15 9.5229205e-15 1.0371551e-14) triclinic box = (-1.176725e-06 -1.176725e-06 -1.176725e-06) to (5.4888151 5.4888151 5.4888151) with tilt (-2.0682938e-15 9.5229205e-15 1.0371551e-14) triclinic box = (-1.176725e-06 -1.176725e-06 -1.176725e-06) to (5.4888151 5.4888151 5.4888151) with tilt (-2.0688088e-15 9.5229205e-15 1.0371551e-14) triclinic box = (-1.176725e-06 -1.176725e-06 -1.176725e-06) to (5.4888151 5.4888151 5.4888151) with tilt (-2.0688088e-15 9.5252918e-15 1.0371551e-14) triclinic box = (-1.176725e-06 -1.176725e-06 -1.176725e-06) to (5.4888151 5.4888151 5.4888151) with tilt (-2.0688088e-15 9.5252918e-15 1.0374134e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357085 estimated absolute RMS force accuracy = 1.7009337e-05 estimated relative force accuracy = 1.1812331e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020728294 -12.802582 2051164.5 2051164.5 2051164.5 0.028861138 -0.033990337 -0.044181764 -12.802582 2051164.5 2051164.5 2051164.5 0.028861138 -0.033990337 -0.044181764 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1770179e-06 -1.176725e-06 -1.176725e-06) to (5.4901815 5.4888151 5.4888151) with tilt (-2.0688088e-15 9.5252918e-15 1.0374134e-14) triclinic box = (-1.1770179e-06 -1.1770179e-06 -1.176725e-06) to (5.4901815 5.4901815 5.4888151) with tilt (-2.0688088e-15 9.5252918e-15 1.0374134e-14) triclinic box = (-1.1770179e-06 -1.1770179e-06 -1.1770179e-06) to (5.4901815 5.4901815 5.4901815) with tilt (-2.0688088e-15 9.5252918e-15 1.0374134e-14) triclinic box = (-1.1770179e-06 -1.1770179e-06 -1.1770179e-06) to (5.4901815 5.4901815 5.4901815) with tilt (-2.0693238e-15 9.5252918e-15 1.0374134e-14) triclinic box = (-1.1770179e-06 -1.1770179e-06 -1.1770179e-06) to (5.4901815 5.4901815 5.4901815) with tilt (-2.0693238e-15 9.527663e-15 1.0374134e-14) triclinic box = (-1.1770179e-06 -1.1770179e-06 -1.1770179e-06) to (5.4901815 5.4901815 5.4901815) with tilt (-2.0693238e-15 9.527663e-15 1.0376716e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356831 estimated absolute RMS force accuracy = 1.7007538e-05 estimated relative force accuracy = 1.1811082e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020737272 -12.80078 2047354.5 2047354.5 2047354.5 0.058159564 0.032328563 0.065231661 -12.80078 2047354.5 2047354.5 2047354.5 0.058159564 0.032328563 0.065231661 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1773109e-06 -1.1770179e-06 -1.1770179e-06) to (5.4915479 5.4901815 5.4901815) with tilt (-2.0693238e-15 9.527663e-15 1.0376716e-14) triclinic box = (-1.1773109e-06 -1.1773109e-06 -1.1770179e-06) to (5.4915479 5.4915479 5.4901815) with tilt (-2.0693238e-15 9.527663e-15 1.0376716e-14) triclinic box = (-1.1773109e-06 -1.1773109e-06 -1.1773109e-06) to (5.4915479 5.4915479 5.4915479) with tilt (-2.0693238e-15 9.527663e-15 1.0376716e-14) triclinic box = (-1.1773109e-06 -1.1773109e-06 -1.1773109e-06) to (5.4915479 5.4915479 5.4915479) with tilt (-2.0698388e-15 9.527663e-15 1.0376716e-14) triclinic box = (-1.1773109e-06 -1.1773109e-06 -1.1773109e-06) to (5.4915479 5.4915479 5.4915479) with tilt (-2.0698388e-15 9.5300343e-15 1.0376716e-14) triclinic box = (-1.1773109e-06 -1.1773109e-06 -1.1773109e-06) to (5.4915479 5.4915479 5.4915479) with tilt (-2.0698388e-15 9.5300343e-15 1.0379299e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356577 estimated absolute RMS force accuracy = 1.7005741e-05 estimated relative force accuracy = 1.1809834e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020793622 -12.798987 2043554 2043554 2043554 0.020222807 -0.021281302 0.0038793978 -12.798987 2043554 2043554 2043554 0.020222807 -0.021281302 0.0038793978 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1776038e-06 -1.1773109e-06 -1.1773109e-06) to (5.4929143 5.4915479 5.4915479) with tilt (-2.0698388e-15 9.5300343e-15 1.0379299e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1773109e-06) to (5.4929143 5.4929143 5.4915479) with tilt (-2.0698388e-15 9.5300343e-15 1.0379299e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0698388e-15 9.5300343e-15 1.0379299e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5300343e-15 1.0379299e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5324055e-15 1.0379299e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5324055e-15 1.0381881e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356323 estimated absolute RMS force accuracy = 1.7003946e-05 estimated relative force accuracy = 1.1808587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0.0020814786 -12.797183 2039762.7 2039762.7 2039762.7 0.038274893 -0.0072170476 0.035405918 -12.797183 2039762.7 2039762.7 2039762.7 0.038274893 -0.0072170476 0.035405918 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 2039762.6824496858753 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5324055e-15 1.0381881e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5324055e-15 1.0381881e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5324055e-15 1.0381881e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5324055e-15 1.0381881e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5324055e-15 1.0381881e-14) triclinic box = (-1.1776038e-06 -1.1776038e-06 -1.1776038e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-2.0703538e-15 9.5324055e-15 1.0381881e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356323 estimated absolute RMS force accuracy = 1.7003946e-05 estimated relative force accuracy = 1.1808587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 594 Per MPI rank memory allocation (min/avg/max) = 22.72 | 22.72 | 22.72 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 594 0 -12.797183 2039762.7 2039762.7 2039762.7 0.038274892 -0.007217048 0.03540592 -12.797183 2039762.7 2039762.7 2039762.7 0.038274892 -0.007217048 0.03540592 596 0 -12.797183 2039762.7 2039762.7 2039762.7 0.025405336 -0.0050252824 0.033314699 -12.797183 2039762.7 2039762.7 2039762.7 0.025405336 -0.0050252824 0.033314699 Loop time of 0.0705858 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.7971830801413 -12.7971831099191 -12.7971831099191 Force two-norm initial, final = 365.45901 365.45901 Force max component initial, final = 210.99786 210.99786 Final line search alpha, max atom move = 1.8079318e-12 3.8146973e-10 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061303 | 0.061303 | 0.061303 | 0.0 | 86.85 Bond | 1.1743e-05 | 1.1743e-05 | 1.1743e-05 | 0.0 | 0.02 Kspace | 0.00018196 | 0.00018196 | 0.00018196 | 0.0 | 0.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038585 | 0.0038585 | 0.0038585 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.67e-06 | 6.67e-06 | 6.67e-06 | 0.0 | 0.01 Other | | 0.005224 | | | 7.40 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356323 estimated absolute RMS force accuracy = 1.7003946e-05 estimated relative force accuracy = 1.1808587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 596 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 596 0.0020813642 -12.797183 2039762.7 2039762.7 2039762.7 0.025405263 -0.0050250373 0.033314621 -12.797183 2039762.7 2039762.7 2039762.7 0.025405263 -0.0050250373 0.033314621 597 0.0020333767 -12.797183 2039762.7 2039762.7 2039762.7 -0.013856472 -0.0085343813 0.022279346 -12.797183 2039762.7 2039762.7 2039762.7 -0.013856472 -0.0085343813 0.022279346 Loop time of 0.00513603 on 1 procs for 1 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.7971831099146 -12.7971831099146 -12.797183164423 Force two-norm initial, final = 0.010247846 0.0099919749 Force max component initial, final = 0.0020813642 0.0020333767 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0047693 | 0.0047693 | 0.0047693 | 0.0 | 92.86 Bond | 8.62e-07 | 8.62e-07 | 8.62e-07 | 0.0 | 0.02 Kspace | 1.4597e-05 | 1.4597e-05 | 1.4597e-05 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029965 | 0.00029965 | 0.00029965 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.162e-05 | | | 1.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 24 =========================== Changing box ... triclinic box = (-1.1738007e-06 -1.1796992e-06 -1.1796992e-06) to (5.4654498 5.4929143 5.4929143) with tilt (-1.9917167e-15 9.5175778e-15 1.0454624e-14) triclinic box = (-1.1738007e-06 -1.1738007e-06 -1.1796992e-06) to (5.4654498 5.4654498 5.4929143) with tilt (-1.9917167e-15 9.5175778e-15 1.0454624e-14) triclinic box = (-1.1738007e-06 -1.1738007e-06 -1.1738007e-06) to (5.4654498 5.4654498 5.4654498) with tilt (-1.9917167e-15 9.5175778e-15 1.0454624e-14) triclinic box = (-1.1738007e-06 -1.1738007e-06 -1.1738007e-06) to (5.4654498 5.4654498 5.4654498) with tilt (-1.9817582e-15 9.5175778e-15 1.0454624e-14) triclinic box = (-1.1738007e-06 -1.1738007e-06 -1.1738007e-06) to (5.4654498 5.4654498 5.4654498) with tilt (-1.9817582e-15 9.4699899e-15 1.0454624e-14) triclinic box = (-1.1738007e-06 -1.1738007e-06 -1.1738007e-06) to (5.4654498 5.4654498 5.4654498) with tilt (-1.9817582e-15 9.4699899e-15 1.0402351e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361442 estimated absolute RMS force accuracy = 1.7040343e-05 estimated relative force accuracy = 1.1833863e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.001966962 -12.833076 2117482.7 2117482.6 2117482.6 -0.023220056 0.0068653708 -0.034945329 -12.833076 2117482.7 2117482.6 2117482.6 -0.023220056 0.0068653708 -0.034945329 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1740956e-06 -1.1738007e-06 -1.1738007e-06) to (5.466823 5.4654498 5.4654498) with tilt (-1.9817582e-15 9.4699899e-15 1.0402351e-14) triclinic box = (-1.1740956e-06 -1.1740956e-06 -1.1738007e-06) to (5.466823 5.466823 5.4654498) with tilt (-1.9817582e-15 9.4699899e-15 1.0402351e-14) triclinic box = (-1.1740956e-06 -1.1740956e-06 -1.1740956e-06) to (5.466823 5.466823 5.466823) with tilt (-1.9817582e-15 9.4699899e-15 1.0402351e-14) triclinic box = (-1.1740956e-06 -1.1740956e-06 -1.1740956e-06) to (5.466823 5.466823 5.466823) with tilt (-1.9822561e-15 9.4699899e-15 1.0402351e-14) triclinic box = (-1.1740956e-06 -1.1740956e-06 -1.1740956e-06) to (5.466823 5.466823 5.466823) with tilt (-1.9822561e-15 9.4723693e-15 1.0402351e-14) triclinic box = (-1.1740956e-06 -1.1740956e-06 -1.1740956e-06) to (5.466823 5.466823 5.466823) with tilt (-1.9822561e-15 9.4723693e-15 1.0404965e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361186 estimated absolute RMS force accuracy = 1.7038508e-05 estimated relative force accuracy = 1.1832589e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0019692624 -12.83129 2113522.3 2113522.3 2113522.2 0.084580683 0.01361922 0.09553738 -12.83129 2113522.3 2113522.3 2113522.2 0.084580683 0.01361922 0.09553738 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 2705.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1743906e-06 -1.1740956e-06 -1.1740956e-06) to (5.4681962 5.466823 5.466823) with tilt (-1.9822561e-15 9.4723693e-15 1.0404965e-14) triclinic box = (-1.1743906e-06 -1.1743906e-06 -1.1740956e-06) to (5.4681962 5.4681962 5.466823) with tilt (-1.9822561e-15 9.4723693e-15 1.0404965e-14) triclinic box = (-1.1743906e-06 -1.1743906e-06 -1.1743906e-06) to (5.4681962 5.4681962 5.4681962) with tilt (-1.9822561e-15 9.4723693e-15 1.0404965e-14) triclinic box = (-1.1743906e-06 -1.1743906e-06 -1.1743906e-06) to (5.4681962 5.4681962 5.4681962) with tilt (-1.982754e-15 9.4723693e-15 1.0404965e-14) triclinic box = (-1.1743906e-06 -1.1743906e-06 -1.1743906e-06) to (5.4681962 5.4681962 5.4681962) with tilt (-1.982754e-15 9.4747487e-15 1.0404965e-14) triclinic box = (-1.1743906e-06 -1.1743906e-06 -1.1743906e-06) to (5.4681962 5.4681962 5.4681962) with tilt (-1.982754e-15 9.4747487e-15 1.0407578e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360929 estimated absolute RMS force accuracy = 1.7036674e-05 estimated relative force accuracy = 1.1831315e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0019746555 -12.829513 2109568.1 2109568 2109568.1 -0.046750479 -0.012133766 -0.032743321 -12.829513 2109568.1 2109568 2109568.1 -0.046750479 -0.012133766 -0.032743321 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54016 ave 54016 max 54016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54016 Ave neighs/atom = 2700.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1746855e-06 -1.1743906e-06 -1.1743906e-06) to (5.4695694 5.4681962 5.4681962) with tilt (-1.982754e-15 9.4747487e-15 1.0407578e-14) triclinic box = (-1.1746855e-06 -1.1746855e-06 -1.1743906e-06) to (5.4695694 5.4695694 5.4681962) with tilt (-1.982754e-15 9.4747487e-15 1.0407578e-14) triclinic box = (-1.1746855e-06 -1.1746855e-06 -1.1746855e-06) to (5.4695694 5.4695694 5.4695694) with tilt (-1.982754e-15 9.4747487e-15 1.0407578e-14) triclinic box = (-1.1746855e-06 -1.1746855e-06 -1.1746855e-06) to (5.4695694 5.4695694 5.4695694) with tilt (-1.9832519e-15 9.4747487e-15 1.0407578e-14) triclinic box = (-1.1746855e-06 -1.1746855e-06 -1.1746855e-06) to (5.4695694 5.4695694 5.4695694) with tilt (-1.9832519e-15 9.4771281e-15 1.0407578e-14) triclinic box = (-1.1746855e-06 -1.1746855e-06 -1.1746855e-06) to (5.4695694 5.4695694 5.4695694) with tilt (-1.9832519e-15 9.4771281e-15 1.0410192e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360673 estimated absolute RMS force accuracy = 1.7034842e-05 estimated relative force accuracy = 1.1830043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0019785288 -12.82773 2105621.9 2105621.9 2105622 0.01398697 0.0075613325 0.02745029 -12.82773 2105621.9 2105621.9 2105622 0.01398697 0.0075613325 0.02745029 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54016 ave 54016 max 54016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54016 Ave neighs/atom = 2700.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1749804e-06 -1.1746855e-06 -1.1746855e-06) to (5.4709427 5.4695694 5.4695694) with tilt (-1.9832519e-15 9.4771281e-15 1.0410192e-14) triclinic box = (-1.1749804e-06 -1.1749804e-06 -1.1746855e-06) to (5.4709427 5.4709427 5.4695694) with tilt (-1.9832519e-15 9.4771281e-15 1.0410192e-14) triclinic box = (-1.1749804e-06 -1.1749804e-06 -1.1749804e-06) to (5.4709427 5.4709427 5.4709427) with tilt (-1.9832519e-15 9.4771281e-15 1.0410192e-14) triclinic box = (-1.1749804e-06 -1.1749804e-06 -1.1749804e-06) to (5.4709427 5.4709427 5.4709427) with tilt (-1.9837499e-15 9.4771281e-15 1.0410192e-14) triclinic box = (-1.1749804e-06 -1.1749804e-06 -1.1749804e-06) to (5.4709427 5.4709427 5.4709427) with tilt (-1.9837499e-15 9.4795075e-15 1.0410192e-14) triclinic box = (-1.1749804e-06 -1.1749804e-06 -1.1749804e-06) to (5.4709427 5.4709427 5.4709427) with tilt (-1.9837499e-15 9.4795075e-15 1.0412806e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360416 estimated absolute RMS force accuracy = 1.7033011e-05 estimated relative force accuracy = 1.1828772e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0019802866 -12.825941 2101685.1 2101685.2 2101685.2 0.026466293 0.015208918 0.04189153 -12.825941 2101685.1 2101685.2 2101685.2 0.026466293 0.015208918 0.04189153 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54016 ave 54016 max 54016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54016 Ave neighs/atom = 2700.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1752753e-06 -1.1749804e-06 -1.1749804e-06) to (5.4723159 5.4709427 5.4709427) with tilt (-1.9837499e-15 9.4795075e-15 1.0412806e-14) triclinic box = (-1.1752753e-06 -1.1752753e-06 -1.1749804e-06) to (5.4723159 5.4723159 5.4709427) with tilt (-1.9837499e-15 9.4795075e-15 1.0412806e-14) triclinic box = (-1.1752753e-06 -1.1752753e-06 -1.1752753e-06) to (5.4723159 5.4723159 5.4723159) with tilt (-1.9837499e-15 9.4795075e-15 1.0412806e-14) triclinic box = (-1.1752753e-06 -1.1752753e-06 -1.1752753e-06) to (5.4723159 5.4723159 5.4723159) with tilt (-1.9842478e-15 9.4795075e-15 1.0412806e-14) triclinic box = (-1.1752753e-06 -1.1752753e-06 -1.1752753e-06) to (5.4723159 5.4723159 5.4723159) with tilt (-1.9842478e-15 9.4818869e-15 1.0412806e-14) triclinic box = (-1.1752753e-06 -1.1752753e-06 -1.1752753e-06) to (5.4723159 5.4723159 5.4723159) with tilt (-1.9842478e-15 9.4818869e-15 1.0415419e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836016 estimated absolute RMS force accuracy = 1.7031183e-05 estimated relative force accuracy = 1.1827502e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.001986933 -12.824145 2097757.5 2097757.4 2097757.5 -0.017129803 -0.04402998 -0.048370426 -12.824145 2097757.5 2097757.4 2097757.5 -0.017129803 -0.04402998 -0.048370426 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53920 ave 53920 max 53920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53920 Ave neighs/atom = 2696 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1755703e-06 -1.1752753e-06 -1.1752753e-06) to (5.4736891 5.4723159 5.4723159) with tilt (-1.9842478e-15 9.4818869e-15 1.0415419e-14) triclinic box = (-1.1755703e-06 -1.1755703e-06 -1.1752753e-06) to (5.4736891 5.4736891 5.4723159) with tilt (-1.9842478e-15 9.4818869e-15 1.0415419e-14) triclinic box = (-1.1755703e-06 -1.1755703e-06 -1.1755703e-06) to (5.4736891 5.4736891 5.4736891) with tilt (-1.9842478e-15 9.4818869e-15 1.0415419e-14) triclinic box = (-1.1755703e-06 -1.1755703e-06 -1.1755703e-06) to (5.4736891 5.4736891 5.4736891) with tilt (-1.9847457e-15 9.4818869e-15 1.0415419e-14) triclinic box = (-1.1755703e-06 -1.1755703e-06 -1.1755703e-06) to (5.4736891 5.4736891 5.4736891) with tilt (-1.9847457e-15 9.4842662e-15 1.0415419e-14) triclinic box = (-1.1755703e-06 -1.1755703e-06 -1.1755703e-06) to (5.4736891 5.4736891 5.4736891) with tilt (-1.9847457e-15 9.4842662e-15 1.0418033e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359904 estimated absolute RMS force accuracy = 1.7029355e-05 estimated relative force accuracy = 1.1826233e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0019892672 -12.822376 2093833.1 2093833.1 2093833.1 0.010998161 -0.0072644547 -0.0003484578 -12.822376 2093833.1 2093833.1 2093833.1 0.010998161 -0.0072644547 -0.0003484578 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53920 ave 53920 max 53920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53920 Ave neighs/atom = 2696 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1758652e-06 -1.1755703e-06 -1.1755703e-06) to (5.4750624 5.4736891 5.4736891) with tilt (-1.9847457e-15 9.4842662e-15 1.0418033e-14) triclinic box = (-1.1758652e-06 -1.1758652e-06 -1.1755703e-06) to (5.4750624 5.4750624 5.4736891) with tilt (-1.9847457e-15 9.4842662e-15 1.0418033e-14) triclinic box = (-1.1758652e-06 -1.1758652e-06 -1.1758652e-06) to (5.4750624 5.4750624 5.4750624) with tilt (-1.9847457e-15 9.4842662e-15 1.0418033e-14) triclinic box = (-1.1758652e-06 -1.1758652e-06 -1.1758652e-06) to (5.4750624 5.4750624 5.4750624) with tilt (-1.9852437e-15 9.4842662e-15 1.0418033e-14) triclinic box = (-1.1758652e-06 -1.1758652e-06 -1.1758652e-06) to (5.4750624 5.4750624 5.4750624) with tilt (-1.9852437e-15 9.4866456e-15 1.0418033e-14) triclinic box = (-1.1758652e-06 -1.1758652e-06 -1.1758652e-06) to (5.4750624 5.4750624 5.4750624) with tilt (-1.9852437e-15 9.4866456e-15 1.0420647e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359648 estimated absolute RMS force accuracy = 1.702753e-05 estimated relative force accuracy = 1.1824965e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0019898645 -12.820576 2089921.4 2089921.4 2089921.4 -0.041002172 -0.0076104653 -0.042052205 -12.820576 2089921.4 2089921.4 2089921.4 -0.041002172 -0.0076104653 -0.042052205 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53920 ave 53920 max 53920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53920 Ave neighs/atom = 2696 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1761601e-06 -1.1758652e-06 -1.1758652e-06) to (5.4764356 5.4750624 5.4750624) with tilt (-1.9852437e-15 9.4866456e-15 1.0420647e-14) triclinic box = (-1.1761601e-06 -1.1761601e-06 -1.1758652e-06) to (5.4764356 5.4764356 5.4750624) with tilt (-1.9852437e-15 9.4866456e-15 1.0420647e-14) triclinic box = (-1.1761601e-06 -1.1761601e-06 -1.1761601e-06) to (5.4764356 5.4764356 5.4764356) with tilt (-1.9852437e-15 9.4866456e-15 1.0420647e-14) triclinic box = (-1.1761601e-06 -1.1761601e-06 -1.1761601e-06) to (5.4764356 5.4764356 5.4764356) with tilt (-1.9857416e-15 9.4866456e-15 1.0420647e-14) triclinic box = (-1.1761601e-06 -1.1761601e-06 -1.1761601e-06) to (5.4764356 5.4764356 5.4764356) with tilt (-1.9857416e-15 9.489025e-15 1.0420647e-14) triclinic box = (-1.1761601e-06 -1.1761601e-06 -1.1761601e-06) to (5.4764356 5.4764356 5.4764356) with tilt (-1.9857416e-15 9.489025e-15 1.042326e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359392 estimated absolute RMS force accuracy = 1.7025706e-05 estimated relative force accuracy = 1.1823698e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0019999566 -12.818778 2086015.3 2086015.3 2086015.3 -0.049207594 -0.015301596 0.025830639 -12.818778 2086015.3 2086015.3 2086015.3 -0.049207594 -0.015301596 0.025830639 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53824 ave 53824 max 53824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53824 Ave neighs/atom = 2691.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.176455e-06 -1.1761601e-06 -1.1761601e-06) to (5.4778088 5.4764356 5.4764356) with tilt (-1.9857416e-15 9.489025e-15 1.042326e-14) triclinic box = (-1.176455e-06 -1.176455e-06 -1.1761601e-06) to (5.4778088 5.4778088 5.4764356) with tilt (-1.9857416e-15 9.489025e-15 1.042326e-14) triclinic box = (-1.176455e-06 -1.176455e-06 -1.176455e-06) to (5.4778088 5.4778088 5.4778088) with tilt (-1.9857416e-15 9.489025e-15 1.042326e-14) triclinic box = (-1.176455e-06 -1.176455e-06 -1.176455e-06) to (5.4778088 5.4778088 5.4778088) with tilt (-1.9862395e-15 9.489025e-15 1.042326e-14) triclinic box = (-1.176455e-06 -1.176455e-06 -1.176455e-06) to (5.4778088 5.4778088 5.4778088) with tilt (-1.9862395e-15 9.4914044e-15 1.042326e-14) triclinic box = (-1.176455e-06 -1.176455e-06 -1.176455e-06) to (5.4778088 5.4778088 5.4778088) with tilt (-1.9862395e-15 9.4914044e-15 1.0425874e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359135 estimated absolute RMS force accuracy = 1.7023884e-05 estimated relative force accuracy = 1.1822433e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020010304 -12.817 2082116.3 2082116.3 2082116.3 0.0055676426 0.02229661 0.038747066 -12.817 2082116.3 2082116.3 2082116.3 0.0055676426 0.02229661 0.038747066 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53776 ave 53776 max 53776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53776 Ave neighs/atom = 2688.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.17675e-06 -1.176455e-06 -1.176455e-06) to (5.479182 5.4778088 5.4778088) with tilt (-1.9862395e-15 9.4914044e-15 1.0425874e-14) triclinic box = (-1.17675e-06 -1.17675e-06 -1.176455e-06) to (5.479182 5.479182 5.4778088) with tilt (-1.9862395e-15 9.4914044e-15 1.0425874e-14) triclinic box = (-1.17675e-06 -1.17675e-06 -1.17675e-06) to (5.479182 5.479182 5.479182) with tilt (-1.9862395e-15 9.4914044e-15 1.0425874e-14) triclinic box = (-1.17675e-06 -1.17675e-06 -1.17675e-06) to (5.479182 5.479182 5.479182) with tilt (-1.9867374e-15 9.4914044e-15 1.0425874e-14) triclinic box = (-1.17675e-06 -1.17675e-06 -1.17675e-06) to (5.479182 5.479182 5.479182) with tilt (-1.9867374e-15 9.4937838e-15 1.0425874e-14) triclinic box = (-1.17675e-06 -1.17675e-06 -1.17675e-06) to (5.479182 5.479182 5.479182) with tilt (-1.9867374e-15 9.4937838e-15 1.0428488e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358879 estimated absolute RMS force accuracy = 1.7022063e-05 estimated relative force accuracy = 1.1821168e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020044557 -12.815207 2078226.6 2078226.5 2078226.5 0.037114376 0.019587567 0.030660042 -12.815207 2078226.6 2078226.5 2078226.5 0.037114376 0.019587567 0.030660042 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53728 ave 53728 max 53728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53728 Ave neighs/atom = 2686.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1770449e-06 -1.17675e-06 -1.17675e-06) to (5.4805553 5.479182 5.479182) with tilt (-1.9867374e-15 9.4937838e-15 1.0428488e-14) triclinic box = (-1.1770449e-06 -1.1770449e-06 -1.17675e-06) to (5.4805553 5.4805553 5.479182) with tilt (-1.9867374e-15 9.4937838e-15 1.0428488e-14) triclinic box = (-1.1770449e-06 -1.1770449e-06 -1.1770449e-06) to (5.4805553 5.4805553 5.4805553) with tilt (-1.9867374e-15 9.4937838e-15 1.0428488e-14) triclinic box = (-1.1770449e-06 -1.1770449e-06 -1.1770449e-06) to (5.4805553 5.4805553 5.4805553) with tilt (-1.9872354e-15 9.4937838e-15 1.0428488e-14) triclinic box = (-1.1770449e-06 -1.1770449e-06 -1.1770449e-06) to (5.4805553 5.4805553 5.4805553) with tilt (-1.9872354e-15 9.4961632e-15 1.0428488e-14) triclinic box = (-1.1770449e-06 -1.1770449e-06 -1.1770449e-06) to (5.4805553 5.4805553 5.4805553) with tilt (-1.9872354e-15 9.4961632e-15 1.0431101e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358624 estimated absolute RMS force accuracy = 1.7020244e-05 estimated relative force accuracy = 1.1819905e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020067 -12.813405 2074345.2 2074345.2 2074345.1 0.016711703 0.0035691603 0.046700553 -12.813405 2074345.2 2074345.2 2074345.1 0.016711703 0.0035691603 0.046700553 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53728 ave 53728 max 53728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53728 Ave neighs/atom = 2686.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1773398e-06 -1.1770449e-06 -1.1770449e-06) to (5.4819285 5.4805553 5.4805553) with tilt (-1.9872354e-15 9.4961632e-15 1.0431101e-14) triclinic box = (-1.1773398e-06 -1.1773398e-06 -1.1770449e-06) to (5.4819285 5.4819285 5.4805553) with tilt (-1.9872354e-15 9.4961632e-15 1.0431101e-14) triclinic box = (-1.1773398e-06 -1.1773398e-06 -1.1773398e-06) to (5.4819285 5.4819285 5.4819285) with tilt (-1.9872354e-15 9.4961632e-15 1.0431101e-14) triclinic box = (-1.1773398e-06 -1.1773398e-06 -1.1773398e-06) to (5.4819285 5.4819285 5.4819285) with tilt (-1.9877333e-15 9.4961632e-15 1.0431101e-14) triclinic box = (-1.1773398e-06 -1.1773398e-06 -1.1773398e-06) to (5.4819285 5.4819285 5.4819285) with tilt (-1.9877333e-15 9.4985426e-15 1.0431101e-14) triclinic box = (-1.1773398e-06 -1.1773398e-06 -1.1773398e-06) to (5.4819285 5.4819285 5.4819285) with tilt (-1.9877333e-15 9.4985426e-15 1.0433715e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358368 estimated absolute RMS force accuracy = 1.7018426e-05 estimated relative force accuracy = 1.1818643e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020122141 -12.811608 2070471.4 2070471.3 2070471.3 0.032464649 9.4369959e-05 0.0088453249 -12.811608 2070471.4 2070471.3 2070471.3 0.032464649 9.4369959e-05 0.0088453249 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53680 ave 53680 max 53680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53680 Ave neighs/atom = 2684 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1776347e-06 -1.1773398e-06 -1.1773398e-06) to (5.4833017 5.4819285 5.4819285) with tilt (-1.9877333e-15 9.4985426e-15 1.0433715e-14) triclinic box = (-1.1776347e-06 -1.1776347e-06 -1.1773398e-06) to (5.4833017 5.4833017 5.4819285) with tilt (-1.9877333e-15 9.4985426e-15 1.0433715e-14) triclinic box = (-1.1776347e-06 -1.1776347e-06 -1.1776347e-06) to (5.4833017 5.4833017 5.4833017) with tilt (-1.9877333e-15 9.4985426e-15 1.0433715e-14) triclinic box = (-1.1776347e-06 -1.1776347e-06 -1.1776347e-06) to (5.4833017 5.4833017 5.4833017) with tilt (-1.9882312e-15 9.4985426e-15 1.0433715e-14) triclinic box = (-1.1776347e-06 -1.1776347e-06 -1.1776347e-06) to (5.4833017 5.4833017 5.4833017) with tilt (-1.9882312e-15 9.500922e-15 1.0433715e-14) triclinic box = (-1.1776347e-06 -1.1776347e-06 -1.1776347e-06) to (5.4833017 5.4833017 5.4833017) with tilt (-1.9882312e-15 9.500922e-15 1.0436329e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358112 estimated absolute RMS force accuracy = 1.7016611e-05 estimated relative force accuracy = 1.1817382e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020149374 -12.809819 2066605.4 2066605.3 2066605.3 0.0023093907 -0.0091143392 -0.022037709 -12.809819 2066605.4 2066605.3 2066605.3 0.0023093907 -0.0091143392 -0.022037709 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53680 ave 53680 max 53680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53680 Ave neighs/atom = 2684 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1779297e-06 -1.1776347e-06 -1.1776347e-06) to (5.484675 5.4833017 5.4833017) with tilt (-1.9882312e-15 9.500922e-15 1.0436329e-14) triclinic box = (-1.1779297e-06 -1.1779297e-06 -1.1776347e-06) to (5.484675 5.484675 5.4833017) with tilt (-1.9882312e-15 9.500922e-15 1.0436329e-14) triclinic box = (-1.1779297e-06 -1.1779297e-06 -1.1779297e-06) to (5.484675 5.484675 5.484675) with tilt (-1.9882312e-15 9.500922e-15 1.0436329e-14) triclinic box = (-1.1779297e-06 -1.1779297e-06 -1.1779297e-06) to (5.484675 5.484675 5.484675) with tilt (-1.9887292e-15 9.500922e-15 1.0436329e-14) triclinic box = (-1.1779297e-06 -1.1779297e-06 -1.1779297e-06) to (5.484675 5.484675 5.484675) with tilt (-1.9887292e-15 9.5033014e-15 1.0436329e-14) triclinic box = (-1.1779297e-06 -1.1779297e-06 -1.1779297e-06) to (5.484675 5.484675 5.484675) with tilt (-1.9887292e-15 9.5033014e-15 1.0438942e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357856 estimated absolute RMS force accuracy = 1.7014796e-05 estimated relative force accuracy = 1.1816122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020153933 -12.808009 2062749.8 2062749.7 2062749.7 0.017174354 -0.0081395977 0.029255302 -12.808009 2062749.8 2062749.7 2062749.7 0.017174354 -0.0081395977 0.029255302 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53680 ave 53680 max 53680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53680 Ave neighs/atom = 2684 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1782246e-06 -1.1779297e-06 -1.1779297e-06) to (5.4860482 5.484675 5.484675) with tilt (-1.9887292e-15 9.5033014e-15 1.0438942e-14) triclinic box = (-1.1782246e-06 -1.1782246e-06 -1.1779297e-06) to (5.4860482 5.4860482 5.484675) with tilt (-1.9887292e-15 9.5033014e-15 1.0438942e-14) triclinic box = (-1.1782246e-06 -1.1782246e-06 -1.1782246e-06) to (5.4860482 5.4860482 5.4860482) with tilt (-1.9887292e-15 9.5033014e-15 1.0438942e-14) triclinic box = (-1.1782246e-06 -1.1782246e-06 -1.1782246e-06) to (5.4860482 5.4860482 5.4860482) with tilt (-1.9892271e-15 9.5033014e-15 1.0438942e-14) triclinic box = (-1.1782246e-06 -1.1782246e-06 -1.1782246e-06) to (5.4860482 5.4860482 5.4860482) with tilt (-1.9892271e-15 9.5056808e-15 1.0438942e-14) triclinic box = (-1.1782246e-06 -1.1782246e-06 -1.1782246e-06) to (5.4860482 5.4860482 5.4860482) with tilt (-1.9892271e-15 9.5056808e-15 1.0441556e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183576 estimated absolute RMS force accuracy = 1.7012984e-05 estimated relative force accuracy = 1.1814863e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020184749 -12.806209 2058899.2 2058899.2 2058899.3 -0.029520338 -0.047374024 -0.095033311 -12.806209 2058899.2 2058899.2 2058899.3 -0.029520338 -0.047374024 -0.095033311 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53680 ave 53680 max 53680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53680 Ave neighs/atom = 2684 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1785195e-06 -1.1782246e-06 -1.1782246e-06) to (5.4874214 5.4860482 5.4860482) with tilt (-1.9892271e-15 9.5056808e-15 1.0441556e-14) triclinic box = (-1.1785195e-06 -1.1785195e-06 -1.1782246e-06) to (5.4874214 5.4874214 5.4860482) with tilt (-1.9892271e-15 9.5056808e-15 1.0441556e-14) triclinic box = (-1.1785195e-06 -1.1785195e-06 -1.1785195e-06) to (5.4874214 5.4874214 5.4874214) with tilt (-1.9892271e-15 9.5056808e-15 1.0441556e-14) triclinic box = (-1.1785195e-06 -1.1785195e-06 -1.1785195e-06) to (5.4874214 5.4874214 5.4874214) with tilt (-1.989725e-15 9.5056808e-15 1.0441556e-14) triclinic box = (-1.1785195e-06 -1.1785195e-06 -1.1785195e-06) to (5.4874214 5.4874214 5.4874214) with tilt (-1.989725e-15 9.5080602e-15 1.0441556e-14) triclinic box = (-1.1785195e-06 -1.1785195e-06 -1.1785195e-06) to (5.4874214 5.4874214 5.4874214) with tilt (-1.989725e-15 9.5080602e-15 1.044417e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357345 estimated absolute RMS force accuracy = 1.7011173e-05 estimated relative force accuracy = 1.1813606e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020217564 -12.804403 2055057.5 2055057.5 2055057.5 0.03729271 0.040741186 0.022986663 -12.804403 2055057.5 2055057.5 2055057.5 0.03729271 0.040741186 0.022986663 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1788144e-06 -1.1785195e-06 -1.1785195e-06) to (5.4887946 5.4874214 5.4874214) with tilt (-1.989725e-15 9.5080602e-15 1.044417e-14) triclinic box = (-1.1788144e-06 -1.1788144e-06 -1.1785195e-06) to (5.4887946 5.4887946 5.4874214) with tilt (-1.989725e-15 9.5080602e-15 1.044417e-14) triclinic box = (-1.1788144e-06 -1.1788144e-06 -1.1788144e-06) to (5.4887946 5.4887946 5.4887946) with tilt (-1.989725e-15 9.5080602e-15 1.044417e-14) triclinic box = (-1.1788144e-06 -1.1788144e-06 -1.1788144e-06) to (5.4887946 5.4887946 5.4887946) with tilt (-1.990223e-15 9.5080602e-15 1.044417e-14) triclinic box = (-1.1788144e-06 -1.1788144e-06 -1.1788144e-06) to (5.4887946 5.4887946 5.4887946) with tilt (-1.990223e-15 9.5104396e-15 1.044417e-14) triclinic box = (-1.1788144e-06 -1.1788144e-06 -1.1788144e-06) to (5.4887946 5.4887946 5.4887946) with tilt (-1.990223e-15 9.5104396e-15 1.0446783e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357089 estimated absolute RMS force accuracy = 1.7009364e-05 estimated relative force accuracy = 1.1812349e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020252755 -12.802608 2051221.7 2051221.7 2051221.6 -0.026007074 -0.0069043176 -0.0074169046 -12.802608 2051221.7 2051221.7 2051221.6 -0.026007074 -0.0069043176 -0.0074169046 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1791094e-06 -1.1788144e-06 -1.1788144e-06) to (5.4901679 5.4887946 5.4887946) with tilt (-1.990223e-15 9.5104396e-15 1.0446783e-14) triclinic box = (-1.1791094e-06 -1.1791094e-06 -1.1788144e-06) to (5.4901679 5.4901679 5.4887946) with tilt (-1.990223e-15 9.5104396e-15 1.0446783e-14) triclinic box = (-1.1791094e-06 -1.1791094e-06 -1.1791094e-06) to (5.4901679 5.4901679 5.4901679) with tilt (-1.990223e-15 9.5104396e-15 1.0446783e-14) triclinic box = (-1.1791094e-06 -1.1791094e-06 -1.1791094e-06) to (5.4901679 5.4901679 5.4901679) with tilt (-1.9907209e-15 9.5104396e-15 1.0446783e-14) triclinic box = (-1.1791094e-06 -1.1791094e-06 -1.1791094e-06) to (5.4901679 5.4901679 5.4901679) with tilt (-1.9907209e-15 9.512819e-15 1.0446783e-14) triclinic box = (-1.1791094e-06 -1.1791094e-06 -1.1791094e-06) to (5.4901679 5.4901679 5.4901679) with tilt (-1.9907209e-15 9.512819e-15 1.0449397e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356834 estimated absolute RMS force accuracy = 1.7007556e-05 estimated relative force accuracy = 1.1811094e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.002025445 -12.800798 2047392.6 2047392.6 2047392.6 -0.015461578 0.019395923 0.05202734 -12.800798 2047392.6 2047392.6 2047392.6 -0.015461578 0.019395923 0.05202734 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1794043e-06 -1.1791094e-06 -1.1791094e-06) to (5.4915411 5.4901679 5.4901679) with tilt (-1.9907209e-15 9.512819e-15 1.0449397e-14) triclinic box = (-1.1794043e-06 -1.1794043e-06 -1.1791094e-06) to (5.4915411 5.4915411 5.4901679) with tilt (-1.9907209e-15 9.512819e-15 1.0449397e-14) triclinic box = (-1.1794043e-06 -1.1794043e-06 -1.1794043e-06) to (5.4915411 5.4915411 5.4915411) with tilt (-1.9907209e-15 9.512819e-15 1.0449397e-14) triclinic box = (-1.1794043e-06 -1.1794043e-06 -1.1794043e-06) to (5.4915411 5.4915411 5.4915411) with tilt (-1.9912188e-15 9.512819e-15 1.0449397e-14) triclinic box = (-1.1794043e-06 -1.1794043e-06 -1.1794043e-06) to (5.4915411 5.4915411 5.4915411) with tilt (-1.9912188e-15 9.5151984e-15 1.0449397e-14) triclinic box = (-1.1794043e-06 -1.1794043e-06 -1.1794043e-06) to (5.4915411 5.4915411 5.4915411) with tilt (-1.9912188e-15 9.5151984e-15 1.0452011e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356578 estimated absolute RMS force accuracy = 1.700575e-05 estimated relative force accuracy = 1.180984e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020314031 -12.798995 2043573.2 2043573.1 2043573.2 0.018160452 -0.0077443665 0.0055930448 -12.798995 2043573.2 2043573.1 2043573.2 0.018160452 -0.0077443665 0.0055930448 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1796992e-06 -1.1794043e-06 -1.1794043e-06) to (5.4929143 5.4915411 5.4915411) with tilt (-1.9912188e-15 9.5151984e-15 1.0452011e-14) triclinic box = (-1.1796992e-06 -1.1796992e-06 -1.1794043e-06) to (5.4929143 5.4929143 5.4915411) with tilt (-1.9912188e-15 9.5151984e-15 1.0452011e-14) triclinic box = (-1.1796992e-06 -1.1796992e-06 -1.1796992e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-1.9912188e-15 9.5151984e-15 1.0452011e-14) triclinic box = (-1.1796992e-06 -1.1796992e-06 -1.1796992e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-1.9917167e-15 9.5151984e-15 1.0452011e-14) triclinic box = (-1.1796992e-06 -1.1796992e-06 -1.1796992e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-1.9917167e-15 9.5175778e-15 1.0452011e-14) triclinic box = (-1.1796992e-06 -1.1796992e-06 -1.1796992e-06) to (5.4929143 5.4929143 5.4929143) with tilt (-1.9917167e-15 9.5175778e-15 1.0454624e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356323 estimated absolute RMS force accuracy = 1.7003946e-05 estimated relative force accuracy = 1.1808587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020334302 -12.797183 2039762.7 2039762.7 2039762.7 -0.013856652 -0.0085345645 0.022278983 -12.797183 2039762.7 2039762.7 2039762.7 -0.013856652 -0.0085345645 0.022278983 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1799941e-06 -1.1796992e-06 -1.1796992e-06) to (5.4942876 5.4929143 5.4929143) with tilt (-1.9917167e-15 9.5175778e-15 1.0454624e-14) triclinic box = (-1.1799941e-06 -1.1799941e-06 -1.1796992e-06) to (5.4942876 5.4942876 5.4929143) with tilt (-1.9917167e-15 9.5175778e-15 1.0454624e-14) triclinic box = (-1.1799941e-06 -1.1799941e-06 -1.1799941e-06) to (5.4942876 5.4942876 5.4942876) with tilt (-1.9917167e-15 9.5175778e-15 1.0454624e-14) triclinic box = (-1.1799941e-06 -1.1799941e-06 -1.1799941e-06) to (5.4942876 5.4942876 5.4942876) with tilt (-1.9922147e-15 9.5175778e-15 1.0454624e-14) triclinic box = (-1.1799941e-06 -1.1799941e-06 -1.1799941e-06) to (5.4942876 5.4942876 5.4942876) with tilt (-1.9922147e-15 9.5199572e-15 1.0454624e-14) triclinic box = (-1.1799941e-06 -1.1799941e-06 -1.1799941e-06) to (5.4942876 5.4942876 5.4942876) with tilt (-1.9922147e-15 9.5199572e-15 1.0457238e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356068 estimated absolute RMS force accuracy = 1.7002143e-05 estimated relative force accuracy = 1.1807335e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020373405 -12.795376 2035958.3 2035958.3 2035958.3 -0.024622299 -0.0078929905 -0.025997104 -12.795376 2035958.3 2035958.3 2035958.3 -0.024622299 -0.0078929905 -0.025997104 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53440 ave 53440 max 53440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53440 Ave neighs/atom = 2672 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1802891e-06 -1.1799941e-06 -1.1799941e-06) to (5.4956608 5.4942876 5.4942876) with tilt (-1.9922147e-15 9.5199572e-15 1.0457238e-14) triclinic box = (-1.1802891e-06 -1.1802891e-06 -1.1799941e-06) to (5.4956608 5.4956608 5.4942876) with tilt (-1.9922147e-15 9.5199572e-15 1.0457238e-14) triclinic box = (-1.1802891e-06 -1.1802891e-06 -1.1802891e-06) to (5.4956608 5.4956608 5.4956608) with tilt (-1.9922147e-15 9.5199572e-15 1.0457238e-14) triclinic box = (-1.1802891e-06 -1.1802891e-06 -1.1802891e-06) to (5.4956608 5.4956608 5.4956608) with tilt (-1.9927126e-15 9.5199572e-15 1.0457238e-14) triclinic box = (-1.1802891e-06 -1.1802891e-06 -1.1802891e-06) to (5.4956608 5.4956608 5.4956608) with tilt (-1.9927126e-15 9.5223366e-15 1.0457238e-14) triclinic box = (-1.1802891e-06 -1.1802891e-06 -1.1802891e-06) to (5.4956608 5.4956608 5.4956608) with tilt (-1.9927126e-15 9.5223366e-15 1.0459851e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18355812 estimated absolute RMS force accuracy = 1.7000341e-05 estimated relative force accuracy = 1.1806084e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020376457 -12.793572 2032161.2 2032161.1 2032161.1 0.0067276355 0.010031506 0.02218682 -12.793572 2032161.2 2032161.1 2032161.1 0.0067276355 0.010031506 0.02218682 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53440 ave 53440 max 53440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53440 Ave neighs/atom = 2672 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.180584e-06 -1.1802891e-06 -1.1802891e-06) to (5.497034 5.4956608 5.4956608) with tilt (-1.9927126e-15 9.5223366e-15 1.0459851e-14) triclinic box = (-1.180584e-06 -1.180584e-06 -1.1802891e-06) to (5.497034 5.497034 5.4956608) with tilt (-1.9927126e-15 9.5223366e-15 1.0459851e-14) triclinic box = (-1.180584e-06 -1.180584e-06 -1.180584e-06) to (5.497034 5.497034 5.497034) with tilt (-1.9927126e-15 9.5223366e-15 1.0459851e-14) triclinic box = (-1.180584e-06 -1.180584e-06 -1.180584e-06) to (5.497034 5.497034 5.497034) with tilt (-1.9932105e-15 9.5223366e-15 1.0459851e-14) triclinic box = (-1.180584e-06 -1.180584e-06 -1.180584e-06) to (5.497034 5.497034 5.497034) with tilt (-1.9932105e-15 9.524716e-15 1.0459851e-14) triclinic box = (-1.180584e-06 -1.180584e-06 -1.180584e-06) to (5.497034 5.497034 5.497034) with tilt (-1.9932105e-15 9.524716e-15 1.0462465e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18355557 estimated absolute RMS force accuracy = 1.6998542e-05 estimated relative force accuracy = 1.1804834e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020423661 -12.791753 2028373.9 2028373.9 2028373.9 0.010280795 0.052752306 0.076992415 -12.791753 2028373.9 2028373.9 2028373.9 0.010280795 0.052752306 0.076992415 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53440 ave 53440 max 53440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53440 Ave neighs/atom = 2672 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1808789e-06 -1.180584e-06 -1.180584e-06) to (5.4984072 5.497034 5.497034) with tilt (-1.9932105e-15 9.524716e-15 1.0462465e-14) triclinic box = (-1.1808789e-06 -1.1808789e-06 -1.180584e-06) to (5.4984072 5.4984072 5.497034) with tilt (-1.9932105e-15 9.524716e-15 1.0462465e-14) triclinic box = (-1.1808789e-06 -1.1808789e-06 -1.1808789e-06) to (5.4984072 5.4984072 5.4984072) with tilt (-1.9932105e-15 9.524716e-15 1.0462465e-14) triclinic box = (-1.1808789e-06 -1.1808789e-06 -1.1808789e-06) to (5.4984072 5.4984072 5.4984072) with tilt (-1.9937085e-15 9.524716e-15 1.0462465e-14) triclinic box = (-1.1808789e-06 -1.1808789e-06 -1.1808789e-06) to (5.4984072 5.4984072 5.4984072) with tilt (-1.9937085e-15 9.5270953e-15 1.0462465e-14) triclinic box = (-1.1808789e-06 -1.1808789e-06 -1.1808789e-06) to (5.4984072 5.4984072 5.4984072) with tilt (-1.9937085e-15 9.5270953e-15 1.0465079e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18355302 estimated absolute RMS force accuracy = 1.6996744e-05 estimated relative force accuracy = 1.1803585e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.00204427 -12.789934 2024594.4 2024594.3 2024594.4 0.0088977832 0.0067790751 0.0067847045 -12.789934 2024594.4 2024594.3 2024594.4 0.0088977832 0.0067790751 0.0067847045 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53248 ave 53248 max 53248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53248 Ave neighs/atom = 2662.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1811738e-06 -1.1808789e-06 -1.1808789e-06) to (5.4997805 5.4984072 5.4984072) with tilt (-1.9937085e-15 9.5270953e-15 1.0465079e-14) triclinic box = (-1.1811738e-06 -1.1811738e-06 -1.1808789e-06) to (5.4997805 5.4997805 5.4984072) with tilt (-1.9937085e-15 9.5270953e-15 1.0465079e-14) triclinic box = (-1.1811738e-06 -1.1811738e-06 -1.1811738e-06) to (5.4997805 5.4997805 5.4997805) with tilt (-1.9937085e-15 9.5270953e-15 1.0465079e-14) triclinic box = (-1.1811738e-06 -1.1811738e-06 -1.1811738e-06) to (5.4997805 5.4997805 5.4997805) with tilt (-1.9942064e-15 9.5270953e-15 1.0465079e-14) triclinic box = (-1.1811738e-06 -1.1811738e-06 -1.1811738e-06) to (5.4997805 5.4997805 5.4997805) with tilt (-1.9942064e-15 9.5294747e-15 1.0465079e-14) triclinic box = (-1.1811738e-06 -1.1811738e-06 -1.1811738e-06) to (5.4997805 5.4997805 5.4997805) with tilt (-1.9942064e-15 9.5294747e-15 1.0467692e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18355047 estimated absolute RMS force accuracy = 1.6994947e-05 estimated relative force accuracy = 1.1802338e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.47 | 20.47 | 20.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020462443 -12.788142 2020817.8 2020817.8 2020817.8 0.01601116 0.017166872 0.042629133 -12.788142 2020817.8 2020817.8 2020817.8 0.01601116 0.017166872 0.042629133 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53248 ave 53248 max 53248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53248 Ave neighs/atom = 2662.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1814688e-06 -1.1811738e-06 -1.1811738e-06) to (5.5011537 5.4997805 5.4997805) with tilt (-1.9942064e-15 9.5294747e-15 1.0467692e-14) triclinic box = (-1.1814688e-06 -1.1814687e-06 -1.1811738e-06) to (5.5011537 5.5011537 5.4997805) with tilt (-1.9942064e-15 9.5294747e-15 1.0467692e-14) triclinic box = (-1.1814688e-06 -1.1814687e-06 -1.1814687e-06) to (5.5011537 5.5011537 5.5011537) with tilt (-1.9942064e-15 9.5294747e-15 1.0467692e-14) triclinic box = (-1.1814688e-06 -1.1814687e-06 -1.1814687e-06) to (5.5011537 5.5011537 5.5011537) with tilt (-1.9947043e-15 9.5294747e-15 1.0467692e-14) triclinic box = (-1.1814688e-06 -1.1814687e-06 -1.1814687e-06) to (5.5011537 5.5011537 5.5011537) with tilt (-1.9947043e-15 9.5318541e-15 1.0467692e-14) triclinic box = (-1.1814688e-06 -1.1814687e-06 -1.1814687e-06) to (5.5011537 5.5011537 5.5011537) with tilt (-1.9947043e-15 9.5318541e-15 1.0470306e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18354792 estimated absolute RMS force accuracy = 1.6993153e-05 estimated relative force accuracy = 1.1801091e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020579167 -12.786308 2017055.2 2017055.2 2017055.2 0.036152891 0.041416031 0.033784405 -12.786308 2017055.2 2017055.2 2017055.2 0.036152891 0.041416031 0.033784405 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1817637e-06 -1.1814687e-06 -1.1814687e-06) to (5.5025269 5.5011537 5.5011537) with tilt (-1.9947043e-15 9.5318541e-15 1.0470306e-14) triclinic box = (-1.1817637e-06 -1.1817637e-06 -1.1814687e-06) to (5.5025269 5.5025269 5.5011537) with tilt (-1.9947043e-15 9.5318541e-15 1.0470306e-14) triclinic box = (-1.1817637e-06 -1.1817637e-06 -1.1817637e-06) to (5.5025269 5.5025269 5.5025269) with tilt (-1.9947043e-15 9.5318541e-15 1.0470306e-14) triclinic box = (-1.1817637e-06 -1.1817637e-06 -1.1817637e-06) to (5.5025269 5.5025269 5.5025269) with tilt (-1.9952022e-15 9.5318541e-15 1.0470306e-14) triclinic box = (-1.1817637e-06 -1.1817637e-06 -1.1817637e-06) to (5.5025269 5.5025269 5.5025269) with tilt (-1.9952022e-15 9.5342335e-15 1.0470306e-14) triclinic box = (-1.1817637e-06 -1.1817637e-06 -1.1817637e-06) to (5.5025269 5.5025269 5.5025269) with tilt (-1.9952022e-15 9.5342335e-15 1.047292e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18354537 estimated absolute RMS force accuracy = 1.6991359e-05 estimated relative force accuracy = 1.1799846e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020608917 -12.784482 2013298.2 2013298.2 2013298.2 -0.021941001 0.028039185 0.032043567 -12.784482 2013298.2 2013298.2 2013298.2 -0.021941001 0.028039185 0.032043567 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1820586e-06 -1.1817637e-06 -1.1817637e-06) to (5.5039002 5.5025269 5.5025269) with tilt (-1.9952022e-15 9.5342335e-15 1.047292e-14) triclinic box = (-1.1820586e-06 -1.1820586e-06 -1.1817637e-06) to (5.5039002 5.5039002 5.5025269) with tilt (-1.9952022e-15 9.5342335e-15 1.047292e-14) triclinic box = (-1.1820586e-06 -1.1820586e-06 -1.1820586e-06) to (5.5039002 5.5039002 5.5039002) with tilt (-1.9952022e-15 9.5342335e-15 1.047292e-14) triclinic box = (-1.1820586e-06 -1.1820586e-06 -1.1820586e-06) to (5.5039002 5.5039002 5.5039002) with tilt (-1.9957002e-15 9.5342335e-15 1.047292e-14) triclinic box = (-1.1820586e-06 -1.1820586e-06 -1.1820586e-06) to (5.5039002 5.5039002 5.5039002) with tilt (-1.9957002e-15 9.5366129e-15 1.047292e-14) triclinic box = (-1.1820586e-06 -1.1820586e-06 -1.1820586e-06) to (5.5039002 5.5039002 5.5039002) with tilt (-1.9957002e-15 9.5366129e-15 1.0475533e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18354282 estimated absolute RMS force accuracy = 1.6989568e-05 estimated relative force accuracy = 1.1798602e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020656497 -12.782693 2009545.4 2009545.4 2009545.4 -0.041886797 -0.04027446 -0.076409617 -12.782693 2009545.4 2009545.4 2009545.4 -0.041886797 -0.04027446 -0.076409617 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1823535e-06 -1.1820586e-06 -1.1820586e-06) to (5.5052734 5.5039002 5.5039002) with tilt (-1.9957002e-15 9.5366129e-15 1.0475533e-14) triclinic box = (-1.1823535e-06 -1.1823535e-06 -1.1820586e-06) to (5.5052734 5.5052734 5.5039002) with tilt (-1.9957002e-15 9.5366129e-15 1.0475533e-14) triclinic box = (-1.1823535e-06 -1.1823535e-06 -1.1823535e-06) to (5.5052734 5.5052734 5.5052734) with tilt (-1.9957002e-15 9.5366129e-15 1.0475533e-14) triclinic box = (-1.1823535e-06 -1.1823535e-06 -1.1823535e-06) to (5.5052734 5.5052734 5.5052734) with tilt (-1.9961981e-15 9.5366129e-15 1.0475533e-14) triclinic box = (-1.1823535e-06 -1.1823535e-06 -1.1823535e-06) to (5.5052734 5.5052734 5.5052734) with tilt (-1.9961981e-15 9.5389923e-15 1.0475533e-14) triclinic box = (-1.1823535e-06 -1.1823535e-06 -1.1823535e-06) to (5.5052734 5.5052734 5.5052734) with tilt (-1.9961981e-15 9.5389923e-15 1.0478147e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18354027 estimated absolute RMS force accuracy = 1.6987778e-05 estimated relative force accuracy = 1.1797359e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020653552 -12.780864 2005802.7 2005802.6 2005802.6 0.0074546648 0.0048201391 -0.025011747 -12.780864 2005802.7 2005802.6 2005802.6 0.0074546648 0.0048201391 -0.025011747 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1826484e-06 -1.1823535e-06 -1.1823535e-06) to (5.5066466 5.5052734 5.5052734) with tilt (-1.9961981e-15 9.5389923e-15 1.0478147e-14) triclinic box = (-1.1826484e-06 -1.1826484e-06 -1.1823535e-06) to (5.5066466 5.5066466 5.5052734) with tilt (-1.9961981e-15 9.5389923e-15 1.0478147e-14) triclinic box = (-1.1826484e-06 -1.1826484e-06 -1.1826484e-06) to (5.5066466 5.5066466 5.5066466) with tilt (-1.9961981e-15 9.5389923e-15 1.0478147e-14) triclinic box = (-1.1826484e-06 -1.1826484e-06 -1.1826484e-06) to (5.5066466 5.5066466 5.5066466) with tilt (-1.996696e-15 9.5389923e-15 1.0478147e-14) triclinic box = (-1.1826484e-06 -1.1826484e-06 -1.1826484e-06) to (5.5066466 5.5066466 5.5066466) with tilt (-1.996696e-15 9.5413717e-15 1.0478147e-14) triclinic box = (-1.1826484e-06 -1.1826484e-06 -1.1826484e-06) to (5.5066466 5.5066466 5.5066466) with tilt (-1.996696e-15 9.5413717e-15 1.0480761e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18353772 estimated absolute RMS force accuracy = 1.6985989e-05 estimated relative force accuracy = 1.1796117e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020678883 -12.779018 2002073.7 2002073.7 2002073.7 -0.024596215 -0.01580495 -0.02404878 -12.779018 2002073.7 2002073.7 2002073.7 -0.024596215 -0.01580495 -0.02404878 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1829434e-06 -1.1826484e-06 -1.1826484e-06) to (5.5080198 5.5066466 5.5066466) with tilt (-1.996696e-15 9.5413717e-15 1.0480761e-14) triclinic box = (-1.1829434e-06 -1.1829434e-06 -1.1826484e-06) to (5.5080198 5.5080198 5.5066466) with tilt (-1.996696e-15 9.5413717e-15 1.0480761e-14) triclinic box = (-1.1829434e-06 -1.1829434e-06 -1.1829434e-06) to (5.5080198 5.5080198 5.5080198) with tilt (-1.996696e-15 9.5413717e-15 1.0480761e-14) triclinic box = (-1.1829434e-06 -1.1829434e-06 -1.1829434e-06) to (5.5080198 5.5080198 5.5080198) with tilt (-1.997194e-15 9.5413717e-15 1.0480761e-14) triclinic box = (-1.1829434e-06 -1.1829434e-06 -1.1829434e-06) to (5.5080198 5.5080198 5.5080198) with tilt (-1.997194e-15 9.5437511e-15 1.0480761e-14) triclinic box = (-1.1829434e-06 -1.1829434e-06 -1.1829434e-06) to (5.5080198 5.5080198 5.5080198) with tilt (-1.997194e-15 9.5437511e-15 1.0483374e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18353518 estimated absolute RMS force accuracy = 1.6984203e-05 estimated relative force accuracy = 1.1794876e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020739102 -12.777222 1998343.3 1998343.3 1998343.3 -0.021318222 -0.015529312 -0.049650085 -12.777222 1998343.3 1998343.3 1998343.3 -0.021318222 -0.015529312 -0.049650085 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52948 ave 52948 max 52948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52948 Ave neighs/atom = 2647.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1832383e-06 -1.1829434e-06 -1.1829434e-06) to (5.5093931 5.5080198 5.5080198) with tilt (-1.997194e-15 9.5437511e-15 1.0483374e-14) triclinic box = (-1.1832383e-06 -1.1832383e-06 -1.1829434e-06) to (5.5093931 5.5093931 5.5080198) with tilt (-1.997194e-15 9.5437511e-15 1.0483374e-14) triclinic box = (-1.1832383e-06 -1.1832383e-06 -1.1832383e-06) to (5.5093931 5.5093931 5.5093931) with tilt (-1.997194e-15 9.5437511e-15 1.0483374e-14) triclinic box = (-1.1832383e-06 -1.1832383e-06 -1.1832383e-06) to (5.5093931 5.5093931 5.5093931) with tilt (-1.9976919e-15 9.5437511e-15 1.0483374e-14) triclinic box = (-1.1832383e-06 -1.1832383e-06 -1.1832383e-06) to (5.5093931 5.5093931 5.5093931) with tilt (-1.9976919e-15 9.5461305e-15 1.0483374e-14) triclinic box = (-1.1832383e-06 -1.1832383e-06 -1.1832383e-06) to (5.5093931 5.5093931 5.5093931) with tilt (-1.9976919e-15 9.5461305e-15 1.0485988e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18353263 estimated absolute RMS force accuracy = 1.6982417e-05 estimated relative force accuracy = 1.1793636e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020766377 -12.775391 1994623.7 1994623.7 1994623.7 -0.015669507 0.0067084587 -0.013567011 -12.775391 1994623.7 1994623.7 1994623.7 -0.015669507 0.0067084587 -0.013567011 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52948 ave 52948 max 52948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52948 Ave neighs/atom = 2647.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1835332e-06 -1.1832383e-06 -1.1832383e-06) to (5.5107663 5.5093931 5.5093931) with tilt (-1.9976919e-15 9.5461305e-15 1.0485988e-14) triclinic box = (-1.1835332e-06 -1.1835332e-06 -1.1832383e-06) to (5.5107663 5.5107663 5.5093931) with tilt (-1.9976919e-15 9.5461305e-15 1.0485988e-14) triclinic box = (-1.1835332e-06 -1.1835332e-06 -1.1835332e-06) to (5.5107663 5.5107663 5.5107663) with tilt (-1.9976919e-15 9.5461305e-15 1.0485988e-14) triclinic box = (-1.1835332e-06 -1.1835332e-06 -1.1835332e-06) to (5.5107663 5.5107663 5.5107663) with tilt (-1.9981898e-15 9.5461305e-15 1.0485988e-14) triclinic box = (-1.1835332e-06 -1.1835332e-06 -1.1835332e-06) to (5.5107663 5.5107663 5.5107663) with tilt (-1.9981898e-15 9.5485099e-15 1.0485988e-14) triclinic box = (-1.1835332e-06 -1.1835332e-06 -1.1835332e-06) to (5.5107663 5.5107663 5.5107663) with tilt (-1.9981898e-15 9.5485099e-15 1.0488602e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18353008 estimated absolute RMS force accuracy = 1.6980634e-05 estimated relative force accuracy = 1.1792397e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020725222 -12.77356 1990911.6 1990911.7 1990911.6 -0.0063813667 -0.029848713 -0.0090199057 -12.77356 1990911.6 1990911.7 1990911.6 -0.0063813667 -0.029848713 -0.0090199057 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52948 ave 52948 max 52948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52948 Ave neighs/atom = 2647.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1838281e-06 -1.1835332e-06 -1.1835332e-06) to (5.5121395 5.5107663 5.5107663) with tilt (-1.9981898e-15 9.5485099e-15 1.0488602e-14) triclinic box = (-1.1838281e-06 -1.1838281e-06 -1.1835332e-06) to (5.5121395 5.5121395 5.5107663) with tilt (-1.9981898e-15 9.5485099e-15 1.0488602e-14) triclinic box = (-1.1838281e-06 -1.1838281e-06 -1.1838281e-06) to (5.5121395 5.5121395 5.5121395) with tilt (-1.9981898e-15 9.5485099e-15 1.0488602e-14) triclinic box = (-1.1838281e-06 -1.1838281e-06 -1.1838281e-06) to (5.5121395 5.5121395 5.5121395) with tilt (-1.9986877e-15 9.5485099e-15 1.0488602e-14) triclinic box = (-1.1838281e-06 -1.1838281e-06 -1.1838281e-06) to (5.5121395 5.5121395 5.5121395) with tilt (-1.9986877e-15 9.5508893e-15 1.0488602e-14) triclinic box = (-1.1838281e-06 -1.1838281e-06 -1.1838281e-06) to (5.5121395 5.5121395 5.5121395) with tilt (-1.9986877e-15 9.5508893e-15 1.0491215e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18352754 estimated absolute RMS force accuracy = 1.6978852e-05 estimated relative force accuracy = 1.179116e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020803825 -12.771734 1987209.6 1987209.6 1987209.6 -0.015173517 -0.010824646 0.01285362 -12.771734 1987209.6 1987209.6 1987209.6 -0.015173517 -0.010824646 0.01285362 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52948 ave 52948 max 52948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52948 Ave neighs/atom = 2647.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1841231e-06 -1.1838281e-06 -1.1838281e-06) to (5.5135128 5.5121395 5.5121395) with tilt (-1.9986877e-15 9.5508893e-15 1.0491215e-14) triclinic box = (-1.1841231e-06 -1.1841231e-06 -1.1838281e-06) to (5.5135128 5.5135128 5.5121395) with tilt (-1.9986877e-15 9.5508893e-15 1.0491215e-14) triclinic box = (-1.1841231e-06 -1.1841231e-06 -1.1841231e-06) to (5.5135128 5.5135128 5.5135128) with tilt (-1.9986877e-15 9.5508893e-15 1.0491215e-14) triclinic box = (-1.1841231e-06 -1.1841231e-06 -1.1841231e-06) to (5.5135128 5.5135128 5.5135128) with tilt (-1.9991857e-15 9.5508893e-15 1.0491215e-14) triclinic box = (-1.1841231e-06 -1.1841231e-06 -1.1841231e-06) to (5.5135128 5.5135128 5.5135128) with tilt (-1.9991857e-15 9.5532687e-15 1.0491215e-14) triclinic box = (-1.1841231e-06 -1.1841231e-06 -1.1841231e-06) to (5.5135128 5.5135128 5.5135128) with tilt (-1.9991857e-15 9.5532687e-15 1.0493829e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18352499 estimated absolute RMS force accuracy = 1.6977071e-05 estimated relative force accuracy = 1.1789923e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020814348 -12.769909 1983511.3 1983511.3 1983511.3 0.010186006 0.01090729 0.01177504 -12.769909 1983511.3 1983511.3 1983511.3 0.010186006 0.01090729 0.01177504 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52900 ave 52900 max 52900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52900 Ave neighs/atom = 2645 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.184418e-06 -1.1841231e-06 -1.1841231e-06) to (5.514886 5.5135128 5.5135128) with tilt (-1.9991857e-15 9.5532687e-15 1.0493829e-14) triclinic box = (-1.184418e-06 -1.184418e-06 -1.1841231e-06) to (5.514886 5.514886 5.5135128) with tilt (-1.9991857e-15 9.5532687e-15 1.0493829e-14) triclinic box = (-1.184418e-06 -1.184418e-06 -1.184418e-06) to (5.514886 5.514886 5.514886) with tilt (-1.9991857e-15 9.5532687e-15 1.0493829e-14) triclinic box = (-1.184418e-06 -1.184418e-06 -1.184418e-06) to (5.514886 5.514886 5.514886) with tilt (-1.9996836e-15 9.5532687e-15 1.0493829e-14) triclinic box = (-1.184418e-06 -1.184418e-06 -1.184418e-06) to (5.514886 5.514886 5.514886) with tilt (-1.9996836e-15 9.5556481e-15 1.0493829e-14) triclinic box = (-1.184418e-06 -1.184418e-06 -1.184418e-06) to (5.514886 5.514886 5.514886) with tilt (-1.9996836e-15 9.5556481e-15 1.0496443e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18352245 estimated absolute RMS force accuracy = 1.6975292e-05 estimated relative force accuracy = 1.1788688e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020836263 -12.768081 1979821.3 1979821.3 1979821.3 0.018631974 0.035232423 0.03472708 -12.768081 1979821.3 1979821.3 1979821.3 0.018631974 0.035232423 0.03472708 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52900 ave 52900 max 52900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52900 Ave neighs/atom = 2645 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1847129e-06 -1.184418e-06 -1.184418e-06) to (5.5162592 5.514886 5.514886) with tilt (-1.9996836e-15 9.5556481e-15 1.0496443e-14) triclinic box = (-1.1847129e-06 -1.1847129e-06 -1.184418e-06) to (5.5162592 5.5162592 5.514886) with tilt (-1.9996836e-15 9.5556481e-15 1.0496443e-14) triclinic box = (-1.1847129e-06 -1.1847129e-06 -1.1847129e-06) to (5.5162592 5.5162592 5.5162592) with tilt (-1.9996836e-15 9.5556481e-15 1.0496443e-14) triclinic box = (-1.1847129e-06 -1.1847129e-06 -1.1847129e-06) to (5.5162592 5.5162592 5.5162592) with tilt (-2.0001815e-15 9.5556481e-15 1.0496443e-14) triclinic box = (-1.1847129e-06 -1.1847129e-06 -1.1847129e-06) to (5.5162592 5.5162592 5.5162592) with tilt (-2.0001815e-15 9.5580275e-15 1.0496443e-14) triclinic box = (-1.1847129e-06 -1.1847129e-06 -1.1847129e-06) to (5.5162592 5.5162592 5.5162592) with tilt (-2.0001815e-15 9.5580275e-15 1.0499056e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1835199 estimated absolute RMS force accuracy = 1.6973515e-05 estimated relative force accuracy = 1.1787454e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020822625 -12.766245 1976139.7 1976139.7 1976139.7 0.0085772898 -0.015139579 -0.056337473 -12.766245 1976139.7 1976139.7 1976139.7 0.0085772898 -0.015139579 -0.056337473 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52732 ave 52732 max 52732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52732 Ave neighs/atom = 2636.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1850078e-06 -1.1847129e-06 -1.1847129e-06) to (5.5176324 5.5162592 5.5162592) with tilt (-2.0001815e-15 9.5580275e-15 1.0499056e-14) triclinic box = (-1.1850078e-06 -1.1850078e-06 -1.1847129e-06) to (5.5176324 5.5176324 5.5162592) with tilt (-2.0001815e-15 9.5580275e-15 1.0499056e-14) triclinic box = (-1.1850078e-06 -1.1850078e-06 -1.1850078e-06) to (5.5176324 5.5176324 5.5176324) with tilt (-2.0001815e-15 9.5580275e-15 1.0499056e-14) triclinic box = (-1.1850078e-06 -1.1850078e-06 -1.1850078e-06) to (5.5176324 5.5176324 5.5176324) with tilt (-2.0006795e-15 9.5580275e-15 1.0499056e-14) triclinic box = (-1.1850078e-06 -1.1850078e-06 -1.1850078e-06) to (5.5176324 5.5176324 5.5176324) with tilt (-2.0006795e-15 9.5604069e-15 1.0499056e-14) triclinic box = (-1.1850078e-06 -1.1850078e-06 -1.1850078e-06) to (5.5176324 5.5176324 5.5176324) with tilt (-2.0006795e-15 9.5604069e-15 1.050167e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351736 estimated absolute RMS force accuracy = 1.6971739e-05 estimated relative force accuracy = 1.1786221e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020865468 -12.764418 1972466.3 1972466.3 1972466.3 -0.024753722 -0.018195693 0.0038538046 -12.764418 1972466.3 1972466.3 1972466.3 -0.024753722 -0.018195693 0.0038538046 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1853028e-06 -1.1850078e-06 -1.1850078e-06) to (5.5190057 5.5176324 5.5176324) with tilt (-2.0006795e-15 9.5604069e-15 1.050167e-14) triclinic box = (-1.1853028e-06 -1.1853028e-06 -1.1850078e-06) to (5.5190057 5.5190057 5.5176324) with tilt (-2.0006795e-15 9.5604069e-15 1.050167e-14) triclinic box = (-1.1853028e-06 -1.1853028e-06 -1.1853028e-06) to (5.5190057 5.5190057 5.5190057) with tilt (-2.0006795e-15 9.5604069e-15 1.050167e-14) triclinic box = (-1.1853028e-06 -1.1853028e-06 -1.1853028e-06) to (5.5190057 5.5190057 5.5190057) with tilt (-2.0011774e-15 9.5604069e-15 1.050167e-14) triclinic box = (-1.1853028e-06 -1.1853028e-06 -1.1853028e-06) to (5.5190057 5.5190057 5.5190057) with tilt (-2.0011774e-15 9.5627863e-15 1.050167e-14) triclinic box = (-1.1853028e-06 -1.1853028e-06 -1.1853028e-06) to (5.5190057 5.5190057 5.5190057) with tilt (-2.0011774e-15 9.5627863e-15 1.0504284e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351482 estimated absolute RMS force accuracy = 1.6969965e-05 estimated relative force accuracy = 1.1784989e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020862507 -12.762584 1968798.8 1968798.8 1968798.9 0.019123096 0.0050292746 -0.01563707 -12.762584 1968798.8 1968798.8 1968798.9 0.019123096 0.0050292746 -0.01563707 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1855977e-06 -1.1853028e-06 -1.1853028e-06) to (5.5203789 5.5190057 5.5190057) with tilt (-2.0011774e-15 9.5627863e-15 1.0504284e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1853028e-06) to (5.5203789 5.5203789 5.5190057) with tilt (-2.0011774e-15 9.5627863e-15 1.0504284e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0011774e-15 9.5627863e-15 1.0504284e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5627863e-15 1.0504284e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0504284e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351228 estimated absolute RMS force accuracy = 1.6968193e-05 estimated relative force accuracy = 1.1783758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 597 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0.0020874107 -12.760746 1965139.2 1965139.2 1965139.3 0.012722884 0.023329174 0.0036973878 -12.760746 1965139.2 1965139.2 1965139.3 0.012722884 0.023329174 0.0036973878 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1965139.2425576506648 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351228 estimated absolute RMS force accuracy = 1.6968193e-05 estimated relative force accuracy = 1.1783758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 597 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 597 0 -12.760746 1965139.2 1965139.2 1965139.3 0.012722794 0.023329086 0.0036972991 -12.760746 1965139.2 1965139.2 1965139.3 0.012722794 0.023329086 0.0036972991 598 0 -12.760746 1965139.2 1965139.2 1965139.3 0.012722793 0.023329086 0.0036972985 -12.760746 1965139.2 1965139.2 1965139.3 0.012722793 0.023329086 0.0036972985 Loop time of 0.0362892 on 1 procs for 1 steps with 20 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.7607459310828 -12.7607459310828 -12.7607459310828 Force two-norm initial, final = 357.3967 357.3967 Force max component initial, final = 206.34308 206.34308 Final line search alpha, max atom move = 1.8487158e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031787 | 0.031787 | 0.031787 | 0.0 | 87.59 Bond | 6.303e-06 | 6.303e-06 | 6.303e-06 | 0.0 | 0.02 Kspace | 9.579e-05 | 9.579e-05 | 9.579e-05 | 0.0 | 0.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001879 | 0.001879 | 0.001879 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.628e-06 | 3.628e-06 | 3.628e-06 | 0.0 | 0.01 Other | | 0.002517 | | | 6.94 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351228 estimated absolute RMS force accuracy = 1.6968193e-05 estimated relative force accuracy = 1.1783758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 598 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 598 0.0020874107 -12.760746 1965139.2 1965139.2 1965139.3 0.012722801 0.023329093 0.0036972994 -12.760746 1965139.2 1965139.2 1965139.3 0.012722801 0.023329093 0.0036972994 600 0.001904177 -12.760745 1965139.3 1965139.3 1965139.3 -0.021610822 -0.027573064 -0.041824492 -12.760745 1965139.3 1965139.3 1965139.3 -0.021610822 -0.027573064 -0.041824492 Loop time of 0.00671356 on 1 procs for 2 steps with 20 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.7607459310828 -12.7607449268271 -12.7607451121533 Force two-norm initial, final = 0.010461728 0.0094216317 Force max component initial, final = 0.0020874107 0.001904177 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0062709 | 0.0062709 | 0.0062709 | 0.0 | 93.41 Bond | 1.072e-06 | 1.072e-06 | 1.072e-06 | 0.0 | 0.02 Kspace | 1.9066e-05 | 1.9066e-05 | 1.9066e-05 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037247 | 0.00037247 | 0.00037247 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.006e-05 | | | 0.75 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 25 =========================== Changing box ... triclinic box = (-1.1796697e-06 -1.1855977e-06 -1.1855977e-06) to (5.492777 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1796697e-06 -1.1796697e-06 -1.1855977e-06) to (5.492777 5.492777 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1796697e-06 -1.1796697e-06 -1.1796697e-06) to (5.492777 5.492777 5.492777) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1796697e-06 -1.1796697e-06 -1.1796697e-06) to (5.492777 5.492777 5.492777) with tilt (-1.9916669e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1796697e-06 -1.1796697e-06 -1.1796697e-06) to (5.492777 5.492777 5.492777) with tilt (-1.9916669e-15 9.5173398e-15 1.0506897e-14) triclinic box = (-1.1796697e-06 -1.1796697e-06 -1.1796697e-06) to (5.492777 5.492777 5.492777) with tilt (-1.9916669e-15 9.5173398e-15 1.0454363e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356348 estimated absolute RMS force accuracy = 1.7004126e-05 estimated relative force accuracy = 1.1808712e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.49 | 20.49 | 20.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018492329 -12.797362 2040143.8 2040143.8 2040143.8 0.045633256 -0.012232401 0.0031048849 -12.797362 2040143.8 2040143.8 2040143.8 0.045633256 -0.012232401 0.0031048849 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53488 ave 53488 max 53488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53488 Ave neighs/atom = 2674.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1799661e-06 -1.1796697e-06 -1.1796697e-06) to (5.4941571 5.492777 5.492777) with tilt (-1.9916669e-15 9.5173398e-15 1.0454363e-14) triclinic box = (-1.1799661e-06 -1.1799661e-06 -1.1796697e-06) to (5.4941571 5.4941571 5.492777) with tilt (-1.9916669e-15 9.5173398e-15 1.0454363e-14) triclinic box = (-1.1799661e-06 -1.1799661e-06 -1.1799661e-06) to (5.4941571 5.4941571 5.4941571) with tilt (-1.9916669e-15 9.5173398e-15 1.0454363e-14) triclinic box = (-1.1799661e-06 -1.1799661e-06 -1.1799661e-06) to (5.4941571 5.4941571 5.4941571) with tilt (-1.9921674e-15 9.5173398e-15 1.0454363e-14) triclinic box = (-1.1799661e-06 -1.1799661e-06 -1.1799661e-06) to (5.4941571 5.4941571 5.4941571) with tilt (-1.9921674e-15 9.5197311e-15 1.0454363e-14) triclinic box = (-1.1799661e-06 -1.1799661e-06 -1.1799661e-06) to (5.4941571 5.4941571 5.4941571) with tilt (-1.9921674e-15 9.5197311e-15 1.045699e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356092 estimated absolute RMS force accuracy = 1.7002314e-05 estimated relative force accuracy = 1.1807454e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.49 | 20.49 | 20.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018543085 -12.795548 2036319.4 2036319.4 2036319.4 -0.028736631 -0.020359313 -0.0083659456 -12.795548 2036319.4 2036319.4 2036319.4 -0.028736631 -0.020359313 -0.0083659456 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53440 ave 53440 max 53440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53440 Ave neighs/atom = 2672 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1802625e-06 -1.1799661e-06 -1.1799661e-06) to (5.4955372 5.4941571 5.4941571) with tilt (-1.9921674e-15 9.5197311e-15 1.045699e-14) triclinic box = (-1.1802625e-06 -1.1802625e-06 -1.1799661e-06) to (5.4955372 5.4955372 5.4941571) with tilt (-1.9921674e-15 9.5197311e-15 1.045699e-14) triclinic box = (-1.1802625e-06 -1.1802625e-06 -1.1802625e-06) to (5.4955372 5.4955372 5.4955372) with tilt (-1.9921674e-15 9.5197311e-15 1.045699e-14) triclinic box = (-1.1802625e-06 -1.1802625e-06 -1.1802625e-06) to (5.4955372 5.4955372 5.4955372) with tilt (-1.9926678e-15 9.5197311e-15 1.045699e-14) triclinic box = (-1.1802625e-06 -1.1802625e-06 -1.1802625e-06) to (5.4955372 5.4955372 5.4955372) with tilt (-1.9926678e-15 9.5221224e-15 1.045699e-14) triclinic box = (-1.1802625e-06 -1.1802625e-06 -1.1802625e-06) to (5.4955372 5.4955372 5.4955372) with tilt (-1.9926678e-15 9.5221224e-15 1.0459616e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18355835 estimated absolute RMS force accuracy = 1.7000503e-05 estimated relative force accuracy = 1.1806196e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.49 | 20.49 | 20.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018534861 -12.793735 2032502.4 2032502.4 2032502.4 -0.0053414314 0.015352618 0.0082591046 -12.793735 2032502.4 2032502.4 2032502.4 -0.0053414314 0.015352618 0.0082591046 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53440 ave 53440 max 53440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53440 Ave neighs/atom = 2672 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1805589e-06 -1.1802625e-06 -1.1802625e-06) to (5.4969173 5.4955372 5.4955372) with tilt (-1.9926678e-15 9.5221224e-15 1.0459616e-14) triclinic box = (-1.1805589e-06 -1.1805589e-06 -1.1802625e-06) to (5.4969173 5.4969173 5.4955372) with tilt (-1.9926678e-15 9.5221224e-15 1.0459616e-14) triclinic box = (-1.1805589e-06 -1.1805589e-06 -1.1805589e-06) to (5.4969173 5.4969173 5.4969173) with tilt (-1.9926678e-15 9.5221224e-15 1.0459616e-14) triclinic box = (-1.1805589e-06 -1.1805589e-06 -1.1805589e-06) to (5.4969173 5.4969173 5.4969173) with tilt (-1.9931682e-15 9.5221224e-15 1.0459616e-14) triclinic box = (-1.1805589e-06 -1.1805589e-06 -1.1805589e-06) to (5.4969173 5.4969173 5.4969173) with tilt (-1.9931682e-15 9.5245137e-15 1.0459616e-14) triclinic box = (-1.1805589e-06 -1.1805589e-06 -1.1805589e-06) to (5.4969173 5.4969173 5.4969173) with tilt (-1.9931682e-15 9.5245137e-15 1.0462243e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18355579 estimated absolute RMS force accuracy = 1.6998695e-05 estimated relative force accuracy = 1.180494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.49 | 20.49 | 20.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018586012 -12.791907 2028695.7 2028695.7 2028695.7 0.045090753 0.00024962549 0.044823607 -12.791907 2028695.7 2028695.7 2028695.7 0.045090753 0.00024962549 0.044823607 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53440 ave 53440 max 53440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53440 Ave neighs/atom = 2672 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1808553e-06 -1.1805589e-06 -1.1805589e-06) to (5.4982974 5.4969173 5.4969173) with tilt (-1.9931682e-15 9.5245137e-15 1.0462243e-14) triclinic box = (-1.1808553e-06 -1.1808553e-06 -1.1805589e-06) to (5.4982974 5.4982974 5.4969173) with tilt (-1.9931682e-15 9.5245137e-15 1.0462243e-14) triclinic box = (-1.1808553e-06 -1.1808553e-06 -1.1808553e-06) to (5.4982974 5.4982974 5.4982974) with tilt (-1.9931682e-15 9.5245137e-15 1.0462243e-14) triclinic box = (-1.1808553e-06 -1.1808553e-06 -1.1808553e-06) to (5.4982974 5.4982974 5.4982974) with tilt (-1.9936686e-15 9.5245137e-15 1.0462243e-14) triclinic box = (-1.1808553e-06 -1.1808553e-06 -1.1808553e-06) to (5.4982974 5.4982974 5.4982974) with tilt (-1.9936686e-15 9.526905e-15 1.0462243e-14) triclinic box = (-1.1808553e-06 -1.1808553e-06 -1.1808553e-06) to (5.4982974 5.4982974 5.4982974) with tilt (-1.9936686e-15 9.526905e-15 1.046487e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18355322 estimated absolute RMS force accuracy = 1.6996888e-05 estimated relative force accuracy = 1.1803685e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.49 | 20.49 | 20.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018603065 -12.790079 2024896.6 2024896.6 2024896.6 0.0076519327 -0.012325414 0.0076286342 -12.790079 2024896.6 2024896.6 2024896.6 0.0076519327 -0.012325414 0.0076286342 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53248 ave 53248 max 53248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53248 Ave neighs/atom = 2662.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1811517e-06 -1.1808553e-06 -1.1808553e-06) to (5.4996775 5.4982974 5.4982974) with tilt (-1.9936686e-15 9.526905e-15 1.046487e-14) triclinic box = (-1.1811517e-06 -1.1811517e-06 -1.1808553e-06) to (5.4996775 5.4996775 5.4982974) with tilt (-1.9936686e-15 9.526905e-15 1.046487e-14) triclinic box = (-1.1811517e-06 -1.1811517e-06 -1.1811517e-06) to (5.4996775 5.4996775 5.4996775) with tilt (-1.9936686e-15 9.526905e-15 1.046487e-14) triclinic box = (-1.1811517e-06 -1.1811517e-06 -1.1811517e-06) to (5.4996775 5.4996775 5.4996775) with tilt (-1.994169e-15 9.526905e-15 1.046487e-14) triclinic box = (-1.1811517e-06 -1.1811517e-06 -1.1811517e-06) to (5.4996775 5.4996775 5.4996775) with tilt (-1.994169e-15 9.5292963e-15 1.046487e-14) triclinic box = (-1.1811517e-06 -1.1811517e-06 -1.1811517e-06) to (5.4996775 5.4996775 5.4996775) with tilt (-1.994169e-15 9.5292963e-15 1.0467496e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18355066 estimated absolute RMS force accuracy = 1.6995082e-05 estimated relative force accuracy = 1.1802431e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.49 | 20.49 | 20.49 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018624442 -12.788276 2021100.9 2021101 2021100.9 0.0053880475 -0.017610707 -0.01581 -12.788276 2021100.9 2021101 2021100.9 0.0053880475 -0.017610707 -0.01581 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15074 ave 15074 max 15074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53248 ave 53248 max 53248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53248 Ave neighs/atom = 2662.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1814481e-06 -1.1811517e-06 -1.1811517e-06) to (5.5010576 5.4996775 5.4996775) with tilt (-1.994169e-15 9.5292963e-15 1.0467496e-14) triclinic box = (-1.1814481e-06 -1.1814481e-06 -1.1811517e-06) to (5.5010576 5.5010576 5.4996775) with tilt (-1.994169e-15 9.5292963e-15 1.0467496e-14) triclinic box = (-1.1814481e-06 -1.1814481e-06 -1.1814481e-06) to (5.5010576 5.5010576 5.5010576) with tilt (-1.994169e-15 9.5292963e-15 1.0467496e-14) triclinic box = (-1.1814481e-06 -1.1814481e-06 -1.1814481e-06) to (5.5010576 5.5010576 5.5010576) with tilt (-1.9946695e-15 9.5292963e-15 1.0467496e-14) triclinic box = (-1.1814481e-06 -1.1814481e-06 -1.1814481e-06) to (5.5010576 5.5010576 5.5010576) with tilt (-1.9946695e-15 9.5316876e-15 1.0467496e-14) triclinic box = (-1.1814481e-06 -1.1814481e-06 -1.1814481e-06) to (5.5010576 5.5010576 5.5010576) with tilt (-1.9946695e-15 9.5316876e-15 1.0470123e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1835481 estimated absolute RMS force accuracy = 1.6993278e-05 estimated relative force accuracy = 1.1801179e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018745951 -12.786436 2017318.4 2017318.3 2017318.3 -0.036448051 -0.0044927145 -0.023188881 -12.786436 2017318.4 2017318.3 2017318.3 -0.036448051 -0.0044927145 -0.023188881 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1817445e-06 -1.1814481e-06 -1.1814481e-06) to (5.5024377 5.5010576 5.5010576) with tilt (-1.9946695e-15 9.5316876e-15 1.0470123e-14) triclinic box = (-1.1817445e-06 -1.1817445e-06 -1.1814481e-06) to (5.5024377 5.5024377 5.5010576) with tilt (-1.9946695e-15 9.5316876e-15 1.0470123e-14) triclinic box = (-1.1817445e-06 -1.1817445e-06 -1.1817445e-06) to (5.5024377 5.5024377 5.5024377) with tilt (-1.9946695e-15 9.5316876e-15 1.0470123e-14) triclinic box = (-1.1817445e-06 -1.1817445e-06 -1.1817445e-06) to (5.5024377 5.5024377 5.5024377) with tilt (-1.9951699e-15 9.5316876e-15 1.0470123e-14) triclinic box = (-1.1817445e-06 -1.1817445e-06 -1.1817445e-06) to (5.5024377 5.5024377 5.5024377) with tilt (-1.9951699e-15 9.5340789e-15 1.0470123e-14) triclinic box = (-1.1817445e-06 -1.1817445e-06 -1.1817445e-06) to (5.5024377 5.5024377 5.5024377) with tilt (-1.9951699e-15 9.5340789e-15 1.047275e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18354553 estimated absolute RMS force accuracy = 1.6991476e-05 estimated relative force accuracy = 1.1799927e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018770107 -12.7846 2013542.3 2013542.4 2013542.4 -0.011466921 -0.0055921603 0.019699474 -12.7846 2013542.3 2013542.4 2013542.4 -0.011466921 -0.0055921603 0.019699474 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1820409e-06 -1.1817445e-06 -1.1817445e-06) to (5.5038178 5.5024377 5.5024377) with tilt (-1.9951699e-15 9.5340789e-15 1.047275e-14) triclinic box = (-1.1820409e-06 -1.1820409e-06 -1.1817445e-06) to (5.5038178 5.5038178 5.5024377) with tilt (-1.9951699e-15 9.5340789e-15 1.047275e-14) triclinic box = (-1.1820409e-06 -1.1820409e-06 -1.1820409e-06) to (5.5038178 5.5038178 5.5038178) with tilt (-1.9951699e-15 9.5340789e-15 1.047275e-14) triclinic box = (-1.1820409e-06 -1.1820409e-06 -1.1820409e-06) to (5.5038178 5.5038178 5.5038178) with tilt (-1.9956703e-15 9.5340789e-15 1.047275e-14) triclinic box = (-1.1820409e-06 -1.1820409e-06 -1.1820409e-06) to (5.5038178 5.5038178 5.5038178) with tilt (-1.9956703e-15 9.5364702e-15 1.047275e-14) triclinic box = (-1.1820409e-06 -1.1820409e-06 -1.1820409e-06) to (5.5038178 5.5038178 5.5038178) with tilt (-1.9956703e-15 9.5364702e-15 1.0475377e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18354297 estimated absolute RMS force accuracy = 1.6989675e-05 estimated relative force accuracy = 1.1798676e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.00188137 -12.782799 2009770.5 2009770.4 2009770.5 -0.0017874568 -0.0015634736 0.002939367 -12.782799 2009770.5 2009770.4 2009770.5 -0.0017874568 -0.0015634736 0.002939367 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1823373e-06 -1.1820409e-06 -1.1820409e-06) to (5.5051979 5.5038178 5.5038178) with tilt (-1.9956703e-15 9.5364702e-15 1.0475377e-14) triclinic box = (-1.1823373e-06 -1.1823373e-06 -1.1820409e-06) to (5.5051979 5.5051979 5.5038178) with tilt (-1.9956703e-15 9.5364702e-15 1.0475377e-14) triclinic box = (-1.1823373e-06 -1.1823373e-06 -1.1823373e-06) to (5.5051979 5.5051979 5.5051979) with tilt (-1.9956703e-15 9.5364702e-15 1.0475377e-14) triclinic box = (-1.1823373e-06 -1.1823373e-06 -1.1823373e-06) to (5.5051979 5.5051979 5.5051979) with tilt (-1.9961707e-15 9.5364702e-15 1.0475377e-14) triclinic box = (-1.1823373e-06 -1.1823373e-06 -1.1823373e-06) to (5.5051979 5.5051979 5.5051979) with tilt (-1.9961707e-15 9.5388615e-15 1.0475377e-14) triclinic box = (-1.1823373e-06 -1.1823373e-06 -1.1823373e-06) to (5.5051979 5.5051979 5.5051979) with tilt (-1.9961707e-15 9.5388615e-15 1.0478003e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18354041 estimated absolute RMS force accuracy = 1.6987876e-05 estimated relative force accuracy = 1.1797427e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018821289 -12.780964 2006008.2 2006008.2 2006008.2 0.0017823217 0.00093620989 0.024386889 -12.780964 2006008.2 2006008.2 2006008.2 0.0017823217 0.00093620989 0.024386889 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1826337e-06 -1.1823373e-06 -1.1823373e-06) to (5.506578 5.5051979 5.5051979) with tilt (-1.9961707e-15 9.5388615e-15 1.0478003e-14) triclinic box = (-1.1826337e-06 -1.1826337e-06 -1.1823373e-06) to (5.506578 5.506578 5.5051979) with tilt (-1.9961707e-15 9.5388615e-15 1.0478003e-14) triclinic box = (-1.1826337e-06 -1.1826337e-06 -1.1826337e-06) to (5.506578 5.506578 5.506578) with tilt (-1.9961707e-15 9.5388615e-15 1.0478003e-14) triclinic box = (-1.1826337e-06 -1.1826337e-06 -1.1826337e-06) to (5.506578 5.506578 5.506578) with tilt (-1.9966711e-15 9.5388615e-15 1.0478003e-14) triclinic box = (-1.1826337e-06 -1.1826337e-06 -1.1826337e-06) to (5.506578 5.506578 5.506578) with tilt (-1.9966711e-15 9.5412527e-15 1.0478003e-14) triclinic box = (-1.1826337e-06 -1.1826337e-06 -1.1826337e-06) to (5.506578 5.506578 5.506578) with tilt (-1.9966711e-15 9.5412527e-15 1.048063e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18353785 estimated absolute RMS force accuracy = 1.6986079e-05 estimated relative force accuracy = 1.1796179e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018839174 -12.779109 2002260.1 2002260.1 2002260.1 0.0042854768 -0.005637692 -0.022288034 -12.779109 2002260.1 2002260.1 2002260.1 0.0042854768 -0.005637692 -0.022288034 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53140 ave 53140 max 53140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53140 Ave neighs/atom = 2657 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1829301e-06 -1.1826337e-06 -1.1826337e-06) to (5.5079581 5.506578 5.506578) with tilt (-1.9966711e-15 9.5412527e-15 1.048063e-14) triclinic box = (-1.1829301e-06 -1.1829301e-06 -1.1826337e-06) to (5.5079581 5.5079581 5.506578) with tilt (-1.9966711e-15 9.5412527e-15 1.048063e-14) triclinic box = (-1.1829301e-06 -1.1829301e-06 -1.1829301e-06) to (5.5079581 5.5079581 5.5079581) with tilt (-1.9966711e-15 9.5412527e-15 1.048063e-14) triclinic box = (-1.1829301e-06 -1.1829301e-06 -1.1829301e-06) to (5.5079581 5.5079581 5.5079581) with tilt (-1.9971716e-15 9.5412527e-15 1.048063e-14) triclinic box = (-1.1829301e-06 -1.1829301e-06 -1.1829301e-06) to (5.5079581 5.5079581 5.5079581) with tilt (-1.9971716e-15 9.543644e-15 1.048063e-14) triclinic box = (-1.1829301e-06 -1.1829301e-06 -1.1829301e-06) to (5.5079581 5.5079581 5.5079581) with tilt (-1.9971716e-15 9.543644e-15 1.0483257e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18353529 estimated absolute RMS force accuracy = 1.6984283e-05 estimated relative force accuracy = 1.1794932e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018895818 -12.777303 1998510.8 1998510.9 1998510.8 0.0078529202 0.0062639939 0.0086723394 -12.777303 1998510.8 1998510.9 1998510.8 0.0078529202 0.0062639939 0.0086723394 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52948 ave 52948 max 52948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52948 Ave neighs/atom = 2647.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1832265e-06 -1.1829301e-06 -1.1829301e-06) to (5.5093381 5.5079581 5.5079581) with tilt (-1.9971716e-15 9.543644e-15 1.0483257e-14) triclinic box = (-1.1832265e-06 -1.1832265e-06 -1.1829301e-06) to (5.5093381 5.5093381 5.5079581) with tilt (-1.9971716e-15 9.543644e-15 1.0483257e-14) triclinic box = (-1.1832265e-06 -1.1832265e-06 -1.1832265e-06) to (5.5093381 5.5093381 5.5093381) with tilt (-1.9971716e-15 9.543644e-15 1.0483257e-14) triclinic box = (-1.1832265e-06 -1.1832265e-06 -1.1832265e-06) to (5.5093381 5.5093381 5.5093381) with tilt (-1.997672e-15 9.543644e-15 1.0483257e-14) triclinic box = (-1.1832265e-06 -1.1832265e-06 -1.1832265e-06) to (5.5093381 5.5093381 5.5093381) with tilt (-1.997672e-15 9.5460353e-15 1.0483257e-14) triclinic box = (-1.1832265e-06 -1.1832265e-06 -1.1832265e-06) to (5.5093381 5.5093381 5.5093381) with tilt (-1.997672e-15 9.5460353e-15 1.0485884e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18353273 estimated absolute RMS force accuracy = 1.6982489e-05 estimated relative force accuracy = 1.1793686e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018924697 -12.775465 1994772.4 1994772.3 1994772.4 -0.0084770988 0.03106796 0.03733997 -12.775465 1994772.4 1994772.3 1994772.4 -0.0084770988 0.03106796 0.03733997 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52948 ave 52948 max 52948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52948 Ave neighs/atom = 2647.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1835229e-06 -1.1832265e-06 -1.1832265e-06) to (5.5107182 5.5093381 5.5093381) with tilt (-1.997672e-15 9.5460353e-15 1.0485884e-14) triclinic box = (-1.1835229e-06 -1.1835229e-06 -1.1832265e-06) to (5.5107182 5.5107182 5.5093381) with tilt (-1.997672e-15 9.5460353e-15 1.0485884e-14) triclinic box = (-1.1835229e-06 -1.1835229e-06 -1.1835229e-06) to (5.5107182 5.5107182 5.5107182) with tilt (-1.997672e-15 9.5460353e-15 1.0485884e-14) triclinic box = (-1.1835229e-06 -1.1835229e-06 -1.1835229e-06) to (5.5107182 5.5107182 5.5107182) with tilt (-1.9981724e-15 9.5460353e-15 1.0485884e-14) triclinic box = (-1.1835229e-06 -1.1835229e-06 -1.1835229e-06) to (5.5107182 5.5107182 5.5107182) with tilt (-1.9981724e-15 9.5484266e-15 1.0485884e-14) triclinic box = (-1.1835229e-06 -1.1835229e-06 -1.1835229e-06) to (5.5107182 5.5107182 5.5107182) with tilt (-1.9981724e-15 9.5484266e-15 1.048851e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18353017 estimated absolute RMS force accuracy = 1.6980696e-05 estimated relative force accuracy = 1.1792441e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018886183 -12.773622 1991041.7 1991041.7 1991041.6 -0.06326881 -0.033348184 -0.056670534 -12.773622 1991041.7 1991041.7 1991041.6 -0.06326881 -0.033348184 -0.056670534 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52948 ave 52948 max 52948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52948 Ave neighs/atom = 2647.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1838193e-06 -1.1835229e-06 -1.1835229e-06) to (5.5120983 5.5107182 5.5107182) with tilt (-1.9981724e-15 9.5484266e-15 1.048851e-14) triclinic box = (-1.1838193e-06 -1.1838193e-06 -1.1835229e-06) to (5.5120983 5.5120983 5.5107182) with tilt (-1.9981724e-15 9.5484266e-15 1.048851e-14) triclinic box = (-1.1838193e-06 -1.1838193e-06 -1.1838193e-06) to (5.5120983 5.5120983 5.5120983) with tilt (-1.9981724e-15 9.5484266e-15 1.048851e-14) triclinic box = (-1.1838193e-06 -1.1838193e-06 -1.1838193e-06) to (5.5120983 5.5120983 5.5120983) with tilt (-1.9986728e-15 9.5484266e-15 1.048851e-14) triclinic box = (-1.1838193e-06 -1.1838193e-06 -1.1838193e-06) to (5.5120983 5.5120983 5.5120983) with tilt (-1.9986728e-15 9.5508179e-15 1.048851e-14) triclinic box = (-1.1838193e-06 -1.1838193e-06 -1.1838193e-06) to (5.5120983 5.5120983 5.5120983) with tilt (-1.9986728e-15 9.5508179e-15 1.0491137e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18352761 estimated absolute RMS force accuracy = 1.6978905e-05 estimated relative force accuracy = 1.1791197e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018955721 -12.771789 1987320.6 1987320.5 1987320.5 0.0023682463 0.08389178 0.041606281 -12.771789 1987320.6 1987320.5 1987320.5 0.0023682463 0.08389178 0.041606281 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52948 ave 52948 max 52948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52948 Ave neighs/atom = 2647.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1841157e-06 -1.1838193e-06 -1.1838193e-06) to (5.5134784 5.5120983 5.5120983) with tilt (-1.9986728e-15 9.5508179e-15 1.0491137e-14) triclinic box = (-1.1841157e-06 -1.1841157e-06 -1.1838193e-06) to (5.5134784 5.5134784 5.5120983) with tilt (-1.9986728e-15 9.5508179e-15 1.0491137e-14) triclinic box = (-1.1841157e-06 -1.1841157e-06 -1.1841157e-06) to (5.5134784 5.5134784 5.5134784) with tilt (-1.9986728e-15 9.5508179e-15 1.0491137e-14) triclinic box = (-1.1841157e-06 -1.1841157e-06 -1.1841157e-06) to (5.5134784 5.5134784 5.5134784) with tilt (-1.9991732e-15 9.5508179e-15 1.0491137e-14) triclinic box = (-1.1841157e-06 -1.1841157e-06 -1.1841157e-06) to (5.5134784 5.5134784 5.5134784) with tilt (-1.9991732e-15 9.5532092e-15 1.0491137e-14) triclinic box = (-1.1841157e-06 -1.1841157e-06 -1.1841157e-06) to (5.5134784 5.5134784 5.5134784) with tilt (-1.9991732e-15 9.5532092e-15 1.0493764e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18352506 estimated absolute RMS force accuracy = 1.6977116e-05 estimated relative force accuracy = 1.1789954e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018973006 -12.769954 1983603.8 1983603.9 1983603.8 0.01680958 0.024586058 0.034676988 -12.769954 1983603.8 1983603.9 1983603.8 0.01680958 0.024586058 0.034676988 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52900 ave 52900 max 52900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52900 Ave neighs/atom = 2645 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1844121e-06 -1.1841157e-06 -1.1841157e-06) to (5.5148585 5.5134784 5.5134784) with tilt (-1.9991732e-15 9.5532092e-15 1.0493764e-14) triclinic box = (-1.1844121e-06 -1.1844121e-06 -1.1841157e-06) to (5.5148585 5.5148585 5.5134784) with tilt (-1.9991732e-15 9.5532092e-15 1.0493764e-14) triclinic box = (-1.1844121e-06 -1.1844121e-06 -1.1844121e-06) to (5.5148585 5.5148585 5.5148585) with tilt (-1.9991732e-15 9.5532092e-15 1.0493764e-14) triclinic box = (-1.1844121e-06 -1.1844121e-06 -1.1844121e-06) to (5.5148585 5.5148585 5.5148585) with tilt (-1.9996736e-15 9.5532092e-15 1.0493764e-14) triclinic box = (-1.1844121e-06 -1.1844121e-06 -1.1844121e-06) to (5.5148585 5.5148585 5.5148585) with tilt (-1.9996736e-15 9.5556005e-15 1.0493764e-14) triclinic box = (-1.1844121e-06 -1.1844121e-06 -1.1844121e-06) to (5.5148585 5.5148585 5.5148585) with tilt (-1.9996736e-15 9.5556005e-15 1.049639e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1835225 estimated absolute RMS force accuracy = 1.6975328e-05 estimated relative force accuracy = 1.1788713e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019000278 -12.768117 1979895.1 1979895.1 1979895 0.019719212 -0.01783862 -0.029191782 -12.768117 1979895.1 1979895.1 1979895 0.019719212 -0.01783862 -0.029191782 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52900 ave 52900 max 52900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52900 Ave neighs/atom = 2645 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1847085e-06 -1.1844121e-06 -1.1844121e-06) to (5.5162386 5.5148585 5.5148585) with tilt (-1.9996736e-15 9.5556005e-15 1.049639e-14) triclinic box = (-1.1847085e-06 -1.1847085e-06 -1.1844121e-06) to (5.5162386 5.5162386 5.5148585) with tilt (-1.9996736e-15 9.5556005e-15 1.049639e-14) triclinic box = (-1.1847085e-06 -1.1847085e-06 -1.1847085e-06) to (5.5162386 5.5162386 5.5162386) with tilt (-1.9996736e-15 9.5556005e-15 1.049639e-14) triclinic box = (-1.1847085e-06 -1.1847085e-06 -1.1847085e-06) to (5.5162386 5.5162386 5.5162386) with tilt (-2.0001741e-15 9.5556005e-15 1.049639e-14) triclinic box = (-1.1847085e-06 -1.1847085e-06 -1.1847085e-06) to (5.5162386 5.5162386 5.5162386) with tilt (-2.0001741e-15 9.5579918e-15 1.049639e-14) triclinic box = (-1.1847085e-06 -1.1847085e-06 -1.1847085e-06) to (5.5162386 5.5162386 5.5162386) with tilt (-2.0001741e-15 9.5579918e-15 1.0499017e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351994 estimated absolute RMS force accuracy = 1.6973542e-05 estimated relative force accuracy = 1.1787472e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0018976259 -12.766272 1976194.9 1976194.9 1976194.9 0.051908862 0.024454967 0.048435147 -12.766272 1976194.9 1976194.9 1976194.9 0.051908862 0.024454967 0.048435147 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52804 ave 52804 max 52804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52804 Ave neighs/atom = 2640.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1850049e-06 -1.1847085e-06 -1.1847085e-06) to (5.5176187 5.5162386 5.5162386) with tilt (-2.0001741e-15 9.5579918e-15 1.0499017e-14) triclinic box = (-1.1850049e-06 -1.1850049e-06 -1.1847085e-06) to (5.5176187 5.5176187 5.5162386) with tilt (-2.0001741e-15 9.5579918e-15 1.0499017e-14) triclinic box = (-1.1850049e-06 -1.1850049e-06 -1.1850049e-06) to (5.5176187 5.5176187 5.5176187) with tilt (-2.0001741e-15 9.5579918e-15 1.0499017e-14) triclinic box = (-1.1850049e-06 -1.1850049e-06 -1.1850049e-06) to (5.5176187 5.5176187 5.5176187) with tilt (-2.0006745e-15 9.5579918e-15 1.0499017e-14) triclinic box = (-1.1850049e-06 -1.1850049e-06 -1.1850049e-06) to (5.5176187 5.5176187 5.5176187) with tilt (-2.0006745e-15 9.5603831e-15 1.0499017e-14) triclinic box = (-1.1850049e-06 -1.1850049e-06 -1.1850049e-06) to (5.5176187 5.5176187 5.5176187) with tilt (-2.0006745e-15 9.5603831e-15 1.0501644e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351739 estimated absolute RMS force accuracy = 1.6971757e-05 estimated relative force accuracy = 1.1786233e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019018071 -12.764437 1972503 1972503 1972503 -0.0020168276 -0.022452452 0.0033053727 -12.764437 1972503 1972503 1972503 -0.0020168276 -0.022452452 0.0033053727 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1853013e-06 -1.1850049e-06 -1.1850049e-06) to (5.5189988 5.5176187 5.5176187) with tilt (-2.0006745e-15 9.5603831e-15 1.0501644e-14) triclinic box = (-1.1853013e-06 -1.1853013e-06 -1.1850049e-06) to (5.5189988 5.5189988 5.5176187) with tilt (-2.0006745e-15 9.5603831e-15 1.0501644e-14) triclinic box = (-1.1853013e-06 -1.1853013e-06 -1.1853013e-06) to (5.5189988 5.5189988 5.5189988) with tilt (-2.0006745e-15 9.5603831e-15 1.0501644e-14) triclinic box = (-1.1853013e-06 -1.1853013e-06 -1.1853013e-06) to (5.5189988 5.5189988 5.5189988) with tilt (-2.0011749e-15 9.5603831e-15 1.0501644e-14) triclinic box = (-1.1853013e-06 -1.1853013e-06 -1.1853013e-06) to (5.5189988 5.5189988 5.5189988) with tilt (-2.0011749e-15 9.5627744e-15 1.0501644e-14) triclinic box = (-1.1853013e-06 -1.1853013e-06 -1.1853013e-06) to (5.5189988 5.5189988 5.5189988) with tilt (-2.0011749e-15 9.5627744e-15 1.0504271e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351483 estimated absolute RMS force accuracy = 1.6969974e-05 estimated relative force accuracy = 1.1784995e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019022289 -12.762593 1968817.2 1968817.2 1968817.2 -0.00920054 -0.0081072621 -0.0078148809 -12.762593 1968817.2 1968817.2 1968817.2 -0.00920054 -0.0081072621 -0.0078148809 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1855977e-06 -1.1853013e-06 -1.1853013e-06) to (5.5203789 5.5189988 5.5189988) with tilt (-2.0011749e-15 9.5627744e-15 1.0504271e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1853013e-06) to (5.5203789 5.5203789 5.5189988) with tilt (-2.0011749e-15 9.5627744e-15 1.0504271e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0011749e-15 9.5627744e-15 1.0504271e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5627744e-15 1.0504271e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0504271e-14) triclinic box = (-1.1855977e-06 -1.1855977e-06 -1.1855977e-06) to (5.5203789 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351228 estimated absolute RMS force accuracy = 1.6968193e-05 estimated relative force accuracy = 1.1783758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.001904177 -12.760745 1965139.3 1965139.3 1965139.3 -0.021610912 -0.027572973 -0.041824583 -12.760745 1965139.3 1965139.3 1965139.3 -0.021610912 -0.027572973 -0.041824583 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1858941e-06 -1.1855977e-06 -1.1855977e-06) to (5.521759 5.5203789 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1858941e-06 -1.1858941e-06 -1.1855977e-06) to (5.521759 5.521759 5.5203789) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1858941e-06 -1.1858941e-06 -1.1858941e-06) to (5.521759 5.521759 5.521759) with tilt (-2.0016753e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1858941e-06 -1.1858941e-06 -1.1858941e-06) to (5.521759 5.521759 5.521759) with tilt (-2.0021757e-15 9.5651657e-15 1.0506897e-14) triclinic box = (-1.1858941e-06 -1.1858941e-06 -1.1858941e-06) to (5.521759 5.521759 5.521759) with tilt (-2.0021757e-15 9.5675569e-15 1.0506897e-14) triclinic box = (-1.1858941e-06 -1.1858941e-06 -1.1858941e-06) to (5.521759 5.521759 5.521759) with tilt (-2.0021757e-15 9.5675569e-15 1.0509524e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18350972 estimated absolute RMS force accuracy = 1.6966413e-05 estimated relative force accuracy = 1.1782522e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.001904169 -12.758905 1961467.9 1961467.9 1961467.9 -0.002389074 -0.01511758 0.0091354994 -12.758905 1961467.9 1961467.9 1961467.9 -0.002389074 -0.01511758 0.0091354994 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1861905e-06 -1.1858941e-06 -1.1858941e-06) to (5.5231391 5.521759 5.521759) with tilt (-2.0021757e-15 9.5675569e-15 1.0509524e-14) triclinic box = (-1.1861905e-06 -1.1861905e-06 -1.1858941e-06) to (5.5231391 5.5231391 5.521759) with tilt (-2.0021757e-15 9.5675569e-15 1.0509524e-14) triclinic box = (-1.1861905e-06 -1.1861905e-06 -1.1861905e-06) to (5.5231391 5.5231391 5.5231391) with tilt (-2.0021757e-15 9.5675569e-15 1.0509524e-14) triclinic box = (-1.1861905e-06 -1.1861905e-06 -1.1861905e-06) to (5.5231391 5.5231391 5.5231391) with tilt (-2.0026762e-15 9.5675569e-15 1.0509524e-14) triclinic box = (-1.1861905e-06 -1.1861905e-06 -1.1861905e-06) to (5.5231391 5.5231391 5.5231391) with tilt (-2.0026762e-15 9.5699482e-15 1.0509524e-14) triclinic box = (-1.1861905e-06 -1.1861905e-06 -1.1861905e-06) to (5.5231391 5.5231391 5.5231391) with tilt (-2.0026762e-15 9.5699482e-15 1.0512151e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18350717 estimated absolute RMS force accuracy = 1.6964635e-05 estimated relative force accuracy = 1.1781287e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019033495 -12.757055 1957805.8 1957805.7 1957805.7 -0.011304815 0.0033260522 0.013779832 -12.757055 1957805.8 1957805.7 1957805.7 -0.011304815 0.0033260522 0.013779832 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1864869e-06 -1.1861905e-06 -1.1861905e-06) to (5.5245192 5.5231391 5.5231391) with tilt (-2.0026762e-15 9.5699482e-15 1.0512151e-14) triclinic box = (-1.1864869e-06 -1.1864869e-06 -1.1861905e-06) to (5.5245192 5.5245192 5.5231391) with tilt (-2.0026762e-15 9.5699482e-15 1.0512151e-14) triclinic box = (-1.1864869e-06 -1.1864869e-06 -1.1864869e-06) to (5.5245192 5.5245192 5.5245192) with tilt (-2.0026762e-15 9.5699482e-15 1.0512151e-14) triclinic box = (-1.1864869e-06 -1.1864869e-06 -1.1864869e-06) to (5.5245192 5.5245192 5.5245192) with tilt (-2.0031766e-15 9.5699482e-15 1.0512151e-14) triclinic box = (-1.1864869e-06 -1.1864869e-06 -1.1864869e-06) to (5.5245192 5.5245192 5.5245192) with tilt (-2.0031766e-15 9.5723395e-15 1.0512151e-14) triclinic box = (-1.1864869e-06 -1.1864869e-06 -1.1864869e-06) to (5.5245192 5.5245192 5.5245192) with tilt (-2.0031766e-15 9.5723395e-15 1.0514777e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18350462 estimated absolute RMS force accuracy = 1.6962858e-05 estimated relative force accuracy = 1.1780053e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.001905053 -12.755206 1954151.3 1954151.4 1954151.3 -0.0034193366 -0.014841752 -0.0099418941 -12.755206 1954151.3 1954151.4 1954151.3 -0.0034193366 -0.014841752 -0.0099418941 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1867833e-06 -1.1864869e-06 -1.1864869e-06) to (5.5258993 5.5245192 5.5245192) with tilt (-2.0031766e-15 9.5723395e-15 1.0514777e-14) triclinic box = (-1.1867833e-06 -1.1867833e-06 -1.1864869e-06) to (5.5258993 5.5258993 5.5245192) with tilt (-2.0031766e-15 9.5723395e-15 1.0514777e-14) triclinic box = (-1.1867833e-06 -1.1867833e-06 -1.1867833e-06) to (5.5258993 5.5258993 5.5258993) with tilt (-2.0031766e-15 9.5723395e-15 1.0514777e-14) triclinic box = (-1.1867833e-06 -1.1867833e-06 -1.1867833e-06) to (5.5258993 5.5258993 5.5258993) with tilt (-2.003677e-15 9.5723395e-15 1.0514777e-14) triclinic box = (-1.1867833e-06 -1.1867833e-06 -1.1867833e-06) to (5.5258993 5.5258993 5.5258993) with tilt (-2.003677e-15 9.5747308e-15 1.0514777e-14) triclinic box = (-1.1867833e-06 -1.1867833e-06 -1.1867833e-06) to (5.5258993 5.5258993 5.5258993) with tilt (-2.003677e-15 9.5747308e-15 1.0517404e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18350206 estimated absolute RMS force accuracy = 1.6961083e-05 estimated relative force accuracy = 1.177882e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.001906625 -12.753366 1950500.4 1950500.5 1950500.5 0.031094156 0.013749784 0.038423116 -12.753366 1950500.4 1950500.5 1950500.5 0.031094156 0.013749784 0.038423116 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1870797e-06 -1.1867833e-06 -1.1867833e-06) to (5.5272794 5.5258993 5.5258993) with tilt (-2.003677e-15 9.5747308e-15 1.0517404e-14) triclinic box = (-1.1870797e-06 -1.1870797e-06 -1.1867833e-06) to (5.5272794 5.5272794 5.5258993) with tilt (-2.003677e-15 9.5747308e-15 1.0517404e-14) triclinic box = (-1.1870797e-06 -1.1870797e-06 -1.1870797e-06) to (5.5272794 5.5272794 5.5272794) with tilt (-2.003677e-15 9.5747308e-15 1.0517404e-14) triclinic box = (-1.1870797e-06 -1.1870797e-06 -1.1870797e-06) to (5.5272794 5.5272794 5.5272794) with tilt (-2.0041774e-15 9.5747308e-15 1.0517404e-14) triclinic box = (-1.1870797e-06 -1.1870797e-06 -1.1870797e-06) to (5.5272794 5.5272794 5.5272794) with tilt (-2.0041774e-15 9.5771221e-15 1.0517404e-14) triclinic box = (-1.1870797e-06 -1.1870797e-06 -1.1870797e-06) to (5.5272794 5.5272794 5.5272794) with tilt (-2.0041774e-15 9.5771221e-15 1.0520031e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18349951 estimated absolute RMS force accuracy = 1.695931e-05 estimated relative force accuracy = 1.1777589e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.001907202 -12.751507 1946859.1 1946859.1 1946859.1 -0.052608165 -0.053254263 -0.037044149 -12.751507 1946859.1 1946859.1 1946859.1 -0.052608165 -0.053254263 -0.037044149 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1873761e-06 -1.1870797e-06 -1.1870797e-06) to (5.5286595 5.5272794 5.5272794) with tilt (-2.0041774e-15 9.5771221e-15 1.0520031e-14) triclinic box = (-1.1873761e-06 -1.1873761e-06 -1.1870797e-06) to (5.5286595 5.5286595 5.5272794) with tilt (-2.0041774e-15 9.5771221e-15 1.0520031e-14) triclinic box = (-1.1873761e-06 -1.1873761e-06 -1.1873761e-06) to (5.5286595 5.5286595 5.5286595) with tilt (-2.0041774e-15 9.5771221e-15 1.0520031e-14) triclinic box = (-1.1873761e-06 -1.1873761e-06 -1.1873761e-06) to (5.5286595 5.5286595 5.5286595) with tilt (-2.0046778e-15 9.5771221e-15 1.0520031e-14) triclinic box = (-1.1873761e-06 -1.1873761e-06 -1.1873761e-06) to (5.5286595 5.5286595 5.5286595) with tilt (-2.0046778e-15 9.5795134e-15 1.0520031e-14) triclinic box = (-1.1873761e-06 -1.1873761e-06 -1.1873761e-06) to (5.5286595 5.5286595 5.5286595) with tilt (-2.0046778e-15 9.5795134e-15 1.0522658e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18349696 estimated absolute RMS force accuracy = 1.6957538e-05 estimated relative force accuracy = 1.1776358e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019046731 -12.749662 1943224.5 1943224.5 1943224.5 0.02026314 -0.0041185834 0.037167446 -12.749662 1943224.5 1943224.5 1943224.5 0.02026314 -0.0041185834 0.037167446 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1876725e-06 -1.1873761e-06 -1.1873761e-06) to (5.5300396 5.5286595 5.5286595) with tilt (-2.0046778e-15 9.5795134e-15 1.0522658e-14) triclinic box = (-1.1876725e-06 -1.1876725e-06 -1.1873761e-06) to (5.5300396 5.5300396 5.5286595) with tilt (-2.0046778e-15 9.5795134e-15 1.0522658e-14) triclinic box = (-1.1876725e-06 -1.1876725e-06 -1.1876725e-06) to (5.5300396 5.5300396 5.5300396) with tilt (-2.0046778e-15 9.5795134e-15 1.0522658e-14) triclinic box = (-1.1876725e-06 -1.1876725e-06 -1.1876725e-06) to (5.5300396 5.5300396 5.5300396) with tilt (-2.0051783e-15 9.5795134e-15 1.0522658e-14) triclinic box = (-1.1876725e-06 -1.1876725e-06 -1.1876725e-06) to (5.5300396 5.5300396 5.5300396) with tilt (-2.0051783e-15 9.5819047e-15 1.0522658e-14) triclinic box = (-1.1876725e-06 -1.1876725e-06 -1.1876725e-06) to (5.5300396 5.5300396 5.5300396) with tilt (-2.0051783e-15 9.5819047e-15 1.0525284e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18349441 estimated absolute RMS force accuracy = 1.6955767e-05 estimated relative force accuracy = 1.1775129e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019078797 -12.747809 1939598 1939598 1939598 -0.0081172716 0.002508969 -0.010921479 -12.747809 1939598 1939598 1939598 -0.0081172716 0.002508969 -0.010921479 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1879689e-06 -1.1876725e-06 -1.1876725e-06) to (5.5314197 5.5300396 5.5300396) with tilt (-2.0051783e-15 9.5819047e-15 1.0525284e-14) triclinic box = (-1.1879689e-06 -1.1879689e-06 -1.1876725e-06) to (5.5314197 5.5314197 5.5300396) with tilt (-2.0051783e-15 9.5819047e-15 1.0525284e-14) triclinic box = (-1.1879689e-06 -1.1879689e-06 -1.1879689e-06) to (5.5314197 5.5314197 5.5314197) with tilt (-2.0051783e-15 9.5819047e-15 1.0525284e-14) triclinic box = (-1.1879689e-06 -1.1879689e-06 -1.1879689e-06) to (5.5314197 5.5314197 5.5314197) with tilt (-2.0056787e-15 9.5819047e-15 1.0525284e-14) triclinic box = (-1.1879689e-06 -1.1879689e-06 -1.1879689e-06) to (5.5314197 5.5314197 5.5314197) with tilt (-2.0056787e-15 9.584296e-15 1.0525284e-14) triclinic box = (-1.1879689e-06 -1.1879689e-06 -1.1879689e-06) to (5.5314197 5.5314197 5.5314197) with tilt (-2.0056787e-15 9.584296e-15 1.0527911e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18349186 estimated absolute RMS force accuracy = 1.6953999e-05 estimated relative force accuracy = 1.17739e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019078868 -12.745954 1935974.7 1935974.7 1935974.7 0.01221142 0.0033949588 0.029305509 -12.745954 1935974.7 1935974.7 1935974.7 0.01221142 0.0033949588 0.029305509 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52516 ave 52516 max 52516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52516 Ave neighs/atom = 2625.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1882653e-06 -1.1879689e-06 -1.1879689e-06) to (5.5327998 5.5314197 5.5314197) with tilt (-2.0056787e-15 9.584296e-15 1.0527911e-14) triclinic box = (-1.1882653e-06 -1.1882653e-06 -1.1879689e-06) to (5.5327998 5.5327998 5.5314197) with tilt (-2.0056787e-15 9.584296e-15 1.0527911e-14) triclinic box = (-1.1882653e-06 -1.1882653e-06 -1.1882653e-06) to (5.5327998 5.5327998 5.5327998) with tilt (-2.0056787e-15 9.584296e-15 1.0527911e-14) triclinic box = (-1.1882653e-06 -1.1882653e-06 -1.1882653e-06) to (5.5327998 5.5327998 5.5327998) with tilt (-2.0061791e-15 9.584296e-15 1.0527911e-14) triclinic box = (-1.1882653e-06 -1.1882653e-06 -1.1882653e-06) to (5.5327998 5.5327998 5.5327998) with tilt (-2.0061791e-15 9.5866873e-15 1.0527911e-14) triclinic box = (-1.1882653e-06 -1.1882653e-06 -1.1882653e-06) to (5.5327998 5.5327998 5.5327998) with tilt (-2.0061791e-15 9.5866873e-15 1.0530538e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18348931 estimated absolute RMS force accuracy = 1.6952232e-05 estimated relative force accuracy = 1.1772673e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019046354 -12.744099 1932362.7 1932362.6 1932362.7 0.012501196 -0.011323801 -0.019298304 -12.744099 1932362.7 1932362.6 1932362.7 0.012501196 -0.011323801 -0.019298304 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52420 ave 52420 max 52420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52420 Ave neighs/atom = 2621 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1885617e-06 -1.1882653e-06 -1.1882653e-06) to (5.5341799 5.5327998 5.5327998) with tilt (-2.0061791e-15 9.5866873e-15 1.0530538e-14) triclinic box = (-1.1885617e-06 -1.1885617e-06 -1.1882653e-06) to (5.5341799 5.5341799 5.5327998) with tilt (-2.0061791e-15 9.5866873e-15 1.0530538e-14) triclinic box = (-1.1885617e-06 -1.1885617e-06 -1.1885617e-06) to (5.5341799 5.5341799 5.5341799) with tilt (-2.0061791e-15 9.5866873e-15 1.0530538e-14) triclinic box = (-1.1885617e-06 -1.1885617e-06 -1.1885617e-06) to (5.5341799 5.5341799 5.5341799) with tilt (-2.0066795e-15 9.5866873e-15 1.0530538e-14) triclinic box = (-1.1885617e-06 -1.1885617e-06 -1.1885617e-06) to (5.5341799 5.5341799 5.5341799) with tilt (-2.0066795e-15 9.5890786e-15 1.0530538e-14) triclinic box = (-1.1885617e-06 -1.1885617e-06 -1.1885617e-06) to (5.5341799 5.5341799 5.5341799) with tilt (-2.0066795e-15 9.5890786e-15 1.0533165e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18348676 estimated absolute RMS force accuracy = 1.6950466e-05 estimated relative force accuracy = 1.1771447e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019070303 -12.742248 1928757.8 1928757.8 1928757.9 0.032352807 -0.028129164 0.014651959 -12.742248 1928757.8 1928757.8 1928757.9 0.032352807 -0.028129164 0.014651959 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52420 ave 52420 max 52420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52420 Ave neighs/atom = 2621 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1888581e-06 -1.1885617e-06 -1.1885617e-06) to (5.5355599 5.5341799 5.5341799) with tilt (-2.0066795e-15 9.5890786e-15 1.0533165e-14) triclinic box = (-1.1888581e-06 -1.1888581e-06 -1.1885617e-06) to (5.5355599 5.5355599 5.5341799) with tilt (-2.0066795e-15 9.5890786e-15 1.0533165e-14) triclinic box = (-1.1888581e-06 -1.1888581e-06 -1.1888581e-06) to (5.5355599 5.5355599 5.5355599) with tilt (-2.0066795e-15 9.5890786e-15 1.0533165e-14) triclinic box = (-1.1888581e-06 -1.1888581e-06 -1.1888581e-06) to (5.5355599 5.5355599 5.5355599) with tilt (-2.0071799e-15 9.5890786e-15 1.0533165e-14) triclinic box = (-1.1888581e-06 -1.1888581e-06 -1.1888581e-06) to (5.5355599 5.5355599 5.5355599) with tilt (-2.0071799e-15 9.5914699e-15 1.0533165e-14) triclinic box = (-1.1888581e-06 -1.1888581e-06 -1.1888581e-06) to (5.5355599 5.5355599 5.5355599) with tilt (-2.0071799e-15 9.5914699e-15 1.0535791e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18348422 estimated absolute RMS force accuracy = 1.6948702e-05 estimated relative force accuracy = 1.1770222e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019152755 -12.740383 1925161 1925161 1925161 0.048029036 0.018654204 -0.0027394238 -12.740383 1925161 1925161 1925161 0.048029036 0.018654204 -0.0027394238 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1891545e-06 -1.1888581e-06 -1.1888581e-06) to (5.53694 5.5355599 5.5355599) with tilt (-2.0071799e-15 9.5914699e-15 1.0535791e-14) triclinic box = (-1.1891545e-06 -1.1891545e-06 -1.1888581e-06) to (5.53694 5.53694 5.5355599) with tilt (-2.0071799e-15 9.5914699e-15 1.0535791e-14) triclinic box = (-1.1891545e-06 -1.1891545e-06 -1.1891545e-06) to (5.53694 5.53694 5.53694) with tilt (-2.0071799e-15 9.5914699e-15 1.0535791e-14) triclinic box = (-1.1891545e-06 -1.1891545e-06 -1.1891545e-06) to (5.53694 5.53694 5.53694) with tilt (-2.0076803e-15 9.5914699e-15 1.0535791e-14) triclinic box = (-1.1891545e-06 -1.1891545e-06 -1.1891545e-06) to (5.53694 5.53694 5.53694) with tilt (-2.0076803e-15 9.5938612e-15 1.0535791e-14) triclinic box = (-1.1891545e-06 -1.1891545e-06 -1.1891545e-06) to (5.53694 5.53694 5.53694) with tilt (-2.0076803e-15 9.5938612e-15 1.0538418e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18348167 estimated absolute RMS force accuracy = 1.694694e-05 estimated relative force accuracy = 1.1768998e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019084617 -12.738528 1921570.3 1921570.3 1921570.3 0.032447682 0.00078341911 -0.012474739 -12.738528 1921570.3 1921570.3 1921570.3 0.032447682 0.00078341911 -0.012474739 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1894509e-06 -1.1891545e-06 -1.1891545e-06) to (5.5383201 5.53694 5.53694) with tilt (-2.0076803e-15 9.5938612e-15 1.0538418e-14) triclinic box = (-1.1894509e-06 -1.1894509e-06 -1.1891545e-06) to (5.5383201 5.5383201 5.53694) with tilt (-2.0076803e-15 9.5938612e-15 1.0538418e-14) triclinic box = (-1.1894509e-06 -1.1894509e-06 -1.1894509e-06) to (5.5383201 5.5383201 5.5383201) with tilt (-2.0076803e-15 9.5938612e-15 1.0538418e-14) triclinic box = (-1.1894509e-06 -1.1894509e-06 -1.1894509e-06) to (5.5383201 5.5383201 5.5383201) with tilt (-2.0081808e-15 9.5938612e-15 1.0538418e-14) triclinic box = (-1.1894509e-06 -1.1894509e-06 -1.1894509e-06) to (5.5383201 5.5383201 5.5383201) with tilt (-2.0081808e-15 9.5962524e-15 1.0538418e-14) triclinic box = (-1.1894509e-06 -1.1894509e-06 -1.1894509e-06) to (5.5383201 5.5383201 5.5383201) with tilt (-2.0081808e-15 9.5962524e-15 1.0541045e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18347912 estimated absolute RMS force accuracy = 1.6945179e-05 estimated relative force accuracy = 1.1767775e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019118177 -12.736667 1917987.3 1917987.2 1917987.2 -0.0035075487 0.01205953 -0.0098337873 -12.736667 1917987.3 1917987.2 1917987.2 -0.0035075487 0.01205953 -0.0098337873 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1897473e-06 -1.1894509e-06 -1.1894509e-06) to (5.5397002 5.5383201 5.5383201) with tilt (-2.0081808e-15 9.5962524e-15 1.0541045e-14) triclinic box = (-1.1897473e-06 -1.1897473e-06 -1.1894509e-06) to (5.5397002 5.5397002 5.5383201) with tilt (-2.0081808e-15 9.5962524e-15 1.0541045e-14) triclinic box = (-1.1897473e-06 -1.1897473e-06 -1.1897473e-06) to (5.5397002 5.5397002 5.5397002) with tilt (-2.0081808e-15 9.5962524e-15 1.0541045e-14) triclinic box = (-1.1897473e-06 -1.1897473e-06 -1.1897473e-06) to (5.5397002 5.5397002 5.5397002) with tilt (-2.0086812e-15 9.5962524e-15 1.0541045e-14) triclinic box = (-1.1897473e-06 -1.1897473e-06 -1.1897473e-06) to (5.5397002 5.5397002 5.5397002) with tilt (-2.0086812e-15 9.5986437e-15 1.0541045e-14) triclinic box = (-1.1897473e-06 -1.1897473e-06 -1.1897473e-06) to (5.5397002 5.5397002 5.5397002) with tilt (-2.0086812e-15 9.5986437e-15 1.0543671e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18347657 estimated absolute RMS force accuracy = 1.694342e-05 estimated relative force accuracy = 1.1766554e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019166047 -12.734814 1914411.5 1914411.5 1914411.5 -0.001790137 -0.027946028 -0.00714845 -12.734814 1914411.5 1914411.5 1914411.5 -0.001790137 -0.027946028 -0.00714845 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1900437e-06 -1.1897473e-06 -1.1897473e-06) to (5.5410803 5.5397002 5.5397002) with tilt (-2.0086812e-15 9.5986437e-15 1.0543671e-14) triclinic box = (-1.1900437e-06 -1.1900437e-06 -1.1897473e-06) to (5.5410803 5.5410803 5.5397002) with tilt (-2.0086812e-15 9.5986437e-15 1.0543671e-14) triclinic box = (-1.1900437e-06 -1.1900437e-06 -1.1900437e-06) to (5.5410803 5.5410803 5.5410803) with tilt (-2.0086812e-15 9.5986437e-15 1.0543671e-14) triclinic box = (-1.1900437e-06 -1.1900437e-06 -1.1900437e-06) to (5.5410803 5.5410803 5.5410803) with tilt (-2.0091816e-15 9.5986437e-15 1.0543671e-14) triclinic box = (-1.1900437e-06 -1.1900437e-06 -1.1900437e-06) to (5.5410803 5.5410803 5.5410803) with tilt (-2.0091816e-15 9.601035e-15 1.0543671e-14) triclinic box = (-1.1900437e-06 -1.1900437e-06 -1.1900437e-06) to (5.5410803 5.5410803 5.5410803) with tilt (-2.0091816e-15 9.601035e-15 1.0546298e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18347403 estimated absolute RMS force accuracy = 1.6941662e-05 estimated relative force accuracy = 1.1765333e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019157056 -12.732941 1910843.6 1910843.6 1910843.6 0.015866666 0.012120435 0.0096411121 -12.732941 1910843.6 1910843.6 1910843.6 0.015866666 0.012120435 0.0096411121 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1903401e-06 -1.1900437e-06 -1.1900437e-06) to (5.5424604 5.5410803 5.5410803) with tilt (-2.0091816e-15 9.601035e-15 1.0546298e-14) triclinic box = (-1.1903401e-06 -1.1903401e-06 -1.1900437e-06) to (5.5424604 5.5424604 5.5410803) with tilt (-2.0091816e-15 9.601035e-15 1.0546298e-14) triclinic box = (-1.1903401e-06 -1.1903401e-06 -1.1903401e-06) to (5.5424604 5.5424604 5.5424604) with tilt (-2.0091816e-15 9.601035e-15 1.0546298e-14) triclinic box = (-1.1903401e-06 -1.1903401e-06 -1.1903401e-06) to (5.5424604 5.5424604 5.5424604) with tilt (-2.009682e-15 9.601035e-15 1.0546298e-14) triclinic box = (-1.1903401e-06 -1.1903401e-06 -1.1903401e-06) to (5.5424604 5.5424604 5.5424604) with tilt (-2.009682e-15 9.6034263e-15 1.0546298e-14) triclinic box = (-1.1903401e-06 -1.1903401e-06 -1.1903401e-06) to (5.5424604 5.5424604 5.5424604) with tilt (-2.009682e-15 9.6034263e-15 1.0548925e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18347148 estimated absolute RMS force accuracy = 1.6939906e-05 estimated relative force accuracy = 1.1764114e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.001912999 -12.731091 1907280.6 1907280.6 1907280.6 -0.017514307 -0.011427467 0.019491437 -12.731091 1907280.6 1907280.6 1907280.6 -0.017514307 -0.011427467 0.019491437 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1906365e-06 -1.1903401e-06 -1.1903401e-06) to (5.5438405 5.5424604 5.5424604) with tilt (-2.009682e-15 9.6034263e-15 1.0548925e-14) triclinic box = (-1.1906365e-06 -1.1906365e-06 -1.1903401e-06) to (5.5438405 5.5438405 5.5424604) with tilt (-2.009682e-15 9.6034263e-15 1.0548925e-14) triclinic box = (-1.1906365e-06 -1.1906365e-06 -1.1906365e-06) to (5.5438405 5.5438405 5.5438405) with tilt (-2.009682e-15 9.6034263e-15 1.0548925e-14) triclinic box = (-1.1906365e-06 -1.1906365e-06 -1.1906365e-06) to (5.5438405 5.5438405 5.5438405) with tilt (-2.0101824e-15 9.6034263e-15 1.0548925e-14) triclinic box = (-1.1906365e-06 -1.1906365e-06 -1.1906365e-06) to (5.5438405 5.5438405 5.5438405) with tilt (-2.0101824e-15 9.6058176e-15 1.0548925e-14) triclinic box = (-1.1906365e-06 -1.1906365e-06 -1.1906365e-06) to (5.5438405 5.5438405 5.5438405) with tilt (-2.0101824e-15 9.6058176e-15 1.0551552e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346894 estimated absolute RMS force accuracy = 1.6938151e-05 estimated relative force accuracy = 1.1762895e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019186093 -12.729214 1903728.8 1903728.8 1903728.8 0.036845916 0.0058696593 0.024178561 -12.729214 1903728.8 1903728.8 1903728.8 0.036845916 0.0058696593 0.024178561 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1909329e-06 -1.1906365e-06 -1.1906365e-06) to (5.5452206 5.5438405 5.5438405) with tilt (-2.0101824e-15 9.6058176e-15 1.0551552e-14) triclinic box = (-1.1909329e-06 -1.1909329e-06 -1.1906365e-06) to (5.5452206 5.5452206 5.5438405) with tilt (-2.0101824e-15 9.6058176e-15 1.0551552e-14) triclinic box = (-1.1909329e-06 -1.1909329e-06 -1.1909329e-06) to (5.5452206 5.5452206 5.5452206) with tilt (-2.0101824e-15 9.6058176e-15 1.0551552e-14) triclinic box = (-1.1909329e-06 -1.1909329e-06 -1.1909329e-06) to (5.5452206 5.5452206 5.5452206) with tilt (-2.0106829e-15 9.6058176e-15 1.0551552e-14) triclinic box = (-1.1909329e-06 -1.1909329e-06 -1.1909329e-06) to (5.5452206 5.5452206 5.5452206) with tilt (-2.0106829e-15 9.6082089e-15 1.0551552e-14) triclinic box = (-1.1909329e-06 -1.1909329e-06 -1.1909329e-06) to (5.5452206 5.5452206 5.5452206) with tilt (-2.0106829e-15 9.6082089e-15 1.0554178e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1834664 estimated absolute RMS force accuracy = 1.6936398e-05 estimated relative force accuracy = 1.1761678e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019202254 -12.727359 1900182.6 1900182.6 1900182.7 0.0087726246 0.013600029 0.013669123 -12.727359 1900182.6 1900182.6 1900182.7 0.0087726246 0.013600029 0.013669123 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1912293e-06 -1.1909329e-06 -1.1909329e-06) to (5.5466007 5.5452206 5.5452206) with tilt (-2.0106829e-15 9.6082089e-15 1.0554178e-14) triclinic box = (-1.1912293e-06 -1.1912293e-06 -1.1909329e-06) to (5.5466007 5.5466007 5.5452206) with tilt (-2.0106829e-15 9.6082089e-15 1.0554178e-14) triclinic box = (-1.1912293e-06 -1.1912293e-06 -1.1912293e-06) to (5.5466007 5.5466007 5.5466007) with tilt (-2.0106829e-15 9.6082089e-15 1.0554178e-14) triclinic box = (-1.1912293e-06 -1.1912293e-06 -1.1912293e-06) to (5.5466007 5.5466007 5.5466007) with tilt (-2.0111833e-15 9.6082089e-15 1.0554178e-14) triclinic box = (-1.1912293e-06 -1.1912293e-06 -1.1912293e-06) to (5.5466007 5.5466007 5.5466007) with tilt (-2.0111833e-15 9.6106002e-15 1.0554178e-14) triclinic box = (-1.1912293e-06 -1.1912293e-06 -1.1912293e-06) to (5.5466007 5.5466007 5.5466007) with tilt (-2.0111833e-15 9.6106002e-15 1.0556805e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346385 estimated absolute RMS force accuracy = 1.6934647e-05 estimated relative force accuracy = 1.1760461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019202141 -12.725479 1896644.9 1896645 1896645 -0.012567022 0.03008343 -0.0097737314 -12.725479 1896644.9 1896645 1896645 -0.012567022 0.03008343 -0.0097737314 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.1915257e-06 -1.1912293e-06 -1.1912293e-06) to (5.5479808 5.5466007 5.5466007) with tilt (-2.0111833e-15 9.6106002e-15 1.0556805e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1912293e-06) to (5.5479808 5.5479808 5.5466007) with tilt (-2.0111833e-15 9.6106002e-15 1.0556805e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0111833e-15 9.6106002e-15 1.0556805e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6106002e-15 1.0556805e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6129915e-15 1.0556805e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6129915e-15 1.0559432e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346131 estimated absolute RMS force accuracy = 1.6932897e-05 estimated relative force accuracy = 1.1759246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0.0019184195 -12.723626 1893103.3 1893103.3 1893103.3 -0.022069921 -0.014991757 -0.032112927 -12.723626 1893103.3 1893103.3 1893103.3 -0.022069921 -0.014991757 -0.032112927 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1893103.3165062570479 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6129915e-15 1.0559432e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6129915e-15 1.0559432e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6129915e-15 1.0559432e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6129915e-15 1.0559432e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6129915e-15 1.0559432e-14) triclinic box = (-1.1915257e-06 -1.1915257e-06 -1.1915257e-06) to (5.5479808 5.5479808 5.5479808) with tilt (-2.0116837e-15 9.6129915e-15 1.0559432e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346131 estimated absolute RMS force accuracy = 1.6932897e-05 estimated relative force accuracy = 1.1759246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 600 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 600 0 -12.723626 1893103.3 1893103.3 1893103.3 -0.022069922 -0.014991756 -0.032112928 -12.723626 1893103.3 1893103.3 1893103.3 -0.022069922 -0.014991756 -0.032112928 602 0 -12.723627 1893102.5 1893102.6 1893102.6 0.049603674 -0.019356627 0.019850776 -12.723627 1893102.5 1893102.6 1893102.6 0.049603674 -0.019356627 0.019850776 Loop time of 0.0588019 on 1 procs for 2 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.7236259066532 -12.7236271839243 -12.7236271839243 Force two-norm initial, final = 349.48594 349.48583 Force max component initial, final = 201.77581 201.77574 Final line search alpha, max atom move = 1.8905629e-12 3.8146973e-10 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051305 | 0.051305 | 0.051305 | 0.0 | 87.25 Bond | 1.014e-05 | 1.014e-05 | 1.014e-05 | 0.0 | 0.02 Kspace | 0.00015881 | 0.00015881 | 0.00015881 | 0.0 | 0.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030743 | 0.0030743 | 0.0030743 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.676e-06 | 5.676e-06 | 5.676e-06 | 0.0 | 0.01 Other | | 0.004248 | | | 7.23 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346131 estimated absolute RMS force accuracy = 1.6932897e-05 estimated relative force accuracy = 1.1759246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 602 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 602 0.0019177524 -12.723627 1893102.5 1893102.6 1893102.6 0.049603564 -0.019356631 0.019850971 -12.723627 1893102.5 1893102.6 1893102.6 0.049603564 -0.019356631 0.019850971 603 0.0018727818 -12.723627 1893102.8 1893102.7 1893102.8 -0.030304664 -0.0049956572 -0.0318068 -12.723627 1893102.8 1893102.7 1893102.8 -0.030304664 -0.0049956572 -0.0318068 Loop time of 0.00496935 on 1 procs for 1 steps with 20 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.7236271839241 -12.7236271839241 -12.7236265817665 Force two-norm initial, final = 0.0097680458 0.0094999531 Force max component initial, final = 0.0019177524 0.0018727818 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0046273 | 0.0046273 | 0.0046273 | 0.0 | 93.12 Bond | 8.73e-07 | 8.73e-07 | 8.73e-07 | 0.0 | 0.02 Kspace | 1.4707e-05 | 1.4707e-05 | 1.4707e-05 | 0.0 | 0.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028346 | 0.00028346 | 0.00028346 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.301e-05 | | | 0.87 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 26 =========================== Changing box ... triclinic box = (-1.2529538e-06 -1.2592501e-06 -1.2592501e-06) to (5.520241 5.5479809 5.5479809) with tilt (-3.5907561e-15 8.540358e-15 8.2617929e-15) triclinic box = (-1.2529538e-06 -1.2529538e-06 -1.2592501e-06) to (5.520241 5.520241 5.5479809) with tilt (-3.5907561e-15 8.540358e-15 8.2617929e-15) triclinic box = (-1.2529538e-06 -1.2529538e-06 -1.2529538e-06) to (5.520241 5.520241 5.520241) with tilt (-3.5907561e-15 8.540358e-15 8.2617929e-15) triclinic box = (-1.2529538e-06 -1.2529538e-06 -1.2529538e-06) to (5.520241 5.520241 5.520241) with tilt (-3.5728023e-15 8.540358e-15 8.2617929e-15) triclinic box = (-1.2529538e-06 -1.2529538e-06 -1.2529538e-06) to (5.520241 5.520241 5.520241) with tilt (-3.5728023e-15 8.4976562e-15 8.2617929e-15) triclinic box = (-1.2529538e-06 -1.2529538e-06 -1.2529538e-06) to (5.520241 5.520241 5.520241) with tilt (-3.5728023e-15 8.4976562e-15 8.220484e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18351253 estimated absolute RMS force accuracy = 1.6968371e-05 estimated relative force accuracy = 1.1783881e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018586227 -12.760931 1965506.3 1965506.3 1965506.3 0.01292414 0.0065818534 0.024066499 -12.760931 1965506.3 1965506.3 1965506.3 0.01292414 0.0065818534 0.024066499 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2532686e-06 -1.2529538e-06 -1.2529538e-06) to (5.521628 5.520241 5.520241) with tilt (-3.5728023e-15 8.4976562e-15 8.220484e-15) triclinic box = (-1.2532686e-06 -1.2532686e-06 -1.2529538e-06) to (5.521628 5.521628 5.520241) with tilt (-3.5728023e-15 8.4976562e-15 8.220484e-15) triclinic box = (-1.2532686e-06 -1.2532686e-06 -1.2532686e-06) to (5.521628 5.521628 5.521628) with tilt (-3.5728023e-15 8.4976562e-15 8.220484e-15) triclinic box = (-1.2532686e-06 -1.2532686e-06 -1.2532686e-06) to (5.521628 5.521628 5.521628) with tilt (-3.5737e-15 8.4976562e-15 8.220484e-15) triclinic box = (-1.2532686e-06 -1.2532686e-06 -1.2532686e-06) to (5.521628 5.521628 5.521628) with tilt (-3.5737e-15 8.4997913e-15 8.220484e-15) triclinic box = (-1.2532686e-06 -1.2532686e-06 -1.2532686e-06) to (5.521628 5.521628 5.521628) with tilt (-3.5737e-15 8.4997913e-15 8.2225494e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18350996 estimated absolute RMS force accuracy = 1.6966582e-05 estimated relative force accuracy = 1.1782639e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018591405 -12.759076 1961816.5 1961816.5 1961816.5 0.022269889 0.015469717 0.00092111861 -12.759076 1961816.5 1961816.5 1961816.5 0.022269889 0.015469717 0.00092111861 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2535835e-06 -1.2532686e-06 -1.2532686e-06) to (5.523015 5.521628 5.521628) with tilt (-3.5737e-15 8.4997913e-15 8.2225494e-15) triclinic box = (-1.2535835e-06 -1.2535834e-06 -1.2532686e-06) to (5.523015 5.523015 5.521628) with tilt (-3.5737e-15 8.4997913e-15 8.2225494e-15) triclinic box = (-1.2535835e-06 -1.2535834e-06 -1.2535834e-06) to (5.523015 5.523015 5.523015) with tilt (-3.5737e-15 8.4997913e-15 8.2225494e-15) triclinic box = (-1.2535835e-06 -1.2535834e-06 -1.2535834e-06) to (5.523015 5.523015 5.523015) with tilt (-3.5745977e-15 8.4997913e-15 8.2225494e-15) triclinic box = (-1.2535835e-06 -1.2535834e-06 -1.2535834e-06) to (5.523015 5.523015 5.523015) with tilt (-3.5745977e-15 8.5019264e-15 8.2225494e-15) triclinic box = (-1.2535835e-06 -1.2535834e-06 -1.2535834e-06) to (5.523015 5.523015 5.523015) with tilt (-3.5745977e-15 8.5019264e-15 8.2246149e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1835074 estimated absolute RMS force accuracy = 1.6964794e-05 estimated relative force accuracy = 1.1781398e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018580999 -12.757223 1958134.6 1958134.5 1958134.5 -0.0039569357 0.025804594 0.0084657529 -12.757223 1958134.6 1958134.5 1958134.5 -0.0039569357 0.025804594 0.0084657529 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2538983e-06 -1.2535834e-06 -1.2535834e-06) to (5.5244019 5.523015 5.523015) with tilt (-3.5745977e-15 8.5019264e-15 8.2246149e-15) triclinic box = (-1.2538983e-06 -1.2538983e-06 -1.2535834e-06) to (5.5244019 5.5244019 5.523015) with tilt (-3.5745977e-15 8.5019264e-15 8.2246149e-15) triclinic box = (-1.2538983e-06 -1.2538983e-06 -1.2538983e-06) to (5.5244019 5.5244019 5.5244019) with tilt (-3.5745977e-15 8.5019264e-15 8.2246149e-15) triclinic box = (-1.2538983e-06 -1.2538983e-06 -1.2538983e-06) to (5.5244019 5.5244019 5.5244019) with tilt (-3.5754954e-15 8.5019264e-15 8.2246149e-15) triclinic box = (-1.2538983e-06 -1.2538983e-06 -1.2538983e-06) to (5.5244019 5.5244019 5.5244019) with tilt (-3.5754954e-15 8.5040614e-15 8.2246149e-15) triclinic box = (-1.2538983e-06 -1.2538983e-06 -1.2538983e-06) to (5.5244019 5.5244019 5.5244019) with tilt (-3.5754954e-15 8.5040614e-15 8.2266803e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18350483 estimated absolute RMS force accuracy = 1.6963009e-05 estimated relative force accuracy = 1.1780158e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.001859916 -12.755363 1954461.4 1954461.4 1954461.5 0.012042136 0.038095666 0.0034523894 -12.755363 1954461.4 1954461.4 1954461.5 0.012042136 0.038095666 0.0034523894 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2542131e-06 -1.2538983e-06 -1.2538983e-06) to (5.5257889 5.5244019 5.5244019) with tilt (-3.5754954e-15 8.5040614e-15 8.2266803e-15) triclinic box = (-1.2542131e-06 -1.2542131e-06 -1.2538983e-06) to (5.5257889 5.5257889 5.5244019) with tilt (-3.5754954e-15 8.5040614e-15 8.2266803e-15) triclinic box = (-1.2542131e-06 -1.2542131e-06 -1.2542131e-06) to (5.5257889 5.5257889 5.5257889) with tilt (-3.5754954e-15 8.5040614e-15 8.2266803e-15) triclinic box = (-1.2542131e-06 -1.2542131e-06 -1.2542131e-06) to (5.5257889 5.5257889 5.5257889) with tilt (-3.576393e-15 8.5040614e-15 8.2266803e-15) triclinic box = (-1.2542131e-06 -1.2542131e-06 -1.2542131e-06) to (5.5257889 5.5257889 5.5257889) with tilt (-3.576393e-15 8.5061965e-15 8.2266803e-15) triclinic box = (-1.2542131e-06 -1.2542131e-06 -1.2542131e-06) to (5.5257889 5.5257889 5.5257889) with tilt (-3.576393e-15 8.5061965e-15 8.2287458e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18350227 estimated absolute RMS force accuracy = 1.6961225e-05 estimated relative force accuracy = 1.1778919e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018617079 -12.753514 1950791.9 1950791.9 1950791.9 0.026710303 0.025819169 0.030947031 -12.753514 1950791.9 1950791.9 1950791.9 0.026710303 0.025819169 0.030947031 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2545279e-06 -1.2542131e-06 -1.2542131e-06) to (5.5271759 5.5257889 5.5257889) with tilt (-3.576393e-15 8.5061965e-15 8.2287458e-15) triclinic box = (-1.2545279e-06 -1.2545279e-06 -1.2542131e-06) to (5.5271759 5.5271759 5.5257889) with tilt (-3.576393e-15 8.5061965e-15 8.2287458e-15) triclinic box = (-1.2545279e-06 -1.2545279e-06 -1.2545279e-06) to (5.5271759 5.5271759 5.5271759) with tilt (-3.576393e-15 8.5061965e-15 8.2287458e-15) triclinic box = (-1.2545279e-06 -1.2545279e-06 -1.2545279e-06) to (5.5271759 5.5271759 5.5271759) with tilt (-3.5772907e-15 8.5061965e-15 8.2287458e-15) triclinic box = (-1.2545279e-06 -1.2545279e-06 -1.2545279e-06) to (5.5271759 5.5271759 5.5271759) with tilt (-3.5772907e-15 8.5083316e-15 8.2287458e-15) triclinic box = (-1.2545279e-06 -1.2545279e-06 -1.2545279e-06) to (5.5271759 5.5271759 5.5271759) with tilt (-3.5772907e-15 8.5083316e-15 8.2308112e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1834997 estimated absolute RMS force accuracy = 1.6959442e-05 estimated relative force accuracy = 1.1777681e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018621761 -12.751646 1947131.5 1947131.5 1947131.5 0.01830453 0.014290102 0.028680582 -12.751646 1947131.5 1947131.5 1947131.5 0.01830453 0.014290102 0.028680582 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2548427e-06 -1.2545279e-06 -1.2545279e-06) to (5.5285629 5.5271759 5.5271759) with tilt (-3.5772907e-15 8.5083316e-15 8.2308112e-15) triclinic box = (-1.2548427e-06 -1.2548427e-06 -1.2545279e-06) to (5.5285629 5.5285629 5.5271759) with tilt (-3.5772907e-15 8.5083316e-15 8.2308112e-15) triclinic box = (-1.2548427e-06 -1.2548427e-06 -1.2548427e-06) to (5.5285629 5.5285629 5.5285629) with tilt (-3.5772907e-15 8.5083316e-15 8.2308112e-15) triclinic box = (-1.2548427e-06 -1.2548427e-06 -1.2548427e-06) to (5.5285629 5.5285629 5.5285629) with tilt (-3.5781884e-15 8.5083316e-15 8.2308112e-15) triclinic box = (-1.2548427e-06 -1.2548427e-06 -1.2548427e-06) to (5.5285629 5.5285629 5.5285629) with tilt (-3.5781884e-15 8.5104667e-15 8.2308112e-15) triclinic box = (-1.2548427e-06 -1.2548427e-06 -1.2548427e-06) to (5.5285629 5.5285629 5.5285629) with tilt (-3.5781884e-15 8.5104667e-15 8.2328767e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18349714 estimated absolute RMS force accuracy = 1.6957662e-05 estimated relative force accuracy = 1.1776444e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018593991 -12.749791 1943478.4 1943478.4 1943478.4 0.0027515552 0.019627541 0.012903321 -12.749791 1943478.4 1943478.4 1943478.4 0.0027515552 0.019627541 0.012903321 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2551575e-06 -1.2548427e-06 -1.2548427e-06) to (5.5299499 5.5285629 5.5285629) with tilt (-3.5781884e-15 8.5104667e-15 8.2328767e-15) triclinic box = (-1.2551575e-06 -1.2551575e-06 -1.2548427e-06) to (5.5299499 5.5299499 5.5285629) with tilt (-3.5781884e-15 8.5104667e-15 8.2328767e-15) triclinic box = (-1.2551575e-06 -1.2551575e-06 -1.2551575e-06) to (5.5299499 5.5299499 5.5299499) with tilt (-3.5781884e-15 8.5104667e-15 8.2328767e-15) triclinic box = (-1.2551575e-06 -1.2551575e-06 -1.2551575e-06) to (5.5299499 5.5299499 5.5299499) with tilt (-3.5790861e-15 8.5104667e-15 8.2328767e-15) triclinic box = (-1.2551575e-06 -1.2551575e-06 -1.2551575e-06) to (5.5299499 5.5299499 5.5299499) with tilt (-3.5790861e-15 8.5126018e-15 8.2328767e-15) triclinic box = (-1.2551575e-06 -1.2551575e-06 -1.2551575e-06) to (5.5299499 5.5299499 5.5299499) with tilt (-3.5790861e-15 8.5126018e-15 8.2349421e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18349458 estimated absolute RMS force accuracy = 1.6955882e-05 estimated relative force accuracy = 1.1775209e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.00186289 -12.747931 1939832.9 1939833 1939832.9 0.0086512642 -0.01742267 -0.012543247 -12.747931 1939832.9 1939833 1939832.9 0.0086512642 -0.01742267 -0.012543247 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52708 ave 52708 max 52708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52708 Ave neighs/atom = 2635.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2554723e-06 -1.2551575e-06 -1.2551575e-06) to (5.5313369 5.5299499 5.5299499) with tilt (-3.5790861e-15 8.5126018e-15 8.2349421e-15) triclinic box = (-1.2554723e-06 -1.2554723e-06 -1.2551575e-06) to (5.5313369 5.5313369 5.5299499) with tilt (-3.5790861e-15 8.5126018e-15 8.2349421e-15) triclinic box = (-1.2554723e-06 -1.2554723e-06 -1.2554723e-06) to (5.5313369 5.5313369 5.5313369) with tilt (-3.5790861e-15 8.5126018e-15 8.2349421e-15) triclinic box = (-1.2554723e-06 -1.2554723e-06 -1.2554723e-06) to (5.5313369 5.5313369 5.5313369) with tilt (-3.5799838e-15 8.5126018e-15 8.2349421e-15) triclinic box = (-1.2554723e-06 -1.2554723e-06 -1.2554723e-06) to (5.5313369 5.5313369 5.5313369) with tilt (-3.5799838e-15 8.5147369e-15 8.2349421e-15) triclinic box = (-1.2554723e-06 -1.2554723e-06 -1.2554723e-06) to (5.5313369 5.5313369 5.5313369) with tilt (-3.5799838e-15 8.5147369e-15 8.2370076e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18349201 estimated absolute RMS force accuracy = 1.6954105e-05 estimated relative force accuracy = 1.1773974e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018626591 -12.746065 1936191.4 1936191.4 1936191.4 -0.02492664 0.00097662797 0.0093922753 -12.746065 1936191.4 1936191.4 1936191.4 -0.02492664 0.00097662797 0.0093922753 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52516 ave 52516 max 52516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52516 Ave neighs/atom = 2625.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2557871e-06 -1.2554723e-06 -1.2554723e-06) to (5.5327239 5.5313369 5.5313369) with tilt (-3.5799838e-15 8.5147369e-15 8.2370076e-15) triclinic box = (-1.2557871e-06 -1.2557871e-06 -1.2554723e-06) to (5.5327239 5.5327239 5.5313369) with tilt (-3.5799838e-15 8.5147369e-15 8.2370076e-15) triclinic box = (-1.2557871e-06 -1.2557871e-06 -1.2557871e-06) to (5.5327239 5.5327239 5.5327239) with tilt (-3.5799838e-15 8.5147369e-15 8.2370076e-15) triclinic box = (-1.2557871e-06 -1.2557871e-06 -1.2557871e-06) to (5.5327239 5.5327239 5.5327239) with tilt (-3.5808815e-15 8.5147369e-15 8.2370076e-15) triclinic box = (-1.2557871e-06 -1.2557871e-06 -1.2557871e-06) to (5.5327239 5.5327239 5.5327239) with tilt (-3.5808815e-15 8.516872e-15 8.2370076e-15) triclinic box = (-1.2557871e-06 -1.2557871e-06 -1.2557871e-06) to (5.5327239 5.5327239 5.5327239) with tilt (-3.5808815e-15 8.516872e-15 8.239073e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18348945 estimated absolute RMS force accuracy = 1.6952329e-05 estimated relative force accuracy = 1.1772741e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018603971 -12.7442 1932560.9 1932560.9 1932560.9 -0.009088109 0.0034448974 0.039547158 -12.7442 1932560.9 1932560.9 1932560.9 -0.009088109 0.0034448974 0.039547158 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52420 ave 52420 max 52420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52420 Ave neighs/atom = 2621 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.256102e-06 -1.2557871e-06 -1.2557871e-06) to (5.5341109 5.5327239 5.5327239) with tilt (-3.5808815e-15 8.516872e-15 8.239073e-15) triclinic box = (-1.256102e-06 -1.2561019e-06 -1.2557871e-06) to (5.5341109 5.5341109 5.5327239) with tilt (-3.5808815e-15 8.516872e-15 8.239073e-15) triclinic box = (-1.256102e-06 -1.2561019e-06 -1.2561019e-06) to (5.5341109 5.5341109 5.5341109) with tilt (-3.5808815e-15 8.516872e-15 8.239073e-15) triclinic box = (-1.256102e-06 -1.2561019e-06 -1.2561019e-06) to (5.5341109 5.5341109 5.5341109) with tilt (-3.5817792e-15 8.516872e-15 8.239073e-15) triclinic box = (-1.256102e-06 -1.2561019e-06 -1.2561019e-06) to (5.5341109 5.5341109 5.5341109) with tilt (-3.5817792e-15 8.5190071e-15 8.239073e-15) triclinic box = (-1.256102e-06 -1.2561019e-06 -1.2561019e-06) to (5.5341109 5.5341109 5.5341109) with tilt (-3.5817792e-15 8.5190071e-15 8.2411385e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18348689 estimated absolute RMS force accuracy = 1.6950554e-05 estimated relative force accuracy = 1.1771508e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018621101 -12.742343 1928937.2 1928937.3 1928937.3 0.046477909 0.041590898 0.030722688 -12.742343 1928937.2 1928937.3 1928937.3 0.046477909 0.041590898 0.030722688 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52420 ave 52420 max 52420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52420 Ave neighs/atom = 2621 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2564168e-06 -1.2561019e-06 -1.2561019e-06) to (5.5354979 5.5341109 5.5341109) with tilt (-3.5817792e-15 8.5190071e-15 8.2411385e-15) triclinic box = (-1.2564168e-06 -1.2564168e-06 -1.2561019e-06) to (5.5354979 5.5354979 5.5341109) with tilt (-3.5817792e-15 8.5190071e-15 8.2411385e-15) triclinic box = (-1.2564168e-06 -1.2564168e-06 -1.2564168e-06) to (5.5354979 5.5354979 5.5354979) with tilt (-3.5817792e-15 8.5190071e-15 8.2411385e-15) triclinic box = (-1.2564168e-06 -1.2564168e-06 -1.2564168e-06) to (5.5354979 5.5354979 5.5354979) with tilt (-3.5826769e-15 8.5190071e-15 8.2411385e-15) triclinic box = (-1.2564168e-06 -1.2564168e-06 -1.2564168e-06) to (5.5354979 5.5354979 5.5354979) with tilt (-3.5826769e-15 8.5211422e-15 8.2411385e-15) triclinic box = (-1.2564168e-06 -1.2564168e-06 -1.2564168e-06) to (5.5354979 5.5354979 5.5354979) with tilt (-3.5826769e-15 8.5211422e-15 8.2432039e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18348433 estimated absolute RMS force accuracy = 1.6948781e-05 estimated relative force accuracy = 1.1770277e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018707768 -12.740465 1925322.5 1925322.5 1925322.5 0.0037541898 0.01816999 -0.00036237129 -12.740465 1925322.5 1925322.5 1925322.5 0.0037541898 0.01816999 -0.00036237129 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2567316e-06 -1.2564168e-06 -1.2564168e-06) to (5.5368849 5.5354979 5.5354979) with tilt (-3.5826769e-15 8.5211422e-15 8.2432039e-15) triclinic box = (-1.2567316e-06 -1.2567316e-06 -1.2564168e-06) to (5.5368849 5.5368849 5.5354979) with tilt (-3.5826769e-15 8.5211422e-15 8.2432039e-15) triclinic box = (-1.2567316e-06 -1.2567316e-06 -1.2567316e-06) to (5.5368849 5.5368849 5.5368849) with tilt (-3.5826769e-15 8.5211422e-15 8.2432039e-15) triclinic box = (-1.2567316e-06 -1.2567316e-06 -1.2567316e-06) to (5.5368849 5.5368849 5.5368849) with tilt (-3.5835746e-15 8.5211422e-15 8.2432039e-15) triclinic box = (-1.2567316e-06 -1.2567316e-06 -1.2567316e-06) to (5.5368849 5.5368849 5.5368849) with tilt (-3.5835746e-15 8.5232772e-15 8.2432039e-15) triclinic box = (-1.2567316e-06 -1.2567316e-06 -1.2567316e-06) to (5.5368849 5.5368849 5.5368849) with tilt (-3.5835746e-15 8.5232772e-15 8.2452694e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18348177 estimated absolute RMS force accuracy = 1.694701e-05 estimated relative force accuracy = 1.1769047e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018637323 -12.738602 1921713.5 1921713.5 1921713.5 -0.025159175 -0.03603834 -0.039610865 -12.738602 1921713.5 1921713.5 1921713.5 -0.025159175 -0.03603834 -0.039610865 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2570464e-06 -1.2567316e-06 -1.2567316e-06) to (5.5382719 5.5368849 5.5368849) with tilt (-3.5835746e-15 8.5232772e-15 8.2452694e-15) triclinic box = (-1.2570464e-06 -1.2570464e-06 -1.2567316e-06) to (5.5382719 5.5382719 5.5368849) with tilt (-3.5835746e-15 8.5232772e-15 8.2452694e-15) triclinic box = (-1.2570464e-06 -1.2570464e-06 -1.2570464e-06) to (5.5382719 5.5382719 5.5382719) with tilt (-3.5835746e-15 8.5232772e-15 8.2452694e-15) triclinic box = (-1.2570464e-06 -1.2570464e-06 -1.2570464e-06) to (5.5382719 5.5382719 5.5382719) with tilt (-3.5844722e-15 8.5232772e-15 8.2452694e-15) triclinic box = (-1.2570464e-06 -1.2570464e-06 -1.2570464e-06) to (5.5382719 5.5382719 5.5382719) with tilt (-3.5844722e-15 8.5254123e-15 8.2452694e-15) triclinic box = (-1.2570464e-06 -1.2570464e-06 -1.2570464e-06) to (5.5382719 5.5382719 5.5382719) with tilt (-3.5844722e-15 8.5254123e-15 8.2473348e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18347921 estimated absolute RMS force accuracy = 1.694524e-05 estimated relative force accuracy = 1.1767818e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.001866141 -12.736733 1918112.1 1918112 1918112 0.014357874 0.013172215 0.0050277552 -12.736733 1918112.1 1918112 1918112 0.014357874 0.013172215 0.0050277552 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2573612e-06 -1.2570464e-06 -1.2570464e-06) to (5.5396589 5.5382719 5.5382719) with tilt (-3.5844722e-15 8.5254123e-15 8.2473348e-15) triclinic box = (-1.2573612e-06 -1.2573612e-06 -1.2570464e-06) to (5.5396589 5.5396589 5.5382719) with tilt (-3.5844722e-15 8.5254123e-15 8.2473348e-15) triclinic box = (-1.2573612e-06 -1.2573612e-06 -1.2573612e-06) to (5.5396589 5.5396589 5.5396589) with tilt (-3.5844722e-15 8.5254123e-15 8.2473348e-15) triclinic box = (-1.2573612e-06 -1.2573612e-06 -1.2573612e-06) to (5.5396589 5.5396589 5.5396589) with tilt (-3.5853699e-15 8.5254123e-15 8.2473348e-15) triclinic box = (-1.2573612e-06 -1.2573612e-06 -1.2573612e-06) to (5.5396589 5.5396589 5.5396589) with tilt (-3.5853699e-15 8.5275474e-15 8.2473348e-15) triclinic box = (-1.2573612e-06 -1.2573612e-06 -1.2573612e-06) to (5.5396589 5.5396589 5.5396589) with tilt (-3.5853699e-15 8.5275474e-15 8.2494003e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18347665 estimated absolute RMS force accuracy = 1.6943472e-05 estimated relative force accuracy = 1.176659e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018717258 -12.73487 1914518.3 1914518.3 1914518.2 -0.062610513 -0.03535839 -0.054572585 -12.73487 1914518.3 1914518.3 1914518.2 -0.062610513 -0.03535839 -0.054572585 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.257676e-06 -1.2573612e-06 -1.2573612e-06) to (5.5410459 5.5396589 5.5396589) with tilt (-3.5853699e-15 8.5275474e-15 8.2494003e-15) triclinic box = (-1.257676e-06 -1.257676e-06 -1.2573612e-06) to (5.5410459 5.5410459 5.5396589) with tilt (-3.5853699e-15 8.5275474e-15 8.2494003e-15) triclinic box = (-1.257676e-06 -1.257676e-06 -1.257676e-06) to (5.5410459 5.5410459 5.5410459) with tilt (-3.5853699e-15 8.5275474e-15 8.2494003e-15) triclinic box = (-1.257676e-06 -1.257676e-06 -1.257676e-06) to (5.5410459 5.5410459 5.5410459) with tilt (-3.5862676e-15 8.5275474e-15 8.2494003e-15) triclinic box = (-1.257676e-06 -1.257676e-06 -1.257676e-06) to (5.5410459 5.5410459 5.5410459) with tilt (-3.5862676e-15 8.5296825e-15 8.2494003e-15) triclinic box = (-1.257676e-06 -1.257676e-06 -1.257676e-06) to (5.5410459 5.5410459 5.5410459) with tilt (-3.5862676e-15 8.5296825e-15 8.2514657e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18347409 estimated absolute RMS force accuracy = 1.6941706e-05 estimated relative force accuracy = 1.1765363e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018702119 -12.732986 1910932.5 1910932.6 1910932.6 -0.013427056 5.7790886e-05 -0.0066226533 -12.732986 1910932.5 1910932.6 1910932.6 -0.013427056 5.7790886e-05 -0.0066226533 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52228 ave 52228 max 52228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52228 Ave neighs/atom = 2611.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2579908e-06 -1.257676e-06 -1.257676e-06) to (5.5424329 5.5410459 5.5410459) with tilt (-3.5862676e-15 8.5296825e-15 8.2514657e-15) triclinic box = (-1.2579908e-06 -1.2579908e-06 -1.257676e-06) to (5.5424329 5.5424329 5.5410459) with tilt (-3.5862676e-15 8.5296825e-15 8.2514657e-15) triclinic box = (-1.2579908e-06 -1.2579908e-06 -1.2579908e-06) to (5.5424329 5.5424329 5.5424329) with tilt (-3.5862676e-15 8.5296825e-15 8.2514657e-15) triclinic box = (-1.2579908e-06 -1.2579908e-06 -1.2579908e-06) to (5.5424329 5.5424329 5.5424329) with tilt (-3.5871653e-15 8.5296825e-15 8.2514657e-15) triclinic box = (-1.2579908e-06 -1.2579908e-06 -1.2579908e-06) to (5.5424329 5.5424329 5.5424329) with tilt (-3.5871653e-15 8.5318176e-15 8.2514657e-15) triclinic box = (-1.2579908e-06 -1.2579908e-06 -1.2579908e-06) to (5.5424329 5.5424329 5.5424329) with tilt (-3.5871653e-15 8.5318176e-15 8.2535311e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18347153 estimated absolute RMS force accuracy = 1.6939941e-05 estimated relative force accuracy = 1.1764138e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018671721 -12.731128 1907351.5 1907351.4 1907351.5 0.03559658 0.033541116 0.02776901 -12.731128 1907351.5 1907351.4 1907351.5 0.03559658 0.033541116 0.02776901 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2583056e-06 -1.2579908e-06 -1.2579908e-06) to (5.5438199 5.5424329 5.5424329) with tilt (-3.5871653e-15 8.5318176e-15 8.2535311e-15) triclinic box = (-1.2583056e-06 -1.2583056e-06 -1.2579908e-06) to (5.5438199 5.5438199 5.5424329) with tilt (-3.5871653e-15 8.5318176e-15 8.2535311e-15) triclinic box = (-1.2583056e-06 -1.2583056e-06 -1.2583056e-06) to (5.5438199 5.5438199 5.5438199) with tilt (-3.5871653e-15 8.5318176e-15 8.2535311e-15) triclinic box = (-1.2583056e-06 -1.2583056e-06 -1.2583056e-06) to (5.5438199 5.5438199 5.5438199) with tilt (-3.588063e-15 8.5318176e-15 8.2535311e-15) triclinic box = (-1.2583056e-06 -1.2583056e-06 -1.2583056e-06) to (5.5438199 5.5438199 5.5438199) with tilt (-3.588063e-15 8.5339527e-15 8.2535311e-15) triclinic box = (-1.2583056e-06 -1.2583056e-06 -1.2583056e-06) to (5.5438199 5.5438199 5.5438199) with tilt (-3.588063e-15 8.5339527e-15 8.2555966e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346898 estimated absolute RMS force accuracy = 1.6938177e-05 estimated relative force accuracy = 1.1762913e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018740417 -12.729242 1903781.6 1903781.6 1903781.6 -0.03037965 -0.027597857 0.0044464572 -12.729242 1903781.6 1903781.6 1903781.6 -0.03037965 -0.027597857 0.0044464572 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2586205e-06 -1.2583056e-06 -1.2583056e-06) to (5.5452069 5.5438199 5.5438199) with tilt (-3.588063e-15 8.5339527e-15 8.2555966e-15) triclinic box = (-1.2586205e-06 -1.2586204e-06 -1.2583056e-06) to (5.5452069 5.5452069 5.5438199) with tilt (-3.588063e-15 8.5339527e-15 8.2555966e-15) triclinic box = (-1.2586205e-06 -1.2586204e-06 -1.2586204e-06) to (5.5452069 5.5452069 5.5452069) with tilt (-3.588063e-15 8.5339527e-15 8.2555966e-15) triclinic box = (-1.2586205e-06 -1.2586204e-06 -1.2586204e-06) to (5.5452069 5.5452069 5.5452069) with tilt (-3.5889607e-15 8.5339527e-15 8.2555966e-15) triclinic box = (-1.2586205e-06 -1.2586204e-06 -1.2586204e-06) to (5.5452069 5.5452069 5.5452069) with tilt (-3.5889607e-15 8.5360878e-15 8.2555966e-15) triclinic box = (-1.2586205e-06 -1.2586204e-06 -1.2586204e-06) to (5.5452069 5.5452069 5.5452069) with tilt (-3.5889607e-15 8.5360878e-15 8.257662e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346642 estimated absolute RMS force accuracy = 1.6936416e-05 estimated relative force accuracy = 1.176169e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.001875138 -12.727377 1900217.8 1900217.8 1900217.8 0.014486855 0.0045683999 0.022044546 -12.727377 1900217.8 1900217.8 1900217.8 0.014486855 0.0045683999 0.022044546 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2589353e-06 -1.2586204e-06 -1.2586204e-06) to (5.5465939 5.5452069 5.5452069) with tilt (-3.5889607e-15 8.5360878e-15 8.257662e-15) triclinic box = (-1.2589353e-06 -1.2589353e-06 -1.2586204e-06) to (5.5465939 5.5465939 5.5452069) with tilt (-3.5889607e-15 8.5360878e-15 8.257662e-15) triclinic box = (-1.2589353e-06 -1.2589353e-06 -1.2589353e-06) to (5.5465939 5.5465939 5.5465939) with tilt (-3.5889607e-15 8.5360878e-15 8.257662e-15) triclinic box = (-1.2589353e-06 -1.2589353e-06 -1.2589353e-06) to (5.5465939 5.5465939 5.5465939) with tilt (-3.5898584e-15 8.5360878e-15 8.257662e-15) triclinic box = (-1.2589353e-06 -1.2589353e-06 -1.2589353e-06) to (5.5465939 5.5465939 5.5465939) with tilt (-3.5898584e-15 8.5382229e-15 8.257662e-15) triclinic box = (-1.2589353e-06 -1.2589353e-06 -1.2589353e-06) to (5.5465939 5.5465939 5.5465939) with tilt (-3.5898584e-15 8.5382229e-15 8.2597275e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346387 estimated absolute RMS force accuracy = 1.6934655e-05 estimated relative force accuracy = 1.1760467e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018760758 -12.725487 1896662.4 1896662.4 1896662.4 -0.04923639 -0.058183445 -0.10197655 -12.725487 1896662.4 1896662.4 1896662.4 -0.04923639 -0.058183445 -0.10197655 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2592501e-06 -1.2589353e-06 -1.2589353e-06) to (5.5479809 5.5465939 5.5465939) with tilt (-3.5898584e-15 8.5382229e-15 8.2597275e-15) triclinic box = (-1.2592501e-06 -1.2592501e-06 -1.2589353e-06) to (5.5479809 5.5479809 5.5465939) with tilt (-3.5898584e-15 8.5382229e-15 8.2597275e-15) triclinic box = (-1.2592501e-06 -1.2592501e-06 -1.2592501e-06) to (5.5479809 5.5479809 5.5479809) with tilt (-3.5898584e-15 8.5382229e-15 8.2597275e-15) triclinic box = (-1.2592501e-06 -1.2592501e-06 -1.2592501e-06) to (5.5479809 5.5479809 5.5479809) with tilt (-3.5907561e-15 8.5382229e-15 8.2597275e-15) triclinic box = (-1.2592501e-06 -1.2592501e-06 -1.2592501e-06) to (5.5479809 5.5479809 5.5479809) with tilt (-3.5907561e-15 8.540358e-15 8.2597275e-15) triclinic box = (-1.2592501e-06 -1.2592501e-06 -1.2592501e-06) to (5.5479809 5.5479809 5.5479809) with tilt (-3.5907561e-15 8.540358e-15 8.2617929e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346131 estimated absolute RMS force accuracy = 1.6932897e-05 estimated relative force accuracy = 1.1759246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018727818 -12.723627 1893102.8 1893102.7 1893102.8 -0.030304662 -0.0049956602 -0.031806624 -12.723627 1893102.8 1893102.7 1893102.8 -0.030304662 -0.0049956602 -0.031806624 Loop time of 4.8e-07 on 1 procs for 0 steps with 20 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2595649e-06 -1.2592501e-06 -1.2592501e-06) to (5.5493679 5.5479809 5.5479809) with tilt (-3.5907561e-15 8.540358e-15 8.2617929e-15) triclinic box = (-1.2595649e-06 -1.2595649e-06 -1.2592501e-06) to (5.5493679 5.5493679 5.5479809) with tilt (-3.5907561e-15 8.540358e-15 8.2617929e-15) triclinic box = (-1.2595649e-06 -1.2595649e-06 -1.2595649e-06) to (5.5493679 5.5493679 5.5493679) with tilt (-3.5907561e-15 8.540358e-15 8.2617929e-15) triclinic box = (-1.2595649e-06 -1.2595649e-06 -1.2595649e-06) to (5.5493679 5.5493679 5.5493679) with tilt (-3.5916538e-15 8.540358e-15 8.2617929e-15) triclinic box = (-1.2595649e-06 -1.2595649e-06 -1.2595649e-06) to (5.5493679 5.5493679 5.5493679) with tilt (-3.5916538e-15 8.5424931e-15 8.2617929e-15) triclinic box = (-1.2595649e-06 -1.2595649e-06 -1.2595649e-06) to (5.5493679 5.5493679 5.5493679) with tilt (-3.5916538e-15 8.5424931e-15 8.2638584e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18345876 estimated absolute RMS force accuracy = 1.693114e-05 estimated relative force accuracy = 1.1758026e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018763273 -12.721736 1889561.2 1889561.1 1889561.2 -0.050881963 -0.032892412 -0.035558088 -12.721736 1889561.2 1889561.1 1889561.2 -0.050881963 -0.032892412 -0.035558088 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 2601.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2598797e-06 -1.2595649e-06 -1.2595649e-06) to (5.5507549 5.5493679 5.5493679) with tilt (-3.5916538e-15 8.5424931e-15 8.2638584e-15) triclinic box = (-1.2598797e-06 -1.2598797e-06 -1.2595649e-06) to (5.5507549 5.5507549 5.5493679) with tilt (-3.5916538e-15 8.5424931e-15 8.2638584e-15) triclinic box = (-1.2598797e-06 -1.2598797e-06 -1.2598797e-06) to (5.5507549 5.5507549 5.5507549) with tilt (-3.5916538e-15 8.5424931e-15 8.2638584e-15) triclinic box = (-1.2598797e-06 -1.2598797e-06 -1.2598797e-06) to (5.5507549 5.5507549 5.5507549) with tilt (-3.5925514e-15 8.5424931e-15 8.2638584e-15) triclinic box = (-1.2598797e-06 -1.2598797e-06 -1.2598797e-06) to (5.5507549 5.5507549 5.5507549) with tilt (-3.5925514e-15 8.5446281e-15 8.2638584e-15) triclinic box = (-1.2598797e-06 -1.2598797e-06 -1.2598797e-06) to (5.5507549 5.5507549 5.5507549) with tilt (-3.5925514e-15 8.5446281e-15 8.2659238e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1834562 estimated absolute RMS force accuracy = 1.6929384e-05 estimated relative force accuracy = 1.1756807e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018781559 -12.719861 1886024.8 1886024.9 1886024.8 0.05508583 0.059427717 0.06261905 -12.719861 1886024.8 1886024.9 1886024.8 0.05508583 0.059427717 0.06261905 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 2601.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2601945e-06 -1.2598797e-06 -1.2598797e-06) to (5.5521419 5.5507549 5.5507549) with tilt (-3.5925514e-15 8.5446281e-15 8.2659238e-15) triclinic box = (-1.2601945e-06 -1.2601945e-06 -1.2598797e-06) to (5.5521419 5.5521419 5.5507549) with tilt (-3.5925514e-15 8.5446281e-15 8.2659238e-15) triclinic box = (-1.2601945e-06 -1.2601945e-06 -1.2601945e-06) to (5.5521419 5.5521419 5.5521419) with tilt (-3.5925514e-15 8.5446281e-15 8.2659238e-15) triclinic box = (-1.2601945e-06 -1.2601945e-06 -1.2601945e-06) to (5.5521419 5.5521419 5.5521419) with tilt (-3.5934491e-15 8.5446281e-15 8.2659238e-15) triclinic box = (-1.2601945e-06 -1.2601945e-06 -1.2601945e-06) to (5.5521419 5.5521419 5.5521419) with tilt (-3.5934491e-15 8.5467632e-15 8.2659238e-15) triclinic box = (-1.2601945e-06 -1.2601945e-06 -1.2601945e-06) to (5.5521419 5.5521419 5.5521419) with tilt (-3.5934491e-15 8.5467632e-15 8.2679893e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18345365 estimated absolute RMS force accuracy = 1.6927631e-05 estimated relative force accuracy = 1.1755589e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018784128 -12.71798 1882495.4 1882495.5 1882495.5 0.025969562 0.016487665 0.022256042 -12.71798 1882495.4 1882495.5 1882495.5 0.025969562 0.016487665 0.022256042 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 2592.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2605093e-06 -1.2601945e-06 -1.2601945e-06) to (5.5535288 5.5521419 5.5521419) with tilt (-3.5934491e-15 8.5467632e-15 8.2679893e-15) triclinic box = (-1.2605093e-06 -1.2605093e-06 -1.2601945e-06) to (5.5535288 5.5535288 5.5521419) with tilt (-3.5934491e-15 8.5467632e-15 8.2679893e-15) triclinic box = (-1.2605093e-06 -1.2605093e-06 -1.2605093e-06) to (5.5535288 5.5535288 5.5535288) with tilt (-3.5934491e-15 8.5467632e-15 8.2679893e-15) triclinic box = (-1.2605093e-06 -1.2605093e-06 -1.2605093e-06) to (5.5535288 5.5535288 5.5535288) with tilt (-3.5943468e-15 8.5467632e-15 8.2679893e-15) triclinic box = (-1.2605093e-06 -1.2605093e-06 -1.2605093e-06) to (5.5535288 5.5535288 5.5535288) with tilt (-3.5943468e-15 8.5488983e-15 8.2679893e-15) triclinic box = (-1.2605093e-06 -1.2605093e-06 -1.2605093e-06) to (5.5535288 5.5535288 5.5535288) with tilt (-3.5943468e-15 8.5488983e-15 8.2700547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18345109 estimated absolute RMS force accuracy = 1.6925878e-05 estimated relative force accuracy = 1.1754372e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018803868 -12.716102 1878972.1 1878972.1 1878972.1 -0.012308315 0.018456562 -0.034076047 -12.716102 1878972.1 1878972.1 1878972.1 -0.012308315 0.018456562 -0.034076047 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2608241e-06 -1.2605093e-06 -1.2605093e-06) to (5.5549158 5.5535288 5.5535288) with tilt (-3.5943468e-15 8.5488983e-15 8.2700547e-15) triclinic box = (-1.2608241e-06 -1.2608241e-06 -1.2605093e-06) to (5.5549158 5.5549158 5.5535288) with tilt (-3.5943468e-15 8.5488983e-15 8.2700547e-15) triclinic box = (-1.2608241e-06 -1.2608241e-06 -1.2608241e-06) to (5.5549158 5.5549158 5.5549158) with tilt (-3.5943468e-15 8.5488983e-15 8.2700547e-15) triclinic box = (-1.2608241e-06 -1.2608241e-06 -1.2608241e-06) to (5.5549158 5.5549158 5.5549158) with tilt (-3.5952445e-15 8.5488983e-15 8.2700547e-15) triclinic box = (-1.2608241e-06 -1.2608241e-06 -1.2608241e-06) to (5.5549158 5.5549158 5.5549158) with tilt (-3.5952445e-15 8.5510334e-15 8.2700547e-15) triclinic box = (-1.2608241e-06 -1.2608241e-06 -1.2608241e-06) to (5.5549158 5.5549158 5.5549158) with tilt (-3.5952445e-15 8.5510334e-15 8.2721202e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18344854 estimated absolute RMS force accuracy = 1.6924127e-05 estimated relative force accuracy = 1.1753156e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018857699 -12.714206 1875460.2 1875460.3 1875460.2 0.0080437345 -0.0070461082 0.013750052 -12.714206 1875460.2 1875460.3 1875460.2 0.0080437345 -0.0070461082 0.013750052 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.261139e-06 -1.2608241e-06 -1.2608241e-06) to (5.5563028 5.5549158 5.5549158) with tilt (-3.5952445e-15 8.5510334e-15 8.2721202e-15) triclinic box = (-1.261139e-06 -1.2611389e-06 -1.2608241e-06) to (5.5563028 5.5563028 5.5549158) with tilt (-3.5952445e-15 8.5510334e-15 8.2721202e-15) triclinic box = (-1.261139e-06 -1.2611389e-06 -1.2611389e-06) to (5.5563028 5.5563028 5.5563028) with tilt (-3.5952445e-15 8.5510334e-15 8.2721202e-15) triclinic box = (-1.261139e-06 -1.2611389e-06 -1.2611389e-06) to (5.5563028 5.5563028 5.5563028) with tilt (-3.5961422e-15 8.5510334e-15 8.2721202e-15) triclinic box = (-1.261139e-06 -1.2611389e-06 -1.2611389e-06) to (5.5563028 5.5563028 5.5563028) with tilt (-3.5961422e-15 8.5531685e-15 8.2721202e-15) triclinic box = (-1.261139e-06 -1.2611389e-06 -1.2611389e-06) to (5.5563028 5.5563028 5.5563028) with tilt (-3.5961422e-15 8.5531685e-15 8.2741856e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18344599 estimated absolute RMS force accuracy = 1.6922378e-05 estimated relative force accuracy = 1.1751941e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018833697 -12.712334 1871950.3 1871950.2 1871950.3 -0.03133726 0.020546822 0.0091979268 -12.712334 1871950.3 1871950.2 1871950.3 -0.03133726 0.020546822 0.0091979268 Loop time of 5.71e-07 on 1 procs for 0 steps with 20 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2614538e-06 -1.2611389e-06 -1.2611389e-06) to (5.5576898 5.5563028 5.5563028) with tilt (-3.5961422e-15 8.5531685e-15 8.2741856e-15) triclinic box = (-1.2614538e-06 -1.2614538e-06 -1.2611389e-06) to (5.5576898 5.5576898 5.5563028) with tilt (-3.5961422e-15 8.5531685e-15 8.2741856e-15) triclinic box = (-1.2614538e-06 -1.2614538e-06 -1.2614538e-06) to (5.5576898 5.5576898 5.5576898) with tilt (-3.5961422e-15 8.5531685e-15 8.2741856e-15) triclinic box = (-1.2614538e-06 -1.2614538e-06 -1.2614538e-06) to (5.5576898 5.5576898 5.5576898) with tilt (-3.5970399e-15 8.5531685e-15 8.2741856e-15) triclinic box = (-1.2614538e-06 -1.2614538e-06 -1.2614538e-06) to (5.5576898 5.5576898 5.5576898) with tilt (-3.5970399e-15 8.5553036e-15 8.2741856e-15) triclinic box = (-1.2614538e-06 -1.2614538e-06 -1.2614538e-06) to (5.5576898 5.5576898 5.5576898) with tilt (-3.5970399e-15 8.5553036e-15 8.2762511e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18344344 estimated absolute RMS force accuracy = 1.6920631e-05 estimated relative force accuracy = 1.1750728e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018804948 -12.710443 1868452.3 1868452.3 1868452.2 0.041441385 0.027384599 0.0079034141 -12.710443 1868452.3 1868452.3 1868452.2 0.041441385 0.027384599 0.0079034141 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2617686e-06 -1.2614538e-06 -1.2614538e-06) to (5.5590768 5.5576898 5.5576898) with tilt (-3.5970399e-15 8.5553036e-15 8.2762511e-15) triclinic box = (-1.2617686e-06 -1.2617686e-06 -1.2614538e-06) to (5.5590768 5.5590768 5.5576898) with tilt (-3.5970399e-15 8.5553036e-15 8.2762511e-15) triclinic box = (-1.2617686e-06 -1.2617686e-06 -1.2617686e-06) to (5.5590768 5.5590768 5.5590768) with tilt (-3.5970399e-15 8.5553036e-15 8.2762511e-15) triclinic box = (-1.2617686e-06 -1.2617686e-06 -1.2617686e-06) to (5.5590768 5.5590768 5.5590768) with tilt (-3.5979376e-15 8.5553036e-15 8.2762511e-15) triclinic box = (-1.2617686e-06 -1.2617686e-06 -1.2617686e-06) to (5.5590768 5.5590768 5.5590768) with tilt (-3.5979376e-15 8.5574387e-15 8.2762511e-15) triclinic box = (-1.2617686e-06 -1.2617686e-06 -1.2617686e-06) to (5.5590768 5.5590768 5.5590768) with tilt (-3.5979376e-15 8.5574387e-15 8.2783165e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18344089 estimated absolute RMS force accuracy = 1.6918885e-05 estimated relative force accuracy = 1.1749515e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018797844 -12.708552 1864960.9 1864960.8 1864960.9 0.038996512 0.033285355 0.0412479 -12.708552 1864960.9 1864960.8 1864960.9 0.038996512 0.033285355 0.0412479 Loop time of 5.81e-07 on 1 procs for 0 steps with 20 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2620834e-06 -1.2617686e-06 -1.2617686e-06) to (5.5604638 5.5590768 5.5590768) with tilt (-3.5979376e-15 8.5574387e-15 8.2783165e-15) triclinic box = (-1.2620834e-06 -1.2620834e-06 -1.2617686e-06) to (5.5604638 5.5604638 5.5590768) with tilt (-3.5979376e-15 8.5574387e-15 8.2783165e-15) triclinic box = (-1.2620834e-06 -1.2620834e-06 -1.2620834e-06) to (5.5604638 5.5604638 5.5604638) with tilt (-3.5979376e-15 8.5574387e-15 8.2783165e-15) triclinic box = (-1.2620834e-06 -1.2620834e-06 -1.2620834e-06) to (5.5604638 5.5604638 5.5604638) with tilt (-3.5988353e-15 8.5574387e-15 8.2783165e-15) triclinic box = (-1.2620834e-06 -1.2620834e-06 -1.2620834e-06) to (5.5604638 5.5604638 5.5604638) with tilt (-3.5988353e-15 8.5595738e-15 8.2783165e-15) triclinic box = (-1.2620834e-06 -1.2620834e-06 -1.2620834e-06) to (5.5604638 5.5604638 5.5604638) with tilt (-3.5988353e-15 8.5595738e-15 8.280382e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18343834 estimated absolute RMS force accuracy = 1.691714e-05 estimated relative force accuracy = 1.1748304e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018827646 -12.706668 1861474.9 1861475 1861474.9 0.037951905 0.013837252 0.039764897 -12.706668 1861474.9 1861475 1861474.9 0.037951905 0.013837252 0.039764897 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51652 ave 51652 max 51652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51652 Ave neighs/atom = 2582.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2623982e-06 -1.2620834e-06 -1.2620834e-06) to (5.5618508 5.5604638 5.5604638) with tilt (-3.5988353e-15 8.5595738e-15 8.280382e-15) triclinic box = (-1.2623982e-06 -1.2623982e-06 -1.2620834e-06) to (5.5618508 5.5618508 5.5604638) with tilt (-3.5988353e-15 8.5595738e-15 8.280382e-15) triclinic box = (-1.2623982e-06 -1.2623982e-06 -1.2623982e-06) to (5.5618508 5.5618508 5.5618508) with tilt (-3.5988353e-15 8.5595738e-15 8.280382e-15) triclinic box = (-1.2623982e-06 -1.2623982e-06 -1.2623982e-06) to (5.5618508 5.5618508 5.5618508) with tilt (-3.599733e-15 8.5595738e-15 8.280382e-15) triclinic box = (-1.2623982e-06 -1.2623982e-06 -1.2623982e-06) to (5.5618508 5.5618508 5.5618508) with tilt (-3.599733e-15 8.5617089e-15 8.280382e-15) triclinic box = (-1.2623982e-06 -1.2623982e-06 -1.2623982e-06) to (5.5618508 5.5618508 5.5618508) with tilt (-3.599733e-15 8.5617089e-15 8.2824474e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18343579 estimated absolute RMS force accuracy = 1.6915397e-05 estimated relative force accuracy = 1.1747093e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.001882627 -12.704783 1857994.5 1857994.5 1857994.5 -0.02237834 -0.058132581 -0.026631254 -12.704783 1857994.5 1857994.5 1857994.5 -0.02237834 -0.058132581 -0.026631254 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51652 ave 51652 max 51652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51652 Ave neighs/atom = 2582.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.262713e-06 -1.2623982e-06 -1.2623982e-06) to (5.5632378 5.5618508 5.5618508) with tilt (-3.599733e-15 8.5617089e-15 8.2824474e-15) triclinic box = (-1.262713e-06 -1.262713e-06 -1.2623982e-06) to (5.5632378 5.5632378 5.5618508) with tilt (-3.599733e-15 8.5617089e-15 8.2824474e-15) triclinic box = (-1.262713e-06 -1.262713e-06 -1.262713e-06) to (5.5632378 5.5632378 5.5632378) with tilt (-3.599733e-15 8.5617089e-15 8.2824474e-15) triclinic box = (-1.262713e-06 -1.262713e-06 -1.262713e-06) to (5.5632378 5.5632378 5.5632378) with tilt (-3.6006306e-15 8.5617089e-15 8.2824474e-15) triclinic box = (-1.262713e-06 -1.262713e-06 -1.262713e-06) to (5.5632378 5.5632378 5.5632378) with tilt (-3.6006306e-15 8.5638439e-15 8.2824474e-15) triclinic box = (-1.262713e-06 -1.262713e-06 -1.262713e-06) to (5.5632378 5.5632378 5.5632378) with tilt (-3.6006306e-15 8.5638439e-15 8.2845129e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18343324 estimated absolute RMS force accuracy = 1.6913656e-05 estimated relative force accuracy = 1.1745884e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018804698 -12.702889 1854523 1854523 1854522.9 -0.043240585 -0.046073597 -0.050900149 -12.702889 1854523 1854523 1854522.9 -0.043240585 -0.046073597 -0.050900149 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51460 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 2573 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2630278e-06 -1.262713e-06 -1.262713e-06) to (5.5646248 5.5632378 5.5632378) with tilt (-3.6006306e-15 8.5638439e-15 8.2845129e-15) triclinic box = (-1.2630278e-06 -1.2630278e-06 -1.262713e-06) to (5.5646248 5.5646248 5.5632378) with tilt (-3.6006306e-15 8.5638439e-15 8.2845129e-15) triclinic box = (-1.2630278e-06 -1.2630278e-06 -1.2630278e-06) to (5.5646248 5.5646248 5.5646248) with tilt (-3.6006306e-15 8.5638439e-15 8.2845129e-15) triclinic box = (-1.2630278e-06 -1.2630278e-06 -1.2630278e-06) to (5.5646248 5.5646248 5.5646248) with tilt (-3.6015283e-15 8.5638439e-15 8.2845129e-15) triclinic box = (-1.2630278e-06 -1.2630278e-06 -1.2630278e-06) to (5.5646248 5.5646248 5.5646248) with tilt (-3.6015283e-15 8.565979e-15 8.2845129e-15) triclinic box = (-1.2630278e-06 -1.2630278e-06 -1.2630278e-06) to (5.5646248 5.5646248 5.5646248) with tilt (-3.6015283e-15 8.565979e-15 8.2865783e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18343069 estimated absolute RMS force accuracy = 1.6911916e-05 estimated relative force accuracy = 1.1744676e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018812323 -12.70099 1851059.9 1851059.9 1851059.9 -0.058353967 -0.037500037 -0.041960697 -12.70099 1851059.9 1851059.9 1851059.9 -0.058353967 -0.037500037 -0.041960697 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51460 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 2573 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2633426e-06 -1.2630278e-06 -1.2630278e-06) to (5.5660118 5.5646248 5.5646248) with tilt (-3.6015283e-15 8.565979e-15 8.2865783e-15) triclinic box = (-1.2633426e-06 -1.2633426e-06 -1.2630278e-06) to (5.5660118 5.5660118 5.5646248) with tilt (-3.6015283e-15 8.565979e-15 8.2865783e-15) triclinic box = (-1.2633426e-06 -1.2633426e-06 -1.2633426e-06) to (5.5660118 5.5660118 5.5660118) with tilt (-3.6015283e-15 8.565979e-15 8.2865783e-15) triclinic box = (-1.2633426e-06 -1.2633426e-06 -1.2633426e-06) to (5.5660118 5.5660118 5.5660118) with tilt (-3.602426e-15 8.565979e-15 8.2865783e-15) triclinic box = (-1.2633426e-06 -1.2633426e-06 -1.2633426e-06) to (5.5660118 5.5660118 5.5660118) with tilt (-3.602426e-15 8.5681141e-15 8.2865783e-15) triclinic box = (-1.2633426e-06 -1.2633426e-06 -1.2633426e-06) to (5.5660118 5.5660118 5.5660118) with tilt (-3.602426e-15 8.5681141e-15 8.2886438e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18342815 estimated absolute RMS force accuracy = 1.6910178e-05 estimated relative force accuracy = 1.1743468e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018857053 -12.6991 1847602.1 1847602.1 1847602.1 0.02269908 0.019687452 0.014400816 -12.6991 1847602.1 1847602.1 1847602.1 0.02269908 0.019687452 0.014400816 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51460 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 2573 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2636575e-06 -1.2633426e-06 -1.2633426e-06) to (5.5673988 5.5660118 5.5660118) with tilt (-3.602426e-15 8.5681141e-15 8.2886438e-15) triclinic box = (-1.2636575e-06 -1.2636574e-06 -1.2633426e-06) to (5.5673988 5.5673988 5.5660118) with tilt (-3.602426e-15 8.5681141e-15 8.2886438e-15) triclinic box = (-1.2636575e-06 -1.2636574e-06 -1.2636574e-06) to (5.5673988 5.5673988 5.5673988) with tilt (-3.602426e-15 8.5681141e-15 8.2886438e-15) triclinic box = (-1.2636575e-06 -1.2636574e-06 -1.2636574e-06) to (5.5673988 5.5673988 5.5673988) with tilt (-3.6033237e-15 8.5681141e-15 8.2886438e-15) triclinic box = (-1.2636575e-06 -1.2636574e-06 -1.2636574e-06) to (5.5673988 5.5673988 5.5673988) with tilt (-3.6033237e-15 8.5702492e-15 8.2886438e-15) triclinic box = (-1.2636575e-06 -1.2636574e-06 -1.2636574e-06) to (5.5673988 5.5673988 5.5673988) with tilt (-3.6033237e-15 8.5702492e-15 8.2907092e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1834256 estimated absolute RMS force accuracy = 1.6908441e-05 estimated relative force accuracy = 1.1742262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018854402 -12.697212 1844149.7 1844149.7 1844149.7 0.0059784794 0.039237102 0.020858052 -12.697212 1844149.7 1844149.7 1844149.7 0.0059784794 0.039237102 0.020858052 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51460 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 2573 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2639723e-06 -1.2636574e-06 -1.2636574e-06) to (5.5687858 5.5673988 5.5673988) with tilt (-3.6033237e-15 8.5702492e-15 8.2907092e-15) triclinic box = (-1.2639723e-06 -1.2639723e-06 -1.2636574e-06) to (5.5687858 5.5687858 5.5673988) with tilt (-3.6033237e-15 8.5702492e-15 8.2907092e-15) triclinic box = (-1.2639723e-06 -1.2639723e-06 -1.2639723e-06) to (5.5687858 5.5687858 5.5687858) with tilt (-3.6033237e-15 8.5702492e-15 8.2907092e-15) triclinic box = (-1.2639723e-06 -1.2639723e-06 -1.2639723e-06) to (5.5687858 5.5687858 5.5687858) with tilt (-3.6042214e-15 8.5702492e-15 8.2907092e-15) triclinic box = (-1.2639723e-06 -1.2639723e-06 -1.2639723e-06) to (5.5687858 5.5687858 5.5687858) with tilt (-3.6042214e-15 8.5723843e-15 8.2907092e-15) triclinic box = (-1.2639723e-06 -1.2639723e-06 -1.2639723e-06) to (5.5687858 5.5687858 5.5687858) with tilt (-3.6042214e-15 8.5723843e-15 8.2927747e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18342305 estimated absolute RMS force accuracy = 1.6906706e-05 estimated relative force accuracy = 1.1741057e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018781291 -12.695312 1840707.1 1840707 1840707.1 -0.014996739 0.021584351 -0.0013996676 -12.695312 1840707.1 1840707 1840707.1 -0.014996739 0.021584351 -0.0013996676 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2642871e-06 -1.2639723e-06 -1.2639723e-06) to (5.5701728 5.5687858 5.5687858) with tilt (-3.6042214e-15 8.5723843e-15 8.2927747e-15) triclinic box = (-1.2642871e-06 -1.2642871e-06 -1.2639723e-06) to (5.5701728 5.5701728 5.5687858) with tilt (-3.6042214e-15 8.5723843e-15 8.2927747e-15) triclinic box = (-1.2642871e-06 -1.2642871e-06 -1.2642871e-06) to (5.5701728 5.5701728 5.5701728) with tilt (-3.6042214e-15 8.5723843e-15 8.2927747e-15) triclinic box = (-1.2642871e-06 -1.2642871e-06 -1.2642871e-06) to (5.5701728 5.5701728 5.5701728) with tilt (-3.6051191e-15 8.5723843e-15 8.2927747e-15) triclinic box = (-1.2642871e-06 -1.2642871e-06 -1.2642871e-06) to (5.5701728 5.5701728 5.5701728) with tilt (-3.6051191e-15 8.5745194e-15 8.2927747e-15) triclinic box = (-1.2642871e-06 -1.2642871e-06 -1.2642871e-06) to (5.5701728 5.5701728 5.5701728) with tilt (-3.6051191e-15 8.5745194e-15 8.2948401e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18342051 estimated absolute RMS force accuracy = 1.6904972e-05 estimated relative force accuracy = 1.1739853e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018840985 -12.693409 1837272 1837272 1837271.9 -0.0098118921 -0.021105052 0.0067091783 -12.693409 1837272 1837272 1837271.9 -0.0098118921 -0.021105052 0.0067091783 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2646019e-06 -1.2642871e-06 -1.2642871e-06) to (5.5715598 5.5701728 5.5701728) with tilt (-3.6051191e-15 8.5745194e-15 8.2948401e-15) triclinic box = (-1.2646019e-06 -1.2646019e-06 -1.2642871e-06) to (5.5715598 5.5715598 5.5701728) with tilt (-3.6051191e-15 8.5745194e-15 8.2948401e-15) triclinic box = (-1.2646019e-06 -1.2646019e-06 -1.2646019e-06) to (5.5715598 5.5715598 5.5715598) with tilt (-3.6051191e-15 8.5745194e-15 8.2948401e-15) triclinic box = (-1.2646019e-06 -1.2646019e-06 -1.2646019e-06) to (5.5715598 5.5715598 5.5715598) with tilt (-3.6060168e-15 8.5745194e-15 8.2948401e-15) triclinic box = (-1.2646019e-06 -1.2646019e-06 -1.2646019e-06) to (5.5715598 5.5715598 5.5715598) with tilt (-3.6060168e-15 8.5766545e-15 8.2948401e-15) triclinic box = (-1.2646019e-06 -1.2646019e-06 -1.2646019e-06) to (5.5715598 5.5715598 5.5715598) with tilt (-3.6060168e-15 8.5766545e-15 8.2969056e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341796 estimated absolute RMS force accuracy = 1.690324e-05 estimated relative force accuracy = 1.1738651e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018848616 -12.691521 1833840.2 1833840.2 1833840.2 0.019398452 0.05284323 0.028774369 -12.691521 1833840.2 1833840.2 1833840.2 0.019398452 0.05284323 0.028774369 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2649167e-06 -1.2646019e-06 -1.2646019e-06) to (5.5729468 5.5715598 5.5715598) with tilt (-3.6060168e-15 8.5766545e-15 8.2969056e-15) triclinic box = (-1.2649167e-06 -1.2649167e-06 -1.2646019e-06) to (5.5729468 5.5729468 5.5715598) with tilt (-3.6060168e-15 8.5766545e-15 8.2969056e-15) triclinic box = (-1.2649167e-06 -1.2649167e-06 -1.2649167e-06) to (5.5729468 5.5729468 5.5729468) with tilt (-3.6060168e-15 8.5766545e-15 8.2969056e-15) triclinic box = (-1.2649167e-06 -1.2649167e-06 -1.2649167e-06) to (5.5729468 5.5729468 5.5729468) with tilt (-3.6069145e-15 8.5766545e-15 8.2969056e-15) triclinic box = (-1.2649167e-06 -1.2649167e-06 -1.2649167e-06) to (5.5729468 5.5729468 5.5729468) with tilt (-3.6069145e-15 8.5787896e-15 8.2969056e-15) triclinic box = (-1.2649167e-06 -1.2649167e-06 -1.2649167e-06) to (5.5729468 5.5729468 5.5729468) with tilt (-3.6069145e-15 8.5787896e-15 8.298971e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341542 estimated absolute RMS force accuracy = 1.690151e-05 estimated relative force accuracy = 1.1737449e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018802782 -12.689619 1830417.3 1830417.3 1830417.3 0.041843254 0.035435507 0.027381209 -12.689619 1830417.3 1830417.3 1830417.3 0.041843254 0.035435507 0.027381209 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2652315e-06 -1.2649167e-06 -1.2649167e-06) to (5.5743338 5.5729468 5.5729468) with tilt (-3.6069145e-15 8.5787896e-15 8.298971e-15) triclinic box = (-1.2652315e-06 -1.2652315e-06 -1.2649167e-06) to (5.5743338 5.5743338 5.5729468) with tilt (-3.6069145e-15 8.5787896e-15 8.298971e-15) triclinic box = (-1.2652315e-06 -1.2652315e-06 -1.2652315e-06) to (5.5743338 5.5743338 5.5743338) with tilt (-3.6069145e-15 8.5787896e-15 8.298971e-15) triclinic box = (-1.2652315e-06 -1.2652315e-06 -1.2652315e-06) to (5.5743338 5.5743338 5.5743338) with tilt (-3.6078122e-15 8.5787896e-15 8.298971e-15) triclinic box = (-1.2652315e-06 -1.2652315e-06 -1.2652315e-06) to (5.5743338 5.5743338 5.5743338) with tilt (-3.6078122e-15 8.5809247e-15 8.298971e-15) triclinic box = (-1.2652315e-06 -1.2652315e-06 -1.2652315e-06) to (5.5743338 5.5743338 5.5743338) with tilt (-3.6078122e-15 8.5809247e-15 8.3010365e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341287 estimated absolute RMS force accuracy = 1.6899781e-05 estimated relative force accuracy = 1.1736248e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018851376 -12.68771 1827005.2 1827005.2 1827005.2 -0.015101292 0.027135511 0.0071379474 -12.68771 1827005.2 1827005.2 1827005.2 -0.015101292 0.027135511 0.0071379474 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2655463e-06 -1.2652315e-06 -1.2652315e-06) to (5.5757208 5.5743338 5.5743338) with tilt (-3.6078122e-15 8.5809247e-15 8.3010365e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2652315e-06) to (5.5757208 5.5757208 5.5743338) with tilt (-3.6078122e-15 8.5809247e-15 8.3010365e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6078122e-15 8.5809247e-15 8.3010365e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5809247e-15 8.3010365e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5830598e-15 8.3010365e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5830598e-15 8.3031019e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341033 estimated absolute RMS force accuracy = 1.6898053e-05 estimated relative force accuracy = 1.1735049e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 603 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0.0018881385 -12.685831 1823594.8 1823594.8 1823594.8 0.023806613 0.0029701614 0.0092548895 -12.685831 1823594.8 1823594.8 1823594.8 0.023806613 0.0029701614 0.0092548895 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1823594.7800378503744 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5830598e-15 8.3031019e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5830598e-15 8.3031019e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5830598e-15 8.3031019e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5830598e-15 8.3031019e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5830598e-15 8.3031019e-15) triclinic box = (-1.2655463e-06 -1.2655463e-06 -1.2655463e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.6087098e-15 8.5830598e-15 8.3031019e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341033 estimated absolute RMS force accuracy = 1.6898053e-05 estimated relative force accuracy = 1.1735049e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 603 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 603 0 -12.685831 1823594.8 1823594.8 1823594.8 0.023806613 0.0029701601 0.0092548909 -12.685831 1823594.8 1823594.8 1823594.8 0.023806613 0.0029701601 0.0092548909 605 0 -12.685831 1823594.8 1823594.8 1823594.8 0.028060909 0.0028988449 0.016334495 -12.685831 1823594.8 1823594.8 1823594.8 0.028060909 0.0028988449 0.016334495 Loop time of 0.072169 on 1 procs for 2 steps with 20 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.6858306228999 -12.6858306757407 -12.6858306757407 Force two-norm initial, final = 341.72909 341.72909 Force max component initial, final = 197.29739 197.29738 Final line search alpha, max atom move = 1.9334758e-12 3.8146973e-10 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063078 | 0.063078 | 0.063078 | 0.0 | 87.40 Bond | 1.4581e-05 | 1.4581e-05 | 1.4581e-05 | 0.0 | 0.02 Kspace | 0.00020407 | 0.00020407 | 0.00020407 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037098 | 0.0037098 | 0.0037098 | 0.0 | 5.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.31e-06 | 9.31e-06 | 9.31e-06 | 0.0 | 0.01 Other | | 0.005153 | | | 7.14 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341033 estimated absolute RMS force accuracy = 1.6898053e-05 estimated relative force accuracy = 1.1735049e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 605 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 605 0.0018884759 -12.685831 1823594.8 1823594.8 1823594.8 0.028061183 0.0028987601 0.016334403 -12.685831 1823594.8 1823594.8 1823594.8 0.028061183 0.0028987601 0.016334403 606 0.0018439224 -12.685831 1823594.7 1823594.7 1823594.7 -0.0060714776 -0.003759251 0.0073696482 -12.685831 1823594.7 1823594.7 1823594.7 -0.0060714776 -0.003759251 0.0073696482 Loop time of 0.00521669 on 1 procs for 1 steps with 20 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.6858306757385 -12.6858306757385 -12.6858306933113 Force two-norm initial, final = 0.010001242 0.0097199415 Force max component initial, final = 0.0018884759 0.0018439224 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0048581 | 0.0048581 | 0.0048581 | 0.0 | 93.13 Bond | 9.32e-07 | 9.32e-07 | 9.32e-07 | 0.0 | 0.02 Kspace | 1.4747e-05 | 1.4747e-05 | 1.4747e-05 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029834 | 0.00029834 | 0.00029834 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.456e-05 | | | 0.85 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 27 =========================== Changing box ... triclinic box = (-1.2634513e-06 -1.2698003e-06 -1.2698003e-06) to (5.5478422 5.5757208 5.5757208) with tilt (-3.4976414e-15 8.5969169e-15 8.3462801e-15) triclinic box = (-1.2634513e-06 -1.2634513e-06 -1.2698003e-06) to (5.5478422 5.5478422 5.5757208) with tilt (-3.4976414e-15 8.5969169e-15 8.3462801e-15) triclinic box = (-1.2634513e-06 -1.2634513e-06 -1.2634513e-06) to (5.5478422 5.5478422 5.5478422) with tilt (-3.4976414e-15 8.5969169e-15 8.3462801e-15) triclinic box = (-1.2634513e-06 -1.2634513e-06 -1.2634513e-06) to (5.5478422 5.5478422 5.5478422) with tilt (-3.4801532e-15 8.5969169e-15 8.3462801e-15) triclinic box = (-1.2634513e-06 -1.2634513e-06 -1.2634513e-06) to (5.5478422 5.5478422 5.5478422) with tilt (-3.4801532e-15 8.5539323e-15 8.3462801e-15) triclinic box = (-1.2634513e-06 -1.2634513e-06 -1.2634513e-06) to (5.5478422 5.5478422 5.5478422) with tilt (-3.4801532e-15 8.5539323e-15 8.3045487e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18346157 estimated absolute RMS force accuracy = 1.6933073e-05 estimated relative force accuracy = 1.1759368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018279838 -12.723812 1893457.8 1893457.8 1893457.8 0.0091193666 0.023289343 0.020728899 -12.723812 1893457.8 1893457.8 1893457.8 0.0091193666 0.023289343 0.020728899 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 2606.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2637687e-06 -1.2634513e-06 -1.2634513e-06) to (5.5492361 5.5478422 5.5478422) with tilt (-3.4801532e-15 8.5539323e-15 8.3045487e-15) triclinic box = (-1.2637687e-06 -1.2637687e-06 -1.2634513e-06) to (5.5492361 5.5492361 5.5478422) with tilt (-3.4801532e-15 8.5539323e-15 8.3045487e-15) triclinic box = (-1.2637687e-06 -1.2637687e-06 -1.2637687e-06) to (5.5492361 5.5492361 5.5492361) with tilt (-3.4801532e-15 8.5539323e-15 8.3045487e-15) triclinic box = (-1.2637687e-06 -1.2637687e-06 -1.2637687e-06) to (5.5492361 5.5492361 5.5492361) with tilt (-3.4810276e-15 8.5539323e-15 8.3045487e-15) triclinic box = (-1.2637687e-06 -1.2637687e-06 -1.2637687e-06) to (5.5492361 5.5492361 5.5492361) with tilt (-3.4810276e-15 8.5560816e-15 8.3045487e-15) triclinic box = (-1.2637687e-06 -1.2637687e-06 -1.2637687e-06) to (5.5492361 5.5492361 5.5492361) with tilt (-3.4810276e-15 8.5560816e-15 8.3066353e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183459 estimated absolute RMS force accuracy = 1.6931307e-05 estimated relative force accuracy = 1.1758142e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018318661 -12.721914 1889897.4 1889897.4 1889897.4 0.033656064 0.034244883 0.047066863 -12.721914 1889897.4 1889897.4 1889897.4 0.033656064 0.034244883 0.047066863 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 2601.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2640862e-06 -1.2637687e-06 -1.2637687e-06) to (5.55063 5.5492361 5.5492361) with tilt (-3.4810276e-15 8.5560816e-15 8.3066353e-15) triclinic box = (-1.2640862e-06 -1.2640862e-06 -1.2637687e-06) to (5.55063 5.55063 5.5492361) with tilt (-3.4810276e-15 8.5560816e-15 8.3066353e-15) triclinic box = (-1.2640862e-06 -1.2640862e-06 -1.2640862e-06) to (5.55063 5.55063 5.55063) with tilt (-3.4810276e-15 8.5560816e-15 8.3066353e-15) triclinic box = (-1.2640862e-06 -1.2640862e-06 -1.2640862e-06) to (5.55063 5.55063 5.55063) with tilt (-3.481902e-15 8.5560816e-15 8.3066353e-15) triclinic box = (-1.2640862e-06 -1.2640862e-06 -1.2640862e-06) to (5.55063 5.55063 5.55063) with tilt (-3.481902e-15 8.5582308e-15 8.3066353e-15) triclinic box = (-1.2640862e-06 -1.2640862e-06 -1.2640862e-06) to (5.55063 5.55063 5.55063) with tilt (-3.481902e-15 8.5582308e-15 8.3087218e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18345643 estimated absolute RMS force accuracy = 1.6929542e-05 estimated relative force accuracy = 1.1756916e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018325662 -12.72003 1886343.6 1886343.6 1886343.6 0.031606441 0.0034623094 -0.0075364302 -12.72003 1886343.6 1886343.6 1886343.6 0.031606441 0.0034623094 -0.0075364302 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 2601.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2644036e-06 -1.2640862e-06 -1.2640862e-06) to (5.552024 5.55063 5.55063) with tilt (-3.481902e-15 8.5582308e-15 8.3087218e-15) triclinic box = (-1.2644036e-06 -1.2644036e-06 -1.2640862e-06) to (5.552024 5.552024 5.55063) with tilt (-3.481902e-15 8.5582308e-15 8.3087218e-15) triclinic box = (-1.2644036e-06 -1.2644036e-06 -1.2644036e-06) to (5.552024 5.552024 5.552024) with tilt (-3.481902e-15 8.5582308e-15 8.3087218e-15) triclinic box = (-1.2644036e-06 -1.2644036e-06 -1.2644036e-06) to (5.552024 5.552024 5.552024) with tilt (-3.4827764e-15 8.5582308e-15 8.3087218e-15) triclinic box = (-1.2644036e-06 -1.2644036e-06 -1.2644036e-06) to (5.552024 5.552024 5.552024) with tilt (-3.4827764e-15 8.56038e-15 8.3087218e-15) triclinic box = (-1.2644036e-06 -1.2644036e-06 -1.2644036e-06) to (5.552024 5.552024 5.552024) with tilt (-3.4827764e-15 8.56038e-15 8.3108084e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18345386 estimated absolute RMS force accuracy = 1.692778e-05 estimated relative force accuracy = 1.1755692e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018335819 -12.718138 1882795.4 1882795.4 1882795.4 -0.033222848 -0.022789601 -0.049636804 -12.718138 1882795.4 1882795.4 1882795.4 -0.033222848 -0.022789601 -0.049636804 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 2592.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2647211e-06 -1.2644036e-06 -1.2644036e-06) to (5.5534179 5.552024 5.552024) with tilt (-3.4827764e-15 8.56038e-15 8.3108084e-15) triclinic box = (-1.2647211e-06 -1.2647211e-06 -1.2644036e-06) to (5.5534179 5.5534179 5.552024) with tilt (-3.4827764e-15 8.56038e-15 8.3108084e-15) triclinic box = (-1.2647211e-06 -1.2647211e-06 -1.2647211e-06) to (5.5534179 5.5534179 5.5534179) with tilt (-3.4827764e-15 8.56038e-15 8.3108084e-15) triclinic box = (-1.2647211e-06 -1.2647211e-06 -1.2647211e-06) to (5.5534179 5.5534179 5.5534179) with tilt (-3.4836509e-15 8.56038e-15 8.3108084e-15) triclinic box = (-1.2647211e-06 -1.2647211e-06 -1.2647211e-06) to (5.5534179 5.5534179 5.5534179) with tilt (-3.4836509e-15 8.5625293e-15 8.3108084e-15) triclinic box = (-1.2647211e-06 -1.2647211e-06 -1.2647211e-06) to (5.5534179 5.5534179 5.5534179) with tilt (-3.4836509e-15 8.5625293e-15 8.312895e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1834513 estimated absolute RMS force accuracy = 1.6926018e-05 estimated relative force accuracy = 1.1754469e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018373736 -12.716253 1879251.7 1879251.7 1879251.8 -0.014845984 -0.011274108 -0.021532945 -12.716253 1879251.7 1879251.7 1879251.8 -0.014845984 -0.011274108 -0.021532945 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 2592.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2650385e-06 -1.2647211e-06 -1.2647211e-06) to (5.5548118 5.5534179 5.5534179) with tilt (-3.4836509e-15 8.5625293e-15 8.312895e-15) triclinic box = (-1.2650385e-06 -1.2650385e-06 -1.2647211e-06) to (5.5548118 5.5548118 5.5534179) with tilt (-3.4836509e-15 8.5625293e-15 8.312895e-15) triclinic box = (-1.2650385e-06 -1.2650385e-06 -1.2650385e-06) to (5.5548118 5.5548118 5.5548118) with tilt (-3.4836509e-15 8.5625293e-15 8.312895e-15) triclinic box = (-1.2650385e-06 -1.2650385e-06 -1.2650385e-06) to (5.5548118 5.5548118 5.5548118) with tilt (-3.4845253e-15 8.5625293e-15 8.312895e-15) triclinic box = (-1.2650385e-06 -1.2650385e-06 -1.2650385e-06) to (5.5548118 5.5548118 5.5548118) with tilt (-3.4845253e-15 8.5646785e-15 8.312895e-15) triclinic box = (-1.2650385e-06 -1.2650385e-06 -1.2650385e-06) to (5.5548118 5.5548118 5.5548118) with tilt (-3.4845253e-15 8.5646785e-15 8.3149815e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18344873 estimated absolute RMS force accuracy = 1.6924259e-05 estimated relative force accuracy = 1.1753247e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018404631 -12.714349 1875723.1 1875723.1 1875723.1 0.0089026379 0.039516759 0.031647056 -12.714349 1875723.1 1875723.1 1875723.1 0.0089026379 0.039516759 0.031647056 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.265356e-06 -1.2650385e-06 -1.2650385e-06) to (5.5562058 5.5548118 5.5548118) with tilt (-3.4845253e-15 8.5646785e-15 8.3149815e-15) triclinic box = (-1.265356e-06 -1.265356e-06 -1.2650385e-06) to (5.5562058 5.5562058 5.5548118) with tilt (-3.4845253e-15 8.5646785e-15 8.3149815e-15) triclinic box = (-1.265356e-06 -1.265356e-06 -1.265356e-06) to (5.5562058 5.5562058 5.5562058) with tilt (-3.4845253e-15 8.5646785e-15 8.3149815e-15) triclinic box = (-1.265356e-06 -1.265356e-06 -1.265356e-06) to (5.5562058 5.5562058 5.5562058) with tilt (-3.4853997e-15 8.5646785e-15 8.3149815e-15) triclinic box = (-1.265356e-06 -1.265356e-06 -1.265356e-06) to (5.5562058 5.5562058 5.5562058) with tilt (-3.4853997e-15 8.5668277e-15 8.3149815e-15) triclinic box = (-1.265356e-06 -1.265356e-06 -1.265356e-06) to (5.5562058 5.5562058 5.5562058) with tilt (-3.4853997e-15 8.5668277e-15 8.3170681e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18344617 estimated absolute RMS force accuracy = 1.6922501e-05 estimated relative force accuracy = 1.1752026e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018387146 -12.712465 1872195.9 1872195.9 1872195.9 0.03125223 -0.029321765 0.023312449 -12.712465 1872195.9 1872195.9 1872195.9 0.03125223 -0.029321765 0.023312449 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2656734e-06 -1.265356e-06 -1.265356e-06) to (5.5575997 5.5562058 5.5562058) with tilt (-3.4853997e-15 8.5668277e-15 8.3170681e-15) triclinic box = (-1.2656734e-06 -1.2656734e-06 -1.265356e-06) to (5.5575997 5.5575997 5.5562058) with tilt (-3.4853997e-15 8.5668277e-15 8.3170681e-15) triclinic box = (-1.2656734e-06 -1.2656734e-06 -1.2656734e-06) to (5.5575997 5.5575997 5.5575997) with tilt (-3.4853997e-15 8.5668277e-15 8.3170681e-15) triclinic box = (-1.2656734e-06 -1.2656734e-06 -1.2656734e-06) to (5.5575997 5.5575997 5.5575997) with tilt (-3.4862741e-15 8.5668277e-15 8.3170681e-15) triclinic box = (-1.2656734e-06 -1.2656734e-06 -1.2656734e-06) to (5.5575997 5.5575997 5.5575997) with tilt (-3.4862741e-15 8.5689769e-15 8.3170681e-15) triclinic box = (-1.2656734e-06 -1.2656734e-06 -1.2656734e-06) to (5.5575997 5.5575997 5.5575997) with tilt (-3.4862741e-15 8.5689769e-15 8.3191547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18344361 estimated absolute RMS force accuracy = 1.6920744e-05 estimated relative force accuracy = 1.1750806e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018360365 -12.710567 1868679.2 1868679.2 1868679.2 0.038451718 -0.010972334 0.0338633 -12.710567 1868679.2 1868679.2 1868679.2 0.038451718 -0.010972334 0.0338633 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2659909e-06 -1.2656734e-06 -1.2656734e-06) to (5.5589936 5.5575997 5.5575997) with tilt (-3.4862741e-15 8.5689769e-15 8.3191547e-15) triclinic box = (-1.2659909e-06 -1.2659909e-06 -1.2656734e-06) to (5.5589936 5.5589936 5.5575997) with tilt (-3.4862741e-15 8.5689769e-15 8.3191547e-15) triclinic box = (-1.2659909e-06 -1.2659909e-06 -1.2659909e-06) to (5.5589936 5.5589936 5.5589936) with tilt (-3.4862741e-15 8.5689769e-15 8.3191547e-15) triclinic box = (-1.2659909e-06 -1.2659909e-06 -1.2659909e-06) to (5.5589936 5.5589936 5.5589936) with tilt (-3.4871485e-15 8.5689769e-15 8.3191547e-15) triclinic box = (-1.2659909e-06 -1.2659909e-06 -1.2659909e-06) to (5.5589936 5.5589936 5.5589936) with tilt (-3.4871485e-15 8.5711262e-15 8.3191547e-15) triclinic box = (-1.2659909e-06 -1.2659909e-06 -1.2659909e-06) to (5.5589936 5.5589936 5.5589936) with tilt (-3.4871485e-15 8.5711262e-15 8.3212412e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18344104 estimated absolute RMS force accuracy = 1.6918989e-05 estimated relative force accuracy = 1.1749588e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018352144 -12.708665 1865170 1865170.1 1865170 -0.046650197 0.021069289 0.0074283681 -12.708665 1865170 1865170.1 1865170 -0.046650197 0.021069289 0.0074283681 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 2587.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2663083e-06 -1.2659909e-06 -1.2659909e-06) to (5.5603875 5.5589936 5.5589936) with tilt (-3.4871485e-15 8.5711262e-15 8.3212412e-15) triclinic box = (-1.2663083e-06 -1.2663083e-06 -1.2659909e-06) to (5.5603875 5.5603875 5.5589936) with tilt (-3.4871485e-15 8.5711262e-15 8.3212412e-15) triclinic box = (-1.2663083e-06 -1.2663083e-06 -1.2663083e-06) to (5.5603875 5.5603875 5.5603875) with tilt (-3.4871485e-15 8.5711262e-15 8.3212412e-15) triclinic box = (-1.2663083e-06 -1.2663083e-06 -1.2663083e-06) to (5.5603875 5.5603875 5.5603875) with tilt (-3.4880229e-15 8.5711262e-15 8.3212412e-15) triclinic box = (-1.2663083e-06 -1.2663083e-06 -1.2663083e-06) to (5.5603875 5.5603875 5.5603875) with tilt (-3.4880229e-15 8.5732754e-15 8.3212412e-15) triclinic box = (-1.2663083e-06 -1.2663083e-06 -1.2663083e-06) to (5.5603875 5.5603875 5.5603875) with tilt (-3.4880229e-15 8.5732754e-15 8.3233278e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18343848 estimated absolute RMS force accuracy = 1.6917236e-05 estimated relative force accuracy = 1.174837e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018365987 -12.706771 1861666.5 1861666.5 1861666.5 -0.0029457855 -0.0054635446 -0.02597233 -12.706771 1861666.5 1861666.5 1861666.5 -0.0029457855 -0.0054635446 -0.02597233 Loop time of 4.8e-07 on 1 procs for 0 steps with 20 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 2586.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2666258e-06 -1.2663083e-06 -1.2663083e-06) to (5.5617815 5.5603875 5.5603875) with tilt (-3.4880229e-15 8.5732754e-15 8.3233278e-15) triclinic box = (-1.2666258e-06 -1.2666258e-06 -1.2663083e-06) to (5.5617815 5.5617815 5.5603875) with tilt (-3.4880229e-15 8.5732754e-15 8.3233278e-15) triclinic box = (-1.2666258e-06 -1.2666258e-06 -1.2666258e-06) to (5.5617815 5.5617815 5.5617815) with tilt (-3.4880229e-15 8.5732754e-15 8.3233278e-15) triclinic box = (-1.2666258e-06 -1.2666258e-06 -1.2666258e-06) to (5.5617815 5.5617815 5.5617815) with tilt (-3.4888973e-15 8.5732754e-15 8.3233278e-15) triclinic box = (-1.2666258e-06 -1.2666258e-06 -1.2666258e-06) to (5.5617815 5.5617815 5.5617815) with tilt (-3.4888973e-15 8.5754246e-15 8.3233278e-15) triclinic box = (-1.2666258e-06 -1.2666258e-06 -1.2666258e-06) to (5.5617815 5.5617815 5.5617815) with tilt (-3.4888973e-15 8.5754246e-15 8.3254144e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18343592 estimated absolute RMS force accuracy = 1.6915484e-05 estimated relative force accuracy = 1.1747154e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018384141 -12.704878 1858168.2 1858168.1 1858168.2 0.021821003 -0.008802062 -0.004072305 -12.704878 1858168.2 1858168.1 1858168.2 0.021821003 -0.008802062 -0.004072305 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51652 ave 51652 max 51652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51652 Ave neighs/atom = 2582.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2669432e-06 -1.2666258e-06 -1.2666258e-06) to (5.5631754 5.5617815 5.5617815) with tilt (-3.4888973e-15 8.5754246e-15 8.3254144e-15) triclinic box = (-1.2669432e-06 -1.2669432e-06 -1.2666258e-06) to (5.5631754 5.5631754 5.5617815) with tilt (-3.4888973e-15 8.5754246e-15 8.3254144e-15) triclinic box = (-1.2669432e-06 -1.2669432e-06 -1.2669432e-06) to (5.5631754 5.5631754 5.5631754) with tilt (-3.4888973e-15 8.5754246e-15 8.3254144e-15) triclinic box = (-1.2669432e-06 -1.2669432e-06 -1.2669432e-06) to (5.5631754 5.5631754 5.5631754) with tilt (-3.4897717e-15 8.5754246e-15 8.3254144e-15) triclinic box = (-1.2669432e-06 -1.2669432e-06 -1.2669432e-06) to (5.5631754 5.5631754 5.5631754) with tilt (-3.4897717e-15 8.5775739e-15 8.3254144e-15) triclinic box = (-1.2669432e-06 -1.2669432e-06 -1.2669432e-06) to (5.5631754 5.5631754 5.5631754) with tilt (-3.4897717e-15 8.5775739e-15 8.327501e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18343336 estimated absolute RMS force accuracy = 1.6913734e-05 estimated relative force accuracy = 1.1745938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018357304 -12.702974 1854679 1854679 1854679 0.0071697461 -0.0030149407 0.018850285 -12.702974 1854679 1854679 1854679 0.0071697461 -0.0030149407 0.018850285 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51460 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 2573 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2672607e-06 -1.2669432e-06 -1.2669432e-06) to (5.5645693 5.5631754 5.5631754) with tilt (-3.4897717e-15 8.5775739e-15 8.327501e-15) triclinic box = (-1.2672607e-06 -1.2672607e-06 -1.2669432e-06) to (5.5645693 5.5645693 5.5631754) with tilt (-3.4897717e-15 8.5775739e-15 8.327501e-15) triclinic box = (-1.2672607e-06 -1.2672607e-06 -1.2672607e-06) to (5.5645693 5.5645693 5.5645693) with tilt (-3.4897717e-15 8.5775739e-15 8.327501e-15) triclinic box = (-1.2672607e-06 -1.2672607e-06 -1.2672607e-06) to (5.5645693 5.5645693 5.5645693) with tilt (-3.4906461e-15 8.5775739e-15 8.327501e-15) triclinic box = (-1.2672607e-06 -1.2672607e-06 -1.2672607e-06) to (5.5645693 5.5645693 5.5645693) with tilt (-3.4906461e-15 8.5797231e-15 8.327501e-15) triclinic box = (-1.2672607e-06 -1.2672607e-06 -1.2672607e-06) to (5.5645693 5.5645693 5.5645693) with tilt (-3.4906461e-15 8.5797231e-15 8.3295875e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18343079 estimated absolute RMS force accuracy = 1.6911986e-05 estimated relative force accuracy = 1.1744724e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018361238 -12.701066 1851198.1 1851198.2 1851198.1 0.011871878 0.0093899831 0.029025718 -12.701066 1851198.1 1851198.2 1851198.1 0.011871878 0.0093899831 0.029025718 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51460 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 2573 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2675781e-06 -1.2672607e-06 -1.2672607e-06) to (5.5659633 5.5645693 5.5645693) with tilt (-3.4906461e-15 8.5797231e-15 8.3295875e-15) triclinic box = (-1.2675781e-06 -1.2675781e-06 -1.2672607e-06) to (5.5659633 5.5659633 5.5645693) with tilt (-3.4906461e-15 8.5797231e-15 8.3295875e-15) triclinic box = (-1.2675781e-06 -1.2675781e-06 -1.2675781e-06) to (5.5659633 5.5659633 5.5659633) with tilt (-3.4906461e-15 8.5797231e-15 8.3295875e-15) triclinic box = (-1.2675781e-06 -1.2675781e-06 -1.2675781e-06) to (5.5659633 5.5659633 5.5659633) with tilt (-3.4915205e-15 8.5797231e-15 8.3295875e-15) triclinic box = (-1.2675781e-06 -1.2675781e-06 -1.2675781e-06) to (5.5659633 5.5659633 5.5659633) with tilt (-3.4915205e-15 8.5818723e-15 8.3295875e-15) triclinic box = (-1.2675781e-06 -1.2675781e-06 -1.2675781e-06) to (5.5659633 5.5659633 5.5659633) with tilt (-3.4915205e-15 8.5818723e-15 8.3316741e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18342823 estimated absolute RMS force accuracy = 1.6910239e-05 estimated relative force accuracy = 1.1743511e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018404191 -12.699167 1847723 1847723 1847723 -0.008336955 -0.012134569 -0.021261866 -12.699167 1847723 1847723 1847723 -0.008336955 -0.012134569 -0.021261866 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51460 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 2573 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2678956e-06 -1.2675781e-06 -1.2675781e-06) to (5.5673572 5.5659633 5.5659633) with tilt (-3.4915205e-15 8.5818723e-15 8.3316741e-15) triclinic box = (-1.2678956e-06 -1.2678956e-06 -1.2675781e-06) to (5.5673572 5.5673572 5.5659633) with tilt (-3.4915205e-15 8.5818723e-15 8.3316741e-15) triclinic box = (-1.2678956e-06 -1.2678956e-06 -1.2678956e-06) to (5.5673572 5.5673572 5.5673572) with tilt (-3.4915205e-15 8.5818723e-15 8.3316741e-15) triclinic box = (-1.2678956e-06 -1.2678956e-06 -1.2678956e-06) to (5.5673572 5.5673572 5.5673572) with tilt (-3.492395e-15 8.5818723e-15 8.3316741e-15) triclinic box = (-1.2678956e-06 -1.2678956e-06 -1.2678956e-06) to (5.5673572 5.5673572 5.5673572) with tilt (-3.492395e-15 8.5840216e-15 8.3316741e-15) triclinic box = (-1.2678956e-06 -1.2678956e-06 -1.2678956e-06) to (5.5673572 5.5673572 5.5673572) with tilt (-3.492395e-15 8.5840216e-15 8.3337607e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18342567 estimated absolute RMS force accuracy = 1.6908493e-05 estimated relative force accuracy = 1.1742299e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018398829 -12.697267 1844253.2 1844253.3 1844253.2 0.038249626 0.038088647 0.030936689 -12.697267 1844253.2 1844253.3 1844253.2 0.038249626 0.038088647 0.030936689 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51460 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 2573 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.268213e-06 -1.2678956e-06 -1.2678956e-06) to (5.5687511 5.5673572 5.5673572) with tilt (-3.492395e-15 8.5840216e-15 8.3337607e-15) triclinic box = (-1.268213e-06 -1.268213e-06 -1.2678956e-06) to (5.5687511 5.5687511 5.5673572) with tilt (-3.492395e-15 8.5840216e-15 8.3337607e-15) triclinic box = (-1.268213e-06 -1.268213e-06 -1.268213e-06) to (5.5687511 5.5687511 5.5687511) with tilt (-3.492395e-15 8.5840216e-15 8.3337607e-15) triclinic box = (-1.268213e-06 -1.268213e-06 -1.268213e-06) to (5.5687511 5.5687511 5.5687511) with tilt (-3.4932694e-15 8.5840216e-15 8.3337607e-15) triclinic box = (-1.268213e-06 -1.268213e-06 -1.268213e-06) to (5.5687511 5.5687511 5.5687511) with tilt (-3.4932694e-15 8.5861708e-15 8.3337607e-15) triclinic box = (-1.268213e-06 -1.268213e-06 -1.268213e-06) to (5.5687511 5.5687511 5.5687511) with tilt (-3.4932694e-15 8.5861708e-15 8.3358472e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18342312 estimated absolute RMS force accuracy = 1.6906749e-05 estimated relative force accuracy = 1.1741088e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018333599 -12.695361 1840792.8 1840792.7 1840792.7 -0.02405411 0.0031427326 -0.011978998 -12.695361 1840792.8 1840792.7 1840792.7 -0.02405411 0.0031427326 -0.011978998 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2685305e-06 -1.268213e-06 -1.268213e-06) to (5.5701451 5.5687511 5.5687511) with tilt (-3.4932694e-15 8.5861708e-15 8.3358472e-15) triclinic box = (-1.2685305e-06 -1.2685305e-06 -1.268213e-06) to (5.5701451 5.5701451 5.5687511) with tilt (-3.4932694e-15 8.5861708e-15 8.3358472e-15) triclinic box = (-1.2685305e-06 -1.2685305e-06 -1.2685305e-06) to (5.5701451 5.5701451 5.5701451) with tilt (-3.4932694e-15 8.5861708e-15 8.3358472e-15) triclinic box = (-1.2685305e-06 -1.2685305e-06 -1.2685305e-06) to (5.5701451 5.5701451 5.5701451) with tilt (-3.4941438e-15 8.5861708e-15 8.3358472e-15) triclinic box = (-1.2685305e-06 -1.2685305e-06 -1.2685305e-06) to (5.5701451 5.5701451 5.5701451) with tilt (-3.4941438e-15 8.58832e-15 8.3358472e-15) triclinic box = (-1.2685305e-06 -1.2685305e-06 -1.2685305e-06) to (5.5701451 5.5701451 5.5701451) with tilt (-3.4941438e-15 8.58832e-15 8.3379338e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18342056 estimated absolute RMS force accuracy = 1.6905007e-05 estimated relative force accuracy = 1.1739878e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018392236 -12.693447 1837340.6 1837340.6 1837340.6 -0.016654274 -0.011739308 -0.0090565188 -12.693447 1837340.6 1837340.6 1837340.6 -0.016654274 -0.011739308 -0.0090565188 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2688479e-06 -1.2685305e-06 -1.2685305e-06) to (5.571539 5.5701451 5.5701451) with tilt (-3.4941438e-15 8.58832e-15 8.3379338e-15) triclinic box = (-1.2688479e-06 -1.2688479e-06 -1.2685305e-06) to (5.571539 5.571539 5.5701451) with tilt (-3.4941438e-15 8.58832e-15 8.3379338e-15) triclinic box = (-1.2688479e-06 -1.2688479e-06 -1.2688479e-06) to (5.571539 5.571539 5.571539) with tilt (-3.4941438e-15 8.58832e-15 8.3379338e-15) triclinic box = (-1.2688479e-06 -1.2688479e-06 -1.2688479e-06) to (5.571539 5.571539 5.571539) with tilt (-3.4950182e-15 8.58832e-15 8.3379338e-15) triclinic box = (-1.2688479e-06 -1.2688479e-06 -1.2688479e-06) to (5.571539 5.571539 5.571539) with tilt (-3.4950182e-15 8.5904692e-15 8.3379338e-15) triclinic box = (-1.2688479e-06 -1.2688479e-06 -1.2688479e-06) to (5.571539 5.571539 5.571539) with tilt (-3.4950182e-15 8.5904692e-15 8.3400204e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183418 estimated absolute RMS force accuracy = 1.6903266e-05 estimated relative force accuracy = 1.1738669e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018397794 -12.69155 1833891.6 1833891.5 1833891.6 -0.00090325593 -0.013944594 -0.00043178587 -12.69155 1833891.6 1833891.5 1833891.6 -0.00090325593 -0.013944594 -0.00043178587 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2691654e-06 -1.2688479e-06 -1.2688479e-06) to (5.5729329 5.571539 5.571539) with tilt (-3.4950182e-15 8.5904692e-15 8.3400204e-15) triclinic box = (-1.2691654e-06 -1.2691654e-06 -1.2688479e-06) to (5.5729329 5.5729329 5.571539) with tilt (-3.4950182e-15 8.5904692e-15 8.3400204e-15) triclinic box = (-1.2691654e-06 -1.2691654e-06 -1.2691654e-06) to (5.5729329 5.5729329 5.5729329) with tilt (-3.4950182e-15 8.5904692e-15 8.3400204e-15) triclinic box = (-1.2691654e-06 -1.2691654e-06 -1.2691654e-06) to (5.5729329 5.5729329 5.5729329) with tilt (-3.4958926e-15 8.5904692e-15 8.3400204e-15) triclinic box = (-1.2691654e-06 -1.2691654e-06 -1.2691654e-06) to (5.5729329 5.5729329 5.5729329) with tilt (-3.4958926e-15 8.5926185e-15 8.3400204e-15) triclinic box = (-1.2691654e-06 -1.2691654e-06 -1.2691654e-06) to (5.5729329 5.5729329 5.5729329) with tilt (-3.4958926e-15 8.5926185e-15 8.3421069e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341544 estimated absolute RMS force accuracy = 1.6901527e-05 estimated relative force accuracy = 1.1737461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018356626 -12.689638 1830451.4 1830451.4 1830451.4 0.057937533 0.036319216 0.07032759 -12.689638 1830451.4 1830451.4 1830451.4 0.057937533 0.036319216 0.07032759 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2694828e-06 -1.2691654e-06 -1.2691654e-06) to (5.5743268 5.5729329 5.5729329) with tilt (-3.4958926e-15 8.5926185e-15 8.3421069e-15) triclinic box = (-1.2694828e-06 -1.2694828e-06 -1.2691654e-06) to (5.5743268 5.5743268 5.5729329) with tilt (-3.4958926e-15 8.5926185e-15 8.3421069e-15) triclinic box = (-1.2694828e-06 -1.2694828e-06 -1.2694828e-06) to (5.5743268 5.5743268 5.5743268) with tilt (-3.4958926e-15 8.5926185e-15 8.3421069e-15) triclinic box = (-1.2694828e-06 -1.2694828e-06 -1.2694828e-06) to (5.5743268 5.5743268 5.5743268) with tilt (-3.496767e-15 8.5926185e-15 8.3421069e-15) triclinic box = (-1.2694828e-06 -1.2694828e-06 -1.2694828e-06) to (5.5743268 5.5743268 5.5743268) with tilt (-3.496767e-15 8.5947677e-15 8.3421069e-15) triclinic box = (-1.2694828e-06 -1.2694828e-06 -1.2694828e-06) to (5.5743268 5.5743268 5.5743268) with tilt (-3.496767e-15 8.5947677e-15 8.3441935e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341289 estimated absolute RMS force accuracy = 1.6899789e-05 estimated relative force accuracy = 1.1736254e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018394802 -12.687719 1827022.5 1827022.5 1827022.5 0.020639698 0.00025332029 0.012293423 -12.687719 1827022.5 1827022.5 1827022.5 0.020639698 0.00025332029 0.012293423 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2698003e-06 -1.2694828e-06 -1.2694828e-06) to (5.5757208 5.5743268 5.5743268) with tilt (-3.496767e-15 8.5947677e-15 8.3441935e-15) triclinic box = (-1.2698003e-06 -1.2698003e-06 -1.2694828e-06) to (5.5757208 5.5757208 5.5743268) with tilt (-3.496767e-15 8.5947677e-15 8.3441935e-15) triclinic box = (-1.2698003e-06 -1.2698003e-06 -1.2698003e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.496767e-15 8.5947677e-15 8.3441935e-15) triclinic box = (-1.2698003e-06 -1.2698003e-06 -1.2698003e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.4976414e-15 8.5947677e-15 8.3441935e-15) triclinic box = (-1.2698003e-06 -1.2698003e-06 -1.2698003e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.4976414e-15 8.5969169e-15 8.3441935e-15) triclinic box = (-1.2698003e-06 -1.2698003e-06 -1.2698003e-06) to (5.5757208 5.5757208 5.5757208) with tilt (-3.4976414e-15 8.5969169e-15 8.3462801e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341033 estimated absolute RMS force accuracy = 1.6898053e-05 estimated relative force accuracy = 1.1735049e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018439224 -12.685831 1823594.7 1823594.7 1823594.7 -0.006071388 -0.0037593357 0.0073697347 -12.685831 1823594.7 1823594.7 1823594.7 -0.006071388 -0.0037593357 0.0073697347 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2701177e-06 -1.2698003e-06 -1.2698003e-06) to (5.5771147 5.5757208 5.5757208) with tilt (-3.4976414e-15 8.5969169e-15 8.3462801e-15) triclinic box = (-1.2701177e-06 -1.2701177e-06 -1.2698003e-06) to (5.5771147 5.5771147 5.5757208) with tilt (-3.4976414e-15 8.5969169e-15 8.3462801e-15) triclinic box = (-1.2701177e-06 -1.2701177e-06 -1.2701177e-06) to (5.5771147 5.5771147 5.5771147) with tilt (-3.4976414e-15 8.5969169e-15 8.3462801e-15) triclinic box = (-1.2701177e-06 -1.2701177e-06 -1.2701177e-06) to (5.5771147 5.5771147 5.5771147) with tilt (-3.4985158e-15 8.5969169e-15 8.3462801e-15) triclinic box = (-1.2701177e-06 -1.2701177e-06 -1.2701177e-06) to (5.5771147 5.5771147 5.5771147) with tilt (-3.4985158e-15 8.5990662e-15 8.3462801e-15) triclinic box = (-1.2701177e-06 -1.2701177e-06 -1.2701177e-06) to (5.5771147 5.5771147 5.5771147) with tilt (-3.4985158e-15 8.5990662e-15 8.3483667e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18340777 estimated absolute RMS force accuracy = 1.6896319e-05 estimated relative force accuracy = 1.1733844e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018425851 -12.683904 1820176 1820175.9 1820175.9 -0.070199507 -0.058912435 -0.013570197 -12.683904 1820176 1820175.9 1820175.9 -0.070199507 -0.058912435 -0.013570197 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2704352e-06 -1.2701177e-06 -1.2701177e-06) to (5.5785086 5.5771147 5.5771147) with tilt (-3.4985158e-15 8.5990662e-15 8.3483667e-15) triclinic box = (-1.2704352e-06 -1.2704352e-06 -1.2701177e-06) to (5.5785086 5.5785086 5.5771147) with tilt (-3.4985158e-15 8.5990662e-15 8.3483667e-15) triclinic box = (-1.2704352e-06 -1.2704352e-06 -1.2704352e-06) to (5.5785086 5.5785086 5.5785086) with tilt (-3.4985158e-15 8.5990662e-15 8.3483667e-15) triclinic box = (-1.2704352e-06 -1.2704352e-06 -1.2704352e-06) to (5.5785086 5.5785086 5.5785086) with tilt (-3.4993902e-15 8.5990662e-15 8.3483667e-15) triclinic box = (-1.2704352e-06 -1.2704352e-06 -1.2704352e-06) to (5.5785086 5.5785086 5.5785086) with tilt (-3.4993902e-15 8.6012154e-15 8.3483667e-15) triclinic box = (-1.2704352e-06 -1.2704352e-06 -1.2704352e-06) to (5.5785086 5.5785086 5.5785086) with tilt (-3.4993902e-15 8.6012154e-15 8.3504532e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18340522 estimated absolute RMS force accuracy = 1.6894586e-05 estimated relative force accuracy = 1.1732641e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018379125 -12.681989 1816764.6 1816764.6 1816764.6 -0.025567957 -0.037110784 -0.031629676 -12.681989 1816764.6 1816764.6 1816764.6 -0.025567957 -0.037110784 -0.031629676 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2707526e-06 -1.2704352e-06 -1.2704352e-06) to (5.5799026 5.5785086 5.5785086) with tilt (-3.4993902e-15 8.6012154e-15 8.3504532e-15) triclinic box = (-1.2707526e-06 -1.2707526e-06 -1.2704352e-06) to (5.5799026 5.5799026 5.5785086) with tilt (-3.4993902e-15 8.6012154e-15 8.3504532e-15) triclinic box = (-1.2707526e-06 -1.2707526e-06 -1.2707526e-06) to (5.5799026 5.5799026 5.5799026) with tilt (-3.4993902e-15 8.6012154e-15 8.3504532e-15) triclinic box = (-1.2707526e-06 -1.2707526e-06 -1.2707526e-06) to (5.5799026 5.5799026 5.5799026) with tilt (-3.5002646e-15 8.6012154e-15 8.3504532e-15) triclinic box = (-1.2707526e-06 -1.2707526e-06 -1.2707526e-06) to (5.5799026 5.5799026 5.5799026) with tilt (-3.5002646e-15 8.6033646e-15 8.3504532e-15) triclinic box = (-1.2707526e-06 -1.2707526e-06 -1.2707526e-06) to (5.5799026 5.5799026 5.5799026) with tilt (-3.5002646e-15 8.6033646e-15 8.3525398e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18340266 estimated absolute RMS force accuracy = 1.6892854e-05 estimated relative force accuracy = 1.1731438e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018420652 -12.680081 1813359.6 1813359.6 1813359.5 -0.038527823 -0.03526558 -0.026248916 -12.680081 1813359.6 1813359.6 1813359.5 -0.038527823 -0.03526558 -0.026248916 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2710701e-06 -1.2707526e-06 -1.2707526e-06) to (5.5812965 5.5799026 5.5799026) with tilt (-3.5002646e-15 8.6033646e-15 8.3525398e-15) triclinic box = (-1.2710701e-06 -1.2710701e-06 -1.2707526e-06) to (5.5812965 5.5812965 5.5799026) with tilt (-3.5002646e-15 8.6033646e-15 8.3525398e-15) triclinic box = (-1.2710701e-06 -1.2710701e-06 -1.2710701e-06) to (5.5812965 5.5812965 5.5812965) with tilt (-3.5002646e-15 8.6033646e-15 8.3525398e-15) triclinic box = (-1.2710701e-06 -1.2710701e-06 -1.2710701e-06) to (5.5812965 5.5812965 5.5812965) with tilt (-3.5011391e-15 8.6033646e-15 8.3525398e-15) triclinic box = (-1.2710701e-06 -1.2710701e-06 -1.2710701e-06) to (5.5812965 5.5812965 5.5812965) with tilt (-3.5011391e-15 8.6055138e-15 8.3525398e-15) triclinic box = (-1.2710701e-06 -1.2710701e-06 -1.2710701e-06) to (5.5812965 5.5812965 5.5812965) with tilt (-3.5011391e-15 8.6055138e-15 8.3546264e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18340011 estimated absolute RMS force accuracy = 1.6891125e-05 estimated relative force accuracy = 1.1730237e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018411684 -12.678163 1809960.7 1809960.6 1809960.6 -0.016687767 0.014504686 0.00015657389 -12.678163 1809960.7 1809960.6 1809960.6 -0.016687767 0.014504686 0.00015657389 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2713875e-06 -1.2710701e-06 -1.2710701e-06) to (5.5826904 5.5812965 5.5812965) with tilt (-3.5011391e-15 8.6055138e-15 8.3546264e-15) triclinic box = (-1.2713875e-06 -1.2713875e-06 -1.2710701e-06) to (5.5826904 5.5826904 5.5812965) with tilt (-3.5011391e-15 8.6055138e-15 8.3546264e-15) triclinic box = (-1.2713875e-06 -1.2713875e-06 -1.2713875e-06) to (5.5826904 5.5826904 5.5826904) with tilt (-3.5011391e-15 8.6055138e-15 8.3546264e-15) triclinic box = (-1.2713875e-06 -1.2713875e-06 -1.2713875e-06) to (5.5826904 5.5826904 5.5826904) with tilt (-3.5020135e-15 8.6055138e-15 8.3546264e-15) triclinic box = (-1.2713875e-06 -1.2713875e-06 -1.2713875e-06) to (5.5826904 5.5826904 5.5826904) with tilt (-3.5020135e-15 8.6076631e-15 8.3546264e-15) triclinic box = (-1.2713875e-06 -1.2713875e-06 -1.2713875e-06) to (5.5826904 5.5826904 5.5826904) with tilt (-3.5020135e-15 8.6076631e-15 8.3567129e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18339756 estimated absolute RMS force accuracy = 1.6889396e-05 estimated relative force accuracy = 1.1729037e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018411471 -12.676245 1806569.2 1806569.1 1806569.2 -2.405549e-06 -0.003760587 -0.021479586 -12.676245 1806569.2 1806569.1 1806569.2 -2.405549e-06 -0.003760587 -0.021479586 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51268 ave 51268 max 51268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51268 Ave neighs/atom = 2563.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.271705e-06 -1.2713875e-06 -1.2713875e-06) to (5.5840844 5.5826904 5.5826904) with tilt (-3.5020135e-15 8.6076631e-15 8.3567129e-15) triclinic box = (-1.271705e-06 -1.271705e-06 -1.2713875e-06) to (5.5840844 5.5840844 5.5826904) with tilt (-3.5020135e-15 8.6076631e-15 8.3567129e-15) triclinic box = (-1.271705e-06 -1.271705e-06 -1.271705e-06) to (5.5840844 5.5840844 5.5840844) with tilt (-3.5020135e-15 8.6076631e-15 8.3567129e-15) triclinic box = (-1.271705e-06 -1.271705e-06 -1.271705e-06) to (5.5840844 5.5840844 5.5840844) with tilt (-3.5028879e-15 8.6076631e-15 8.3567129e-15) triclinic box = (-1.271705e-06 -1.271705e-06 -1.271705e-06) to (5.5840844 5.5840844 5.5840844) with tilt (-3.5028879e-15 8.6098123e-15 8.3567129e-15) triclinic box = (-1.271705e-06 -1.271705e-06 -1.271705e-06) to (5.5840844 5.5840844 5.5840844) with tilt (-3.5028879e-15 8.6098123e-15 8.3587995e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18339501 estimated absolute RMS force accuracy = 1.688767e-05 estimated relative force accuracy = 1.1727837e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018382734 -12.674334 1803185.1 1803185.1 1803185.1 -0.038133276 -0.025147297 -0.025416965 -12.674334 1803185.1 1803185.1 1803185.1 -0.038133276 -0.025147297 -0.025416965 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51268 ave 51268 max 51268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51268 Ave neighs/atom = 2563.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2720224e-06 -1.271705e-06 -1.271705e-06) to (5.5854783 5.5840844 5.5840844) with tilt (-3.5028879e-15 8.6098123e-15 8.3587995e-15) triclinic box = (-1.2720224e-06 -1.2720224e-06 -1.271705e-06) to (5.5854783 5.5854783 5.5840844) with tilt (-3.5028879e-15 8.6098123e-15 8.3587995e-15) triclinic box = (-1.2720224e-06 -1.2720224e-06 -1.2720224e-06) to (5.5854783 5.5854783 5.5854783) with tilt (-3.5028879e-15 8.6098123e-15 8.3587995e-15) triclinic box = (-1.2720224e-06 -1.2720224e-06 -1.2720224e-06) to (5.5854783 5.5854783 5.5854783) with tilt (-3.5037623e-15 8.6098123e-15 8.3587995e-15) triclinic box = (-1.2720224e-06 -1.2720224e-06 -1.2720224e-06) to (5.5854783 5.5854783 5.5854783) with tilt (-3.5037623e-15 8.6119615e-15 8.3587995e-15) triclinic box = (-1.2720224e-06 -1.2720224e-06 -1.2720224e-06) to (5.5854783 5.5854783 5.5854783) with tilt (-3.5037623e-15 8.6119615e-15 8.3608861e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18339245 estimated absolute RMS force accuracy = 1.6885944e-05 estimated relative force accuracy = 1.1726639e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018393587 -12.672412 1799809.6 1799809.6 1799809.7 0.02934858 0.018845217 0.05856582 -12.672412 1799809.6 1799809.6 1799809.7 0.02934858 0.018845217 0.05856582 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51268 ave 51268 max 51268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51268 Ave neighs/atom = 2563.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2723399e-06 -1.2720224e-06 -1.2720224e-06) to (5.5868722 5.5854783 5.5854783) with tilt (-3.5037623e-15 8.6119615e-15 8.3608861e-15) triclinic box = (-1.2723399e-06 -1.2723399e-06 -1.2720224e-06) to (5.5868722 5.5868722 5.5854783) with tilt (-3.5037623e-15 8.6119615e-15 8.3608861e-15) triclinic box = (-1.2723399e-06 -1.2723399e-06 -1.2723399e-06) to (5.5868722 5.5868722 5.5868722) with tilt (-3.5037623e-15 8.6119615e-15 8.3608861e-15) triclinic box = (-1.2723399e-06 -1.2723399e-06 -1.2723399e-06) to (5.5868722 5.5868722 5.5868722) with tilt (-3.5046367e-15 8.6119615e-15 8.3608861e-15) triclinic box = (-1.2723399e-06 -1.2723399e-06 -1.2723399e-06) to (5.5868722 5.5868722 5.5868722) with tilt (-3.5046367e-15 8.6141108e-15 8.3608861e-15) triclinic box = (-1.2723399e-06 -1.2723399e-06 -1.2723399e-06) to (5.5868722 5.5868722 5.5868722) with tilt (-3.5046367e-15 8.6141108e-15 8.3629726e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1833899 estimated absolute RMS force accuracy = 1.6884221e-05 estimated relative force accuracy = 1.1725442e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018407624 -12.670498 1796438.4 1796438.4 1796438.4 0.010595661 0.0043378235 -0.020953515 -12.670498 1796438.4 1796438.4 1796438.4 0.010595661 0.0043378235 -0.020953515 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51076 ave 51076 max 51076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51076 Ave neighs/atom = 2553.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2726573e-06 -1.2723399e-06 -1.2723399e-06) to (5.5882661 5.5868722 5.5868722) with tilt (-3.5046367e-15 8.6141108e-15 8.3629726e-15) triclinic box = (-1.2726573e-06 -1.2726573e-06 -1.2723399e-06) to (5.5882661 5.5882661 5.5868722) with tilt (-3.5046367e-15 8.6141108e-15 8.3629726e-15) triclinic box = (-1.2726573e-06 -1.2726573e-06 -1.2726573e-06) to (5.5882661 5.5882661 5.5882661) with tilt (-3.5046367e-15 8.6141108e-15 8.3629726e-15) triclinic box = (-1.2726573e-06 -1.2726573e-06 -1.2726573e-06) to (5.5882661 5.5882661 5.5882661) with tilt (-3.5055111e-15 8.6141108e-15 8.3629726e-15) triclinic box = (-1.2726573e-06 -1.2726573e-06 -1.2726573e-06) to (5.5882661 5.5882661 5.5882661) with tilt (-3.5055111e-15 8.61626e-15 8.3629726e-15) triclinic box = (-1.2726573e-06 -1.2726573e-06 -1.2726573e-06) to (5.5882661 5.5882661 5.5882661) with tilt (-3.5055111e-15 8.61626e-15 8.3650592e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18338735 estimated absolute RMS force accuracy = 1.6882499e-05 estimated relative force accuracy = 1.1724246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018408683 -12.668566 1793076 1793076 1793076 -0.012815316 8.3129139e-05 -0.038439056 -12.668566 1793076 1793076 1793076 -0.012815316 8.3129139e-05 -0.038439056 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2729748e-06 -1.2726573e-06 -1.2726573e-06) to (5.5896601 5.5882661 5.5882661) with tilt (-3.5055111e-15 8.61626e-15 8.3650592e-15) triclinic box = (-1.2729748e-06 -1.2729748e-06 -1.2726573e-06) to (5.5896601 5.5896601 5.5882661) with tilt (-3.5055111e-15 8.61626e-15 8.3650592e-15) triclinic box = (-1.2729748e-06 -1.2729748e-06 -1.2729748e-06) to (5.5896601 5.5896601 5.5896601) with tilt (-3.5055111e-15 8.61626e-15 8.3650592e-15) triclinic box = (-1.2729748e-06 -1.2729748e-06 -1.2729748e-06) to (5.5896601 5.5896601 5.5896601) with tilt (-3.5063855e-15 8.61626e-15 8.3650592e-15) triclinic box = (-1.2729748e-06 -1.2729748e-06 -1.2729748e-06) to (5.5896601 5.5896601 5.5896601) with tilt (-3.5063855e-15 8.6184092e-15 8.3650592e-15) triclinic box = (-1.2729748e-06 -1.2729748e-06 -1.2729748e-06) to (5.5896601 5.5896601 5.5896601) with tilt (-3.5063855e-15 8.6184092e-15 8.3671458e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1833848 estimated absolute RMS force accuracy = 1.6880778e-05 estimated relative force accuracy = 1.1723052e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018332343 -12.666652 1789717.8 1789717.8 1789717.8 0.024668609 0.0026744174 0.01923508 -12.666652 1789717.8 1789717.8 1789717.8 0.024668609 0.0026744174 0.01923508 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2732922e-06 -1.2729748e-06 -1.2729748e-06) to (5.591054 5.5896601 5.5896601) with tilt (-3.5063855e-15 8.6184092e-15 8.3671458e-15) triclinic box = (-1.2732922e-06 -1.2732922e-06 -1.2729748e-06) to (5.591054 5.591054 5.5896601) with tilt (-3.5063855e-15 8.6184092e-15 8.3671458e-15) triclinic box = (-1.2732922e-06 -1.2732922e-06 -1.2732922e-06) to (5.591054 5.591054 5.591054) with tilt (-3.5063855e-15 8.6184092e-15 8.3671458e-15) triclinic box = (-1.2732922e-06 -1.2732922e-06 -1.2732922e-06) to (5.591054 5.591054 5.591054) with tilt (-3.5072599e-15 8.6184092e-15 8.3671458e-15) triclinic box = (-1.2732922e-06 -1.2732922e-06 -1.2732922e-06) to (5.591054 5.591054 5.591054) with tilt (-3.5072599e-15 8.6205584e-15 8.3671458e-15) triclinic box = (-1.2732922e-06 -1.2732922e-06 -1.2732922e-06) to (5.591054 5.591054 5.591054) with tilt (-3.5072599e-15 8.6205584e-15 8.3692324e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18338225 estimated absolute RMS force accuracy = 1.6879059e-05 estimated relative force accuracy = 1.1721858e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018413092 -12.664733 1786366.8 1786366.8 1786366.8 -0.01708875 -0.0043808191 -0.01718278 -12.664733 1786366.8 1786366.8 1786366.8 -0.01708875 -0.0043808191 -0.01718278 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2736097e-06 -1.2732922e-06 -1.2732922e-06) to (5.5924479 5.591054 5.591054) with tilt (-3.5072599e-15 8.6205584e-15 8.3692324e-15) triclinic box = (-1.2736097e-06 -1.2736097e-06 -1.2732922e-06) to (5.5924479 5.5924479 5.591054) with tilt (-3.5072599e-15 8.6205584e-15 8.3692324e-15) triclinic box = (-1.2736097e-06 -1.2736097e-06 -1.2736097e-06) to (5.5924479 5.5924479 5.5924479) with tilt (-3.5072599e-15 8.6205584e-15 8.3692324e-15) triclinic box = (-1.2736097e-06 -1.2736097e-06 -1.2736097e-06) to (5.5924479 5.5924479 5.5924479) with tilt (-3.5081343e-15 8.6205584e-15 8.3692324e-15) triclinic box = (-1.2736097e-06 -1.2736097e-06 -1.2736097e-06) to (5.5924479 5.5924479 5.5924479) with tilt (-3.5081343e-15 8.6227077e-15 8.3692324e-15) triclinic box = (-1.2736097e-06 -1.2736097e-06 -1.2736097e-06) to (5.5924479 5.5924479 5.5924479) with tilt (-3.5081343e-15 8.6227077e-15 8.3713189e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1833797 estimated absolute RMS force accuracy = 1.6877342e-05 estimated relative force accuracy = 1.1720665e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018376287 -12.6628 1783025.1 1783025.2 1783025.1 0.039324635 0.025400496 0.027105982 -12.6628 1783025.1 1783025.2 1783025.1 0.039324635 0.025400496 0.027105982 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2739271e-06 -1.2736097e-06 -1.2736097e-06) to (5.5938419 5.5924479 5.5924479) with tilt (-3.5081343e-15 8.6227077e-15 8.3713189e-15) triclinic box = (-1.2739271e-06 -1.2739271e-06 -1.2736097e-06) to (5.5938419 5.5938419 5.5924479) with tilt (-3.5081343e-15 8.6227077e-15 8.3713189e-15) triclinic box = (-1.2739271e-06 -1.2739271e-06 -1.2739271e-06) to (5.5938419 5.5938419 5.5938419) with tilt (-3.5081343e-15 8.6227077e-15 8.3713189e-15) triclinic box = (-1.2739271e-06 -1.2739271e-06 -1.2739271e-06) to (5.5938419 5.5938419 5.5938419) with tilt (-3.5090088e-15 8.6227077e-15 8.3713189e-15) triclinic box = (-1.2739271e-06 -1.2739271e-06 -1.2739271e-06) to (5.5938419 5.5938419 5.5938419) with tilt (-3.5090088e-15 8.6248569e-15 8.3713189e-15) triclinic box = (-1.2739271e-06 -1.2739271e-06 -1.2739271e-06) to (5.5938419 5.5938419 5.5938419) with tilt (-3.5090088e-15 8.6248569e-15 8.3734055e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18337716 estimated absolute RMS force accuracy = 1.6875626e-05 estimated relative force accuracy = 1.1719473e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018348445 -12.66088 1779686.9 1779686.8 1779686.8 0.061660604 0.052205758 0.062039277 -12.66088 1779686.9 1779686.8 1779686.8 0.061660604 0.052205758 0.062039277 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2742446e-06 -1.2739271e-06 -1.2739271e-06) to (5.5952358 5.5938419 5.5938419) with tilt (-3.5090088e-15 8.6248569e-15 8.3734055e-15) triclinic box = (-1.2742446e-06 -1.2742446e-06 -1.2739271e-06) to (5.5952358 5.5952358 5.5938419) with tilt (-3.5090088e-15 8.6248569e-15 8.3734055e-15) triclinic box = (-1.2742446e-06 -1.2742446e-06 -1.2742446e-06) to (5.5952358 5.5952358 5.5952358) with tilt (-3.5090088e-15 8.6248569e-15 8.3734055e-15) triclinic box = (-1.2742446e-06 -1.2742446e-06 -1.2742446e-06) to (5.5952358 5.5952358 5.5952358) with tilt (-3.5098832e-15 8.6248569e-15 8.3734055e-15) triclinic box = (-1.2742446e-06 -1.2742446e-06 -1.2742446e-06) to (5.5952358 5.5952358 5.5952358) with tilt (-3.5098832e-15 8.6270061e-15 8.3734055e-15) triclinic box = (-1.2742446e-06 -1.2742446e-06 -1.2742446e-06) to (5.5952358 5.5952358 5.5952358) with tilt (-3.5098832e-15 8.6270061e-15 8.3754921e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18337461 estimated absolute RMS force accuracy = 1.6873911e-05 estimated relative force accuracy = 1.1718283e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018346722 -12.658953 1776357.1 1776357.1 1776357.1 -0.0047202294 0.0010093526 -0.0065916626 -12.658953 1776357.1 1776357.1 1776357.1 -0.0047202294 0.0010093526 -0.0065916626 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.274562e-06 -1.2742446e-06 -1.2742446e-06) to (5.5966297 5.5952358 5.5952358) with tilt (-3.5098832e-15 8.6270061e-15 8.3754921e-15) triclinic box = (-1.274562e-06 -1.274562e-06 -1.2742446e-06) to (5.5966297 5.5966297 5.5952358) with tilt (-3.5098832e-15 8.6270061e-15 8.3754921e-15) triclinic box = (-1.274562e-06 -1.274562e-06 -1.274562e-06) to (5.5966297 5.5966297 5.5966297) with tilt (-3.5098832e-15 8.6270061e-15 8.3754921e-15) triclinic box = (-1.274562e-06 -1.274562e-06 -1.274562e-06) to (5.5966297 5.5966297 5.5966297) with tilt (-3.5107576e-15 8.6270061e-15 8.3754921e-15) triclinic box = (-1.274562e-06 -1.274562e-06 -1.274562e-06) to (5.5966297 5.5966297 5.5966297) with tilt (-3.5107576e-15 8.6291554e-15 8.3754921e-15) triclinic box = (-1.274562e-06 -1.274562e-06 -1.274562e-06) to (5.5966297 5.5966297 5.5966297) with tilt (-3.5107576e-15 8.6291554e-15 8.3775786e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18337206 estimated absolute RMS force accuracy = 1.6872198e-05 estimated relative force accuracy = 1.1717093e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018358159 -12.657032 1773033.1 1773033.1 1773033.1 -0.025023513 -0.048887225 -0.026220144 -12.657032 1773033.1 1773033.1 1773033.1 -0.025023513 -0.048887225 -0.026220144 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50788 ave 50788 max 50788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50788 Ave neighs/atom = 2539.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2748795e-06 -1.274562e-06 -1.274562e-06) to (5.5980237 5.5966297 5.5966297) with tilt (-3.5107576e-15 8.6291554e-15 8.3775786e-15) triclinic box = (-1.2748795e-06 -1.2748795e-06 -1.274562e-06) to (5.5980237 5.5980237 5.5966297) with tilt (-3.5107576e-15 8.6291554e-15 8.3775786e-15) triclinic box = (-1.2748795e-06 -1.2748795e-06 -1.2748795e-06) to (5.5980237 5.5980237 5.5980237) with tilt (-3.5107576e-15 8.6291554e-15 8.3775786e-15) triclinic box = (-1.2748795e-06 -1.2748795e-06 -1.2748795e-06) to (5.5980237 5.5980237 5.5980237) with tilt (-3.511632e-15 8.6291554e-15 8.3775786e-15) triclinic box = (-1.2748795e-06 -1.2748795e-06 -1.2748795e-06) to (5.5980237 5.5980237 5.5980237) with tilt (-3.511632e-15 8.6313046e-15 8.3775786e-15) triclinic box = (-1.2748795e-06 -1.2748795e-06 -1.2748795e-06) to (5.5980237 5.5980237 5.5980237) with tilt (-3.511632e-15 8.6313046e-15 8.3796652e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18336951 estimated absolute RMS force accuracy = 1.6870487e-05 estimated relative force accuracy = 1.1715905e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018315032 -12.655093 1769717.9 1769717.9 1769717.9 0.030715748 0.00060841026 0.022542905 -12.655093 1769717.9 1769717.9 1769717.9 0.030715748 0.00060841026 0.022542905 Loop time of 4.8e-07 on 1 procs for 0 steps with 20 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2751969e-06 -1.2748795e-06 -1.2748795e-06) to (5.5994176 5.5980237 5.5980237) with tilt (-3.511632e-15 8.6313046e-15 8.3796652e-15) triclinic box = (-1.2751969e-06 -1.2751969e-06 -1.2748795e-06) to (5.5994176 5.5994176 5.5980237) with tilt (-3.511632e-15 8.6313046e-15 8.3796652e-15) triclinic box = (-1.2751969e-06 -1.2751969e-06 -1.2751969e-06) to (5.5994176 5.5994176 5.5994176) with tilt (-3.511632e-15 8.6313046e-15 8.3796652e-15) triclinic box = (-1.2751969e-06 -1.2751969e-06 -1.2751969e-06) to (5.5994176 5.5994176 5.5994176) with tilt (-3.5125064e-15 8.6313046e-15 8.3796652e-15) triclinic box = (-1.2751969e-06 -1.2751969e-06 -1.2751969e-06) to (5.5994176 5.5994176 5.5994176) with tilt (-3.5125064e-15 8.6334538e-15 8.3796652e-15) triclinic box = (-1.2751969e-06 -1.2751969e-06 -1.2751969e-06) to (5.5994176 5.5994176 5.5994176) with tilt (-3.5125064e-15 8.6334538e-15 8.3817518e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18336697 estimated absolute RMS force accuracy = 1.6868777e-05 estimated relative force accuracy = 1.1714717e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018308506 -12.653168 1766405.9 1766405.9 1766405.9 0.02102577 -0.017819929 0.014472495 -12.653168 1766405.9 1766405.9 1766405.9 0.02102577 -0.017819929 0.014472495 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2755144e-06 -1.2751969e-06 -1.2751969e-06) to (5.6008115 5.5994176 5.5994176) with tilt (-3.5125064e-15 8.6334538e-15 8.3817518e-15) triclinic box = (-1.2755144e-06 -1.2755144e-06 -1.2751969e-06) to (5.6008115 5.6008115 5.5994176) with tilt (-3.5125064e-15 8.6334538e-15 8.3817518e-15) triclinic box = (-1.2755144e-06 -1.2755144e-06 -1.2755144e-06) to (5.6008115 5.6008115 5.6008115) with tilt (-3.5125064e-15 8.6334538e-15 8.3817518e-15) triclinic box = (-1.2755144e-06 -1.2755144e-06 -1.2755144e-06) to (5.6008115 5.6008115 5.6008115) with tilt (-3.5133808e-15 8.6334538e-15 8.3817518e-15) triclinic box = (-1.2755144e-06 -1.2755144e-06 -1.2755144e-06) to (5.6008115 5.6008115 5.6008115) with tilt (-3.5133808e-15 8.6356031e-15 8.3817518e-15) triclinic box = (-1.2755144e-06 -1.2755144e-06 -1.2755144e-06) to (5.6008115 5.6008115 5.6008115) with tilt (-3.5133808e-15 8.6356031e-15 8.3838383e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18336442 estimated absolute RMS force accuracy = 1.6867069e-05 estimated relative force accuracy = 1.1713531e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018281981 -12.651251 1763102.1 1763102 1763102 0.007382998 -0.0073552657 0.026944947 -12.651251 1763102.1 1763102 1763102 0.007382998 -0.0073552657 0.026944947 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2758318e-06 -1.2755144e-06 -1.2755144e-06) to (5.6022055 5.6008115 5.6008115) with tilt (-3.5133808e-15 8.6356031e-15 8.3838383e-15) triclinic box = (-1.2758318e-06 -1.2758318e-06 -1.2755144e-06) to (5.6022055 5.6022055 5.6008115) with tilt (-3.5133808e-15 8.6356031e-15 8.3838383e-15) triclinic box = (-1.2758318e-06 -1.2758318e-06 -1.2758318e-06) to (5.6022055 5.6022055 5.6022055) with tilt (-3.5133808e-15 8.6356031e-15 8.3838383e-15) triclinic box = (-1.2758318e-06 -1.2758318e-06 -1.2758318e-06) to (5.6022055 5.6022055 5.6022055) with tilt (-3.5142552e-15 8.6356031e-15 8.3838383e-15) triclinic box = (-1.2758318e-06 -1.2758318e-06 -1.2758318e-06) to (5.6022055 5.6022055 5.6022055) with tilt (-3.5142552e-15 8.6377523e-15 8.3838383e-15) triclinic box = (-1.2758318e-06 -1.2758318e-06 -1.2758318e-06) to (5.6022055 5.6022055 5.6022055) with tilt (-3.5142552e-15 8.6377523e-15 8.3859249e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18336188 estimated absolute RMS force accuracy = 1.6865362e-05 estimated relative force accuracy = 1.1712346e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018310705 -12.649302 1759807.6 1759807.6 1759807.6 -0.014268819 -0.0023864906 0.011620688 -12.649302 1759807.6 1759807.6 1759807.6 -0.014268819 -0.0023864906 0.011620688 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2761493e-06 -1.2758318e-06 -1.2758318e-06) to (5.6035994 5.6022055 5.6022055) with tilt (-3.5142552e-15 8.6377523e-15 8.3859249e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2758318e-06) to (5.6035994 5.6035994 5.6022055) with tilt (-3.5142552e-15 8.6377523e-15 8.3859249e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5142552e-15 8.6377523e-15 8.3859249e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6377523e-15 8.3859249e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6399015e-15 8.3859249e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6399015e-15 8.3880115e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335933 estimated absolute RMS force accuracy = 1.6863657e-05 estimated relative force accuracy = 1.1711162e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 606 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0.0018304273 -12.647369 1756517.6 1756517.6 1756517.6 0.0012158006 0.018043815 0.011189814 -12.647369 1756517.6 1756517.6 1756517.6 0.0012158006 0.018043815 0.011189814 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1756517.577703188872 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6399015e-15 8.3880115e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6399015e-15 8.3880115e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6399015e-15 8.3880115e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6399015e-15 8.3880115e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6399015e-15 8.3880115e-15) triclinic box = (-1.2761493e-06 -1.2761493e-06 -1.2761493e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5151296e-15 8.6399015e-15 8.3880115e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335933 estimated absolute RMS force accuracy = 1.6863657e-05 estimated relative force accuracy = 1.1711162e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 606 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 606 0 -12.647369 1756517.6 1756517.6 1756517.6 0.0012158007 0.018043816 0.011189814 -12.647369 1756517.6 1756517.6 1756517.6 0.0012158007 0.018043816 0.011189814 608 0 -12.647369 1756517.6 1756517.5 1756517.5 0.0057089927 -0.0018344888 0.0028978477 -12.647369 1756517.6 1756517.5 1756517.5 0.0057089927 -0.0018344888 0.0028978477 Loop time of 0.0696372 on 1 procs for 2 steps with 20 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.6473694096869 -12.6473694873556 -12.6473694873556 Force two-norm initial, final = 334.12141 334.1214 Force max component initial, final = 192.90509 192.90508 Final line search alpha, max atom move = 1.9774996e-12 3.8146973e-10 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060505 | 0.060505 | 0.060505 | 0.0 | 86.89 Bond | 1.2361e-05 | 1.2361e-05 | 1.2361e-05 | 0.0 | 0.02 Kspace | 0.00019117 | 0.00019117 | 0.00019117 | 0.0 | 0.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037652 | 0.0037652 | 0.0037652 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.405e-06 | 7.405e-06 | 7.405e-06 | 0.0 | 0.01 Other | | 0.005156 | | | 7.40 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335933 estimated absolute RMS force accuracy = 1.6863657e-05 estimated relative force accuracy = 1.1711161e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 608 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.001830002 -12.647369 1756517.6 1756517.5 1756517.5 0.0057090798 -0.0018343966 0.0028981018 -12.647369 1756517.6 1756517.5 1756517.5 0.0057090798 -0.0018343966 0.0028981018 609 0.001786561 -12.647369 1756517.5 1756517.6 1756517.5 -0.013645594 -0.008031963 0.021612262 -12.647369 1756517.5 1756517.6 1756517.5 -0.013645594 -0.008031963 0.021612262 Loop time of 0.00515557 on 1 procs for 1 steps with 20 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.6473694873572 -12.6473694873572 -12.6473691974145 Force two-norm initial, final = 0.010216177 0.0099311094 Force max component initial, final = 0.001830002 0.001786561 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0047972 | 0.0047972 | 0.0047972 | 0.0 | 93.05 Bond | 9.13e-07 | 9.13e-07 | 9.13e-07 | 0.0 | 0.02 Kspace | 1.5349e-05 | 1.5349e-05 | 1.5349e-05 | 0.0 | 0.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029686 | 0.00029686 | 0.00029686 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.526e-05 | | | 0.88 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 28 =========================== Changing box ... triclinic box = (-1.2740224e-06 -1.2804245e-06 -1.2804245e-06) to (5.5755814 5.6035994 5.6035994) with tilt (-3.5092113e-15 8.7277356e-15 8.4424815e-15) triclinic box = (-1.2740224e-06 -1.2740223e-06 -1.2804245e-06) to (5.5755814 5.5755814 5.6035994) with tilt (-3.5092113e-15 8.7277356e-15 8.4424815e-15) triclinic box = (-1.2740224e-06 -1.2740223e-06 -1.2740223e-06) to (5.5755814 5.5755814 5.5755814) with tilt (-3.5092113e-15 8.7277356e-15 8.4424815e-15) triclinic box = (-1.2740224e-06 -1.2740223e-06 -1.2740223e-06) to (5.5755814 5.5755814 5.5755814) with tilt (-3.4916653e-15 8.7277356e-15 8.4424815e-15) triclinic box = (-1.2740224e-06 -1.2740223e-06 -1.2740223e-06) to (5.5755814 5.5755814 5.5755814) with tilt (-3.4916653e-15 8.6840969e-15 8.4424815e-15) triclinic box = (-1.2740224e-06 -1.2740223e-06 -1.2740223e-06) to (5.5755814 5.5755814 5.5755814) with tilt (-3.4916653e-15 8.6840969e-15 8.4002691e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18341059 estimated absolute RMS force accuracy = 1.6898227e-05 estimated relative force accuracy = 1.1735169e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017991946 -12.686017 1823937.5 1823937.5 1823937.5 -0.0072552243 0.0040975522 -0.022016462 -12.686017 1823937.5 1823937.5 1823937.5 -0.0072552243 0.0040975522 -0.022016462 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2743425e-06 -1.2740223e-06 -1.2740223e-06) to (5.5769823 5.5755814 5.5755814) with tilt (-3.4916653e-15 8.6840969e-15 8.4002691e-15) triclinic box = (-1.2743425e-06 -1.2743425e-06 -1.2740223e-06) to (5.5769823 5.5769823 5.5755814) with tilt (-3.4916653e-15 8.6840969e-15 8.4002691e-15) triclinic box = (-1.2743425e-06 -1.2743425e-06 -1.2743425e-06) to (5.5769823 5.5769823 5.5769823) with tilt (-3.4916653e-15 8.6840969e-15 8.4002691e-15) triclinic box = (-1.2743425e-06 -1.2743425e-06 -1.2743425e-06) to (5.5769823 5.5769823 5.5769823) with tilt (-3.4925426e-15 8.6840969e-15 8.4002691e-15) triclinic box = (-1.2743425e-06 -1.2743425e-06 -1.2743425e-06) to (5.5769823 5.5769823 5.5769823) with tilt (-3.4925426e-15 8.6862788e-15 8.4002691e-15) triclinic box = (-1.2743425e-06 -1.2743425e-06 -1.2743425e-06) to (5.5769823 5.5769823 5.5769823) with tilt (-3.4925426e-15 8.6862788e-15 8.4023797e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18340802 estimated absolute RMS force accuracy = 1.6896483e-05 estimated relative force accuracy = 1.1733958e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017984101 -12.684086 1820500.4 1820500.4 1820500.5 0.010603058 0.013686149 0.0012433795 -12.684086 1820500.4 1820500.4 1820500.5 0.010603058 0.013686149 0.0012433795 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2746626e-06 -1.2743425e-06 -1.2743425e-06) to (5.5783832 5.5769823 5.5769823) with tilt (-3.4925426e-15 8.6862788e-15 8.4023797e-15) triclinic box = (-1.2746626e-06 -1.2746626e-06 -1.2743425e-06) to (5.5783832 5.5783832 5.5769823) with tilt (-3.4925426e-15 8.6862788e-15 8.4023797e-15) triclinic box = (-1.2746626e-06 -1.2746626e-06 -1.2746626e-06) to (5.5783832 5.5783832 5.5783832) with tilt (-3.4925426e-15 8.6862788e-15 8.4023797e-15) triclinic box = (-1.2746626e-06 -1.2746626e-06 -1.2746626e-06) to (5.5783832 5.5783832 5.5783832) with tilt (-3.4934199e-15 8.6862788e-15 8.4023797e-15) triclinic box = (-1.2746626e-06 -1.2746626e-06 -1.2746626e-06) to (5.5783832 5.5783832 5.5783832) with tilt (-3.4934199e-15 8.6884608e-15 8.4023797e-15) triclinic box = (-1.2746626e-06 -1.2746626e-06 -1.2746626e-06) to (5.5783832 5.5783832 5.5783832) with tilt (-3.4934199e-15 8.6884608e-15 8.4044903e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18340545 estimated absolute RMS force accuracy = 1.6894742e-05 estimated relative force accuracy = 1.1732749e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017945812 -12.682159 1817071.3 1817071.3 1817071.3 -0.054520144 -0.023918612 -0.020065966 -12.682159 1817071.3 1817071.3 1817071.3 -0.054520144 -0.023918612 -0.020065966 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2749827e-06 -1.2746626e-06 -1.2746626e-06) to (5.5797841 5.5783832 5.5783832) with tilt (-3.4934199e-15 8.6884608e-15 8.4044903e-15) triclinic box = (-1.2749827e-06 -1.2749827e-06 -1.2746626e-06) to (5.5797841 5.5797841 5.5783832) with tilt (-3.4934199e-15 8.6884608e-15 8.4044903e-15) triclinic box = (-1.2749827e-06 -1.2749827e-06 -1.2749827e-06) to (5.5797841 5.5797841 5.5797841) with tilt (-3.4934199e-15 8.6884608e-15 8.4044903e-15) triclinic box = (-1.2749827e-06 -1.2749827e-06 -1.2749827e-06) to (5.5797841 5.5797841 5.5797841) with tilt (-3.4942972e-15 8.6884608e-15 8.4044903e-15) triclinic box = (-1.2749827e-06 -1.2749827e-06 -1.2749827e-06) to (5.5797841 5.5797841 5.5797841) with tilt (-3.4942972e-15 8.6906427e-15 8.4044903e-15) triclinic box = (-1.2749827e-06 -1.2749827e-06 -1.2749827e-06) to (5.5797841 5.5797841 5.5797841) with tilt (-3.4942972e-15 8.6906427e-15 8.4066009e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18340288 estimated absolute RMS force accuracy = 1.6893002e-05 estimated relative force accuracy = 1.173154e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017997549 -12.680245 1813648.5 1813648.5 1813648.4 0.013924249 0.015660797 0.02571808 -12.680245 1813648.5 1813648.5 1813648.4 0.013924249 0.015660797 0.02571808 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2753028e-06 -1.2749827e-06 -1.2749827e-06) to (5.581185 5.5797841 5.5797841) with tilt (-3.4942972e-15 8.6906427e-15 8.4066009e-15) triclinic box = (-1.2753028e-06 -1.2753028e-06 -1.2749827e-06) to (5.581185 5.581185 5.5797841) with tilt (-3.4942972e-15 8.6906427e-15 8.4066009e-15) triclinic box = (-1.2753028e-06 -1.2753028e-06 -1.2753028e-06) to (5.581185 5.581185 5.581185) with tilt (-3.4942972e-15 8.6906427e-15 8.4066009e-15) triclinic box = (-1.2753028e-06 -1.2753028e-06 -1.2753028e-06) to (5.581185 5.581185 5.581185) with tilt (-3.4951745e-15 8.6906427e-15 8.4066009e-15) triclinic box = (-1.2753028e-06 -1.2753028e-06 -1.2753028e-06) to (5.581185 5.581185 5.581185) with tilt (-3.4951745e-15 8.6928246e-15 8.4066009e-15) triclinic box = (-1.2753028e-06 -1.2753028e-06 -1.2753028e-06) to (5.581185 5.581185 5.581185) with tilt (-3.4951745e-15 8.6928246e-15 8.4087116e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18340032 estimated absolute RMS force accuracy = 1.6891263e-05 estimated relative force accuracy = 1.1730333e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017975584 -12.678318 1810232.3 1810232.3 1810232.2 0.042111691 0.028479604 0.064704907 -12.678318 1810232.3 1810232.3 1810232.2 0.042111691 0.028479604 0.064704907 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51364 ave 51364 max 51364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51364 Ave neighs/atom = 2568.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2756229e-06 -1.2753028e-06 -1.2753028e-06) to (5.5825859 5.581185 5.581185) with tilt (-3.4951745e-15 8.6928246e-15 8.4087116e-15) triclinic box = (-1.2756229e-06 -1.2756229e-06 -1.2753028e-06) to (5.5825859 5.5825859 5.581185) with tilt (-3.4951745e-15 8.6928246e-15 8.4087116e-15) triclinic box = (-1.2756229e-06 -1.2756229e-06 -1.2756229e-06) to (5.5825859 5.5825859 5.5825859) with tilt (-3.4951745e-15 8.6928246e-15 8.4087116e-15) triclinic box = (-1.2756229e-06 -1.2756229e-06 -1.2756229e-06) to (5.5825859 5.5825859 5.5825859) with tilt (-3.4960518e-15 8.6928246e-15 8.4087116e-15) triclinic box = (-1.2756229e-06 -1.2756229e-06 -1.2756229e-06) to (5.5825859 5.5825859 5.5825859) with tilt (-3.4960518e-15 8.6950066e-15 8.4087116e-15) triclinic box = (-1.2756229e-06 -1.2756229e-06 -1.2756229e-06) to (5.5825859 5.5825859 5.5825859) with tilt (-3.4960518e-15 8.6950066e-15 8.4108222e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18339775 estimated absolute RMS force accuracy = 1.6889526e-05 estimated relative force accuracy = 1.1729127e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017983385 -12.676388 1806823.2 1806823.2 1806823.2 0.014041423 0.027816178 0.018999224 -12.676388 1806823.2 1806823.2 1806823.2 0.014041423 0.027816178 0.018999224 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51268 ave 51268 max 51268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51268 Ave neighs/atom = 2563.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.275943e-06 -1.2756229e-06 -1.2756229e-06) to (5.5839868 5.5825859 5.5825859) with tilt (-3.4960518e-15 8.6950066e-15 8.4108222e-15) triclinic box = (-1.275943e-06 -1.275943e-06 -1.2756229e-06) to (5.5839868 5.5839868 5.5825859) with tilt (-3.4960518e-15 8.6950066e-15 8.4108222e-15) triclinic box = (-1.275943e-06 -1.275943e-06 -1.275943e-06) to (5.5839868 5.5839868 5.5839868) with tilt (-3.4960518e-15 8.6950066e-15 8.4108222e-15) triclinic box = (-1.275943e-06 -1.275943e-06 -1.275943e-06) to (5.5839868 5.5839868 5.5839868) with tilt (-3.4969291e-15 8.6950066e-15 8.4108222e-15) triclinic box = (-1.275943e-06 -1.275943e-06 -1.275943e-06) to (5.5839868 5.5839868 5.5839868) with tilt (-3.4969291e-15 8.6971885e-15 8.4108222e-15) triclinic box = (-1.275943e-06 -1.275943e-06 -1.275943e-06) to (5.5839868 5.5839868 5.5839868) with tilt (-3.4969291e-15 8.6971885e-15 8.4129328e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18339518 estimated absolute RMS force accuracy = 1.688779e-05 estimated relative force accuracy = 1.1727921e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017944025 -12.674469 1803421.7 1803421.7 1803421.7 0.023132085 0.0071831617 -0.0043265836 -12.674469 1803421.7 1803421.7 1803421.7 0.023132085 0.0071831617 -0.0043265836 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51268 ave 51268 max 51268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51268 Ave neighs/atom = 2563.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2762631e-06 -1.275943e-06 -1.275943e-06) to (5.5853877 5.5839868 5.5839868) with tilt (-3.4969291e-15 8.6971885e-15 8.4129328e-15) triclinic box = (-1.2762631e-06 -1.2762631e-06 -1.275943e-06) to (5.5853877 5.5853877 5.5839868) with tilt (-3.4969291e-15 8.6971885e-15 8.4129328e-15) triclinic box = (-1.2762631e-06 -1.2762631e-06 -1.2762631e-06) to (5.5853877 5.5853877 5.5853877) with tilt (-3.4969291e-15 8.6971885e-15 8.4129328e-15) triclinic box = (-1.2762631e-06 -1.2762631e-06 -1.2762631e-06) to (5.5853877 5.5853877 5.5853877) with tilt (-3.4978064e-15 8.6971885e-15 8.4129328e-15) triclinic box = (-1.2762631e-06 -1.2762631e-06 -1.2762631e-06) to (5.5853877 5.5853877 5.5853877) with tilt (-3.4978064e-15 8.6993704e-15 8.4129328e-15) triclinic box = (-1.2762631e-06 -1.2762631e-06 -1.2762631e-06) to (5.5853877 5.5853877 5.5853877) with tilt (-3.4978064e-15 8.6993704e-15 8.4150434e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18339262 estimated absolute RMS force accuracy = 1.6886056e-05 estimated relative force accuracy = 1.1726717e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017955394 -12.672536 1800029.2 1800029.2 1800029.2 0.063020691 0.037669702 0.077301535 -12.672536 1800029.2 1800029.2 1800029.2 0.063020691 0.037669702 0.077301535 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51268 ave 51268 max 51268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51268 Ave neighs/atom = 2563.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2765832e-06 -1.2762631e-06 -1.2762631e-06) to (5.5867886 5.5853877 5.5853877) with tilt (-3.4978064e-15 8.6993704e-15 8.4150434e-15) triclinic box = (-1.2765832e-06 -1.2765832e-06 -1.2762631e-06) to (5.5867886 5.5867886 5.5853877) with tilt (-3.4978064e-15 8.6993704e-15 8.4150434e-15) triclinic box = (-1.2765832e-06 -1.2765832e-06 -1.2765832e-06) to (5.5867886 5.5867886 5.5867886) with tilt (-3.4978064e-15 8.6993704e-15 8.4150434e-15) triclinic box = (-1.2765832e-06 -1.2765832e-06 -1.2765832e-06) to (5.5867886 5.5867886 5.5867886) with tilt (-3.4986837e-15 8.6993704e-15 8.4150434e-15) triclinic box = (-1.2765832e-06 -1.2765832e-06 -1.2765832e-06) to (5.5867886 5.5867886 5.5867886) with tilt (-3.4986837e-15 8.7015524e-15 8.4150434e-15) triclinic box = (-1.2765832e-06 -1.2765832e-06 -1.2765832e-06) to (5.5867886 5.5867886 5.5867886) with tilt (-3.4986837e-15 8.7015524e-15 8.417154e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18339006 estimated absolute RMS force accuracy = 1.6884324e-05 estimated relative force accuracy = 1.1725514e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017963855 -12.670611 1796640.6 1796640.6 1796640.6 0.040713091 0.028785221 -0.0042995214 -12.670611 1796640.6 1796640.6 1796640.6 0.040713091 0.028785221 -0.0042995214 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51076 ave 51076 max 51076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51076 Ave neighs/atom = 2553.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2769033e-06 -1.2765832e-06 -1.2765832e-06) to (5.5881895 5.5867886 5.5867886) with tilt (-3.4986837e-15 8.7015524e-15 8.417154e-15) triclinic box = (-1.2769033e-06 -1.2769033e-06 -1.2765832e-06) to (5.5881895 5.5881895 5.5867886) with tilt (-3.4986837e-15 8.7015524e-15 8.417154e-15) triclinic box = (-1.2769033e-06 -1.2769033e-06 -1.2769033e-06) to (5.5881895 5.5881895 5.5881895) with tilt (-3.4986837e-15 8.7015524e-15 8.417154e-15) triclinic box = (-1.2769033e-06 -1.2769033e-06 -1.2769033e-06) to (5.5881895 5.5881895 5.5881895) with tilt (-3.499561e-15 8.7015524e-15 8.417154e-15) triclinic box = (-1.2769033e-06 -1.2769033e-06 -1.2769033e-06) to (5.5881895 5.5881895 5.5881895) with tilt (-3.499561e-15 8.7037343e-15 8.417154e-15) triclinic box = (-1.2769033e-06 -1.2769033e-06 -1.2769033e-06) to (5.5881895 5.5881895 5.5881895) with tilt (-3.499561e-15 8.7037343e-15 8.4192647e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18338749 estimated absolute RMS force accuracy = 1.6882593e-05 estimated relative force accuracy = 1.1724312e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017979185 -12.668672 1793260.7 1793260.7 1793260.7 -0.026515298 0.018606125 0.010325816 -12.668672 1793260.7 1793260.7 1793260.7 -0.026515298 0.018606125 0.010325816 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2772234e-06 -1.2769033e-06 -1.2769033e-06) to (5.5895904 5.5881895 5.5881895) with tilt (-3.499561e-15 8.7037343e-15 8.4192647e-15) triclinic box = (-1.2772234e-06 -1.2772234e-06 -1.2769033e-06) to (5.5895904 5.5895904 5.5881895) with tilt (-3.499561e-15 8.7037343e-15 8.4192647e-15) triclinic box = (-1.2772234e-06 -1.2772234e-06 -1.2772234e-06) to (5.5895904 5.5895904 5.5895904) with tilt (-3.499561e-15 8.7037343e-15 8.4192647e-15) triclinic box = (-1.2772234e-06 -1.2772234e-06 -1.2772234e-06) to (5.5895904 5.5895904 5.5895904) with tilt (-3.5004383e-15 8.7037343e-15 8.4192647e-15) triclinic box = (-1.2772234e-06 -1.2772234e-06 -1.2772234e-06) to (5.5895904 5.5895904 5.5895904) with tilt (-3.5004383e-15 8.7059162e-15 8.4192647e-15) triclinic box = (-1.2772234e-06 -1.2772234e-06 -1.2772234e-06) to (5.5895904 5.5895904 5.5895904) with tilt (-3.5004383e-15 8.7059162e-15 8.4213753e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18338493 estimated absolute RMS force accuracy = 1.6880864e-05 estimated relative force accuracy = 1.1723111e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017896861 -12.666747 1789885.8 1789885.8 1789885.8 0.052921407 0.0080850255 0.039047484 -12.666747 1789885.8 1789885.8 1789885.8 0.052921407 0.0080850255 0.039047484 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2775435e-06 -1.2772234e-06 -1.2772234e-06) to (5.5909913 5.5895904 5.5895904) with tilt (-3.5004383e-15 8.7059162e-15 8.4213753e-15) triclinic box = (-1.2775435e-06 -1.2775435e-06 -1.2772234e-06) to (5.5909913 5.5909913 5.5895904) with tilt (-3.5004383e-15 8.7059162e-15 8.4213753e-15) triclinic box = (-1.2775435e-06 -1.2775435e-06 -1.2775435e-06) to (5.5909913 5.5909913 5.5909913) with tilt (-3.5004383e-15 8.7059162e-15 8.4213753e-15) triclinic box = (-1.2775435e-06 -1.2775435e-06 -1.2775435e-06) to (5.5909913 5.5909913 5.5909913) with tilt (-3.5013156e-15 8.7059162e-15 8.4213753e-15) triclinic box = (-1.2775435e-06 -1.2775435e-06 -1.2775435e-06) to (5.5909913 5.5909913 5.5909913) with tilt (-3.5013156e-15 8.7080982e-15 8.4213753e-15) triclinic box = (-1.2775435e-06 -1.2775435e-06 -1.2775435e-06) to (5.5909913 5.5909913 5.5909913) with tilt (-3.5013156e-15 8.7080982e-15 8.4234859e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18338237 estimated absolute RMS force accuracy = 1.6879136e-05 estimated relative force accuracy = 1.1721911e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017975485 -12.664818 1786517.5 1786517.5 1786517.5 0.0019807001 -0.015049188 -0.027788683 -12.664818 1786517.5 1786517.5 1786517.5 0.0019807001 -0.015049188 -0.027788683 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2778636e-06 -1.2775435e-06 -1.2775435e-06) to (5.5923922 5.5909913 5.5909913) with tilt (-3.5013156e-15 8.7080982e-15 8.4234859e-15) triclinic box = (-1.2778636e-06 -1.2778636e-06 -1.2775435e-06) to (5.5923922 5.5923922 5.5909913) with tilt (-3.5013156e-15 8.7080982e-15 8.4234859e-15) triclinic box = (-1.2778636e-06 -1.2778636e-06 -1.2778636e-06) to (5.5923922 5.5923922 5.5923922) with tilt (-3.5013156e-15 8.7080982e-15 8.4234859e-15) triclinic box = (-1.2778636e-06 -1.2778636e-06 -1.2778636e-06) to (5.5923922 5.5923922 5.5923922) with tilt (-3.5021929e-15 8.7080982e-15 8.4234859e-15) triclinic box = (-1.2778636e-06 -1.2778636e-06 -1.2778636e-06) to (5.5923922 5.5923922 5.5923922) with tilt (-3.5021929e-15 8.7102801e-15 8.4234859e-15) triclinic box = (-1.2778636e-06 -1.2778636e-06 -1.2778636e-06) to (5.5923922 5.5923922 5.5923922) with tilt (-3.5021929e-15 8.7102801e-15 8.4255965e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18337981 estimated absolute RMS force accuracy = 1.687741e-05 estimated relative force accuracy = 1.1720713e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017941377 -12.662877 1783158.8 1783158.7 1783158.7 0.025102346 0.0086161179 -0.0019660083 -12.662877 1783158.8 1783158.7 1783158.7 0.025102346 0.0086161179 -0.0019660083 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2781837e-06 -1.2778636e-06 -1.2778636e-06) to (5.5937931 5.5923922 5.5923922) with tilt (-3.5021929e-15 8.7102801e-15 8.4255965e-15) triclinic box = (-1.2781837e-06 -1.2781837e-06 -1.2778636e-06) to (5.5937931 5.5937931 5.5923922) with tilt (-3.5021929e-15 8.7102801e-15 8.4255965e-15) triclinic box = (-1.2781837e-06 -1.2781837e-06 -1.2781837e-06) to (5.5937931 5.5937931 5.5937931) with tilt (-3.5021929e-15 8.7102801e-15 8.4255965e-15) triclinic box = (-1.2781837e-06 -1.2781837e-06 -1.2781837e-06) to (5.5937931 5.5937931 5.5937931) with tilt (-3.5030702e-15 8.7102801e-15 8.4255965e-15) triclinic box = (-1.2781837e-06 -1.2781837e-06 -1.2781837e-06) to (5.5937931 5.5937931 5.5937931) with tilt (-3.5030702e-15 8.712462e-15 8.4255965e-15) triclinic box = (-1.2781837e-06 -1.2781837e-06 -1.2781837e-06) to (5.5937931 5.5937931 5.5937931) with tilt (-3.5030702e-15 8.712462e-15 8.4277071e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18337724 estimated absolute RMS force accuracy = 1.6875686e-05 estimated relative force accuracy = 1.1719515e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017903748 -12.660948 1779803.5 1779803.5 1779803.6 0.018816251 0.018960893 0.0042566257 -12.660948 1779803.5 1779803.5 1779803.6 0.018816251 0.018960893 0.0042566257 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2785038e-06 -1.2781837e-06 -1.2781837e-06) to (5.595194 5.5937931 5.5937931) with tilt (-3.5030702e-15 8.712462e-15 8.4277071e-15) triclinic box = (-1.2785038e-06 -1.2785038e-06 -1.2781837e-06) to (5.595194 5.595194 5.5937931) with tilt (-3.5030702e-15 8.712462e-15 8.4277071e-15) triclinic box = (-1.2785038e-06 -1.2785038e-06 -1.2785038e-06) to (5.595194 5.595194 5.595194) with tilt (-3.5030702e-15 8.712462e-15 8.4277071e-15) triclinic box = (-1.2785038e-06 -1.2785038e-06 -1.2785038e-06) to (5.595194 5.595194 5.595194) with tilt (-3.5039475e-15 8.712462e-15 8.4277071e-15) triclinic box = (-1.2785038e-06 -1.2785038e-06 -1.2785038e-06) to (5.595194 5.595194 5.595194) with tilt (-3.5039475e-15 8.714644e-15 8.4277071e-15) triclinic box = (-1.2785038e-06 -1.2785038e-06 -1.2785038e-06) to (5.595194 5.595194 5.595194) with tilt (-3.5039475e-15 8.714644e-15 8.4298178e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18337468 estimated absolute RMS force accuracy = 1.6873963e-05 estimated relative force accuracy = 1.1718318e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017905417 -12.65901 1776457 1776457 1776457 0.013172918 0.031160694 0.02296182 -12.65901 1776457 1776457 1776457 0.013172918 0.031160694 0.02296182 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50884 ave 50884 max 50884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50884 Ave neighs/atom = 2544.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2788239e-06 -1.2785038e-06 -1.2785038e-06) to (5.5965949 5.595194 5.595194) with tilt (-3.5039475e-15 8.714644e-15 8.4298178e-15) triclinic box = (-1.2788239e-06 -1.2788239e-06 -1.2785038e-06) to (5.5965949 5.5965949 5.595194) with tilt (-3.5039475e-15 8.714644e-15 8.4298178e-15) triclinic box = (-1.2788239e-06 -1.2788239e-06 -1.2788239e-06) to (5.5965949 5.5965949 5.5965949) with tilt (-3.5039475e-15 8.714644e-15 8.4298178e-15) triclinic box = (-1.2788239e-06 -1.2788239e-06 -1.2788239e-06) to (5.5965949 5.5965949 5.5965949) with tilt (-3.5048248e-15 8.714644e-15 8.4298178e-15) triclinic box = (-1.2788239e-06 -1.2788239e-06 -1.2788239e-06) to (5.5965949 5.5965949 5.5965949) with tilt (-3.5048248e-15 8.7168259e-15 8.4298178e-15) triclinic box = (-1.2788239e-06 -1.2788239e-06 -1.2788239e-06) to (5.5965949 5.5965949 5.5965949) with tilt (-3.5048248e-15 8.7168259e-15 8.4319284e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18337212 estimated absolute RMS force accuracy = 1.6872241e-05 estimated relative force accuracy = 1.1717123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.001791828 -12.65708 1773116.2 1773116.1 1773116.2 -0.0002731262 0.032867827 0.0046702323 -12.65708 1773116.2 1773116.1 1773116.2 -0.0002731262 0.032867827 0.0046702323 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50788 ave 50788 max 50788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50788 Ave neighs/atom = 2539.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.279144e-06 -1.2788239e-06 -1.2788239e-06) to (5.5979958 5.5965949 5.5965949) with tilt (-3.5048248e-15 8.7168259e-15 8.4319284e-15) triclinic box = (-1.279144e-06 -1.279144e-06 -1.2788239e-06) to (5.5979958 5.5979958 5.5965949) with tilt (-3.5048248e-15 8.7168259e-15 8.4319284e-15) triclinic box = (-1.279144e-06 -1.279144e-06 -1.279144e-06) to (5.5979958 5.5979958 5.5979958) with tilt (-3.5048248e-15 8.7168259e-15 8.4319284e-15) triclinic box = (-1.279144e-06 -1.279144e-06 -1.279144e-06) to (5.5979958 5.5979958 5.5979958) with tilt (-3.5057021e-15 8.7168259e-15 8.4319284e-15) triclinic box = (-1.279144e-06 -1.279144e-06 -1.279144e-06) to (5.5979958 5.5979958 5.5979958) with tilt (-3.5057021e-15 8.7190078e-15 8.4319284e-15) triclinic box = (-1.279144e-06 -1.279144e-06 -1.279144e-06) to (5.5979958 5.5979958 5.5979958) with tilt (-3.5057021e-15 8.7190078e-15 8.434039e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18336957 estimated absolute RMS force accuracy = 1.6870521e-05 estimated relative force accuracy = 1.1715929e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017872788 -12.655131 1769784.3 1769784.3 1769784.3 0.039339555 0.02595979 -0.0010846447 -12.655131 1769784.3 1769784.3 1769784.3 0.039339555 0.02595979 -0.0010846447 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2794642e-06 -1.279144e-06 -1.279144e-06) to (5.5993967 5.5979958 5.5979958) with tilt (-3.5057021e-15 8.7190078e-15 8.434039e-15) triclinic box = (-1.2794642e-06 -1.2794642e-06 -1.279144e-06) to (5.5993967 5.5993967 5.5979958) with tilt (-3.5057021e-15 8.7190078e-15 8.434039e-15) triclinic box = (-1.2794642e-06 -1.2794642e-06 -1.2794642e-06) to (5.5993967 5.5993967 5.5993967) with tilt (-3.5057021e-15 8.7190078e-15 8.434039e-15) triclinic box = (-1.2794642e-06 -1.2794642e-06 -1.2794642e-06) to (5.5993967 5.5993967 5.5993967) with tilt (-3.5065794e-15 8.7190078e-15 8.434039e-15) triclinic box = (-1.2794642e-06 -1.2794642e-06 -1.2794642e-06) to (5.5993967 5.5993967 5.5993967) with tilt (-3.5065794e-15 8.7211898e-15 8.434039e-15) triclinic box = (-1.2794642e-06 -1.2794642e-06 -1.2794642e-06) to (5.5993967 5.5993967 5.5993967) with tilt (-3.5065794e-15 8.7211898e-15 8.4361496e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18336701 estimated absolute RMS force accuracy = 1.6868803e-05 estimated relative force accuracy = 1.1714735e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.001787034 -12.653197 1766455.4 1766455.5 1766455.4 0.035912999 0.011849688 0.041023564 -12.653197 1766455.4 1766455.5 1766455.4 0.035912999 0.011849688 0.041023564 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2797843e-06 -1.2794642e-06 -1.2794642e-06) to (5.6007976 5.5993967 5.5993967) with tilt (-3.5065794e-15 8.7211898e-15 8.4361496e-15) triclinic box = (-1.2797843e-06 -1.2797843e-06 -1.2794642e-06) to (5.6007976 5.6007976 5.5993967) with tilt (-3.5065794e-15 8.7211898e-15 8.4361496e-15) triclinic box = (-1.2797843e-06 -1.2797843e-06 -1.2797843e-06) to (5.6007976 5.6007976 5.6007976) with tilt (-3.5065794e-15 8.7211898e-15 8.4361496e-15) triclinic box = (-1.2797843e-06 -1.2797843e-06 -1.2797843e-06) to (5.6007976 5.6007976 5.6007976) with tilt (-3.5074567e-15 8.7211898e-15 8.4361496e-15) triclinic box = (-1.2797843e-06 -1.2797843e-06 -1.2797843e-06) to (5.6007976 5.6007976 5.6007976) with tilt (-3.5074567e-15 8.7233717e-15 8.4361496e-15) triclinic box = (-1.2797843e-06 -1.2797843e-06 -1.2797843e-06) to (5.6007976 5.6007976 5.6007976) with tilt (-3.5074567e-15 8.7233717e-15 8.4382603e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18336445 estimated absolute RMS force accuracy = 1.6867086e-05 estimated relative force accuracy = 1.1713543e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017846227 -12.651271 1763135 1763135 1763135 -0.012648294 0.0012732116 0.0080195078 -12.651271 1763135 1763135 1763135 -0.012648294 0.0012732116 0.0080195078 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2801044e-06 -1.2797843e-06 -1.2797843e-06) to (5.6021985 5.6007976 5.6007976) with tilt (-3.5074567e-15 8.7233717e-15 8.4382603e-15) triclinic box = (-1.2801044e-06 -1.2801044e-06 -1.2797843e-06) to (5.6021985 5.6021985 5.6007976) with tilt (-3.5074567e-15 8.7233717e-15 8.4382603e-15) triclinic box = (-1.2801044e-06 -1.2801044e-06 -1.2801044e-06) to (5.6021985 5.6021985 5.6021985) with tilt (-3.5074567e-15 8.7233717e-15 8.4382603e-15) triclinic box = (-1.2801044e-06 -1.2801044e-06 -1.2801044e-06) to (5.6021985 5.6021985 5.6021985) with tilt (-3.508334e-15 8.7233717e-15 8.4382603e-15) triclinic box = (-1.2801044e-06 -1.2801044e-06 -1.2801044e-06) to (5.6021985 5.6021985 5.6021985) with tilt (-3.508334e-15 8.7255536e-15 8.4382603e-15) triclinic box = (-1.2801044e-06 -1.2801044e-06 -1.2801044e-06) to (5.6021985 5.6021985 5.6021985) with tilt (-3.508334e-15 8.7255536e-15 8.4403709e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18336189 estimated absolute RMS force accuracy = 1.6865371e-05 estimated relative force accuracy = 1.1712352e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017873849 -12.649311 1759824.2 1759824.2 1759824.2 0.020271411 0.009186823 -0.020407716 -12.649311 1759824.2 1759824.2 1759824.2 0.020271411 0.009186823 -0.020407716 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2804245e-06 -1.2801044e-06 -1.2801044e-06) to (5.6035994 5.6021985 5.6021985) with tilt (-3.508334e-15 8.7255536e-15 8.4403709e-15) triclinic box = (-1.2804245e-06 -1.2804245e-06 -1.2801044e-06) to (5.6035994 5.6035994 5.6021985) with tilt (-3.508334e-15 8.7255536e-15 8.4403709e-15) triclinic box = (-1.2804245e-06 -1.2804245e-06 -1.2804245e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.508334e-15 8.7255536e-15 8.4403709e-15) triclinic box = (-1.2804245e-06 -1.2804245e-06 -1.2804245e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5092113e-15 8.7255536e-15 8.4403709e-15) triclinic box = (-1.2804245e-06 -1.2804245e-06 -1.2804245e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5092113e-15 8.7277356e-15 8.4403709e-15) triclinic box = (-1.2804245e-06 -1.2804245e-06 -1.2804245e-06) to (5.6035994 5.6035994 5.6035994) with tilt (-3.5092113e-15 8.7277356e-15 8.4424815e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335933 estimated absolute RMS force accuracy = 1.6863657e-05 estimated relative force accuracy = 1.1711161e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.001786561 -12.647369 1756517.5 1756517.6 1756517.5 -0.013645765 -0.0080317906 0.021612433 -12.647369 1756517.5 1756517.6 1756517.5 -0.013645765 -0.0080317906 0.021612433 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2807446e-06 -1.2804245e-06 -1.2804245e-06) to (5.6050003 5.6035994 5.6035994) with tilt (-3.5092113e-15 8.7277356e-15 8.4424815e-15) triclinic box = (-1.2807446e-06 -1.2807446e-06 -1.2804245e-06) to (5.6050003 5.6050003 5.6035994) with tilt (-3.5092113e-15 8.7277356e-15 8.4424815e-15) triclinic box = (-1.2807446e-06 -1.2807446e-06 -1.2807446e-06) to (5.6050003 5.6050003 5.6050003) with tilt (-3.5092113e-15 8.7277356e-15 8.4424815e-15) triclinic box = (-1.2807446e-06 -1.2807446e-06 -1.2807446e-06) to (5.6050003 5.6050003 5.6050003) with tilt (-3.5100886e-15 8.7277356e-15 8.4424815e-15) triclinic box = (-1.2807446e-06 -1.2807446e-06 -1.2807446e-06) to (5.6050003 5.6050003 5.6050003) with tilt (-3.5100886e-15 8.7299175e-15 8.4424815e-15) triclinic box = (-1.2807446e-06 -1.2807446e-06 -1.2807446e-06) to (5.6050003 5.6050003 5.6050003) with tilt (-3.5100886e-15 8.7299175e-15 8.4445921e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335678 estimated absolute RMS force accuracy = 1.6861945e-05 estimated relative force accuracy = 1.1709972e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017797026 -12.645438 1753216.6 1753216.6 1753216.6 -0.031022851 -0.0032532626 -0.023746163 -12.645438 1753216.6 1753216.6 1753216.6 -0.031022851 -0.0032532626 -0.023746163 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2810647e-06 -1.2807446e-06 -1.2807446e-06) to (5.6064012 5.6050003 5.6050003) with tilt (-3.5100886e-15 8.7299175e-15 8.4445921e-15) triclinic box = (-1.2810647e-06 -1.2810647e-06 -1.2807446e-06) to (5.6064012 5.6064012 5.6050003) with tilt (-3.5100886e-15 8.7299175e-15 8.4445921e-15) triclinic box = (-1.2810647e-06 -1.2810647e-06 -1.2810647e-06) to (5.6064012 5.6064012 5.6064012) with tilt (-3.5100886e-15 8.7299175e-15 8.4445921e-15) triclinic box = (-1.2810647e-06 -1.2810647e-06 -1.2810647e-06) to (5.6064012 5.6064012 5.6064012) with tilt (-3.5109659e-15 8.7299175e-15 8.4445921e-15) triclinic box = (-1.2810647e-06 -1.2810647e-06 -1.2810647e-06) to (5.6064012 5.6064012 5.6064012) with tilt (-3.5109659e-15 8.7320994e-15 8.4445921e-15) triclinic box = (-1.2810647e-06 -1.2810647e-06 -1.2810647e-06) to (5.6064012 5.6064012 5.6064012) with tilt (-3.5109659e-15 8.7320994e-15 8.4467027e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335422 estimated absolute RMS force accuracy = 1.6860234e-05 estimated relative force accuracy = 1.1708784e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017863427 -12.643494 1749924.7 1749924.7 1749924.7 0.0073215212 0.0075082793 0.0024613819 -12.643494 1749924.7 1749924.7 1749924.7 0.0073215212 0.0075082793 0.0024613819 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2813848e-06 -1.2810647e-06 -1.2810647e-06) to (5.6078021 5.6064012 5.6064012) with tilt (-3.5109659e-15 8.7320994e-15 8.4467027e-15) triclinic box = (-1.2813848e-06 -1.2813848e-06 -1.2810647e-06) to (5.6078021 5.6078021 5.6064012) with tilt (-3.5109659e-15 8.7320994e-15 8.4467027e-15) triclinic box = (-1.2813848e-06 -1.2813848e-06 -1.2813848e-06) to (5.6078021 5.6078021 5.6078021) with tilt (-3.5109659e-15 8.7320994e-15 8.4467027e-15) triclinic box = (-1.2813848e-06 -1.2813848e-06 -1.2813848e-06) to (5.6078021 5.6078021 5.6078021) with tilt (-3.5118432e-15 8.7320994e-15 8.4467027e-15) triclinic box = (-1.2813848e-06 -1.2813848e-06 -1.2813848e-06) to (5.6078021 5.6078021 5.6078021) with tilt (-3.5118432e-15 8.7342814e-15 8.4467027e-15) triclinic box = (-1.2813848e-06 -1.2813848e-06 -1.2813848e-06) to (5.6078021 5.6078021 5.6078021) with tilt (-3.5118432e-15 8.7342814e-15 8.4488134e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335167 estimated absolute RMS force accuracy = 1.6858525e-05 estimated relative force accuracy = 1.1707597e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017829058 -12.641533 1746641.5 1746641.5 1746641.5 0.021704606 0.023702027 0.0098775777 -12.641533 1746641.5 1746641.5 1746641.5 0.021704606 0.023702027 0.0098775777 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2817049e-06 -1.2813848e-06 -1.2813848e-06) to (5.609203 5.6078021 5.6078021) with tilt (-3.5118432e-15 8.7342814e-15 8.4488134e-15) triclinic box = (-1.2817049e-06 -1.2817049e-06 -1.2813848e-06) to (5.609203 5.609203 5.6078021) with tilt (-3.5118432e-15 8.7342814e-15 8.4488134e-15) triclinic box = (-1.2817049e-06 -1.2817049e-06 -1.2817049e-06) to (5.609203 5.609203 5.609203) with tilt (-3.5118432e-15 8.7342814e-15 8.4488134e-15) triclinic box = (-1.2817049e-06 -1.2817049e-06 -1.2817049e-06) to (5.609203 5.609203 5.609203) with tilt (-3.5127205e-15 8.7342814e-15 8.4488134e-15) triclinic box = (-1.2817049e-06 -1.2817049e-06 -1.2817049e-06) to (5.609203 5.609203 5.609203) with tilt (-3.5127205e-15 8.7364633e-15 8.4488134e-15) triclinic box = (-1.2817049e-06 -1.2817049e-06 -1.2817049e-06) to (5.609203 5.609203 5.609203) with tilt (-3.5127205e-15 8.7364633e-15 8.450924e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18334911 estimated absolute RMS force accuracy = 1.6856817e-05 estimated relative force accuracy = 1.1706412e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017794769 -12.639602 1743359.9 1743359.8 1743359.9 -0.021782422 -0.013783382 -0.010209783 -12.639602 1743359.9 1743359.8 1743359.9 -0.021782422 -0.013783382 -0.010209783 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.282025e-06 -1.2817049e-06 -1.2817049e-06) to (5.6106039 5.609203 5.609203) with tilt (-3.5127205e-15 8.7364633e-15 8.450924e-15) triclinic box = (-1.282025e-06 -1.282025e-06 -1.2817049e-06) to (5.6106039 5.6106039 5.609203) with tilt (-3.5127205e-15 8.7364633e-15 8.450924e-15) triclinic box = (-1.282025e-06 -1.282025e-06 -1.282025e-06) to (5.6106039 5.6106039 5.6106039) with tilt (-3.5127205e-15 8.7364633e-15 8.450924e-15) triclinic box = (-1.282025e-06 -1.282025e-06 -1.282025e-06) to (5.6106039 5.6106039 5.6106039) with tilt (-3.5135978e-15 8.7364633e-15 8.450924e-15) triclinic box = (-1.282025e-06 -1.282025e-06 -1.282025e-06) to (5.6106039 5.6106039 5.6106039) with tilt (-3.5135978e-15 8.7386453e-15 8.450924e-15) triclinic box = (-1.282025e-06 -1.282025e-06 -1.282025e-06) to (5.6106039 5.6106039 5.6106039) with tilt (-3.5135978e-15 8.7386453e-15 8.4530346e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18334656 estimated absolute RMS force accuracy = 1.6855111e-05 estimated relative force accuracy = 1.1705227e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.001784419 -12.637657 1740084.7 1740084.7 1740084.7 -0.0017234382 -0.027866241 -0.047861239 -12.637657 1740084.7 1740084.7 1740084.7 -0.0017234382 -0.027866241 -0.047861239 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2823451e-06 -1.282025e-06 -1.282025e-06) to (5.6120048 5.6106039 5.6106039) with tilt (-3.5135978e-15 8.7386453e-15 8.4530346e-15) triclinic box = (-1.2823451e-06 -1.2823451e-06 -1.282025e-06) to (5.6120048 5.6120048 5.6106039) with tilt (-3.5135978e-15 8.7386453e-15 8.4530346e-15) triclinic box = (-1.2823451e-06 -1.2823451e-06 -1.2823451e-06) to (5.6120048 5.6120048 5.6120048) with tilt (-3.5135978e-15 8.7386453e-15 8.4530346e-15) triclinic box = (-1.2823451e-06 -1.2823451e-06 -1.2823451e-06) to (5.6120048 5.6120048 5.6120048) with tilt (-3.5144751e-15 8.7386453e-15 8.4530346e-15) triclinic box = (-1.2823451e-06 -1.2823451e-06 -1.2823451e-06) to (5.6120048 5.6120048 5.6120048) with tilt (-3.5144751e-15 8.7408272e-15 8.4530346e-15) triclinic box = (-1.2823451e-06 -1.2823451e-06 -1.2823451e-06) to (5.6120048 5.6120048 5.6120048) with tilt (-3.5144751e-15 8.7408272e-15 8.4551452e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18334401 estimated absolute RMS force accuracy = 1.6853406e-05 estimated relative force accuracy = 1.1704043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017831728 -12.635697 1736819.3 1736819.3 1736819.3 0.0097491008 0.01373743 -0.042801968 -12.635697 1736819.3 1736819.3 1736819.3 0.0097491008 0.01373743 -0.042801968 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2826652e-06 -1.2823451e-06 -1.2823451e-06) to (5.6134057 5.6120048 5.6120048) with tilt (-3.5144751e-15 8.7408272e-15 8.4551452e-15) triclinic box = (-1.2826652e-06 -1.2826652e-06 -1.2823451e-06) to (5.6134057 5.6134057 5.6120048) with tilt (-3.5144751e-15 8.7408272e-15 8.4551452e-15) triclinic box = (-1.2826652e-06 -1.2826652e-06 -1.2826652e-06) to (5.6134057 5.6134057 5.6134057) with tilt (-3.5144751e-15 8.7408272e-15 8.4551452e-15) triclinic box = (-1.2826652e-06 -1.2826652e-06 -1.2826652e-06) to (5.6134057 5.6134057 5.6134057) with tilt (-3.5153524e-15 8.7408272e-15 8.4551452e-15) triclinic box = (-1.2826652e-06 -1.2826652e-06 -1.2826652e-06) to (5.6134057 5.6134057 5.6134057) with tilt (-3.5153524e-15 8.7430091e-15 8.4551452e-15) triclinic box = (-1.2826652e-06 -1.2826652e-06 -1.2826652e-06) to (5.6134057 5.6134057 5.6134057) with tilt (-3.5153524e-15 8.7430091e-15 8.4572558e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18334145 estimated absolute RMS force accuracy = 1.6851703e-05 estimated relative force accuracy = 1.170286e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017812152 -12.633753 1733559.2 1733559.2 1733559.2 -0.037170973 0.00024748269 -0.01594558 -12.633753 1733559.2 1733559.2 1733559.2 -0.037170973 0.00024748269 -0.01594558 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2829853e-06 -1.2826652e-06 -1.2826652e-06) to (5.6148066 5.6134057 5.6134057) with tilt (-3.5153524e-15 8.7430091e-15 8.4572558e-15) triclinic box = (-1.2829853e-06 -1.2829853e-06 -1.2826652e-06) to (5.6148066 5.6148066 5.6134057) with tilt (-3.5153524e-15 8.7430091e-15 8.4572558e-15) triclinic box = (-1.2829853e-06 -1.2829853e-06 -1.2829853e-06) to (5.6148066 5.6148066 5.6148066) with tilt (-3.5153524e-15 8.7430091e-15 8.4572558e-15) triclinic box = (-1.2829853e-06 -1.2829853e-06 -1.2829853e-06) to (5.6148066 5.6148066 5.6148066) with tilt (-3.5162297e-15 8.7430091e-15 8.4572558e-15) triclinic box = (-1.2829853e-06 -1.2829853e-06 -1.2829853e-06) to (5.6148066 5.6148066 5.6148066) with tilt (-3.5162297e-15 8.7451911e-15 8.4572558e-15) triclinic box = (-1.2829853e-06 -1.2829853e-06 -1.2829853e-06) to (5.6148066 5.6148066 5.6148066) with tilt (-3.5162297e-15 8.7451911e-15 8.4593665e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1833389 estimated absolute RMS force accuracy = 1.6850002e-05 estimated relative force accuracy = 1.1701679e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017764425 -12.631808 1730306.2 1730306.3 1730306.2 -0.033991082 0.00046484268 -0.026697135 -12.631808 1730306.2 1730306.3 1730306.2 -0.033991082 0.00046484268 -0.026697135 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2833054e-06 -1.2829853e-06 -1.2829853e-06) to (5.6162075 5.6148066 5.6148066) with tilt (-3.5162297e-15 8.7451911e-15 8.4593665e-15) triclinic box = (-1.2833054e-06 -1.2833054e-06 -1.2829853e-06) to (5.6162075 5.6162075 5.6148066) with tilt (-3.5162297e-15 8.7451911e-15 8.4593665e-15) triclinic box = (-1.2833054e-06 -1.2833054e-06 -1.2833054e-06) to (5.6162075 5.6162075 5.6162075) with tilt (-3.5162297e-15 8.7451911e-15 8.4593665e-15) triclinic box = (-1.2833054e-06 -1.2833054e-06 -1.2833054e-06) to (5.6162075 5.6162075 5.6162075) with tilt (-3.517107e-15 8.7451911e-15 8.4593665e-15) triclinic box = (-1.2833054e-06 -1.2833054e-06 -1.2833054e-06) to (5.6162075 5.6162075 5.6162075) with tilt (-3.517107e-15 8.747373e-15 8.4593665e-15) triclinic box = (-1.2833054e-06 -1.2833054e-06 -1.2833054e-06) to (5.6162075 5.6162075 5.6162075) with tilt (-3.517107e-15 8.747373e-15 8.4614771e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18333635 estimated absolute RMS force accuracy = 1.6848302e-05 estimated relative force accuracy = 1.1700498e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017786115 -12.629856 1727060 1727060 1727060 0.016022461 0.024429061 0.045482474 -12.629856 1727060 1727060 1727060 0.016022461 0.024429061 0.045482474 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50308 ave 50308 max 50308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50308 Ave neighs/atom = 2515.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2836255e-06 -1.2833054e-06 -1.2833054e-06) to (5.6176084 5.6162075 5.6162075) with tilt (-3.517107e-15 8.747373e-15 8.4614771e-15) triclinic box = (-1.2836255e-06 -1.2836255e-06 -1.2833054e-06) to (5.6176084 5.6176084 5.6162075) with tilt (-3.517107e-15 8.747373e-15 8.4614771e-15) triclinic box = (-1.2836255e-06 -1.2836255e-06 -1.2836255e-06) to (5.6176084 5.6176084 5.6176084) with tilt (-3.517107e-15 8.747373e-15 8.4614771e-15) triclinic box = (-1.2836255e-06 -1.2836255e-06 -1.2836255e-06) to (5.6176084 5.6176084 5.6176084) with tilt (-3.5179843e-15 8.747373e-15 8.4614771e-15) triclinic box = (-1.2836255e-06 -1.2836255e-06 -1.2836255e-06) to (5.6176084 5.6176084 5.6176084) with tilt (-3.5179843e-15 8.7495549e-15 8.4614771e-15) triclinic box = (-1.2836255e-06 -1.2836255e-06 -1.2836255e-06) to (5.6176084 5.6176084 5.6176084) with tilt (-3.5179843e-15 8.7495549e-15 8.4635877e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1833338 estimated absolute RMS force accuracy = 1.6846603e-05 estimated relative force accuracy = 1.1699319e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017805107 -12.627897 1723821.3 1723821.3 1723821.3 0.00090501345 0.011241159 0.023111894 -12.627897 1723821.3 1723821.3 1723821.3 0.00090501345 0.011241159 0.023111894 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50308 ave 50308 max 50308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50308 Ave neighs/atom = 2515.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2839456e-06 -1.2836255e-06 -1.2836255e-06) to (5.6190093 5.6176084 5.6176084) with tilt (-3.5179843e-15 8.7495549e-15 8.4635877e-15) triclinic box = (-1.2839456e-06 -1.2839456e-06 -1.2836255e-06) to (5.6190093 5.6190093 5.6176084) with tilt (-3.5179843e-15 8.7495549e-15 8.4635877e-15) triclinic box = (-1.2839456e-06 -1.2839456e-06 -1.2839456e-06) to (5.6190093 5.6190093 5.6190093) with tilt (-3.5179843e-15 8.7495549e-15 8.4635877e-15) triclinic box = (-1.2839456e-06 -1.2839456e-06 -1.2839456e-06) to (5.6190093 5.6190093 5.6190093) with tilt (-3.5188616e-15 8.7495549e-15 8.4635877e-15) triclinic box = (-1.2839456e-06 -1.2839456e-06 -1.2839456e-06) to (5.6190093 5.6190093 5.6190093) with tilt (-3.5188616e-15 8.7517369e-15 8.4635877e-15) triclinic box = (-1.2839456e-06 -1.2839456e-06 -1.2839456e-06) to (5.6190093 5.6190093 5.6190093) with tilt (-3.5188616e-15 8.7517369e-15 8.4656983e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18333125 estimated absolute RMS force accuracy = 1.6844907e-05 estimated relative force accuracy = 1.169814e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017765871 -12.625947 1720588.1 1720588.1 1720588.1 0.00060640789 0.018105838 0.011020941 -12.625947 1720588.1 1720588.1 1720588.1 0.00060640789 0.018105838 0.011020941 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50308 ave 50308 max 50308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50308 Ave neighs/atom = 2515.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2842657e-06 -1.2839456e-06 -1.2839456e-06) to (5.6204102 5.6190093 5.6190093) with tilt (-3.5188616e-15 8.7517369e-15 8.4656983e-15) triclinic box = (-1.2842657e-06 -1.2842657e-06 -1.2839456e-06) to (5.6204102 5.6204102 5.6190093) with tilt (-3.5188616e-15 8.7517369e-15 8.4656983e-15) triclinic box = (-1.2842657e-06 -1.2842657e-06 -1.2842657e-06) to (5.6204102 5.6204102 5.6204102) with tilt (-3.5188616e-15 8.7517369e-15 8.4656983e-15) triclinic box = (-1.2842657e-06 -1.2842657e-06 -1.2842657e-06) to (5.6204102 5.6204102 5.6204102) with tilt (-3.5197389e-15 8.7517369e-15 8.4656983e-15) triclinic box = (-1.2842657e-06 -1.2842657e-06 -1.2842657e-06) to (5.6204102 5.6204102 5.6204102) with tilt (-3.5197389e-15 8.7539188e-15 8.4656983e-15) triclinic box = (-1.2842657e-06 -1.2842657e-06 -1.2842657e-06) to (5.6204102 5.6204102 5.6204102) with tilt (-3.5197389e-15 8.7539188e-15 8.4678089e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1833287 estimated absolute RMS force accuracy = 1.6843211e-05 estimated relative force accuracy = 1.1696963e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017744223 -12.623996 1717362.4 1717362.4 1717362.4 -0.020550105 -0.001841098 -0.0099500673 -12.623996 1717362.4 1717362.4 1717362.4 -0.020550105 -0.001841098 -0.0099500673 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50116 ave 50116 max 50116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50116 Ave neighs/atom = 2505.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2845859e-06 -1.2842657e-06 -1.2842657e-06) to (5.6218111 5.6204102 5.6204102) with tilt (-3.5197389e-15 8.7539188e-15 8.4678089e-15) triclinic box = (-1.2845859e-06 -1.2845859e-06 -1.2842657e-06) to (5.6218111 5.6218111 5.6204102) with tilt (-3.5197389e-15 8.7539188e-15 8.4678089e-15) triclinic box = (-1.2845859e-06 -1.2845859e-06 -1.2845859e-06) to (5.6218111 5.6218111 5.6218111) with tilt (-3.5197389e-15 8.7539188e-15 8.4678089e-15) triclinic box = (-1.2845859e-06 -1.2845859e-06 -1.2845859e-06) to (5.6218111 5.6218111 5.6218111) with tilt (-3.5206163e-15 8.7539188e-15 8.4678089e-15) triclinic box = (-1.2845859e-06 -1.2845859e-06 -1.2845859e-06) to (5.6218111 5.6218111 5.6218111) with tilt (-3.5206163e-15 8.7561007e-15 8.4678089e-15) triclinic box = (-1.2845859e-06 -1.2845859e-06 -1.2845859e-06) to (5.6218111 5.6218111 5.6218111) with tilt (-3.5206163e-15 8.7561007e-15 8.4699196e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18332615 estimated absolute RMS force accuracy = 1.6841517e-05 estimated relative force accuracy = 1.1695786e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017751522 -12.62204 1714142.9 1714142.8 1714142.8 0.0055153133 0.027625128 -0.019058492 -12.62204 1714142.9 1714142.8 1714142.8 0.0055153133 0.027625128 -0.019058492 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50116 ave 50116 max 50116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50116 Ave neighs/atom = 2505.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.284906e-06 -1.2845859e-06 -1.2845859e-06) to (5.623212 5.6218111 5.6218111) with tilt (-3.5206163e-15 8.7561007e-15 8.4699196e-15) triclinic box = (-1.284906e-06 -1.284906e-06 -1.2845859e-06) to (5.623212 5.623212 5.6218111) with tilt (-3.5206163e-15 8.7561007e-15 8.4699196e-15) triclinic box = (-1.284906e-06 -1.284906e-06 -1.284906e-06) to (5.623212 5.623212 5.623212) with tilt (-3.5206163e-15 8.7561007e-15 8.4699196e-15) triclinic box = (-1.284906e-06 -1.284906e-06 -1.284906e-06) to (5.623212 5.623212 5.623212) with tilt (-3.5214936e-15 8.7561007e-15 8.4699196e-15) triclinic box = (-1.284906e-06 -1.284906e-06 -1.284906e-06) to (5.623212 5.623212 5.623212) with tilt (-3.5214936e-15 8.7582827e-15 8.4699196e-15) triclinic box = (-1.284906e-06 -1.284906e-06 -1.284906e-06) to (5.623212 5.623212 5.623212) with tilt (-3.5214936e-15 8.7582827e-15 8.4720302e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1833236 estimated absolute RMS force accuracy = 1.6839825e-05 estimated relative force accuracy = 1.1694611e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017763955 -12.620077 1710929.3 1710929.3 1710929.3 -0.031183924 -0.014226597 -0.012198214 -12.620077 1710929.3 1710929.3 1710929.3 -0.031183924 -0.014226597 -0.012198214 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50116 ave 50116 max 50116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50116 Ave neighs/atom = 2505.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2852261e-06 -1.284906e-06 -1.284906e-06) to (5.6246129 5.623212 5.623212) with tilt (-3.5214936e-15 8.7582827e-15 8.4720302e-15) triclinic box = (-1.2852261e-06 -1.2852261e-06 -1.284906e-06) to (5.6246129 5.6246129 5.623212) with tilt (-3.5214936e-15 8.7582827e-15 8.4720302e-15) triclinic box = (-1.2852261e-06 -1.2852261e-06 -1.2852261e-06) to (5.6246129 5.6246129 5.6246129) with tilt (-3.5214936e-15 8.7582827e-15 8.4720302e-15) triclinic box = (-1.2852261e-06 -1.2852261e-06 -1.2852261e-06) to (5.6246129 5.6246129 5.6246129) with tilt (-3.5223709e-15 8.7582827e-15 8.4720302e-15) triclinic box = (-1.2852261e-06 -1.2852261e-06 -1.2852261e-06) to (5.6246129 5.6246129 5.6246129) with tilt (-3.5223709e-15 8.7604646e-15 8.4720302e-15) triclinic box = (-1.2852261e-06 -1.2852261e-06 -1.2852261e-06) to (5.6246129 5.6246129 5.6246129) with tilt (-3.5223709e-15 8.7604646e-15 8.4741408e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18332106 estimated absolute RMS force accuracy = 1.6838134e-05 estimated relative force accuracy = 1.1693437e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017717402 -12.618113 1707724.1 1707724.1 1707724 -0.029744958 -0.019436925 -0.022770393 -12.618113 1707724.1 1707724.1 1707724 -0.029744958 -0.019436925 -0.022770393 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50116 ave 50116 max 50116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50116 Ave neighs/atom = 2505.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2855462e-06 -1.2852261e-06 -1.2852261e-06) to (5.6260138 5.6246129 5.6246129) with tilt (-3.5223709e-15 8.7604646e-15 8.4741408e-15) triclinic box = (-1.2855462e-06 -1.2855462e-06 -1.2852261e-06) to (5.6260138 5.6260138 5.6246129) with tilt (-3.5223709e-15 8.7604646e-15 8.4741408e-15) triclinic box = (-1.2855462e-06 -1.2855462e-06 -1.2855462e-06) to (5.6260138 5.6260138 5.6260138) with tilt (-3.5223709e-15 8.7604646e-15 8.4741408e-15) triclinic box = (-1.2855462e-06 -1.2855462e-06 -1.2855462e-06) to (5.6260138 5.6260138 5.6260138) with tilt (-3.5232482e-15 8.7604646e-15 8.4741408e-15) triclinic box = (-1.2855462e-06 -1.2855462e-06 -1.2855462e-06) to (5.6260138 5.6260138 5.6260138) with tilt (-3.5232482e-15 8.7626465e-15 8.4741408e-15) triclinic box = (-1.2855462e-06 -1.2855462e-06 -1.2855462e-06) to (5.6260138 5.6260138 5.6260138) with tilt (-3.5232482e-15 8.7626465e-15 8.4762514e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18331851 estimated absolute RMS force accuracy = 1.6836445e-05 estimated relative force accuracy = 1.1692264e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017661507 -12.616171 1704518.5 1704518.5 1704518.5 0.047022283 0.020905075 0.020354268 -12.616171 1704518.5 1704518.5 1704518.5 0.047022283 0.020905075 0.020354268 Loop time of 5.71e-07 on 1 procs for 0 steps with 20 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49924 ave 49924 max 49924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49924 Ave neighs/atom = 2496.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2858663e-06 -1.2855462e-06 -1.2855462e-06) to (5.6274147 5.6260138 5.6260138) with tilt (-3.5232482e-15 8.7626465e-15 8.4762514e-15) triclinic box = (-1.2858663e-06 -1.2858663e-06 -1.2855462e-06) to (5.6274147 5.6274147 5.6260138) with tilt (-3.5232482e-15 8.7626465e-15 8.4762514e-15) triclinic box = (-1.2858663e-06 -1.2858663e-06 -1.2858663e-06) to (5.6274147 5.6274147 5.6274147) with tilt (-3.5232482e-15 8.7626465e-15 8.4762514e-15) triclinic box = (-1.2858663e-06 -1.2858663e-06 -1.2858663e-06) to (5.6274147 5.6274147 5.6274147) with tilt (-3.5241255e-15 8.7626465e-15 8.4762514e-15) triclinic box = (-1.2858663e-06 -1.2858663e-06 -1.2858663e-06) to (5.6274147 5.6274147 5.6274147) with tilt (-3.5241255e-15 8.7648285e-15 8.4762514e-15) triclinic box = (-1.2858663e-06 -1.2858663e-06 -1.2858663e-06) to (5.6274147 5.6274147 5.6274147) with tilt (-3.5241255e-15 8.7648285e-15 8.478362e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18331596 estimated absolute RMS force accuracy = 1.6834757e-05 estimated relative force accuracy = 1.1691092e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017673679 -12.614208 1701325.5 1701325.5 1701325.5 0.018391677 0.0034525459 -0.013860791 -12.614208 1701325.5 1701325.5 1701325.5 0.018391677 0.0034525459 -0.013860791 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49924 ave 49924 max 49924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49924 Ave neighs/atom = 2496.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2861864e-06 -1.2858663e-06 -1.2858663e-06) to (5.6288156 5.6274147 5.6274147) with tilt (-3.5241255e-15 8.7648285e-15 8.478362e-15) triclinic box = (-1.2861864e-06 -1.2861864e-06 -1.2858663e-06) to (5.6288156 5.6288156 5.6274147) with tilt (-3.5241255e-15 8.7648285e-15 8.478362e-15) triclinic box = (-1.2861864e-06 -1.2861864e-06 -1.2861864e-06) to (5.6288156 5.6288156 5.6288156) with tilt (-3.5241255e-15 8.7648285e-15 8.478362e-15) triclinic box = (-1.2861864e-06 -1.2861864e-06 -1.2861864e-06) to (5.6288156 5.6288156 5.6288156) with tilt (-3.5250028e-15 8.7648285e-15 8.478362e-15) triclinic box = (-1.2861864e-06 -1.2861864e-06 -1.2861864e-06) to (5.6288156 5.6288156 5.6288156) with tilt (-3.5250028e-15 8.7670104e-15 8.478362e-15) triclinic box = (-1.2861864e-06 -1.2861864e-06 -1.2861864e-06) to (5.6288156 5.6288156 5.6288156) with tilt (-3.5250028e-15 8.7670104e-15 8.4804727e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18331342 estimated absolute RMS force accuracy = 1.6833071e-05 estimated relative force accuracy = 1.168992e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017656663 -12.61223 1698139.7 1698139.7 1698139.7 -0.040646321 -0.028376001 -0.029337193 -12.61223 1698139.7 1698139.7 1698139.7 -0.040646321 -0.028376001 -0.029337193 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49924 ave 49924 max 49924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49924 Ave neighs/atom = 2496.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2865065e-06 -1.2861864e-06 -1.2861864e-06) to (5.6302165 5.6288156 5.6288156) with tilt (-3.5250028e-15 8.7670104e-15 8.4804727e-15) triclinic box = (-1.2865065e-06 -1.2865065e-06 -1.2861864e-06) to (5.6302165 5.6302165 5.6288156) with tilt (-3.5250028e-15 8.7670104e-15 8.4804727e-15) triclinic box = (-1.2865065e-06 -1.2865065e-06 -1.2865065e-06) to (5.6302165 5.6302165 5.6302165) with tilt (-3.5250028e-15 8.7670104e-15 8.4804727e-15) triclinic box = (-1.2865065e-06 -1.2865065e-06 -1.2865065e-06) to (5.6302165 5.6302165 5.6302165) with tilt (-3.5258801e-15 8.7670104e-15 8.4804727e-15) triclinic box = (-1.2865065e-06 -1.2865065e-06 -1.2865065e-06) to (5.6302165 5.6302165 5.6302165) with tilt (-3.5258801e-15 8.7691923e-15 8.4804727e-15) triclinic box = (-1.2865065e-06 -1.2865065e-06 -1.2865065e-06) to (5.6302165 5.6302165 5.6302165) with tilt (-3.5258801e-15 8.7691923e-15 8.4825833e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18331087 estimated absolute RMS force accuracy = 1.6831386e-05 estimated relative force accuracy = 1.168875e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017649863 -12.610289 1694956.7 1694956.7 1694956.7 0.013657906 0.016471787 0.015307132 -12.610289 1694956.7 1694956.7 1694956.7 0.013657906 0.016471787 0.015307132 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.2868266e-06 -1.2865065e-06 -1.2865065e-06) to (5.6316174 5.6302165 5.6302165) with tilt (-3.5258801e-15 8.7691923e-15 8.4825833e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2865065e-06) to (5.6316174 5.6316174 5.6302165) with tilt (-3.5258801e-15 8.7691923e-15 8.4825833e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5258801e-15 8.7691923e-15 8.4825833e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7691923e-15 8.4825833e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7713743e-15 8.4825833e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7713743e-15 8.4846939e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330833 estimated absolute RMS force accuracy = 1.6829702e-05 estimated relative force accuracy = 1.1687581e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 609 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0.0017603482 -12.60833 1691783.5 1691783.5 1691783.5 0.018302419 0.018288588 0.02270221 -12.60833 1691783.5 1691783.5 1691783.5 0.018302419 0.018288588 0.02270221 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1691783.4751540590078 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7713743e-15 8.4846939e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7713743e-15 8.4846939e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7713743e-15 8.4846939e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7713743e-15 8.4846939e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7713743e-15 8.4846939e-15) triclinic box = (-1.2868266e-06 -1.2868266e-06 -1.2868266e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-3.5267574e-15 8.7713743e-15 8.4846939e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330833 estimated absolute RMS force accuracy = 1.6829702e-05 estimated relative force accuracy = 1.1687581e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 609 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 609 0 -12.60833 1691783.5 1691783.5 1691783.5 0.018302419 0.018288588 0.02270221 -12.60833 1691783.5 1691783.5 1691783.5 0.018302419 0.018288588 0.02270221 612 0 -12.608331 1691783.2 1691783.2 1691783.3 0.0011036559 2.6459274e-05 0.020925887 -12.608331 1691783.2 1691783.2 1691783.3 0.0011036559 2.6459274e-05 0.020925887 Loop time of 0.0920338 on 1 procs for 3 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.6083304616288 -12.6083311598562 -12.6083311598562 Force two-norm initial, final = 326.65911 326.65907 Force max component initial, final = 188.59672 188.5967 Final line search alpha, max atom move = 2.0226744e-12 3.8146973e-10 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079778 | 0.079778 | 0.079778 | 0.0 | 86.68 Bond | 1.5824e-05 | 1.5824e-05 | 1.5824e-05 | 0.0 | 0.02 Kspace | 0.00025284 | 0.00025284 | 0.00025284 | 0.0 | 0.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050101 | 0.0050101 | 0.0050101 | 0.0 | 5.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.608e-06 | 9.608e-06 | 9.608e-06 | 0.0 | 0.01 Other | | 0.006967 | | | 7.57 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330833 estimated absolute RMS force accuracy = 1.6829702e-05 estimated relative force accuracy = 1.1687581e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 612 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 612 0.0017594832 -12.608331 1691783.2 1691783.2 1691783.3 0.0011037627 2.6530035e-05 0.020925808 -12.608331 1691783.2 1691783.2 1691783.3 0.0011037627 2.6530035e-05 0.020925808 614 0.0015947286 -12.60833 1691783.3 1691783.3 1691783.3 0.016476156 0.010622463 -0.0097654499 -12.60833 1691783.3 1691783.3 1691783.3 0.016476156 0.010622463 -0.0097654499 Loop time of 0.00670812 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.6083311598577 -12.6083317430688 -12.608330342881 Force two-norm initial, final = 0.010502088 0.0094088008 Force max component initial, final = 0.0017594832 0.0015947286 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0062399 | 0.0062399 | 0.0062399 | 0.0 | 93.02 Bond | 1.132e-06 | 1.132e-06 | 1.132e-06 | 0.0 | 0.02 Kspace | 2.0749e-05 | 2.0749e-05 | 2.0749e-05 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039366 | 0.00039366 | 0.00039366 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.264e-05 | | | 0.78 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 29 =========================== Changing box ... triclinic box = (-1.3231435e-06 -1.3297924e-06 -1.3297924e-06) to (5.6034593 5.6316174 5.6316174) with tilt (-2.7479529e-15 9.751567e-15 9.7793621e-15) triclinic box = (-1.3231435e-06 -1.3231435e-06 -1.3297924e-06) to (5.6034593 5.6034593 5.6316174) with tilt (-2.7479529e-15 9.751567e-15 9.7793621e-15) triclinic box = (-1.3231435e-06 -1.3231435e-06 -1.3231435e-06) to (5.6034593 5.6034593 5.6034593) with tilt (-2.7479529e-15 9.751567e-15 9.7793621e-15) triclinic box = (-1.3231435e-06 -1.3231435e-06 -1.3231435e-06) to (5.6034593 5.6034593 5.6034593) with tilt (-2.7342131e-15 9.751567e-15 9.7793621e-15) triclinic box = (-1.3231435e-06 -1.3231435e-06 -1.3231435e-06) to (5.6034593 5.6034593 5.6034593) with tilt (-2.7342131e-15 9.7028092e-15 9.7793621e-15) triclinic box = (-1.3231435e-06 -1.3231435e-06 -1.3231435e-06) to (5.6034593 5.6034593 5.6034593) with tilt (-2.7342131e-15 9.7028092e-15 9.7304653e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335959 estimated absolute RMS force accuracy = 1.6863828e-05 estimated relative force accuracy = 1.171128e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016234439 -12.647563 1756847.8 1756847.8 1756847.8 -0.0061733659 -0.030965722 -0.080747161 -12.647563 1756847.8 1756847.8 1756847.8 -0.0061733659 -0.030965722 -0.080747161 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3234759e-06 -1.3231435e-06 -1.3231435e-06) to (5.6048672 5.6034593 5.6034593) with tilt (-2.7342131e-15 9.7028092e-15 9.7304653e-15) triclinic box = (-1.3234759e-06 -1.3234759e-06 -1.3231435e-06) to (5.6048672 5.6048672 5.6034593) with tilt (-2.7342131e-15 9.7028092e-15 9.7304653e-15) triclinic box = (-1.3234759e-06 -1.3234759e-06 -1.3234759e-06) to (5.6048672 5.6048672 5.6048672) with tilt (-2.7342131e-15 9.7028092e-15 9.7304653e-15) triclinic box = (-1.3234759e-06 -1.3234759e-06 -1.3234759e-06) to (5.6048672 5.6048672 5.6048672) with tilt (-2.7349001e-15 9.7028092e-15 9.7304653e-15) triclinic box = (-1.3234759e-06 -1.3234759e-06 -1.3234759e-06) to (5.6048672 5.6048672 5.6048672) with tilt (-2.7349001e-15 9.7052471e-15 9.7304653e-15) triclinic box = (-1.3234759e-06 -1.3234759e-06 -1.3234759e-06) to (5.6048672 5.6048672 5.6048672) with tilt (-2.7349001e-15 9.7052471e-15 9.7329102e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335702 estimated absolute RMS force accuracy = 1.6862107e-05 estimated relative force accuracy = 1.1710085e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016158886 -12.645621 1753529.9 1753529.8 1753529.8 0.0068730491 0.0029775165 -0.0019774444 -12.645621 1753529.9 1753529.8 1753529.8 0.0068730491 0.0029775165 -0.0019774444 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3238084e-06 -1.3234759e-06 -1.3234759e-06) to (5.6062751 5.6048672 5.6048672) with tilt (-2.7349001e-15 9.7052471e-15 9.7329102e-15) triclinic box = (-1.3238084e-06 -1.3238084e-06 -1.3234759e-06) to (5.6062751 5.6062751 5.6048672) with tilt (-2.7349001e-15 9.7052471e-15 9.7329102e-15) triclinic box = (-1.3238084e-06 -1.3238084e-06 -1.3238084e-06) to (5.6062751 5.6062751 5.6062751) with tilt (-2.7349001e-15 9.7052471e-15 9.7329102e-15) triclinic box = (-1.3238084e-06 -1.3238084e-06 -1.3238084e-06) to (5.6062751 5.6062751 5.6062751) with tilt (-2.7355871e-15 9.7052471e-15 9.7329102e-15) triclinic box = (-1.3238084e-06 -1.3238084e-06 -1.3238084e-06) to (5.6062751 5.6062751 5.6062751) with tilt (-2.7355871e-15 9.7076849e-15 9.7329102e-15) triclinic box = (-1.3238084e-06 -1.3238084e-06 -1.3238084e-06) to (5.6062751 5.6062751 5.6062751) with tilt (-2.7355871e-15 9.7076849e-15 9.735355e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335445 estimated absolute RMS force accuracy = 1.6860388e-05 estimated relative force accuracy = 1.1708891e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016204477 -12.643669 1750220.3 1750220.3 1750220.3 -0.0052593949 -0.0065163482 -0.0019820008 -12.643669 1750220.3 1750220.3 1750220.3 -0.0052593949 -0.0065163482 -0.0019820008 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50692 ave 50692 max 50692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50692 Ave neighs/atom = 2534.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3241408e-06 -1.3238084e-06 -1.3238084e-06) to (5.6076831 5.6062751 5.6062751) with tilt (-2.7355871e-15 9.7076849e-15 9.735355e-15) triclinic box = (-1.3241408e-06 -1.3241408e-06 -1.3238084e-06) to (5.6076831 5.6076831 5.6062751) with tilt (-2.7355871e-15 9.7076849e-15 9.735355e-15) triclinic box = (-1.3241408e-06 -1.3241408e-06 -1.3241408e-06) to (5.6076831 5.6076831 5.6076831) with tilt (-2.7355871e-15 9.7076849e-15 9.735355e-15) triclinic box = (-1.3241408e-06 -1.3241408e-06 -1.3241408e-06) to (5.6076831 5.6076831 5.6076831) with tilt (-2.7362741e-15 9.7076849e-15 9.735355e-15) triclinic box = (-1.3241408e-06 -1.3241408e-06 -1.3241408e-06) to (5.6076831 5.6076831 5.6076831) with tilt (-2.7362741e-15 9.7101228e-15 9.735355e-15) triclinic box = (-1.3241408e-06 -1.3241408e-06 -1.3241408e-06) to (5.6076831 5.6076831 5.6076831) with tilt (-2.7362741e-15 9.7101228e-15 9.7377999e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18335189 estimated absolute RMS force accuracy = 1.685867e-05 estimated relative force accuracy = 1.1707698e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016178157 -12.641697 1746918.8 1746918.8 1746918.8 0.0097763427 0.014477743 0.013054388 -12.641697 1746918.8 1746918.8 1746918.8 0.0097763427 0.014477743 0.013054388 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3244733e-06 -1.3241408e-06 -1.3241408e-06) to (5.609091 5.6076831 5.6076831) with tilt (-2.7362741e-15 9.7101228e-15 9.7377999e-15) triclinic box = (-1.3244733e-06 -1.3244733e-06 -1.3241408e-06) to (5.609091 5.609091 5.6076831) with tilt (-2.7362741e-15 9.7101228e-15 9.7377999e-15) triclinic box = (-1.3244733e-06 -1.3244733e-06 -1.3244733e-06) to (5.609091 5.609091 5.609091) with tilt (-2.7362741e-15 9.7101228e-15 9.7377999e-15) triclinic box = (-1.3244733e-06 -1.3244733e-06 -1.3244733e-06) to (5.609091 5.609091 5.609091) with tilt (-2.7369611e-15 9.7101228e-15 9.7377999e-15) triclinic box = (-1.3244733e-06 -1.3244733e-06 -1.3244733e-06) to (5.609091 5.609091 5.609091) with tilt (-2.7369611e-15 9.7125607e-15 9.7377999e-15) triclinic box = (-1.3244733e-06 -1.3244733e-06 -1.3244733e-06) to (5.609091 5.609091 5.609091) with tilt (-2.7369611e-15 9.7125607e-15 9.7402447e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18334932 estimated absolute RMS force accuracy = 1.6856954e-05 estimated relative force accuracy = 1.1706506e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016155801 -12.639756 1743621.8 1743621.8 1743621.8 0.015917453 0.012164968 0.0064728854 -12.639756 1743621.8 1743621.8 1743621.8 0.015917453 0.012164968 0.0064728854 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3248057e-06 -1.3244733e-06 -1.3244733e-06) to (5.6104989 5.609091 5.609091) with tilt (-2.7369611e-15 9.7125607e-15 9.7402447e-15) triclinic box = (-1.3248057e-06 -1.3248057e-06 -1.3244733e-06) to (5.6104989 5.6104989 5.609091) with tilt (-2.7369611e-15 9.7125607e-15 9.7402447e-15) triclinic box = (-1.3248057e-06 -1.3248057e-06 -1.3248057e-06) to (5.6104989 5.6104989 5.6104989) with tilt (-2.7369611e-15 9.7125607e-15 9.7402447e-15) triclinic box = (-1.3248057e-06 -1.3248057e-06 -1.3248057e-06) to (5.6104989 5.6104989 5.6104989) with tilt (-2.7376481e-15 9.7125607e-15 9.7402447e-15) triclinic box = (-1.3248057e-06 -1.3248057e-06 -1.3248057e-06) to (5.6104989 5.6104989 5.6104989) with tilt (-2.7376481e-15 9.7149986e-15 9.7402447e-15) triclinic box = (-1.3248057e-06 -1.3248057e-06 -1.3248057e-06) to (5.6104989 5.6104989 5.6104989) with tilt (-2.7376481e-15 9.7149986e-15 9.7426895e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18334675 estimated absolute RMS force accuracy = 1.6855239e-05 estimated relative force accuracy = 1.1705316e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016185606 -12.637805 1740327.5 1740327.6 1740327.6 -0.01813958 0.0020402308 0.0087045645 -12.637805 1740327.5 1740327.6 1740327.6 -0.01813958 0.0020402308 0.0087045645 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3251382e-06 -1.3248057e-06 -1.3248057e-06) to (5.6119068 5.6104989 5.6104989) with tilt (-2.7376481e-15 9.7149986e-15 9.7426895e-15) triclinic box = (-1.3251382e-06 -1.3251382e-06 -1.3248057e-06) to (5.6119068 5.6119068 5.6104989) with tilt (-2.7376481e-15 9.7149986e-15 9.7426895e-15) triclinic box = (-1.3251382e-06 -1.3251382e-06 -1.3251382e-06) to (5.6119068 5.6119068 5.6119068) with tilt (-2.7376481e-15 9.7149986e-15 9.7426895e-15) triclinic box = (-1.3251382e-06 -1.3251382e-06 -1.3251382e-06) to (5.6119068 5.6119068 5.6119068) with tilt (-2.738335e-15 9.7149986e-15 9.7426895e-15) triclinic box = (-1.3251382e-06 -1.3251382e-06 -1.3251382e-06) to (5.6119068 5.6119068 5.6119068) with tilt (-2.738335e-15 9.7174365e-15 9.7426895e-15) triclinic box = (-1.3251382e-06 -1.3251382e-06 -1.3251382e-06) to (5.6119068 5.6119068 5.6119068) with tilt (-2.738335e-15 9.7174365e-15 9.7451344e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18334419 estimated absolute RMS force accuracy = 1.6853526e-05 estimated relative force accuracy = 1.1704126e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016192066 -12.635836 1737047.3 1737047.3 1737047.3 0.020860039 -0.0065299862 -0.035896255 -12.635836 1737047.3 1737047.3 1737047.3 0.020860039 -0.0065299862 -0.035896255 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3254706e-06 -1.3251382e-06 -1.3251382e-06) to (5.6133147 5.6119068 5.6119068) with tilt (-2.738335e-15 9.7174365e-15 9.7451344e-15) triclinic box = (-1.3254706e-06 -1.3254706e-06 -1.3251382e-06) to (5.6133147 5.6133147 5.6119068) with tilt (-2.738335e-15 9.7174365e-15 9.7451344e-15) triclinic box = (-1.3254706e-06 -1.3254706e-06 -1.3254706e-06) to (5.6133147 5.6133147 5.6133147) with tilt (-2.738335e-15 9.7174365e-15 9.7451344e-15) triclinic box = (-1.3254706e-06 -1.3254706e-06 -1.3254706e-06) to (5.6133147 5.6133147 5.6133147) with tilt (-2.739022e-15 9.7174365e-15 9.7451344e-15) triclinic box = (-1.3254706e-06 -1.3254706e-06 -1.3254706e-06) to (5.6133147 5.6133147 5.6133147) with tilt (-2.739022e-15 9.7198744e-15 9.7451344e-15) triclinic box = (-1.3254706e-06 -1.3254706e-06 -1.3254706e-06) to (5.6133147 5.6133147 5.6133147) with tilt (-2.739022e-15 9.7198744e-15 9.7475792e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18334162 estimated absolute RMS force accuracy = 1.6851814e-05 estimated relative force accuracy = 1.1702937e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016176142 -12.633879 1733770.7 1733770.7 1733770.7 0.038745988 0.021449299 0.045567629 -12.633879 1733770.7 1733770.7 1733770.7 0.038745988 0.021449299 0.045567629 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3258031e-06 -1.3254706e-06 -1.3254706e-06) to (5.6147226 5.6133147 5.6133147) with tilt (-2.739022e-15 9.7198744e-15 9.7475792e-15) triclinic box = (-1.3258031e-06 -1.3258031e-06 -1.3254706e-06) to (5.6147226 5.6147226 5.6133147) with tilt (-2.739022e-15 9.7198744e-15 9.7475792e-15) triclinic box = (-1.3258031e-06 -1.3258031e-06 -1.3258031e-06) to (5.6147226 5.6147226 5.6147226) with tilt (-2.739022e-15 9.7198744e-15 9.7475792e-15) triclinic box = (-1.3258031e-06 -1.3258031e-06 -1.3258031e-06) to (5.6147226 5.6147226 5.6147226) with tilt (-2.739709e-15 9.7198744e-15 9.7475792e-15) triclinic box = (-1.3258031e-06 -1.3258031e-06 -1.3258031e-06) to (5.6147226 5.6147226 5.6147226) with tilt (-2.739709e-15 9.7223123e-15 9.7475792e-15) triclinic box = (-1.3258031e-06 -1.3258031e-06 -1.3258031e-06) to (5.6147226 5.6147226 5.6147226) with tilt (-2.739709e-15 9.7223123e-15 9.7500241e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18333906 estimated absolute RMS force accuracy = 1.6850104e-05 estimated relative force accuracy = 1.1701749e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016128728 -12.631924 1730501.3 1730501.3 1730501.3 -0.027347953 0.00247162 -0.029699585 -12.631924 1730501.3 1730501.3 1730501.3 -0.027347953 0.00247162 -0.029699585 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 2525 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3261355e-06 -1.3258031e-06 -1.3258031e-06) to (5.6161305 5.6147226 5.6147226) with tilt (-2.739709e-15 9.7223123e-15 9.7500241e-15) triclinic box = (-1.3261355e-06 -1.3261355e-06 -1.3258031e-06) to (5.6161305 5.6161305 5.6147226) with tilt (-2.739709e-15 9.7223123e-15 9.7500241e-15) triclinic box = (-1.3261355e-06 -1.3261355e-06 -1.3261355e-06) to (5.6161305 5.6161305 5.6161305) with tilt (-2.739709e-15 9.7223123e-15 9.7500241e-15) triclinic box = (-1.3261355e-06 -1.3261355e-06 -1.3261355e-06) to (5.6161305 5.6161305 5.6161305) with tilt (-2.740396e-15 9.7223123e-15 9.7500241e-15) triclinic box = (-1.3261355e-06 -1.3261355e-06 -1.3261355e-06) to (5.6161305 5.6161305 5.6161305) with tilt (-2.740396e-15 9.7247502e-15 9.7500241e-15) triclinic box = (-1.3261355e-06 -1.3261355e-06 -1.3261355e-06) to (5.6161305 5.6161305 5.6161305) with tilt (-2.740396e-15 9.7247502e-15 9.7524689e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18333649 estimated absolute RMS force accuracy = 1.6848395e-05 estimated relative force accuracy = 1.1700563e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.001614094 -12.629962 1727238.3 1727238.4 1727238.4 0.041842005 0.038570734 0.035535402 -12.629962 1727238.3 1727238.4 1727238.4 0.041842005 0.038570734 0.035535402 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50308 ave 50308 max 50308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50308 Ave neighs/atom = 2515.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.326468e-06 -1.3261355e-06 -1.3261355e-06) to (5.6175384 5.6161305 5.6161305) with tilt (-2.740396e-15 9.7247502e-15 9.7524689e-15) triclinic box = (-1.326468e-06 -1.326468e-06 -1.3261355e-06) to (5.6175384 5.6175384 5.6161305) with tilt (-2.740396e-15 9.7247502e-15 9.7524689e-15) triclinic box = (-1.326468e-06 -1.326468e-06 -1.326468e-06) to (5.6175384 5.6175384 5.6175384) with tilt (-2.740396e-15 9.7247502e-15 9.7524689e-15) triclinic box = (-1.326468e-06 -1.326468e-06 -1.326468e-06) to (5.6175384 5.6175384 5.6175384) with tilt (-2.741083e-15 9.7247502e-15 9.7524689e-15) triclinic box = (-1.326468e-06 -1.326468e-06 -1.326468e-06) to (5.6175384 5.6175384 5.6175384) with tilt (-2.741083e-15 9.7271881e-15 9.7524689e-15) triclinic box = (-1.326468e-06 -1.326468e-06 -1.326468e-06) to (5.6175384 5.6175384 5.6175384) with tilt (-2.741083e-15 9.7271881e-15 9.7549137e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18333393 estimated absolute RMS force accuracy = 1.6846688e-05 estimated relative force accuracy = 1.1699377e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.001616143 -12.627995 1723982.9 1723982.9 1723982.9 -0.027499 -0.020054094 -0.00094676911 -12.627995 1723982.9 1723982.9 1723982.9 -0.027499 -0.020054094 -0.00094676911 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50308 ave 50308 max 50308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50308 Ave neighs/atom = 2515.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3268004e-06 -1.326468e-06 -1.326468e-06) to (5.6189463 5.6175384 5.6175384) with tilt (-2.741083e-15 9.7271881e-15 9.7549137e-15) triclinic box = (-1.3268004e-06 -1.3268004e-06 -1.326468e-06) to (5.6189463 5.6189463 5.6175384) with tilt (-2.741083e-15 9.7271881e-15 9.7549137e-15) triclinic box = (-1.3268004e-06 -1.3268004e-06 -1.3268004e-06) to (5.6189463 5.6189463 5.6189463) with tilt (-2.741083e-15 9.7271881e-15 9.7549137e-15) triclinic box = (-1.3268004e-06 -1.3268004e-06 -1.3268004e-06) to (5.6189463 5.6189463 5.6189463) with tilt (-2.74177e-15 9.7271881e-15 9.7549137e-15) triclinic box = (-1.3268004e-06 -1.3268004e-06 -1.3268004e-06) to (5.6189463 5.6189463 5.6189463) with tilt (-2.74177e-15 9.729626e-15 9.7549137e-15) triclinic box = (-1.3268004e-06 -1.3268004e-06 -1.3268004e-06) to (5.6189463 5.6189463 5.6189463) with tilt (-2.74177e-15 9.729626e-15 9.7573586e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18333136 estimated absolute RMS force accuracy = 1.6844983e-05 estimated relative force accuracy = 1.1698193e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016124216 -12.626034 1720733.3 1720733.3 1720733.3 -0.023244432 -0.00044637224 -0.023363014 -12.626034 1720733.3 1720733.3 1720733.3 -0.023244432 -0.00044637224 -0.023363014 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50308 ave 50308 max 50308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50308 Ave neighs/atom = 2515.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3271329e-06 -1.3268004e-06 -1.3268004e-06) to (5.6203542 5.6189463 5.6189463) with tilt (-2.74177e-15 9.729626e-15 9.7573586e-15) triclinic box = (-1.3271329e-06 -1.3271328e-06 -1.3268004e-06) to (5.6203542 5.6203542 5.6189463) with tilt (-2.74177e-15 9.729626e-15 9.7573586e-15) triclinic box = (-1.3271329e-06 -1.3271328e-06 -1.3271328e-06) to (5.6203542 5.6203542 5.6203542) with tilt (-2.74177e-15 9.729626e-15 9.7573586e-15) triclinic box = (-1.3271329e-06 -1.3271328e-06 -1.3271328e-06) to (5.6203542 5.6203542 5.6203542) with tilt (-2.742457e-15 9.729626e-15 9.7573586e-15) triclinic box = (-1.3271329e-06 -1.3271328e-06 -1.3271328e-06) to (5.6203542 5.6203542 5.6203542) with tilt (-2.742457e-15 9.7320639e-15 9.7573586e-15) triclinic box = (-1.3271329e-06 -1.3271328e-06 -1.3271328e-06) to (5.6203542 5.6203542 5.6203542) with tilt (-2.742457e-15 9.7320639e-15 9.7598034e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1833288 estimated absolute RMS force accuracy = 1.6843279e-05 estimated relative force accuracy = 1.169701e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016092329 -12.624074 1717491.1 1717491.1 1717491.1 0.02768475 0.030401272 0.023460207 -12.624074 1717491.1 1717491.1 1717491.1 0.02768475 0.030401272 0.023460207 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50116 ave 50116 max 50116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50116 Ave neighs/atom = 2505.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3274653e-06 -1.3271328e-06 -1.3271328e-06) to (5.6217621 5.6203542 5.6203542) with tilt (-2.742457e-15 9.7320639e-15 9.7598034e-15) triclinic box = (-1.3274653e-06 -1.3274653e-06 -1.3271328e-06) to (5.6217621 5.6217621 5.6203542) with tilt (-2.742457e-15 9.7320639e-15 9.7598034e-15) triclinic box = (-1.3274653e-06 -1.3274653e-06 -1.3274653e-06) to (5.6217621 5.6217621 5.6217621) with tilt (-2.742457e-15 9.7320639e-15 9.7598034e-15) triclinic box = (-1.3274653e-06 -1.3274653e-06 -1.3274653e-06) to (5.6217621 5.6217621 5.6217621) with tilt (-2.743144e-15 9.7320639e-15 9.7598034e-15) triclinic box = (-1.3274653e-06 -1.3274653e-06 -1.3274653e-06) to (5.6217621 5.6217621 5.6217621) with tilt (-2.743144e-15 9.7345018e-15 9.7598034e-15) triclinic box = (-1.3274653e-06 -1.3274653e-06 -1.3274653e-06) to (5.6217621 5.6217621 5.6217621) with tilt (-2.743144e-15 9.7345018e-15 9.7622483e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18332624 estimated absolute RMS force accuracy = 1.6841576e-05 estimated relative force accuracy = 1.1695828e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016104639 -12.622108 1714255.3 1714255.2 1714255.3 -0.064390765 -0.020453809 -0.03578501 -12.622108 1714255.3 1714255.2 1714255.3 -0.064390765 -0.020453809 -0.03578501 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50116 ave 50116 max 50116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50116 Ave neighs/atom = 2505.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3277977e-06 -1.3274653e-06 -1.3274653e-06) to (5.62317 5.6217621 5.6217621) with tilt (-2.743144e-15 9.7345018e-15 9.7622483e-15) triclinic box = (-1.3277977e-06 -1.3277977e-06 -1.3274653e-06) to (5.62317 5.62317 5.6217621) with tilt (-2.743144e-15 9.7345018e-15 9.7622483e-15) triclinic box = (-1.3277977e-06 -1.3277977e-06 -1.3277977e-06) to (5.62317 5.62317 5.62317) with tilt (-2.743144e-15 9.7345018e-15 9.7622483e-15) triclinic box = (-1.3277977e-06 -1.3277977e-06 -1.3277977e-06) to (5.62317 5.62317 5.62317) with tilt (-2.743831e-15 9.7345018e-15 9.7622483e-15) triclinic box = (-1.3277977e-06 -1.3277977e-06 -1.3277977e-06) to (5.62317 5.62317 5.62317) with tilt (-2.743831e-15 9.7369396e-15 9.7622483e-15) triclinic box = (-1.3277977e-06 -1.3277977e-06 -1.3277977e-06) to (5.62317 5.62317 5.62317) with tilt (-2.743831e-15 9.7369396e-15 9.7646931e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18332368 estimated absolute RMS force accuracy = 1.6839876e-05 estimated relative force accuracy = 1.1694646e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016112824 -12.620138 1711025.2 1711025.2 1711025.2 0.017771386 0.027067109 0.016459303 -12.620138 1711025.2 1711025.2 1711025.2 0.017771386 0.027067109 0.016459303 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50116 ave 50116 max 50116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50116 Ave neighs/atom = 2505.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3281302e-06 -1.3277977e-06 -1.3277977e-06) to (5.6245779 5.62317 5.62317) with tilt (-2.743831e-15 9.7369396e-15 9.7646931e-15) triclinic box = (-1.3281302e-06 -1.3281302e-06 -1.3277977e-06) to (5.6245779 5.6245779 5.62317) with tilt (-2.743831e-15 9.7369396e-15 9.7646931e-15) triclinic box = (-1.3281302e-06 -1.3281302e-06 -1.3281302e-06) to (5.6245779 5.6245779 5.6245779) with tilt (-2.743831e-15 9.7369396e-15 9.7646931e-15) triclinic box = (-1.3281302e-06 -1.3281302e-06 -1.3281302e-06) to (5.6245779 5.6245779 5.6245779) with tilt (-2.7445179e-15 9.7369396e-15 9.7646931e-15) triclinic box = (-1.3281302e-06 -1.3281302e-06 -1.3281302e-06) to (5.6245779 5.6245779 5.6245779) with tilt (-2.7445179e-15 9.7393775e-15 9.7646931e-15) triclinic box = (-1.3281302e-06 -1.3281302e-06 -1.3281302e-06) to (5.6245779 5.6245779 5.6245779) with tilt (-2.7445179e-15 9.7393775e-15 9.7671379e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18332112 estimated absolute RMS force accuracy = 1.6838176e-05 estimated relative force accuracy = 1.1693466e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016074637 -12.618162 1707803.9 1707803.8 1707803.8 -0.0099836367 0.0016740684 -0.025596694 -12.618162 1707803.9 1707803.8 1707803.8 -0.0099836367 0.0016740684 -0.025596694 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50116 ave 50116 max 50116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50116 Ave neighs/atom = 2505.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3284626e-06 -1.3281302e-06 -1.3281302e-06) to (5.6259858 5.6245779 5.6245779) with tilt (-2.7445179e-15 9.7393775e-15 9.7671379e-15) triclinic box = (-1.3284626e-06 -1.3284626e-06 -1.3281302e-06) to (5.6259858 5.6259858 5.6245779) with tilt (-2.7445179e-15 9.7393775e-15 9.7671379e-15) triclinic box = (-1.3284626e-06 -1.3284626e-06 -1.3284626e-06) to (5.6259858 5.6259858 5.6259858) with tilt (-2.7445179e-15 9.7393775e-15 9.7671379e-15) triclinic box = (-1.3284626e-06 -1.3284626e-06 -1.3284626e-06) to (5.6259858 5.6259858 5.6259858) with tilt (-2.7452049e-15 9.7393775e-15 9.7671379e-15) triclinic box = (-1.3284626e-06 -1.3284626e-06 -1.3284626e-06) to (5.6259858 5.6259858 5.6259858) with tilt (-2.7452049e-15 9.7418154e-15 9.7671379e-15) triclinic box = (-1.3284626e-06 -1.3284626e-06 -1.3284626e-06) to (5.6259858 5.6259858 5.6259858) with tilt (-2.7452049e-15 9.7418154e-15 9.7695828e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18331856 estimated absolute RMS force accuracy = 1.6836478e-05 estimated relative force accuracy = 1.1692287e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016005938 -12.616211 1704582.2 1704582.2 1704582.2 0.022072481 0.032425587 0.025618145 -12.616211 1704582.2 1704582.2 1704582.2 0.022072481 0.032425587 0.025618145 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49924 ave 49924 max 49924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49924 Ave neighs/atom = 2496.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3287951e-06 -1.3284626e-06 -1.3284626e-06) to (5.6273937 5.6259858 5.6259858) with tilt (-2.7452049e-15 9.7418154e-15 9.7695828e-15) triclinic box = (-1.3287951e-06 -1.3287951e-06 -1.3284626e-06) to (5.6273937 5.6273937 5.6259858) with tilt (-2.7452049e-15 9.7418154e-15 9.7695828e-15) triclinic box = (-1.3287951e-06 -1.3287951e-06 -1.3287951e-06) to (5.6273937 5.6273937 5.6273937) with tilt (-2.7452049e-15 9.7418154e-15 9.7695828e-15) triclinic box = (-1.3287951e-06 -1.3287951e-06 -1.3287951e-06) to (5.6273937 5.6273937 5.6273937) with tilt (-2.7458919e-15 9.7418154e-15 9.7695828e-15) triclinic box = (-1.3287951e-06 -1.3287951e-06 -1.3287951e-06) to (5.6273937 5.6273937 5.6273937) with tilt (-2.7458919e-15 9.7442533e-15 9.7695828e-15) triclinic box = (-1.3287951e-06 -1.3287951e-06 -1.3287951e-06) to (5.6273937 5.6273937 5.6273937) with tilt (-2.7458919e-15 9.7442533e-15 9.7720276e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183316 estimated absolute RMS force accuracy = 1.6834782e-05 estimated relative force accuracy = 1.1691109e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016022095 -12.614238 1701373.1 1701373.1 1701373 0.010099655 -0.02787042 -0.024049018 -12.614238 1701373.1 1701373.1 1701373 0.010099655 -0.02787042 -0.024049018 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49924 ave 49924 max 49924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49924 Ave neighs/atom = 2496.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3291275e-06 -1.3287951e-06 -1.3287951e-06) to (5.6288016 5.6273937 5.6273937) with tilt (-2.7458919e-15 9.7442533e-15 9.7720276e-15) triclinic box = (-1.3291275e-06 -1.3291275e-06 -1.3287951e-06) to (5.6288016 5.6288016 5.6273937) with tilt (-2.7458919e-15 9.7442533e-15 9.7720276e-15) triclinic box = (-1.3291275e-06 -1.3291275e-06 -1.3291275e-06) to (5.6288016 5.6288016 5.6288016) with tilt (-2.7458919e-15 9.7442533e-15 9.7720276e-15) triclinic box = (-1.3291275e-06 -1.3291275e-06 -1.3291275e-06) to (5.6288016 5.6288016 5.6288016) with tilt (-2.7465789e-15 9.7442533e-15 9.7720276e-15) triclinic box = (-1.3291275e-06 -1.3291275e-06 -1.3291275e-06) to (5.6288016 5.6288016 5.6288016) with tilt (-2.7465789e-15 9.7466912e-15 9.7720276e-15) triclinic box = (-1.3291275e-06 -1.3291275e-06 -1.3291275e-06) to (5.6288016 5.6288016 5.6288016) with tilt (-2.7465789e-15 9.7466912e-15 9.7744725e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18331344 estimated absolute RMS force accuracy = 1.6833087e-05 estimated relative force accuracy = 1.1689932e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016012191 -12.612251 1698171.2 1698171.2 1698171.3 8.1517967e-05 0.0016483764 0.0068371956 -12.612251 1698171.2 1698171.2 1698171.3 8.1517967e-05 0.0016483764 0.0068371956 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49924 ave 49924 max 49924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49924 Ave neighs/atom = 2496.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.32946e-06 -1.3291275e-06 -1.3291275e-06) to (5.6302095 5.6288016 5.6288016) with tilt (-2.7465789e-15 9.7466912e-15 9.7744725e-15) triclinic box = (-1.32946e-06 -1.32946e-06 -1.3291275e-06) to (5.6302095 5.6302095 5.6288016) with tilt (-2.7465789e-15 9.7466912e-15 9.7744725e-15) triclinic box = (-1.32946e-06 -1.32946e-06 -1.32946e-06) to (5.6302095 5.6302095 5.6302095) with tilt (-2.7465789e-15 9.7466912e-15 9.7744725e-15) triclinic box = (-1.32946e-06 -1.32946e-06 -1.32946e-06) to (5.6302095 5.6302095 5.6302095) with tilt (-2.7472659e-15 9.7466912e-15 9.7744725e-15) triclinic box = (-1.32946e-06 -1.32946e-06 -1.32946e-06) to (5.6302095 5.6302095 5.6302095) with tilt (-2.7472659e-15 9.7491291e-15 9.7744725e-15) triclinic box = (-1.32946e-06 -1.32946e-06 -1.32946e-06) to (5.6302095 5.6302095 5.6302095) with tilt (-2.7472659e-15 9.7491291e-15 9.7769173e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18331088 estimated absolute RMS force accuracy = 1.6831394e-05 estimated relative force accuracy = 1.1688756e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0016006708 -12.610299 1694972.3 1694972.4 1694972.4 0.038365924 0.022872375 0.041793846 -12.610299 1694972.3 1694972.4 1694972.4 0.038365924 0.022872375 0.041793846 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3297924e-06 -1.32946e-06 -1.32946e-06) to (5.6316174 5.6302095 5.6302095) with tilt (-2.7472659e-15 9.7491291e-15 9.7769173e-15) triclinic box = (-1.3297924e-06 -1.3297924e-06 -1.32946e-06) to (5.6316174 5.6316174 5.6302095) with tilt (-2.7472659e-15 9.7491291e-15 9.7769173e-15) triclinic box = (-1.3297924e-06 -1.3297924e-06 -1.3297924e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-2.7472659e-15 9.7491291e-15 9.7769173e-15) triclinic box = (-1.3297924e-06 -1.3297924e-06 -1.3297924e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-2.7479529e-15 9.7491291e-15 9.7769173e-15) triclinic box = (-1.3297924e-06 -1.3297924e-06 -1.3297924e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-2.7479529e-15 9.751567e-15 9.7769173e-15) triclinic box = (-1.3297924e-06 -1.3297924e-06 -1.3297924e-06) to (5.6316174 5.6316174 5.6316174) with tilt (-2.7479529e-15 9.751567e-15 9.7793621e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330833 estimated absolute RMS force accuracy = 1.6829702e-05 estimated relative force accuracy = 1.1687581e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015947286 -12.60833 1691783.3 1691783.3 1691783.3 0.016475985 0.010622464 -0.0097654476 -12.60833 1691783.3 1691783.3 1691783.3 0.016475985 0.010622464 -0.0097654476 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3301249e-06 -1.3297924e-06 -1.3297924e-06) to (5.6330253 5.6316174 5.6316174) with tilt (-2.7479529e-15 9.751567e-15 9.7793621e-15) triclinic box = (-1.3301249e-06 -1.3301249e-06 -1.3297924e-06) to (5.6330253 5.6330253 5.6316174) with tilt (-2.7479529e-15 9.751567e-15 9.7793621e-15) triclinic box = (-1.3301249e-06 -1.3301249e-06 -1.3301249e-06) to (5.6330253 5.6330253 5.6330253) with tilt (-2.7479529e-15 9.751567e-15 9.7793621e-15) triclinic box = (-1.3301249e-06 -1.3301249e-06 -1.3301249e-06) to (5.6330253 5.6330253 5.6330253) with tilt (-2.7486399e-15 9.751567e-15 9.7793621e-15) triclinic box = (-1.3301249e-06 -1.3301249e-06 -1.3301249e-06) to (5.6330253 5.6330253 5.6330253) with tilt (-2.7486399e-15 9.7540049e-15 9.7793621e-15) triclinic box = (-1.3301249e-06 -1.3301249e-06 -1.3301249e-06) to (5.6330253 5.6330253 5.6330253) with tilt (-2.7486399e-15 9.7540049e-15 9.781807e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330577 estimated absolute RMS force accuracy = 1.6828012e-05 estimated relative force accuracy = 1.1686408e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015900097 -12.60634 1688602.1 1688602.1 1688602.1 -0.0079315582 0.004413205 0.027455332 -12.60634 1688602.1 1688602.1 1688602.1 -0.0079315582 0.004413205 0.027455332 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3304573e-06 -1.3301249e-06 -1.3301249e-06) to (5.6344332 5.6330253 5.6330253) with tilt (-2.7486399e-15 9.7540049e-15 9.781807e-15) triclinic box = (-1.3304573e-06 -1.3304573e-06 -1.3301249e-06) to (5.6344332 5.6344332 5.6330253) with tilt (-2.7486399e-15 9.7540049e-15 9.781807e-15) triclinic box = (-1.3304573e-06 -1.3304573e-06 -1.3304573e-06) to (5.6344332 5.6344332 5.6344332) with tilt (-2.7486399e-15 9.7540049e-15 9.781807e-15) triclinic box = (-1.3304573e-06 -1.3304573e-06 -1.3304573e-06) to (5.6344332 5.6344332 5.6344332) with tilt (-2.7493269e-15 9.7540049e-15 9.781807e-15) triclinic box = (-1.3304573e-06 -1.3304573e-06 -1.3304573e-06) to (5.6344332 5.6344332 5.6344332) with tilt (-2.7493269e-15 9.7564428e-15 9.781807e-15) triclinic box = (-1.3304573e-06 -1.3304573e-06 -1.3304573e-06) to (5.6344332 5.6344332 5.6344332) with tilt (-2.7493269e-15 9.7564428e-15 9.7842518e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330321 estimated absolute RMS force accuracy = 1.6826323e-05 estimated relative force accuracy = 1.1685235e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015952748 -12.604376 1685422.5 1685422.4 1685422.4 0.025095849 0.031319679 0.010941072 -12.604376 1685422.5 1685422.4 1685422.4 0.025095849 0.031319679 0.010941072 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3307898e-06 -1.3304573e-06 -1.3304573e-06) to (5.6358411 5.6344332 5.6344332) with tilt (-2.7493269e-15 9.7564428e-15 9.7842518e-15) triclinic box = (-1.3307898e-06 -1.3307898e-06 -1.3304573e-06) to (5.6358411 5.6358411 5.6344332) with tilt (-2.7493269e-15 9.7564428e-15 9.7842518e-15) triclinic box = (-1.3307898e-06 -1.3307898e-06 -1.3307898e-06) to (5.6358411 5.6358411 5.6358411) with tilt (-2.7493269e-15 9.7564428e-15 9.7842518e-15) triclinic box = (-1.3307898e-06 -1.3307898e-06 -1.3307898e-06) to (5.6358411 5.6358411 5.6358411) with tilt (-2.7500138e-15 9.7564428e-15 9.7842518e-15) triclinic box = (-1.3307898e-06 -1.3307898e-06 -1.3307898e-06) to (5.6358411 5.6358411 5.6358411) with tilt (-2.7500138e-15 9.7588807e-15 9.7842518e-15) triclinic box = (-1.3307898e-06 -1.3307898e-06 -1.3307898e-06) to (5.6358411 5.6358411 5.6358411) with tilt (-2.7500138e-15 9.7588807e-15 9.7866967e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330066 estimated absolute RMS force accuracy = 1.6824636e-05 estimated relative force accuracy = 1.1684063e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.001585593 -12.602401 1682251.8 1682251.9 1682251.9 0.012206189 0.012043835 -0.0042531549 -12.602401 1682251.8 1682251.9 1682251.9 0.012206189 0.012043835 -0.0042531549 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3311222e-06 -1.3307898e-06 -1.3307898e-06) to (5.637249 5.6358411 5.6358411) with tilt (-2.7500138e-15 9.7588807e-15 9.7866967e-15) triclinic box = (-1.3311222e-06 -1.3311222e-06 -1.3307898e-06) to (5.637249 5.637249 5.6358411) with tilt (-2.7500138e-15 9.7588807e-15 9.7866967e-15) triclinic box = (-1.3311222e-06 -1.3311222e-06 -1.3311222e-06) to (5.637249 5.637249 5.637249) with tilt (-2.7500138e-15 9.7588807e-15 9.7866967e-15) triclinic box = (-1.3311222e-06 -1.3311222e-06 -1.3311222e-06) to (5.637249 5.637249 5.637249) with tilt (-2.7507008e-15 9.7588807e-15 9.7866967e-15) triclinic box = (-1.3311222e-06 -1.3311222e-06 -1.3311222e-06) to (5.637249 5.637249 5.637249) with tilt (-2.7507008e-15 9.7613186e-15 9.7866967e-15) triclinic box = (-1.3311222e-06 -1.3311222e-06 -1.3311222e-06) to (5.637249 5.637249 5.637249) with tilt (-2.7507008e-15 9.7613186e-15 9.7891415e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832981 estimated absolute RMS force accuracy = 1.6822951e-05 estimated relative force accuracy = 1.1682893e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015891632 -12.600414 1679087.6 1679087.5 1679087.6 -0.0044461037 0.0025256303 0.027634546 -12.600414 1679087.6 1679087.5 1679087.6 -0.0044461037 0.0025256303 0.027634546 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3314547e-06 -1.3311222e-06 -1.3311222e-06) to (5.6386569 5.637249 5.637249) with tilt (-2.7507008e-15 9.7613186e-15 9.7891415e-15) triclinic box = (-1.3314547e-06 -1.3314547e-06 -1.3311222e-06) to (5.6386569 5.6386569 5.637249) with tilt (-2.7507008e-15 9.7613186e-15 9.7891415e-15) triclinic box = (-1.3314547e-06 -1.3314547e-06 -1.3314547e-06) to (5.6386569 5.6386569 5.6386569) with tilt (-2.7507008e-15 9.7613186e-15 9.7891415e-15) triclinic box = (-1.3314547e-06 -1.3314547e-06 -1.3314547e-06) to (5.6386569 5.6386569 5.6386569) with tilt (-2.7513878e-15 9.7613186e-15 9.7891415e-15) triclinic box = (-1.3314547e-06 -1.3314547e-06 -1.3314547e-06) to (5.6386569 5.6386569 5.6386569) with tilt (-2.7513878e-15 9.7637565e-15 9.7891415e-15) triclinic box = (-1.3314547e-06 -1.3314547e-06 -1.3314547e-06) to (5.6386569 5.6386569 5.6386569) with tilt (-2.7513878e-15 9.7637565e-15 9.7915863e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18329555 estimated absolute RMS force accuracy = 1.6821266e-05 estimated relative force accuracy = 1.1681723e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015882279 -12.598446 1675927.5 1675927.6 1675927.5 -0.030811196 -0.025093201 -0.018643705 -12.598446 1675927.5 1675927.6 1675927.5 -0.030811196 -0.025093201 -0.018643705 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3317871e-06 -1.3314547e-06 -1.3314547e-06) to (5.6400649 5.6386569 5.6386569) with tilt (-2.7513878e-15 9.7637565e-15 9.7915863e-15) triclinic box = (-1.3317871e-06 -1.3317871e-06 -1.3314547e-06) to (5.6400649 5.6400649 5.6386569) with tilt (-2.7513878e-15 9.7637565e-15 9.7915863e-15) triclinic box = (-1.3317871e-06 -1.3317871e-06 -1.3317871e-06) to (5.6400649 5.6400649 5.6400649) with tilt (-2.7513878e-15 9.7637565e-15 9.7915863e-15) triclinic box = (-1.3317871e-06 -1.3317871e-06 -1.3317871e-06) to (5.6400649 5.6400649 5.6400649) with tilt (-2.7520748e-15 9.7637565e-15 9.7915863e-15) triclinic box = (-1.3317871e-06 -1.3317871e-06 -1.3317871e-06) to (5.6400649 5.6400649 5.6400649) with tilt (-2.7520748e-15 9.7661943e-15 9.7915863e-15) triclinic box = (-1.3317871e-06 -1.3317871e-06 -1.3317871e-06) to (5.6400649 5.6400649 5.6400649) with tilt (-2.7520748e-15 9.7661943e-15 9.7940312e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18329299 estimated absolute RMS force accuracy = 1.6819584e-05 estimated relative force accuracy = 1.1680555e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015867722 -12.596467 1672776.1 1672776.1 1672776.1 0.007953458 -0.014072776 -0.0015353598 -12.596467 1672776.1 1672776.1 1672776.1 0.007953458 -0.014072776 -0.0015353598 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49636 ave 49636 max 49636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49636 Ave neighs/atom = 2481.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3321196e-06 -1.3317871e-06 -1.3317871e-06) to (5.6414728 5.6400649 5.6400649) with tilt (-2.7520748e-15 9.7661943e-15 9.7940312e-15) triclinic box = (-1.3321196e-06 -1.3321196e-06 -1.3317871e-06) to (5.6414728 5.6414728 5.6400649) with tilt (-2.7520748e-15 9.7661943e-15 9.7940312e-15) triclinic box = (-1.3321196e-06 -1.3321196e-06 -1.3321196e-06) to (5.6414728 5.6414728 5.6414728) with tilt (-2.7520748e-15 9.7661943e-15 9.7940312e-15) triclinic box = (-1.3321196e-06 -1.3321196e-06 -1.3321196e-06) to (5.6414728 5.6414728 5.6414728) with tilt (-2.7527618e-15 9.7661943e-15 9.7940312e-15) triclinic box = (-1.3321196e-06 -1.3321196e-06 -1.3321196e-06) to (5.6414728 5.6414728 5.6414728) with tilt (-2.7527618e-15 9.7686322e-15 9.7940312e-15) triclinic box = (-1.3321196e-06 -1.3321196e-06 -1.3321196e-06) to (5.6414728 5.6414728 5.6414728) with tilt (-2.7527618e-15 9.7686322e-15 9.796476e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18329044 estimated absolute RMS force accuracy = 1.6817903e-05 estimated relative force accuracy = 1.1679387e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015823644 -12.594486 1669631.9 1669631.9 1669631.9 0.02400555 0.020737405 0.038786033 -12.594486 1669631.9 1669631.9 1669631.9 0.02400555 0.020737405 0.038786033 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49636 ave 49636 max 49636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49636 Ave neighs/atom = 2481.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.332452e-06 -1.3321196e-06 -1.3321196e-06) to (5.6428807 5.6414728 5.6414728) with tilt (-2.7527618e-15 9.7686322e-15 9.796476e-15) triclinic box = (-1.332452e-06 -1.332452e-06 -1.3321196e-06) to (5.6428807 5.6428807 5.6414728) with tilt (-2.7527618e-15 9.7686322e-15 9.796476e-15) triclinic box = (-1.332452e-06 -1.332452e-06 -1.332452e-06) to (5.6428807 5.6428807 5.6428807) with tilt (-2.7527618e-15 9.7686322e-15 9.796476e-15) triclinic box = (-1.332452e-06 -1.332452e-06 -1.332452e-06) to (5.6428807 5.6428807 5.6428807) with tilt (-2.7534488e-15 9.7686322e-15 9.796476e-15) triclinic box = (-1.332452e-06 -1.332452e-06 -1.332452e-06) to (5.6428807 5.6428807 5.6428807) with tilt (-2.7534488e-15 9.7710701e-15 9.796476e-15) triclinic box = (-1.332452e-06 -1.332452e-06 -1.332452e-06) to (5.6428807 5.6428807 5.6428807) with tilt (-2.7534488e-15 9.7710701e-15 9.7989209e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18328789 estimated absolute RMS force accuracy = 1.6816223e-05 estimated relative force accuracy = 1.1678221e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015828344 -12.592512 1666492.5 1666492.5 1666492.5 0.014192026 -0.0021791047 -0.027670738 -12.592512 1666492.5 1666492.5 1666492.5 0.014192026 -0.0021791047 -0.027670738 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49636 ave 49636 max 49636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49636 Ave neighs/atom = 2481.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3327845e-06 -1.332452e-06 -1.332452e-06) to (5.6442886 5.6428807 5.6428807) with tilt (-2.7534488e-15 9.7710701e-15 9.7989209e-15) triclinic box = (-1.3327845e-06 -1.3327845e-06 -1.332452e-06) to (5.6442886 5.6442886 5.6428807) with tilt (-2.7534488e-15 9.7710701e-15 9.7989209e-15) triclinic box = (-1.3327845e-06 -1.3327845e-06 -1.3327845e-06) to (5.6442886 5.6442886 5.6442886) with tilt (-2.7534488e-15 9.7710701e-15 9.7989209e-15) triclinic box = (-1.3327845e-06 -1.3327845e-06 -1.3327845e-06) to (5.6442886 5.6442886 5.6442886) with tilt (-2.7541358e-15 9.7710701e-15 9.7989209e-15) triclinic box = (-1.3327845e-06 -1.3327845e-06 -1.3327845e-06) to (5.6442886 5.6442886 5.6442886) with tilt (-2.7541358e-15 9.773508e-15 9.7989209e-15) triclinic box = (-1.3327845e-06 -1.3327845e-06 -1.3327845e-06) to (5.6442886 5.6442886 5.6442886) with tilt (-2.7541358e-15 9.773508e-15 9.8013657e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18328534 estimated absolute RMS force accuracy = 1.6814545e-05 estimated relative force accuracy = 1.1677055e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015814256 -12.590525 1663359.6 1663359.6 1663359.7 -0.043785538 -0.021963839 -0.036150564 -12.590525 1663359.6 1663359.6 1663359.7 -0.043785538 -0.021963839 -0.036150564 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49540 ave 49540 max 49540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49540 Ave neighs/atom = 2477 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3331169e-06 -1.3327845e-06 -1.3327845e-06) to (5.6456965 5.6442886 5.6442886) with tilt (-2.7541358e-15 9.773508e-15 9.8013657e-15) triclinic box = (-1.3331169e-06 -1.3331169e-06 -1.3327845e-06) to (5.6456965 5.6456965 5.6442886) with tilt (-2.7541358e-15 9.773508e-15 9.8013657e-15) triclinic box = (-1.3331169e-06 -1.3331169e-06 -1.3331169e-06) to (5.6456965 5.6456965 5.6456965) with tilt (-2.7541358e-15 9.773508e-15 9.8013657e-15) triclinic box = (-1.3331169e-06 -1.3331169e-06 -1.3331169e-06) to (5.6456965 5.6456965 5.6456965) with tilt (-2.7548228e-15 9.773508e-15 9.8013657e-15) triclinic box = (-1.3331169e-06 -1.3331169e-06 -1.3331169e-06) to (5.6456965 5.6456965 5.6456965) with tilt (-2.7548228e-15 9.7759459e-15 9.8013657e-15) triclinic box = (-1.3331169e-06 -1.3331169e-06 -1.3331169e-06) to (5.6456965 5.6456965 5.6456965) with tilt (-2.7548228e-15 9.7759459e-15 9.8038106e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18328278 estimated absolute RMS force accuracy = 1.6812868e-05 estimated relative force accuracy = 1.1675891e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015781104 -12.58854 1660234.1 1660234.1 1660234.1 -0.030521635 -0.00886195 0.00072388866 -12.58854 1660234.1 1660234.1 1660234.1 -0.030521635 -0.00886195 0.00072388866 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49540 ave 49540 max 49540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49540 Ave neighs/atom = 2477 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3334494e-06 -1.3331169e-06 -1.3331169e-06) to (5.6471044 5.6456965 5.6456965) with tilt (-2.7548228e-15 9.7759459e-15 9.8038106e-15) triclinic box = (-1.3334494e-06 -1.3334494e-06 -1.3331169e-06) to (5.6471044 5.6471044 5.6456965) with tilt (-2.7548228e-15 9.7759459e-15 9.8038106e-15) triclinic box = (-1.3334494e-06 -1.3334494e-06 -1.3334494e-06) to (5.6471044 5.6471044 5.6471044) with tilt (-2.7548228e-15 9.7759459e-15 9.8038106e-15) triclinic box = (-1.3334494e-06 -1.3334494e-06 -1.3334494e-06) to (5.6471044 5.6471044 5.6471044) with tilt (-2.7555098e-15 9.7759459e-15 9.8038106e-15) triclinic box = (-1.3334494e-06 -1.3334494e-06 -1.3334494e-06) to (5.6471044 5.6471044 5.6471044) with tilt (-2.7555098e-15 9.7783838e-15 9.8038106e-15) triclinic box = (-1.3334494e-06 -1.3334494e-06 -1.3334494e-06) to (5.6471044 5.6471044 5.6471044) with tilt (-2.7555098e-15 9.7783838e-15 9.8062554e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18328023 estimated absolute RMS force accuracy = 1.6811193e-05 estimated relative force accuracy = 1.1674728e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015785365 -12.586569 1657114.2 1657114.1 1657114.2 -0.0069868189 -0.00052011258 -0.0025262602 -12.586569 1657114.2 1657114.1 1657114.2 -0.0069868189 -0.00052011258 -0.0025262602 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49540 ave 49540 max 49540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49540 Ave neighs/atom = 2477 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3337818e-06 -1.3334494e-06 -1.3334494e-06) to (5.6485123 5.6471044 5.6471044) with tilt (-2.7555098e-15 9.7783838e-15 9.8062554e-15) triclinic box = (-1.3337818e-06 -1.3337818e-06 -1.3334494e-06) to (5.6485123 5.6485123 5.6471044) with tilt (-2.7555098e-15 9.7783838e-15 9.8062554e-15) triclinic box = (-1.3337818e-06 -1.3337818e-06 -1.3337818e-06) to (5.6485123 5.6485123 5.6485123) with tilt (-2.7555098e-15 9.7783838e-15 9.8062554e-15) triclinic box = (-1.3337818e-06 -1.3337818e-06 -1.3337818e-06) to (5.6485123 5.6485123 5.6485123) with tilt (-2.7561967e-15 9.7783838e-15 9.8062554e-15) triclinic box = (-1.3337818e-06 -1.3337818e-06 -1.3337818e-06) to (5.6485123 5.6485123 5.6485123) with tilt (-2.7561967e-15 9.7808217e-15 9.8062554e-15) triclinic box = (-1.3337818e-06 -1.3337818e-06 -1.3337818e-06) to (5.6485123 5.6485123 5.6485123) with tilt (-2.7561967e-15 9.7808217e-15 9.8087002e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18327768 estimated absolute RMS force accuracy = 1.680952e-05 estimated relative force accuracy = 1.1673565e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015774499 -12.584576 1654001.3 1654001.3 1654001.2 -0.010139088 -0.034804967 -0.051883516 -12.584576 1654001.3 1654001.3 1654001.2 -0.010139088 -0.034804967 -0.051883516 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49540 ave 49540 max 49540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49540 Ave neighs/atom = 2477 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3341143e-06 -1.3337818e-06 -1.3337818e-06) to (5.6499202 5.6485123 5.6485123) with tilt (-2.7561967e-15 9.7808217e-15 9.8087002e-15) triclinic box = (-1.3341143e-06 -1.3341143e-06 -1.3337818e-06) to (5.6499202 5.6499202 5.6485123) with tilt (-2.7561967e-15 9.7808217e-15 9.8087002e-15) triclinic box = (-1.3341143e-06 -1.3341143e-06 -1.3341143e-06) to (5.6499202 5.6499202 5.6499202) with tilt (-2.7561967e-15 9.7808217e-15 9.8087002e-15) triclinic box = (-1.3341143e-06 -1.3341143e-06 -1.3341143e-06) to (5.6499202 5.6499202 5.6499202) with tilt (-2.7568837e-15 9.7808217e-15 9.8087002e-15) triclinic box = (-1.3341143e-06 -1.3341143e-06 -1.3341143e-06) to (5.6499202 5.6499202 5.6499202) with tilt (-2.7568837e-15 9.7832596e-15 9.8087002e-15) triclinic box = (-1.3341143e-06 -1.3341143e-06 -1.3341143e-06) to (5.6499202 5.6499202 5.6499202) with tilt (-2.7568837e-15 9.7832596e-15 9.8111451e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18327513 estimated absolute RMS force accuracy = 1.6807848e-05 estimated relative force accuracy = 1.1672404e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015757545 -12.582586 1650897.3 1650897.3 1650897.4 -0.013241573 0.00825827 -0.0044032156 -12.582586 1650897.3 1650897.3 1650897.4 -0.013241573 0.00825827 -0.0044032156 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49348 ave 49348 max 49348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49348 Ave neighs/atom = 2467.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3344467e-06 -1.3341143e-06 -1.3341143e-06) to (5.6513281 5.6499202 5.6499202) with tilt (-2.7568837e-15 9.7832596e-15 9.8111451e-15) triclinic box = (-1.3344467e-06 -1.3344467e-06 -1.3341143e-06) to (5.6513281 5.6513281 5.6499202) with tilt (-2.7568837e-15 9.7832596e-15 9.8111451e-15) triclinic box = (-1.3344467e-06 -1.3344467e-06 -1.3344467e-06) to (5.6513281 5.6513281 5.6513281) with tilt (-2.7568837e-15 9.7832596e-15 9.8111451e-15) triclinic box = (-1.3344467e-06 -1.3344467e-06 -1.3344467e-06) to (5.6513281 5.6513281 5.6513281) with tilt (-2.7575707e-15 9.7832596e-15 9.8111451e-15) triclinic box = (-1.3344467e-06 -1.3344467e-06 -1.3344467e-06) to (5.6513281 5.6513281 5.6513281) with tilt (-2.7575707e-15 9.7856975e-15 9.8111451e-15) triclinic box = (-1.3344467e-06 -1.3344467e-06 -1.3344467e-06) to (5.6513281 5.6513281 5.6513281) with tilt (-2.7575707e-15 9.7856975e-15 9.8135899e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18327258 estimated absolute RMS force accuracy = 1.6806177e-05 estimated relative force accuracy = 1.1671244e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015760052 -12.580612 1647795.9 1647795.9 1647795.9 0.0046299707 0.0062936334 -0.014612479 -12.580612 1647795.9 1647795.9 1647795.9 0.0046299707 0.0062936334 -0.014612479 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49348 ave 49348 max 49348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49348 Ave neighs/atom = 2467.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3347792e-06 -1.3344467e-06 -1.3344467e-06) to (5.652736 5.6513281 5.6513281) with tilt (-2.7575707e-15 9.7856975e-15 9.8135899e-15) triclinic box = (-1.3347792e-06 -1.3347792e-06 -1.3344467e-06) to (5.652736 5.652736 5.6513281) with tilt (-2.7575707e-15 9.7856975e-15 9.8135899e-15) triclinic box = (-1.3347792e-06 -1.3347792e-06 -1.3347792e-06) to (5.652736 5.652736 5.652736) with tilt (-2.7575707e-15 9.7856975e-15 9.8135899e-15) triclinic box = (-1.3347792e-06 -1.3347792e-06 -1.3347792e-06) to (5.652736 5.652736 5.652736) with tilt (-2.7582577e-15 9.7856975e-15 9.8135899e-15) triclinic box = (-1.3347792e-06 -1.3347792e-06 -1.3347792e-06) to (5.652736 5.652736 5.652736) with tilt (-2.7582577e-15 9.7881354e-15 9.8135899e-15) triclinic box = (-1.3347792e-06 -1.3347792e-06 -1.3347792e-06) to (5.652736 5.652736 5.652736) with tilt (-2.7582577e-15 9.7881354e-15 9.8160348e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18327004 estimated absolute RMS force accuracy = 1.6804508e-05 estimated relative force accuracy = 1.1670085e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.00157385 -12.578619 1644701.7 1644701.7 1644701.7 0.0048671025 0.00727653 0.012217621 -12.578619 1644701.7 1644701.7 1644701.7 0.0048671025 0.00727653 0.012217621 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49348 ave 49348 max 49348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49348 Ave neighs/atom = 2467.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3351116e-06 -1.3347792e-06 -1.3347792e-06) to (5.6541439 5.652736 5.652736) with tilt (-2.7582577e-15 9.7881354e-15 9.8160348e-15) triclinic box = (-1.3351116e-06 -1.3351116e-06 -1.3347792e-06) to (5.6541439 5.6541439 5.652736) with tilt (-2.7582577e-15 9.7881354e-15 9.8160348e-15) triclinic box = (-1.3351116e-06 -1.3351116e-06 -1.3351116e-06) to (5.6541439 5.6541439 5.6541439) with tilt (-2.7582577e-15 9.7881354e-15 9.8160348e-15) triclinic box = (-1.3351116e-06 -1.3351116e-06 -1.3351116e-06) to (5.6541439 5.6541439 5.6541439) with tilt (-2.7589447e-15 9.7881354e-15 9.8160348e-15) triclinic box = (-1.3351116e-06 -1.3351116e-06 -1.3351116e-06) to (5.6541439 5.6541439 5.6541439) with tilt (-2.7589447e-15 9.7905733e-15 9.8160348e-15) triclinic box = (-1.3351116e-06 -1.3351116e-06 -1.3351116e-06) to (5.6541439 5.6541439 5.6541439) with tilt (-2.7589447e-15 9.7905733e-15 9.8184796e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18326749 estimated absolute RMS force accuracy = 1.680284e-05 estimated relative force accuracy = 1.1668927e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015713782 -12.576632 1641614.2 1641614.2 1641614.2 0.027605149 0.036618212 0.020549531 -12.576632 1641614.2 1641614.2 1641614.2 0.027605149 0.036618212 0.020549531 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49252 ave 49252 max 49252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49252 Ave neighs/atom = 2462.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3354441e-06 -1.3351116e-06 -1.3351116e-06) to (5.6555518 5.6541439 5.6541439) with tilt (-2.7589447e-15 9.7905733e-15 9.8184796e-15) triclinic box = (-1.3354441e-06 -1.3354441e-06 -1.3351116e-06) to (5.6555518 5.6555518 5.6541439) with tilt (-2.7589447e-15 9.7905733e-15 9.8184796e-15) triclinic box = (-1.3354441e-06 -1.3354441e-06 -1.3354441e-06) to (5.6555518 5.6555518 5.6555518) with tilt (-2.7589447e-15 9.7905733e-15 9.8184796e-15) triclinic box = (-1.3354441e-06 -1.3354441e-06 -1.3354441e-06) to (5.6555518 5.6555518 5.6555518) with tilt (-2.7596317e-15 9.7905733e-15 9.8184796e-15) triclinic box = (-1.3354441e-06 -1.3354441e-06 -1.3354441e-06) to (5.6555518 5.6555518 5.6555518) with tilt (-2.7596317e-15 9.7930112e-15 9.8184796e-15) triclinic box = (-1.3354441e-06 -1.3354441e-06 -1.3354441e-06) to (5.6555518 5.6555518 5.6555518) with tilt (-2.7596317e-15 9.7930112e-15 9.8209244e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18326494 estimated absolute RMS force accuracy = 1.6801174e-05 estimated relative force accuracy = 1.166777e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.001571142 -12.574636 1638535.2 1638535.3 1638535.2 -0.0014621979 -0.0068766473 -0.0081938482 -12.574636 1638535.2 1638535.3 1638535.2 -0.0014621979 -0.0068766473 -0.0081938482 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49252 ave 49252 max 49252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49252 Ave neighs/atom = 2462.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3357765e-06 -1.3354441e-06 -1.3354441e-06) to (5.6569597 5.6555518 5.6555518) with tilt (-2.7596317e-15 9.7930112e-15 9.8209244e-15) triclinic box = (-1.3357765e-06 -1.3357765e-06 -1.3354441e-06) to (5.6569597 5.6569597 5.6555518) with tilt (-2.7596317e-15 9.7930112e-15 9.8209244e-15) triclinic box = (-1.3357765e-06 -1.3357765e-06 -1.3357765e-06) to (5.6569597 5.6569597 5.6569597) with tilt (-2.7596317e-15 9.7930112e-15 9.8209244e-15) triclinic box = (-1.3357765e-06 -1.3357765e-06 -1.3357765e-06) to (5.6569597 5.6569597 5.6569597) with tilt (-2.7603187e-15 9.7930112e-15 9.8209244e-15) triclinic box = (-1.3357765e-06 -1.3357765e-06 -1.3357765e-06) to (5.6569597 5.6569597 5.6569597) with tilt (-2.7603187e-15 9.795449e-15 9.8209244e-15) triclinic box = (-1.3357765e-06 -1.3357765e-06 -1.3357765e-06) to (5.6569597 5.6569597 5.6569597) with tilt (-2.7603187e-15 9.795449e-15 9.8233693e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18326239 estimated absolute RMS force accuracy = 1.679951e-05 estimated relative force accuracy = 1.1666614e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015699466 -12.572666 1635448.9 1635448.9 1635448.9 0.011696852 -0.0087861131 0.012427927 -12.572666 1635448.9 1635448.9 1635448.9 0.011696852 -0.0087861131 0.012427927 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49060 ave 49060 max 49060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49060 Ave neighs/atom = 2453 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.336109e-06 -1.3357765e-06 -1.3357765e-06) to (5.6583676 5.6569597 5.6569597) with tilt (-2.7603187e-15 9.795449e-15 9.8233693e-15) triclinic box = (-1.336109e-06 -1.3361089e-06 -1.3357765e-06) to (5.6583676 5.6583676 5.6569597) with tilt (-2.7603187e-15 9.795449e-15 9.8233693e-15) triclinic box = (-1.336109e-06 -1.3361089e-06 -1.3361089e-06) to (5.6583676 5.6583676 5.6583676) with tilt (-2.7603187e-15 9.795449e-15 9.8233693e-15) triclinic box = (-1.336109e-06 -1.3361089e-06 -1.3361089e-06) to (5.6583676 5.6583676 5.6583676) with tilt (-2.7610057e-15 9.795449e-15 9.8233693e-15) triclinic box = (-1.336109e-06 -1.3361089e-06 -1.3361089e-06) to (5.6583676 5.6583676 5.6583676) with tilt (-2.7610057e-15 9.7978869e-15 9.8233693e-15) triclinic box = (-1.336109e-06 -1.3361089e-06 -1.3361089e-06) to (5.6583676 5.6583676 5.6583676) with tilt (-2.7610057e-15 9.7978869e-15 9.8258141e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18325985 estimated absolute RMS force accuracy = 1.6797847e-05 estimated relative force accuracy = 1.1665459e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015672521 -12.570652 1632383.2 1632383.2 1632383.2 0.0024576777 -0.019212864 0.0030999248 -12.570652 1632383.2 1632383.2 1632383.2 0.0024576777 -0.019212864 0.0030999248 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49060 ave 49060 max 49060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49060 Ave neighs/atom = 2453 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.3364414e-06 -1.3361089e-06 -1.3361089e-06) to (5.6597755 5.6583676 5.6583676) with tilt (-2.7610057e-15 9.7978869e-15 9.8258141e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3361089e-06) to (5.6597755 5.6597755 5.6583676) with tilt (-2.7610057e-15 9.7978869e-15 9.8258141e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7610057e-15 9.7978869e-15 9.8258141e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.7978869e-15 9.8258141e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.8003248e-15 9.8258141e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.8003248e-15 9.828259e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832573 estimated absolute RMS force accuracy = 1.6796185e-05 estimated relative force accuracy = 1.1664305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 614 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0.0015625445 -12.568655 1629320.5 1629320.5 1629320.5 -0.0018138507 -0.0097016618 -0.00093453304 -12.568655 1629320.5 1629320.5 1629320.5 -0.0018138507 -0.0097016618 -0.00093453304 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1629320.5143978248816 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.8003248e-15 9.828259e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.8003248e-15 9.828259e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.8003248e-15 9.828259e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.8003248e-15 9.828259e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.8003248e-15 9.828259e-15) triclinic box = (-1.3364414e-06 -1.3364414e-06 -1.3364414e-06) to (5.6597755 5.6597755 5.6597755) with tilt (-2.7616926e-15 9.8003248e-15 9.828259e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832573 estimated absolute RMS force accuracy = 1.6796185e-05 estimated relative force accuracy = 1.1664305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 614 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 614 0 -12.568655 1629320.5 1629320.5 1629320.5 -0.0018138498 -0.0097016609 -0.00093453249 -12.568655 1629320.5 1629320.5 1629320.5 -0.0018138498 -0.0097016609 -0.00093453249 618 0 -12.568657 1629319.9 1629319.9 1629319.9 0.017958174 0.023558128 0.0070024754 -12.568657 1629319.9 1629319.9 1629319.9 0.017958174 0.023558128 0.0070024754 Loop time of 0.112414 on 1 procs for 4 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5686551516262 -12.5686568114339 -12.5686568114339 Force two-norm initial, final = 319.34103 319.34093 Force max component initial, final = 184.37163 184.37158 Final line search alpha, max atom move = 2.0690268e-12 3.8146973e-10 Iterations, force evaluations = 4 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097136 | 0.097136 | 0.097136 | 0.0 | 86.41 Bond | 1.9655e-05 | 1.9655e-05 | 1.9655e-05 | 0.0 | 0.02 Kspace | 0.00031531 | 0.00031531 | 0.00031531 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062202 | 0.0062202 | 0.0062202 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1496e-05 | 1.1496e-05 | 1.1496e-05 | 0.0 | 0.01 Other | | 0.008712 | | | 7.75 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832573 estimated absolute RMS force accuracy = 1.6796185e-05 estimated relative force accuracy = 1.1664305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 618 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 618 0.0015622139 -12.568657 1629319.9 1629320 1629319.9 0.017958173 0.02355812 0.007002514 -12.568657 1629319.9 1629320 1629319.9 0.017958173 0.02355812 0.007002514 619 0.0015237541 -12.568657 1629319.9 1629319.9 1629319.9 0.028159501 0.011205608 0.023576912 -12.568657 1629319.9 1629319.9 1629319.9 0.028159501 0.011205608 0.023576912 Loop time of 0.00465884 on 1 procs for 1 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.5686568114299 -12.5686568114299 -12.5686565612004 Force two-norm initial, final = 0.010072101 0.0098137349 Force max component initial, final = 0.0015622139 0.0015237541 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0043217 | 0.0043217 | 0.0043217 | 0.0 | 92.76 Bond | 8.72e-07 | 8.72e-07 | 8.72e-07 | 0.0 | 0.02 Kspace | 1.4648e-05 | 1.4648e-05 | 1.4648e-05 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027951 | 0.00027951 | 0.00027951 | 0.0 | 6.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-05 | | | 0.90 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 30 =========================== Changing box ... triclinic box = (-1.417837e-06 -1.4249618e-06 -1.4249618e-06) to (5.6314767 5.6597756 5.6597756) with tilt (-2.7616944e-15 9.2592885e-15 9.4122309e-15) triclinic box = (-1.417837e-06 -1.417837e-06 -1.4249618e-06) to (5.6314767 5.6314767 5.6597756) with tilt (-2.7616944e-15 9.2592885e-15 9.4122309e-15) triclinic box = (-1.417837e-06 -1.417837e-06 -1.417837e-06) to (5.6314767 5.6314767 5.6314767) with tilt (-2.7616944e-15 9.2592885e-15 9.4122309e-15) triclinic box = (-1.417837e-06 -1.417837e-06 -1.417837e-06) to (5.6314767 5.6314767 5.6314767) with tilt (-2.747886e-15 9.2592885e-15 9.4122309e-15) triclinic box = (-1.417837e-06 -1.417837e-06 -1.417837e-06) to (5.6314767 5.6314767 5.6314767) with tilt (-2.747886e-15 9.2129921e-15 9.4122309e-15) triclinic box = (-1.417837e-06 -1.417837e-06 -1.417837e-06) to (5.6314767 5.6314767 5.6314767) with tilt (-2.747886e-15 9.2129921e-15 9.3651697e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330858 estimated absolute RMS force accuracy = 1.6829871e-05 estimated relative force accuracy = 1.1687699e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015566189 -12.608527 1692101.5 1692101.5 1692101.5 0.014387872 0.03061001 0.010160726 -12.608527 1692101.5 1692101.5 1692101.5 0.014387872 0.03061001 0.010160726 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4181932e-06 -1.417837e-06 -1.417837e-06) to (5.6328917 5.6314767 5.6314767) with tilt (-2.747886e-15 9.2129921e-15 9.3651697e-15) triclinic box = (-1.4181932e-06 -1.4181932e-06 -1.417837e-06) to (5.6328917 5.6328917 5.6314767) with tilt (-2.747886e-15 9.2129921e-15 9.3651697e-15) triclinic box = (-1.4181932e-06 -1.4181932e-06 -1.4181932e-06) to (5.6328917 5.6328917 5.6328917) with tilt (-2.747886e-15 9.2129921e-15 9.3651697e-15) triclinic box = (-1.4181932e-06 -1.4181932e-06 -1.4181932e-06) to (5.6328917 5.6328917 5.6328917) with tilt (-2.7485764e-15 9.2129921e-15 9.3651697e-15) triclinic box = (-1.4181932e-06 -1.4181932e-06 -1.4181932e-06) to (5.6328917 5.6328917 5.6328917) with tilt (-2.7485764e-15 9.2153069e-15 9.3651697e-15) triclinic box = (-1.4181932e-06 -1.4181932e-06 -1.4181932e-06) to (5.6328917 5.6328917 5.6328917) with tilt (-2.7485764e-15 9.2153069e-15 9.3675228e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330601 estimated absolute RMS force accuracy = 1.6828172e-05 estimated relative force accuracy = 1.1686519e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015510343 -12.606528 1688903.8 1688903.8 1688903.8 0.0043111581 0.028458215 -0.010353586 -12.606528 1688903.8 1688903.8 1688903.8 0.0043111581 0.028458215 -0.010353586 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4185494e-06 -1.4181932e-06 -1.4181932e-06) to (5.6343066 5.6328917 5.6328917) with tilt (-2.7485764e-15 9.2153069e-15 9.3675228e-15) triclinic box = (-1.4185494e-06 -1.4185494e-06 -1.4181932e-06) to (5.6343066 5.6343066 5.6328917) with tilt (-2.7485764e-15 9.2153069e-15 9.3675228e-15) triclinic box = (-1.4185494e-06 -1.4185494e-06 -1.4185494e-06) to (5.6343066 5.6343066 5.6343066) with tilt (-2.7485764e-15 9.2153069e-15 9.3675228e-15) triclinic box = (-1.4185494e-06 -1.4185494e-06 -1.4185494e-06) to (5.6343066 5.6343066 5.6343066) with tilt (-2.7492668e-15 9.2153069e-15 9.3675228e-15) triclinic box = (-1.4185494e-06 -1.4185494e-06 -1.4185494e-06) to (5.6343066 5.6343066 5.6343066) with tilt (-2.7492668e-15 9.2176217e-15 9.3675228e-15) triclinic box = (-1.4185494e-06 -1.4185494e-06 -1.4185494e-06) to (5.6343066 5.6343066 5.6343066) with tilt (-2.7492668e-15 9.2176217e-15 9.3698759e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330344 estimated absolute RMS force accuracy = 1.6826475e-05 estimated relative force accuracy = 1.168534e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015573459 -12.604552 1685708.3 1685708.3 1685708.3 -0.0082266698 -0.017074768 -0.013272817 -12.604552 1685708.3 1685708.3 1685708.3 -0.0082266698 -0.017074768 -0.013272817 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4189057e-06 -1.4185494e-06 -1.4185494e-06) to (5.6357216 5.6343066 5.6343066) with tilt (-2.7492668e-15 9.2176217e-15 9.3698759e-15) triclinic box = (-1.4189057e-06 -1.4189057e-06 -1.4185494e-06) to (5.6357216 5.6357216 5.6343066) with tilt (-2.7492668e-15 9.2176217e-15 9.3698759e-15) triclinic box = (-1.4189057e-06 -1.4189057e-06 -1.4189057e-06) to (5.6357216 5.6357216 5.6357216) with tilt (-2.7492668e-15 9.2176217e-15 9.3698759e-15) triclinic box = (-1.4189057e-06 -1.4189057e-06 -1.4189057e-06) to (5.6357216 5.6357216 5.6357216) with tilt (-2.7499572e-15 9.2176217e-15 9.3698759e-15) triclinic box = (-1.4189057e-06 -1.4189057e-06 -1.4189057e-06) to (5.6357216 5.6357216 5.6357216) with tilt (-2.7499572e-15 9.2199365e-15 9.3698759e-15) triclinic box = (-1.4189057e-06 -1.4189057e-06 -1.4189057e-06) to (5.6357216 5.6357216 5.6357216) with tilt (-2.7499572e-15 9.2199365e-15 9.3722289e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18330087 estimated absolute RMS force accuracy = 1.6824779e-05 estimated relative force accuracy = 1.1684163e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015470021 -12.602569 1682520.4 1682520.5 1682520.4 -0.001264306 -0.012065424 0.017226906 -12.602569 1682520.4 1682520.5 1682520.4 -0.001264306 -0.012065424 0.017226906 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4192619e-06 -1.4189057e-06 -1.4189057e-06) to (5.6371365 5.6357216 5.6357216) with tilt (-2.7499572e-15 9.2199365e-15 9.3722289e-15) triclinic box = (-1.4192619e-06 -1.4192619e-06 -1.4189057e-06) to (5.6371365 5.6371365 5.6357216) with tilt (-2.7499572e-15 9.2199365e-15 9.3722289e-15) triclinic box = (-1.4192619e-06 -1.4192619e-06 -1.4192619e-06) to (5.6371365 5.6371365 5.6371365) with tilt (-2.7499572e-15 9.2199365e-15 9.3722289e-15) triclinic box = (-1.4192619e-06 -1.4192619e-06 -1.4192619e-06) to (5.6371365 5.6371365 5.6371365) with tilt (-2.7506477e-15 9.2199365e-15 9.3722289e-15) triclinic box = (-1.4192619e-06 -1.4192619e-06 -1.4192619e-06) to (5.6371365 5.6371365 5.6371365) with tilt (-2.7506477e-15 9.2222514e-15 9.3722289e-15) triclinic box = (-1.4192619e-06 -1.4192619e-06 -1.4192619e-06) to (5.6371365 5.6371365 5.6371365) with tilt (-2.7506477e-15 9.2222514e-15 9.374582e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18329831 estimated absolute RMS force accuracy = 1.6823085e-05 estimated relative force accuracy = 1.1682986e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015508925 -12.600573 1679339.9 1679339.9 1679339.9 -0.0078656104 0.016617481 0.0059191596 -12.600573 1679339.9 1679339.9 1679339.9 -0.0078656104 0.016617481 0.0059191596 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4196182e-06 -1.4192619e-06 -1.4192619e-06) to (5.6385514 5.6371365 5.6371365) with tilt (-2.7506477e-15 9.2222514e-15 9.374582e-15) triclinic box = (-1.4196182e-06 -1.4196182e-06 -1.4192619e-06) to (5.6385514 5.6385514 5.6371365) with tilt (-2.7506477e-15 9.2222514e-15 9.374582e-15) triclinic box = (-1.4196182e-06 -1.4196182e-06 -1.4196182e-06) to (5.6385514 5.6385514 5.6385514) with tilt (-2.7506477e-15 9.2222514e-15 9.374582e-15) triclinic box = (-1.4196182e-06 -1.4196182e-06 -1.4196182e-06) to (5.6385514 5.6385514 5.6385514) with tilt (-2.7513381e-15 9.2222514e-15 9.374582e-15) triclinic box = (-1.4196182e-06 -1.4196182e-06 -1.4196182e-06) to (5.6385514 5.6385514 5.6385514) with tilt (-2.7513381e-15 9.2245662e-15 9.374582e-15) triclinic box = (-1.4196182e-06 -1.4196182e-06 -1.4196182e-06) to (5.6385514 5.6385514 5.6385514) with tilt (-2.7513381e-15 9.2245662e-15 9.376935e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18329574 estimated absolute RMS force accuracy = 1.6821393e-05 estimated relative force accuracy = 1.1681811e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015498814 -12.598594 1676164 1676163.9 1676164 -0.019890439 -0.018161005 -0.067741756 -12.598594 1676164 1676163.9 1676164 -0.019890439 -0.018161005 -0.067741756 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49732 ave 49732 max 49732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49732 Ave neighs/atom = 2486.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4199744e-06 -1.4196182e-06 -1.4196182e-06) to (5.6399664 5.6385514 5.6385514) with tilt (-2.7513381e-15 9.2245662e-15 9.376935e-15) triclinic box = (-1.4199744e-06 -1.4199744e-06 -1.4196182e-06) to (5.6399664 5.6399664 5.6385514) with tilt (-2.7513381e-15 9.2245662e-15 9.376935e-15) triclinic box = (-1.4199744e-06 -1.4199744e-06 -1.4199744e-06) to (5.6399664 5.6399664 5.6399664) with tilt (-2.7513381e-15 9.2245662e-15 9.376935e-15) triclinic box = (-1.4199744e-06 -1.4199744e-06 -1.4199744e-06) to (5.6399664 5.6399664 5.6399664) with tilt (-2.7520285e-15 9.2245662e-15 9.376935e-15) triclinic box = (-1.4199744e-06 -1.4199744e-06 -1.4199744e-06) to (5.6399664 5.6399664 5.6399664) with tilt (-2.7520285e-15 9.226881e-15 9.376935e-15) triclinic box = (-1.4199744e-06 -1.4199744e-06 -1.4199744e-06) to (5.6399664 5.6399664 5.6399664) with tilt (-2.7520285e-15 9.226881e-15 9.3792881e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18329317 estimated absolute RMS force accuracy = 1.6819701e-05 estimated relative force accuracy = 1.1680636e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015488232 -12.596606 1672995.9 1672995.9 1672995.9 -0.020655077 -0.006596763 -0.011667519 -12.596606 1672995.9 1672995.9 1672995.9 -0.020655077 -0.006596763 -0.011667519 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49636 ave 49636 max 49636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49636 Ave neighs/atom = 2481.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4203306e-06 -1.4199744e-06 -1.4199744e-06) to (5.6413813 5.6399664 5.6399664) with tilt (-2.7520285e-15 9.226881e-15 9.3792881e-15) triclinic box = (-1.4203306e-06 -1.4203306e-06 -1.4199744e-06) to (5.6413813 5.6413813 5.6399664) with tilt (-2.7520285e-15 9.226881e-15 9.3792881e-15) triclinic box = (-1.4203306e-06 -1.4203306e-06 -1.4203306e-06) to (5.6413813 5.6413813 5.6413813) with tilt (-2.7520285e-15 9.226881e-15 9.3792881e-15) triclinic box = (-1.4203306e-06 -1.4203306e-06 -1.4203306e-06) to (5.6413813 5.6413813 5.6413813) with tilt (-2.7527189e-15 9.226881e-15 9.3792881e-15) triclinic box = (-1.4203306e-06 -1.4203306e-06 -1.4203306e-06) to (5.6413813 5.6413813 5.6413813) with tilt (-2.7527189e-15 9.2291958e-15 9.3792881e-15) triclinic box = (-1.4203306e-06 -1.4203306e-06 -1.4203306e-06) to (5.6413813 5.6413813 5.6413813) with tilt (-2.7527189e-15 9.2291958e-15 9.3816412e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18329061 estimated absolute RMS force accuracy = 1.6818012e-05 estimated relative force accuracy = 1.1679463e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015430051 -12.594613 1669835.8 1669835.8 1669835.8 -0.02247665 -0.012331036 -0.049614958 -12.594613 1669835.8 1669835.8 1669835.8 -0.02247665 -0.012331036 -0.049614958 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49636 ave 49636 max 49636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49636 Ave neighs/atom = 2481.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4206869e-06 -1.4203306e-06 -1.4203306e-06) to (5.6427963 5.6413813 5.6413813) with tilt (-2.7527189e-15 9.2291958e-15 9.3816412e-15) triclinic box = (-1.4206869e-06 -1.4206869e-06 -1.4203306e-06) to (5.6427963 5.6427963 5.6413813) with tilt (-2.7527189e-15 9.2291958e-15 9.3816412e-15) triclinic box = (-1.4206869e-06 -1.4206869e-06 -1.4206869e-06) to (5.6427963 5.6427963 5.6427963) with tilt (-2.7527189e-15 9.2291958e-15 9.3816412e-15) triclinic box = (-1.4206869e-06 -1.4206869e-06 -1.4206869e-06) to (5.6427963 5.6427963 5.6427963) with tilt (-2.7534093e-15 9.2291958e-15 9.3816412e-15) triclinic box = (-1.4206869e-06 -1.4206869e-06 -1.4206869e-06) to (5.6427963 5.6427963 5.6427963) with tilt (-2.7534093e-15 9.2315107e-15 9.3816412e-15) triclinic box = (-1.4206869e-06 -1.4206869e-06 -1.4206869e-06) to (5.6427963 5.6427963 5.6427963) with tilt (-2.7534093e-15 9.2315107e-15 9.3839942e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18328804 estimated absolute RMS force accuracy = 1.6816324e-05 estimated relative force accuracy = 1.167829e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015445936 -12.592631 1666680.4 1666680.4 1666680.4 0.052481908 0.041884784 0.034188626 -12.592631 1666680.4 1666680.4 1666680.4 0.052481908 0.041884784 0.034188626 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49636 ave 49636 max 49636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49636 Ave neighs/atom = 2481.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4210431e-06 -1.4206869e-06 -1.4206869e-06) to (5.6442112 5.6427963 5.6427963) with tilt (-2.7534093e-15 9.2315107e-15 9.3839942e-15) triclinic box = (-1.4210431e-06 -1.4210431e-06 -1.4206869e-06) to (5.6442112 5.6442112 5.6427963) with tilt (-2.7534093e-15 9.2315107e-15 9.3839942e-15) triclinic box = (-1.4210431e-06 -1.4210431e-06 -1.4210431e-06) to (5.6442112 5.6442112 5.6442112) with tilt (-2.7534093e-15 9.2315107e-15 9.3839942e-15) triclinic box = (-1.4210431e-06 -1.4210431e-06 -1.4210431e-06) to (5.6442112 5.6442112 5.6442112) with tilt (-2.7540998e-15 9.2315107e-15 9.3839942e-15) triclinic box = (-1.4210431e-06 -1.4210431e-06 -1.4210431e-06) to (5.6442112 5.6442112 5.6442112) with tilt (-2.7540998e-15 9.2338255e-15 9.3839942e-15) triclinic box = (-1.4210431e-06 -1.4210431e-06 -1.4210431e-06) to (5.6442112 5.6442112 5.6442112) with tilt (-2.7540998e-15 9.2338255e-15 9.3863473e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18328548 estimated absolute RMS force accuracy = 1.6814637e-05 estimated relative force accuracy = 1.1677119e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015430435 -12.590634 1663531.6 1663531.5 1663531.6 0.0080925293 0.029293249 0.028260138 -12.590634 1663531.6 1663531.5 1663531.6 0.0080925293 0.029293249 0.028260138 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49540 ave 49540 max 49540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49540 Ave neighs/atom = 2477 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4213994e-06 -1.4210431e-06 -1.4210431e-06) to (5.6456262 5.6442112 5.6442112) with tilt (-2.7540998e-15 9.2338255e-15 9.3863473e-15) triclinic box = (-1.4213994e-06 -1.4213994e-06 -1.4210431e-06) to (5.6456262 5.6456262 5.6442112) with tilt (-2.7540998e-15 9.2338255e-15 9.3863473e-15) triclinic box = (-1.4213994e-06 -1.4213994e-06 -1.4213994e-06) to (5.6456262 5.6456262 5.6456262) with tilt (-2.7540998e-15 9.2338255e-15 9.3863473e-15) triclinic box = (-1.4213994e-06 -1.4213994e-06 -1.4213994e-06) to (5.6456262 5.6456262 5.6456262) with tilt (-2.7547902e-15 9.2338255e-15 9.3863473e-15) triclinic box = (-1.4213994e-06 -1.4213994e-06 -1.4213994e-06) to (5.6456262 5.6456262 5.6456262) with tilt (-2.7547902e-15 9.2361403e-15 9.3863473e-15) triclinic box = (-1.4213994e-06 -1.4213994e-06 -1.4213994e-06) to (5.6456262 5.6456262 5.6456262) with tilt (-2.7547902e-15 9.2361403e-15 9.3887003e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18328291 estimated absolute RMS force accuracy = 1.6812952e-05 estimated relative force accuracy = 1.1675949e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015404706 -12.588638 1660389.8 1660389.8 1660389.8 -0.026241007 -0.019569136 -0.0026880373 -12.588638 1660389.8 1660389.8 1660389.8 -0.026241007 -0.019569136 -0.0026880373 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49540 ave 49540 max 49540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49540 Ave neighs/atom = 2477 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4217556e-06 -1.4213994e-06 -1.4213994e-06) to (5.6470411 5.6456262 5.6456262) with tilt (-2.7547902e-15 9.2361403e-15 9.3887003e-15) triclinic box = (-1.4217556e-06 -1.4217556e-06 -1.4213994e-06) to (5.6470411 5.6470411 5.6456262) with tilt (-2.7547902e-15 9.2361403e-15 9.3887003e-15) triclinic box = (-1.4217556e-06 -1.4217556e-06 -1.4217556e-06) to (5.6470411 5.6470411 5.6470411) with tilt (-2.7547902e-15 9.2361403e-15 9.3887003e-15) triclinic box = (-1.4217556e-06 -1.4217556e-06 -1.4217556e-06) to (5.6470411 5.6470411 5.6470411) with tilt (-2.7554806e-15 9.2361403e-15 9.3887003e-15) triclinic box = (-1.4217556e-06 -1.4217556e-06 -1.4217556e-06) to (5.6470411 5.6470411 5.6470411) with tilt (-2.7554806e-15 9.2384551e-15 9.3887003e-15) triclinic box = (-1.4217556e-06 -1.4217556e-06 -1.4217556e-06) to (5.6470411 5.6470411 5.6470411) with tilt (-2.7554806e-15 9.2384551e-15 9.3910534e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18328035 estimated absolute RMS force accuracy = 1.6811268e-05 estimated relative force accuracy = 1.167478e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015402281 -12.586659 1657254 1657254 1657254 -0.009403462 0.0025335751 0.025444586 -12.586659 1657254 1657254 1657254 -0.009403462 0.0025335751 0.025444586 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49540 ave 49540 max 49540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49540 Ave neighs/atom = 2477 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4221118e-06 -1.4217556e-06 -1.4217556e-06) to (5.648456 5.6470411 5.6470411) with tilt (-2.7554806e-15 9.2384551e-15 9.3910534e-15) triclinic box = (-1.4221118e-06 -1.4221118e-06 -1.4217556e-06) to (5.648456 5.648456 5.6470411) with tilt (-2.7554806e-15 9.2384551e-15 9.3910534e-15) triclinic box = (-1.4221118e-06 -1.4221118e-06 -1.4221118e-06) to (5.648456 5.648456 5.648456) with tilt (-2.7554806e-15 9.2384551e-15 9.3910534e-15) triclinic box = (-1.4221118e-06 -1.4221118e-06 -1.4221118e-06) to (5.648456 5.648456 5.648456) with tilt (-2.756171e-15 9.2384551e-15 9.3910534e-15) triclinic box = (-1.4221118e-06 -1.4221118e-06 -1.4221118e-06) to (5.648456 5.648456 5.648456) with tilt (-2.756171e-15 9.2407699e-15 9.3910534e-15) triclinic box = (-1.4221118e-06 -1.4221118e-06 -1.4221118e-06) to (5.648456 5.648456 5.648456) with tilt (-2.756171e-15 9.2407699e-15 9.3934064e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18327778 estimated absolute RMS force accuracy = 1.6809586e-05 estimated relative force accuracy = 1.1673612e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015384885 -12.584653 1654125.4 1654125.5 1654125.5 0.053137054 0.017316603 0.051002819 -12.584653 1654125.4 1654125.5 1654125.5 0.053137054 0.017316603 0.051002819 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49540 ave 49540 max 49540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49540 Ave neighs/atom = 2477 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4224681e-06 -1.4221118e-06 -1.4221118e-06) to (5.649871 5.648456 5.648456) with tilt (-2.756171e-15 9.2407699e-15 9.3934064e-15) triclinic box = (-1.4224681e-06 -1.4224681e-06 -1.4221118e-06) to (5.649871 5.649871 5.648456) with tilt (-2.756171e-15 9.2407699e-15 9.3934064e-15) triclinic box = (-1.4224681e-06 -1.4224681e-06 -1.4224681e-06) to (5.649871 5.649871 5.649871) with tilt (-2.756171e-15 9.2407699e-15 9.3934064e-15) triclinic box = (-1.4224681e-06 -1.4224681e-06 -1.4224681e-06) to (5.649871 5.649871 5.649871) with tilt (-2.7568615e-15 9.2407699e-15 9.3934064e-15) triclinic box = (-1.4224681e-06 -1.4224681e-06 -1.4224681e-06) to (5.649871 5.649871 5.649871) with tilt (-2.7568615e-15 9.2430848e-15 9.3934064e-15) triclinic box = (-1.4224681e-06 -1.4224681e-06 -1.4224681e-06) to (5.649871 5.649871 5.649871) with tilt (-2.7568615e-15 9.2430848e-15 9.3957595e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18327522 estimated absolute RMS force accuracy = 1.6807906e-05 estimated relative force accuracy = 1.1672445e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015372195 -12.582655 1651005.6 1651005.6 1651005.6 0.019237653 -0.012202484 -0.018458038 -12.582655 1651005.6 1651005.6 1651005.6 0.019237653 -0.012202484 -0.018458038 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49348 ave 49348 max 49348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49348 Ave neighs/atom = 2467.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4228243e-06 -1.4224681e-06 -1.4224681e-06) to (5.6512859 5.649871 5.649871) with tilt (-2.7568615e-15 9.2430848e-15 9.3957595e-15) triclinic box = (-1.4228243e-06 -1.4228243e-06 -1.4224681e-06) to (5.6512859 5.6512859 5.649871) with tilt (-2.7568615e-15 9.2430848e-15 9.3957595e-15) triclinic box = (-1.4228243e-06 -1.4228243e-06 -1.4228243e-06) to (5.6512859 5.6512859 5.6512859) with tilt (-2.7568615e-15 9.2430848e-15 9.3957595e-15) triclinic box = (-1.4228243e-06 -1.4228243e-06 -1.4228243e-06) to (5.6512859 5.6512859 5.6512859) with tilt (-2.7575519e-15 9.2430848e-15 9.3957595e-15) triclinic box = (-1.4228243e-06 -1.4228243e-06 -1.4228243e-06) to (5.6512859 5.6512859 5.6512859) with tilt (-2.7575519e-15 9.2453996e-15 9.3957595e-15) triclinic box = (-1.4228243e-06 -1.4228243e-06 -1.4228243e-06) to (5.6512859 5.6512859 5.6512859) with tilt (-2.7575519e-15 9.2453996e-15 9.3981126e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18327266 estimated absolute RMS force accuracy = 1.6806227e-05 estimated relative force accuracy = 1.1671279e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015377305 -12.58067 1647888.6 1647888.7 1647888.6 0.033510254 0.021089873 0.051152397 -12.58067 1647888.6 1647888.7 1647888.6 0.033510254 0.021089873 0.051152397 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49348 ave 49348 max 49348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49348 Ave neighs/atom = 2467.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4231806e-06 -1.4228243e-06 -1.4228243e-06) to (5.6527009 5.6512859 5.6512859) with tilt (-2.7575519e-15 9.2453996e-15 9.3981126e-15) triclinic box = (-1.4231806e-06 -1.4231806e-06 -1.4228243e-06) to (5.6527009 5.6527009 5.6512859) with tilt (-2.7575519e-15 9.2453996e-15 9.3981126e-15) triclinic box = (-1.4231806e-06 -1.4231806e-06 -1.4231806e-06) to (5.6527009 5.6527009 5.6527009) with tilt (-2.7575519e-15 9.2453996e-15 9.3981126e-15) triclinic box = (-1.4231806e-06 -1.4231806e-06 -1.4231806e-06) to (5.6527009 5.6527009 5.6527009) with tilt (-2.7582423e-15 9.2453996e-15 9.3981126e-15) triclinic box = (-1.4231806e-06 -1.4231806e-06 -1.4231806e-06) to (5.6527009 5.6527009 5.6527009) with tilt (-2.7582423e-15 9.2477144e-15 9.3981126e-15) triclinic box = (-1.4231806e-06 -1.4231806e-06 -1.4231806e-06) to (5.6527009 5.6527009 5.6527009) with tilt (-2.7582423e-15 9.2477144e-15 9.4004656e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832701 estimated absolute RMS force accuracy = 1.680455e-05 estimated relative force accuracy = 1.1670114e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015351678 -12.578668 1644778.6 1644778.6 1644778.6 -0.0039892026 0.0035796168 -0.013555682 -12.578668 1644778.6 1644778.6 1644778.6 -0.0039892026 0.0035796168 -0.013555682 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49348 ave 49348 max 49348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49348 Ave neighs/atom = 2467.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4235368e-06 -1.4231806e-06 -1.4231806e-06) to (5.6541158 5.6527009 5.6527009) with tilt (-2.7582423e-15 9.2477144e-15 9.4004656e-15) triclinic box = (-1.4235368e-06 -1.4235368e-06 -1.4231806e-06) to (5.6541158 5.6541158 5.6527009) with tilt (-2.7582423e-15 9.2477144e-15 9.4004656e-15) triclinic box = (-1.4235368e-06 -1.4235368e-06 -1.4235368e-06) to (5.6541158 5.6541158 5.6541158) with tilt (-2.7582423e-15 9.2477144e-15 9.4004656e-15) triclinic box = (-1.4235368e-06 -1.4235368e-06 -1.4235368e-06) to (5.6541158 5.6541158 5.6541158) with tilt (-2.7589327e-15 9.2477144e-15 9.4004656e-15) triclinic box = (-1.4235368e-06 -1.4235368e-06 -1.4235368e-06) to (5.6541158 5.6541158 5.6541158) with tilt (-2.7589327e-15 9.2500292e-15 9.4004656e-15) triclinic box = (-1.4235368e-06 -1.4235368e-06 -1.4235368e-06) to (5.6541158 5.6541158 5.6541158) with tilt (-2.7589327e-15 9.2500292e-15 9.4028187e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18326754 estimated absolute RMS force accuracy = 1.6802874e-05 estimated relative force accuracy = 1.166895e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015321637 -12.576671 1641675.5 1641675.4 1641675.5 -0.021911357 0.0043022129 -0.034220309 -12.576671 1641675.5 1641675.4 1641675.5 -0.021911357 0.0043022129 -0.034220309 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49252 ave 49252 max 49252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49252 Ave neighs/atom = 2462.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4238931e-06 -1.4235368e-06 -1.4235368e-06) to (5.6555308 5.6541158 5.6541158) with tilt (-2.7589327e-15 9.2500292e-15 9.4028187e-15) triclinic box = (-1.4238931e-06 -1.423893e-06 -1.4235368e-06) to (5.6555308 5.6555308 5.6541158) with tilt (-2.7589327e-15 9.2500292e-15 9.4028187e-15) triclinic box = (-1.4238931e-06 -1.423893e-06 -1.423893e-06) to (5.6555308 5.6555308 5.6555308) with tilt (-2.7589327e-15 9.2500292e-15 9.4028187e-15) triclinic box = (-1.4238931e-06 -1.423893e-06 -1.423893e-06) to (5.6555308 5.6555308 5.6555308) with tilt (-2.7596232e-15 9.2500292e-15 9.4028187e-15) triclinic box = (-1.4238931e-06 -1.423893e-06 -1.423893e-06) to (5.6555308 5.6555308 5.6555308) with tilt (-2.7596232e-15 9.2523441e-15 9.4028187e-15) triclinic box = (-1.4238931e-06 -1.423893e-06 -1.423893e-06) to (5.6555308 5.6555308 5.6555308) with tilt (-2.7596232e-15 9.2523441e-15 9.4051717e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18326498 estimated absolute RMS force accuracy = 1.6801199e-05 estimated relative force accuracy = 1.1667787e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015320768 -12.574666 1638581.1 1638581.1 1638581.1 0.013892707 0.014037139 0.054519514 -12.574666 1638581.1 1638581.1 1638581.1 0.013892707 0.014037139 0.054519514 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49252 ave 49252 max 49252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49252 Ave neighs/atom = 2462.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4242493e-06 -1.423893e-06 -1.423893e-06) to (5.6569457 5.6555308 5.6555308) with tilt (-2.7596232e-15 9.2523441e-15 9.4051717e-15) triclinic box = (-1.4242493e-06 -1.4242493e-06 -1.423893e-06) to (5.6569457 5.6569457 5.6555308) with tilt (-2.7596232e-15 9.2523441e-15 9.4051717e-15) triclinic box = (-1.4242493e-06 -1.4242493e-06 -1.4242493e-06) to (5.6569457 5.6569457 5.6569457) with tilt (-2.7596232e-15 9.2523441e-15 9.4051717e-15) triclinic box = (-1.4242493e-06 -1.4242493e-06 -1.4242493e-06) to (5.6569457 5.6569457 5.6569457) with tilt (-2.7603136e-15 9.2523441e-15 9.4051717e-15) triclinic box = (-1.4242493e-06 -1.4242493e-06 -1.4242493e-06) to (5.6569457 5.6569457 5.6569457) with tilt (-2.7603136e-15 9.2546589e-15 9.4051717e-15) triclinic box = (-1.4242493e-06 -1.4242493e-06 -1.4242493e-06) to (5.6569457 5.6569457 5.6569457) with tilt (-2.7603136e-15 9.2546589e-15 9.4075248e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18326242 estimated absolute RMS force accuracy = 1.6799526e-05 estimated relative force accuracy = 1.1666625e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015315503 -12.572685 1635479.4 1635479.4 1635479.4 -0.022441125 -0.014707595 -0.011484433 -12.572685 1635479.4 1635479.4 1635479.4 -0.022441125 -0.014707595 -0.011484433 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49060 ave 49060 max 49060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49060 Ave neighs/atom = 2453 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4246055e-06 -1.4242493e-06 -1.4242493e-06) to (5.6583607 5.6569457 5.6569457) with tilt (-2.7603136e-15 9.2546589e-15 9.4075248e-15) triclinic box = (-1.4246055e-06 -1.4246055e-06 -1.4242493e-06) to (5.6583607 5.6583607 5.6569457) with tilt (-2.7603136e-15 9.2546589e-15 9.4075248e-15) triclinic box = (-1.4246055e-06 -1.4246055e-06 -1.4246055e-06) to (5.6583607 5.6583607 5.6583607) with tilt (-2.7603136e-15 9.2546589e-15 9.4075248e-15) triclinic box = (-1.4246055e-06 -1.4246055e-06 -1.4246055e-06) to (5.6583607 5.6583607 5.6583607) with tilt (-2.761004e-15 9.2546589e-15 9.4075248e-15) triclinic box = (-1.4246055e-06 -1.4246055e-06 -1.4246055e-06) to (5.6583607 5.6583607 5.6583607) with tilt (-2.761004e-15 9.2569737e-15 9.4075248e-15) triclinic box = (-1.4246055e-06 -1.4246055e-06 -1.4246055e-06) to (5.6583607 5.6583607 5.6583607) with tilt (-2.761004e-15 9.2569737e-15 9.4098778e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18325986 estimated absolute RMS force accuracy = 1.6797855e-05 estimated relative force accuracy = 1.1665465e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015287681 -12.570662 1632398.1 1632398 1632398 -0.0050099057 0.018684108 0.02746528 -12.570662 1632398.1 1632398 1632398 -0.0050099057 0.018684108 0.02746528 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49060 ave 49060 max 49060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49060 Ave neighs/atom = 2453 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4249618e-06 -1.4246055e-06 -1.4246055e-06) to (5.6597756 5.6583607 5.6583607) with tilt (-2.761004e-15 9.2569737e-15 9.4098778e-15) triclinic box = (-1.4249618e-06 -1.4249618e-06 -1.4246055e-06) to (5.6597756 5.6597756 5.6583607) with tilt (-2.761004e-15 9.2569737e-15 9.4098778e-15) triclinic box = (-1.4249618e-06 -1.4249618e-06 -1.4249618e-06) to (5.6597756 5.6597756 5.6597756) with tilt (-2.761004e-15 9.2569737e-15 9.4098778e-15) triclinic box = (-1.4249618e-06 -1.4249618e-06 -1.4249618e-06) to (5.6597756 5.6597756 5.6597756) with tilt (-2.7616944e-15 9.2569737e-15 9.4098778e-15) triclinic box = (-1.4249618e-06 -1.4249618e-06 -1.4249618e-06) to (5.6597756 5.6597756 5.6597756) with tilt (-2.7616944e-15 9.2592885e-15 9.4098778e-15) triclinic box = (-1.4249618e-06 -1.4249618e-06 -1.4249618e-06) to (5.6597756 5.6597756 5.6597756) with tilt (-2.7616944e-15 9.2592885e-15 9.4122309e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832573 estimated absolute RMS force accuracy = 1.6796185e-05 estimated relative force accuracy = 1.1664305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015237541 -12.568657 1629319.9 1629319.9 1629319.9 0.028159834 0.011205774 0.023576913 -12.568657 1629319.9 1629319.9 1629319.9 0.028159834 0.011205774 0.023576913 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.425318e-06 -1.4249618e-06 -1.4249618e-06) to (5.6611905 5.6597756 5.6597756) with tilt (-2.7616944e-15 9.2592885e-15 9.4122309e-15) triclinic box = (-1.425318e-06 -1.425318e-06 -1.4249618e-06) to (5.6611905 5.6611905 5.6597756) with tilt (-2.7616944e-15 9.2592885e-15 9.4122309e-15) triclinic box = (-1.425318e-06 -1.425318e-06 -1.425318e-06) to (5.6611905 5.6611905 5.6611905) with tilt (-2.7616944e-15 9.2592885e-15 9.4122309e-15) triclinic box = (-1.425318e-06 -1.425318e-06 -1.425318e-06) to (5.6611905 5.6611905 5.6611905) with tilt (-2.7623849e-15 9.2592885e-15 9.4122309e-15) triclinic box = (-1.425318e-06 -1.425318e-06 -1.425318e-06) to (5.6611905 5.6611905 5.6611905) with tilt (-2.7623849e-15 9.2616033e-15 9.4122309e-15) triclinic box = (-1.425318e-06 -1.425318e-06 -1.425318e-06) to (5.6611905 5.6611905 5.6611905) with tilt (-2.7623849e-15 9.2616033e-15 9.414584e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18325474 estimated absolute RMS force accuracy = 1.6794516e-05 estimated relative force accuracy = 1.1663146e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.00152049 -12.566664 1626249.3 1626249.2 1626249.3 0.0013545168 0.015622375 0.03808539 -12.566664 1626249.3 1626249.2 1626249.3 0.0013545168 0.015622375 0.03808539 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4256743e-06 -1.425318e-06 -1.425318e-06) to (5.6626055 5.6611905 5.6611905) with tilt (-2.7623849e-15 9.2616033e-15 9.414584e-15) triclinic box = (-1.4256743e-06 -1.4256743e-06 -1.425318e-06) to (5.6626055 5.6626055 5.6611905) with tilt (-2.7623849e-15 9.2616033e-15 9.414584e-15) triclinic box = (-1.4256743e-06 -1.4256743e-06 -1.4256743e-06) to (5.6626055 5.6626055 5.6626055) with tilt (-2.7623849e-15 9.2616033e-15 9.414584e-15) triclinic box = (-1.4256743e-06 -1.4256743e-06 -1.4256743e-06) to (5.6626055 5.6626055 5.6626055) with tilt (-2.7630753e-15 9.2616033e-15 9.414584e-15) triclinic box = (-1.4256743e-06 -1.4256743e-06 -1.4256743e-06) to (5.6626055 5.6626055 5.6626055) with tilt (-2.7630753e-15 9.2639182e-15 9.414584e-15) triclinic box = (-1.4256743e-06 -1.4256743e-06 -1.4256743e-06) to (5.6626055 5.6626055 5.6626055) with tilt (-2.7630753e-15 9.2639182e-15 9.416937e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18325219 estimated absolute RMS force accuracy = 1.6792849e-05 estimated relative force accuracy = 1.1661989e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015217124 -12.564668 1623182.5 1623182.5 1623182.5 -0.017528036 -0.023215896 -0.029375049 -12.564668 1623182.5 1623182.5 1623182.5 -0.017528036 -0.023215896 -0.029375049 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4260305e-06 -1.4256743e-06 -1.4256743e-06) to (5.6640204 5.6626055 5.6626055) with tilt (-2.7630753e-15 9.2639182e-15 9.416937e-15) triclinic box = (-1.4260305e-06 -1.4260305e-06 -1.4256743e-06) to (5.6640204 5.6640204 5.6626055) with tilt (-2.7630753e-15 9.2639182e-15 9.416937e-15) triclinic box = (-1.4260305e-06 -1.4260305e-06 -1.4260305e-06) to (5.6640204 5.6640204 5.6640204) with tilt (-2.7630753e-15 9.2639182e-15 9.416937e-15) triclinic box = (-1.4260305e-06 -1.4260305e-06 -1.4260305e-06) to (5.6640204 5.6640204 5.6640204) with tilt (-2.7637657e-15 9.2639182e-15 9.416937e-15) triclinic box = (-1.4260305e-06 -1.4260305e-06 -1.4260305e-06) to (5.6640204 5.6640204 5.6640204) with tilt (-2.7637657e-15 9.266233e-15 9.416937e-15) triclinic box = (-1.4260305e-06 -1.4260305e-06 -1.4260305e-06) to (5.6640204 5.6640204 5.6640204) with tilt (-2.7637657e-15 9.266233e-15 9.4192901e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18324963 estimated absolute RMS force accuracy = 1.6791184e-05 estimated relative force accuracy = 1.1660832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015151101 -12.562649 1620125.2 1620125.2 1620125.2 -0.011655939 -0.010198707 0.012944178 -12.562649 1620125.2 1620125.2 1620125.2 -0.011655939 -0.010198707 0.012944178 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4263867e-06 -1.4260305e-06 -1.4260305e-06) to (5.6654354 5.6640204 5.6640204) with tilt (-2.7637657e-15 9.266233e-15 9.4192901e-15) triclinic box = (-1.4263867e-06 -1.4263867e-06 -1.4260305e-06) to (5.6654354 5.6654354 5.6640204) with tilt (-2.7637657e-15 9.266233e-15 9.4192901e-15) triclinic box = (-1.4263867e-06 -1.4263867e-06 -1.4263867e-06) to (5.6654354 5.6654354 5.6654354) with tilt (-2.7637657e-15 9.266233e-15 9.4192901e-15) triclinic box = (-1.4263867e-06 -1.4263867e-06 -1.4263867e-06) to (5.6654354 5.6654354 5.6654354) with tilt (-2.7644561e-15 9.266233e-15 9.4192901e-15) triclinic box = (-1.4263867e-06 -1.4263867e-06 -1.4263867e-06) to (5.6654354 5.6654354 5.6654354) with tilt (-2.7644561e-15 9.2685478e-15 9.4192901e-15) triclinic box = (-1.4263867e-06 -1.4263867e-06 -1.4263867e-06) to (5.6654354 5.6654354 5.6654354) with tilt (-2.7644561e-15 9.2685478e-15 9.4216431e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18324708 estimated absolute RMS force accuracy = 1.678952e-05 estimated relative force accuracy = 1.1659676e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015130139 -12.560639 1617071.9 1617071.8 1617071.8 0.013611144 -0.00070972783 0.023466806 -12.560639 1617071.9 1617071.8 1617071.8 0.013611144 -0.00070972783 0.023466806 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.426743e-06 -1.4263867e-06 -1.4263867e-06) to (5.6668503 5.6654354 5.6654354) with tilt (-2.7644561e-15 9.2685478e-15 9.4216431e-15) triclinic box = (-1.426743e-06 -1.426743e-06 -1.4263867e-06) to (5.6668503 5.6668503 5.6654354) with tilt (-2.7644561e-15 9.2685478e-15 9.4216431e-15) triclinic box = (-1.426743e-06 -1.426743e-06 -1.426743e-06) to (5.6668503 5.6668503 5.6668503) with tilt (-2.7644561e-15 9.2685478e-15 9.4216431e-15) triclinic box = (-1.426743e-06 -1.426743e-06 -1.426743e-06) to (5.6668503 5.6668503 5.6668503) with tilt (-2.7651465e-15 9.2685478e-15 9.4216431e-15) triclinic box = (-1.426743e-06 -1.426743e-06 -1.426743e-06) to (5.6668503 5.6668503 5.6668503) with tilt (-2.7651465e-15 9.2708626e-15 9.4216431e-15) triclinic box = (-1.426743e-06 -1.426743e-06 -1.426743e-06) to (5.6668503 5.6668503 5.6668503) with tilt (-2.7651465e-15 9.2708626e-15 9.4239962e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18324452 estimated absolute RMS force accuracy = 1.6787858e-05 estimated relative force accuracy = 1.1658522e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015112612 -12.55865 1614023.1 1614023.1 1614023.1 -0.004738466 0.0012688477 0.0031459337 -12.55865 1614023.1 1614023.1 1614023.1 -0.004738466 0.0012688477 0.0031459337 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4270992e-06 -1.426743e-06 -1.426743e-06) to (5.6682653 5.6668503 5.6668503) with tilt (-2.7651465e-15 9.2708626e-15 9.4239962e-15) triclinic box = (-1.4270992e-06 -1.4270992e-06 -1.426743e-06) to (5.6682653 5.6682653 5.6668503) with tilt (-2.7651465e-15 9.2708626e-15 9.4239962e-15) triclinic box = (-1.4270992e-06 -1.4270992e-06 -1.4270992e-06) to (5.6682653 5.6682653 5.6682653) with tilt (-2.7651465e-15 9.2708626e-15 9.4239962e-15) triclinic box = (-1.4270992e-06 -1.4270992e-06 -1.4270992e-06) to (5.6682653 5.6682653 5.6682653) with tilt (-2.765837e-15 9.2708626e-15 9.4239962e-15) triclinic box = (-1.4270992e-06 -1.4270992e-06 -1.4270992e-06) to (5.6682653 5.6682653 5.6682653) with tilt (-2.765837e-15 9.2731775e-15 9.4239962e-15) triclinic box = (-1.4270992e-06 -1.4270992e-06 -1.4270992e-06) to (5.6682653 5.6682653 5.6682653) with tilt (-2.765837e-15 9.2731775e-15 9.4263492e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18324197 estimated absolute RMS force accuracy = 1.6786197e-05 estimated relative force accuracy = 1.1657368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015079275 -12.556637 1610984.7 1610984.6 1610984.7 -0.01899622 -0.018171927 -0.033080871 -12.556637 1610984.7 1610984.6 1610984.7 -0.01899622 -0.018171927 -0.033080871 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4274555e-06 -1.4270992e-06 -1.4270992e-06) to (5.6696802 5.6682653 5.6682653) with tilt (-2.765837e-15 9.2731775e-15 9.4263492e-15) triclinic box = (-1.4274555e-06 -1.4274555e-06 -1.4270992e-06) to (5.6696802 5.6696802 5.6682653) with tilt (-2.765837e-15 9.2731775e-15 9.4263492e-15) triclinic box = (-1.4274555e-06 -1.4274555e-06 -1.4274555e-06) to (5.6696802 5.6696802 5.6696802) with tilt (-2.765837e-15 9.2731775e-15 9.4263492e-15) triclinic box = (-1.4274555e-06 -1.4274555e-06 -1.4274555e-06) to (5.6696802 5.6696802 5.6696802) with tilt (-2.7665274e-15 9.2731775e-15 9.4263492e-15) triclinic box = (-1.4274555e-06 -1.4274555e-06 -1.4274555e-06) to (5.6696802 5.6696802 5.6696802) with tilt (-2.7665274e-15 9.2754923e-15 9.4263492e-15) triclinic box = (-1.4274555e-06 -1.4274555e-06 -1.4274555e-06) to (5.6696802 5.6696802 5.6696802) with tilt (-2.7665274e-15 9.2754923e-15 9.4287023e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18323941 estimated absolute RMS force accuracy = 1.6784537e-05 estimated relative force accuracy = 1.1656216e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015048038 -12.554615 1607949.3 1607949.4 1607949.4 0.052191091 -0.0032894618 0.011866715 -12.554615 1607949.3 1607949.4 1607949.4 0.052191091 -0.0032894618 0.011866715 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4278117e-06 -1.4274555e-06 -1.4274555e-06) to (5.6710952 5.6696802 5.6696802) with tilt (-2.7665274e-15 9.2754923e-15 9.4287023e-15) triclinic box = (-1.4278117e-06 -1.4278117e-06 -1.4274555e-06) to (5.6710952 5.6710952 5.6696802) with tilt (-2.7665274e-15 9.2754923e-15 9.4287023e-15) triclinic box = (-1.4278117e-06 -1.4278117e-06 -1.4278117e-06) to (5.6710952 5.6710952 5.6710952) with tilt (-2.7665274e-15 9.2754923e-15 9.4287023e-15) triclinic box = (-1.4278117e-06 -1.4278117e-06 -1.4278117e-06) to (5.6710952 5.6710952 5.6710952) with tilt (-2.7672178e-15 9.2754923e-15 9.4287023e-15) triclinic box = (-1.4278117e-06 -1.4278117e-06 -1.4278117e-06) to (5.6710952 5.6710952 5.6710952) with tilt (-2.7672178e-15 9.2778071e-15 9.4287023e-15) triclinic box = (-1.4278117e-06 -1.4278117e-06 -1.4278117e-06) to (5.6710952 5.6710952 5.6710952) with tilt (-2.7672178e-15 9.2778071e-15 9.4310554e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18323686 estimated absolute RMS force accuracy = 1.6782879e-05 estimated relative force accuracy = 1.1655065e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.001498488 -12.552617 1604920.6 1604920.6 1604920.6 -0.0086011633 -0.0098193924 -0.020818732 -12.552617 1604920.6 1604920.6 1604920.6 -0.0086011633 -0.0098193924 -0.020818732 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4281679e-06 -1.4278117e-06 -1.4278117e-06) to (5.6725101 5.6710952 5.6710952) with tilt (-2.7672178e-15 9.2778071e-15 9.4310554e-15) triclinic box = (-1.4281679e-06 -1.4281679e-06 -1.4278117e-06) to (5.6725101 5.6725101 5.6710952) with tilt (-2.7672178e-15 9.2778071e-15 9.4310554e-15) triclinic box = (-1.4281679e-06 -1.4281679e-06 -1.4281679e-06) to (5.6725101 5.6725101 5.6725101) with tilt (-2.7672178e-15 9.2778071e-15 9.4310554e-15) triclinic box = (-1.4281679e-06 -1.4281679e-06 -1.4281679e-06) to (5.6725101 5.6725101 5.6725101) with tilt (-2.7679082e-15 9.2778071e-15 9.4310554e-15) triclinic box = (-1.4281679e-06 -1.4281679e-06 -1.4281679e-06) to (5.6725101 5.6725101 5.6725101) with tilt (-2.7679082e-15 9.2801219e-15 9.4310554e-15) triclinic box = (-1.4281679e-06 -1.4281679e-06 -1.4281679e-06) to (5.6725101 5.6725101 5.6725101) with tilt (-2.7679082e-15 9.2801219e-15 9.4334084e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18323431 estimated absolute RMS force accuracy = 1.6781223e-05 estimated relative force accuracy = 1.1653914e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015006882 -12.550607 1601898.1 1601898.1 1601898.1 0.0362984 0.00054972188 0.032465055 -12.550607 1601898.1 1601898.1 1601898.1 0.0362984 0.00054972188 0.032465055 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4285242e-06 -1.4281679e-06 -1.4281679e-06) to (5.673925 5.6725101 5.6725101) with tilt (-2.7679082e-15 9.2801219e-15 9.4334084e-15) triclinic box = (-1.4285242e-06 -1.4285242e-06 -1.4281679e-06) to (5.673925 5.673925 5.6725101) with tilt (-2.7679082e-15 9.2801219e-15 9.4334084e-15) triclinic box = (-1.4285242e-06 -1.4285242e-06 -1.4285242e-06) to (5.673925 5.673925 5.673925) with tilt (-2.7679082e-15 9.2801219e-15 9.4334084e-15) triclinic box = (-1.4285242e-06 -1.4285242e-06 -1.4285242e-06) to (5.673925 5.673925 5.673925) with tilt (-2.7685987e-15 9.2801219e-15 9.4334084e-15) triclinic box = (-1.4285242e-06 -1.4285242e-06 -1.4285242e-06) to (5.673925 5.673925 5.673925) with tilt (-2.7685987e-15 9.2824367e-15 9.4334084e-15) triclinic box = (-1.4285242e-06 -1.4285242e-06 -1.4285242e-06) to (5.673925 5.673925 5.673925) with tilt (-2.7685987e-15 9.2824367e-15 9.4357615e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18323175 estimated absolute RMS force accuracy = 1.6779568e-05 estimated relative force accuracy = 1.1652765e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0014977541 -12.548599 1598881.5 1598881.5 1598881.5 0.020389641 0.01129589 0.053057758 -12.548599 1598881.5 1598881.5 1598881.5 0.020389641 0.01129589 0.053057758 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4288804e-06 -1.4285242e-06 -1.4285242e-06) to (5.67534 5.673925 5.673925) with tilt (-2.7685987e-15 9.2824367e-15 9.4357615e-15) triclinic box = (-1.4288804e-06 -1.4288804e-06 -1.4285242e-06) to (5.67534 5.67534 5.673925) with tilt (-2.7685987e-15 9.2824367e-15 9.4357615e-15) triclinic box = (-1.4288804e-06 -1.4288804e-06 -1.4288804e-06) to (5.67534 5.67534 5.67534) with tilt (-2.7685987e-15 9.2824367e-15 9.4357615e-15) triclinic box = (-1.4288804e-06 -1.4288804e-06 -1.4288804e-06) to (5.67534 5.67534 5.67534) with tilt (-2.7692891e-15 9.2824367e-15 9.4357615e-15) triclinic box = (-1.4288804e-06 -1.4288804e-06 -1.4288804e-06) to (5.67534 5.67534 5.67534) with tilt (-2.7692891e-15 9.2847516e-15 9.4357615e-15) triclinic box = (-1.4288804e-06 -1.4288804e-06 -1.4288804e-06) to (5.67534 5.67534 5.67534) with tilt (-2.7692891e-15 9.2847516e-15 9.4381145e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832292 estimated absolute RMS force accuracy = 1.6777915e-05 estimated relative force accuracy = 1.1651617e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0014907067 -12.546586 1595871.8 1595871.8 1595871.8 -0.0024105861 -0.0022316218 0.0066817044 -12.546586 1595871.8 1595871.8 1595871.8 -0.0024105861 -0.0022316218 0.0066817044 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4292367e-06 -1.4288804e-06 -1.4288804e-06) to (5.6767549 5.67534 5.67534) with tilt (-2.7692891e-15 9.2847516e-15 9.4381145e-15) triclinic box = (-1.4292367e-06 -1.4292367e-06 -1.4288804e-06) to (5.6767549 5.6767549 5.67534) with tilt (-2.7692891e-15 9.2847516e-15 9.4381145e-15) triclinic box = (-1.4292367e-06 -1.4292367e-06 -1.4292367e-06) to (5.6767549 5.6767549 5.6767549) with tilt (-2.7692891e-15 9.2847516e-15 9.4381145e-15) triclinic box = (-1.4292367e-06 -1.4292367e-06 -1.4292367e-06) to (5.6767549 5.6767549 5.6767549) with tilt (-2.7699795e-15 9.2847516e-15 9.4381145e-15) triclinic box = (-1.4292367e-06 -1.4292367e-06 -1.4292367e-06) to (5.6767549 5.6767549 5.6767549) with tilt (-2.7699795e-15 9.2870664e-15 9.4381145e-15) triclinic box = (-1.4292367e-06 -1.4292367e-06 -1.4292367e-06) to (5.6767549 5.6767549 5.6767549) with tilt (-2.7699795e-15 9.2870664e-15 9.4404676e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18322665 estimated absolute RMS force accuracy = 1.6776263e-05 estimated relative force accuracy = 1.165047e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.001489839 -12.544575 1592868.5 1592868.5 1592868.5 0.010031734 -0.0010468853 0.034923242 -12.544575 1592868.5 1592868.5 1592868.5 0.010031734 -0.0010468853 0.034923242 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 2443.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4295929e-06 -1.4292367e-06 -1.4292367e-06) to (5.6781699 5.6767549 5.6767549) with tilt (-2.7699795e-15 9.2870664e-15 9.4404676e-15) triclinic box = (-1.4295929e-06 -1.4295929e-06 -1.4292367e-06) to (5.6781699 5.6781699 5.6767549) with tilt (-2.7699795e-15 9.2870664e-15 9.4404676e-15) triclinic box = (-1.4295929e-06 -1.4295929e-06 -1.4295929e-06) to (5.6781699 5.6781699 5.6781699) with tilt (-2.7699795e-15 9.2870664e-15 9.4404676e-15) triclinic box = (-1.4295929e-06 -1.4295929e-06 -1.4295929e-06) to (5.6781699 5.6781699 5.6781699) with tilt (-2.7706699e-15 9.2870664e-15 9.4404676e-15) triclinic box = (-1.4295929e-06 -1.4295929e-06 -1.4295929e-06) to (5.6781699 5.6781699 5.6781699) with tilt (-2.7706699e-15 9.2893812e-15 9.4404676e-15) triclinic box = (-1.4295929e-06 -1.4295929e-06 -1.4295929e-06) to (5.6781699 5.6781699 5.6781699) with tilt (-2.7706699e-15 9.2893812e-15 9.4428207e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832241 estimated absolute RMS force accuracy = 1.6774612e-05 estimated relative force accuracy = 1.1649323e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0014896336 -12.54256 1589869.9 1589869.9 1589869.9 -0.054579519 -0.011580869 -0.025350958 -12.54256 1589869.9 1589869.9 1589869.9 -0.054579519 -0.011580869 -0.025350958 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4299491e-06 -1.4295929e-06 -1.4295929e-06) to (5.6795848 5.6781699 5.6781699) with tilt (-2.7706699e-15 9.2893812e-15 9.4428207e-15) triclinic box = (-1.4299491e-06 -1.4299491e-06 -1.4295929e-06) to (5.6795848 5.6795848 5.6781699) with tilt (-2.7706699e-15 9.2893812e-15 9.4428207e-15) triclinic box = (-1.4299491e-06 -1.4299491e-06 -1.4299491e-06) to (5.6795848 5.6795848 5.6795848) with tilt (-2.7706699e-15 9.2893812e-15 9.4428207e-15) triclinic box = (-1.4299491e-06 -1.4299491e-06 -1.4299491e-06) to (5.6795848 5.6795848 5.6795848) with tilt (-2.7713604e-15 9.2893812e-15 9.4428207e-15) triclinic box = (-1.4299491e-06 -1.4299491e-06 -1.4299491e-06) to (5.6795848 5.6795848 5.6795848) with tilt (-2.7713604e-15 9.291696e-15 9.4428207e-15) triclinic box = (-1.4299491e-06 -1.4299491e-06 -1.4299491e-06) to (5.6795848 5.6795848 5.6795848) with tilt (-2.7713604e-15 9.291696e-15 9.4451737e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18322155 estimated absolute RMS force accuracy = 1.6772963e-05 estimated relative force accuracy = 1.1648178e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0014849916 -12.540549 1586878.2 1586878.2 1586878.2 -0.038314984 0.0030829507 0.00224566 -12.540549 1586878.2 1586878.2 1586878.2 -0.038314984 0.0030829507 0.00224566 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4303054e-06 -1.4299491e-06 -1.4299491e-06) to (5.6809998 5.6795848 5.6795848) with tilt (-2.7713604e-15 9.291696e-15 9.4451737e-15) triclinic box = (-1.4303054e-06 -1.4303054e-06 -1.4299491e-06) to (5.6809998 5.6809998 5.6795848) with tilt (-2.7713604e-15 9.291696e-15 9.4451737e-15) triclinic box = (-1.4303054e-06 -1.4303054e-06 -1.4303054e-06) to (5.6809998 5.6809998 5.6809998) with tilt (-2.7713604e-15 9.291696e-15 9.4451737e-15) triclinic box = (-1.4303054e-06 -1.4303054e-06 -1.4303054e-06) to (5.6809998 5.6809998 5.6809998) with tilt (-2.7720508e-15 9.291696e-15 9.4451737e-15) triclinic box = (-1.4303054e-06 -1.4303054e-06 -1.4303054e-06) to (5.6809998 5.6809998 5.6809998) with tilt (-2.7720508e-15 9.2940109e-15 9.4451737e-15) triclinic box = (-1.4303054e-06 -1.4303054e-06 -1.4303054e-06) to (5.6809998 5.6809998 5.6809998) with tilt (-2.7720508e-15 9.2940109e-15 9.4475268e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183219 estimated absolute RMS force accuracy = 1.6771315e-05 estimated relative force accuracy = 1.1647034e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0014965073 -12.538528 1583893.9 1583893.9 1583893.8 -0.033996743 -0.004765663 -0.060586414 -12.538528 1583893.9 1583893.9 1583893.8 -0.033996743 -0.004765663 -0.060586414 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4306616e-06 -1.4303054e-06 -1.4303054e-06) to (5.6824147 5.6809998 5.6809998) with tilt (-2.7720508e-15 9.2940109e-15 9.4475268e-15) triclinic box = (-1.4306616e-06 -1.4306616e-06 -1.4303054e-06) to (5.6824147 5.6824147 5.6809998) with tilt (-2.7720508e-15 9.2940109e-15 9.4475268e-15) triclinic box = (-1.4306616e-06 -1.4306616e-06 -1.4306616e-06) to (5.6824147 5.6824147 5.6824147) with tilt (-2.7720508e-15 9.2940109e-15 9.4475268e-15) triclinic box = (-1.4306616e-06 -1.4306616e-06 -1.4306616e-06) to (5.6824147 5.6824147 5.6824147) with tilt (-2.7727412e-15 9.2940109e-15 9.4475268e-15) triclinic box = (-1.4306616e-06 -1.4306616e-06 -1.4306616e-06) to (5.6824147 5.6824147 5.6824147) with tilt (-2.7727412e-15 9.2963257e-15 9.4475268e-15) triclinic box = (-1.4306616e-06 -1.4306616e-06 -1.4306616e-06) to (5.6824147 5.6824147 5.6824147) with tilt (-2.7727412e-15 9.2963257e-15 9.4498798e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18321645 estimated absolute RMS force accuracy = 1.6769669e-05 estimated relative force accuracy = 1.1645891e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015106739 -12.536515 1580910.2 1580910.2 1580910.2 -0.03106512 -0.015174131 -0.044712843 -12.536515 1580910.2 1580910.2 1580910.2 -0.03106512 -0.015174131 -0.044712843 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4310179e-06 -1.4306616e-06 -1.4306616e-06) to (5.6838296 5.6824147 5.6824147) with tilt (-2.7727412e-15 9.2963257e-15 9.4498798e-15) triclinic box = (-1.4310179e-06 -1.4310179e-06 -1.4306616e-06) to (5.6838296 5.6838296 5.6824147) with tilt (-2.7727412e-15 9.2963257e-15 9.4498798e-15) triclinic box = (-1.4310179e-06 -1.4310179e-06 -1.4310179e-06) to (5.6838296 5.6838296 5.6838296) with tilt (-2.7727412e-15 9.2963257e-15 9.4498798e-15) triclinic box = (-1.4310179e-06 -1.4310179e-06 -1.4310179e-06) to (5.6838296 5.6838296 5.6838296) with tilt (-2.7734316e-15 9.2963257e-15 9.4498798e-15) triclinic box = (-1.4310179e-06 -1.4310179e-06 -1.4310179e-06) to (5.6838296 5.6838296 5.6838296) with tilt (-2.7734316e-15 9.2986405e-15 9.4498798e-15) triclinic box = (-1.4310179e-06 -1.4310179e-06 -1.4310179e-06) to (5.6838296 5.6838296 5.6838296) with tilt (-2.7734316e-15 9.2986405e-15 9.4522329e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18321391 estimated absolute RMS force accuracy = 1.6768025e-05 estimated relative force accuracy = 1.1644749e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015236259 -12.5345 1577936.6 1577936.6 1577936.6 0.029126534 0.0042984806 0.0092456989 -12.5345 1577936.6 1577936.6 1577936.6 0.029126534 0.0042984806 0.0092456989 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4313741e-06 -1.4310179e-06 -1.4310179e-06) to (5.6852446 5.6838296 5.6838296) with tilt (-2.7734316e-15 9.2986405e-15 9.4522329e-15) triclinic box = (-1.4313741e-06 -1.4313741e-06 -1.4310179e-06) to (5.6852446 5.6852446 5.6838296) with tilt (-2.7734316e-15 9.2986405e-15 9.4522329e-15) triclinic box = (-1.4313741e-06 -1.4313741e-06 -1.4313741e-06) to (5.6852446 5.6852446 5.6852446) with tilt (-2.7734316e-15 9.2986405e-15 9.4522329e-15) triclinic box = (-1.4313741e-06 -1.4313741e-06 -1.4313741e-06) to (5.6852446 5.6852446 5.6852446) with tilt (-2.7741221e-15 9.2986405e-15 9.4522329e-15) triclinic box = (-1.4313741e-06 -1.4313741e-06 -1.4313741e-06) to (5.6852446 5.6852446 5.6852446) with tilt (-2.7741221e-15 9.3009553e-15 9.4522329e-15) triclinic box = (-1.4313741e-06 -1.4313741e-06 -1.4313741e-06) to (5.6852446 5.6852446 5.6852446) with tilt (-2.7741221e-15 9.3009553e-15 9.4545859e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18321136 estimated absolute RMS force accuracy = 1.6766382e-05 estimated relative force accuracy = 1.1643608e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015359237 -12.532492 1574968.4 1574968.4 1574968.4 0.052235174 0.034088605 0.035495484 -12.532492 1574968.4 1574968.4 1574968.4 0.052235174 0.034088605 0.035495484 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4317303e-06 -1.4313741e-06 -1.4313741e-06) to (5.6866595 5.6852446 5.6852446) with tilt (-2.7741221e-15 9.3009553e-15 9.4545859e-15) triclinic box = (-1.4317303e-06 -1.4317303e-06 -1.4313741e-06) to (5.6866595 5.6866595 5.6852446) with tilt (-2.7741221e-15 9.3009553e-15 9.4545859e-15) triclinic box = (-1.4317303e-06 -1.4317303e-06 -1.4317303e-06) to (5.6866595 5.6866595 5.6866595) with tilt (-2.7741221e-15 9.3009553e-15 9.4545859e-15) triclinic box = (-1.4317303e-06 -1.4317303e-06 -1.4317303e-06) to (5.6866595 5.6866595 5.6866595) with tilt (-2.7748125e-15 9.3009553e-15 9.4545859e-15) triclinic box = (-1.4317303e-06 -1.4317303e-06 -1.4317303e-06) to (5.6866595 5.6866595 5.6866595) with tilt (-2.7748125e-15 9.3032701e-15 9.4545859e-15) triclinic box = (-1.4317303e-06 -1.4317303e-06 -1.4317303e-06) to (5.6866595 5.6866595 5.6866595) with tilt (-2.7748125e-15 9.3032701e-15 9.456939e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320881 estimated absolute RMS force accuracy = 1.676474e-05 estimated relative force accuracy = 1.1642468e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015486108 -12.530463 1572008.4 1572008.4 1572008.3 -0.035513225 -0.041795667 -0.063303298 -12.530463 1572008.4 1572008.4 1572008.3 -0.035513225 -0.041795667 -0.063303298 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4320866e-06 -1.4317303e-06 -1.4317303e-06) to (5.6880745 5.6866595 5.6866595) with tilt (-2.7748125e-15 9.3032701e-15 9.456939e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4317303e-06) to (5.6880745 5.6880745 5.6866595) with tilt (-2.7748125e-15 9.3032701e-15 9.456939e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7748125e-15 9.3032701e-15 9.456939e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.3032701e-15 9.456939e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.305585e-15 9.456939e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.305585e-15 9.4592921e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320627 estimated absolute RMS force accuracy = 1.67631e-05 estimated relative force accuracy = 1.1641329e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 619 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0.0015632262 -12.528441 1569053.1 1569053 1569053.1 -0.030165301 -0.0072680206 -0.027876133 -12.528441 1569053.1 1569053 1569053.1 -0.030165301 -0.0072680206 -0.027876133 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1569053.0561577207409 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.305585e-15 9.4592921e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.305585e-15 9.4592921e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.305585e-15 9.4592921e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.305585e-15 9.4592921e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.305585e-15 9.4592921e-15) triclinic box = (-1.4320866e-06 -1.4320866e-06 -1.4320866e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-2.7755029e-15 9.305585e-15 9.4592921e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320627 estimated absolute RMS force accuracy = 1.67631e-05 estimated relative force accuracy = 1.1641329e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 619 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 619 0 -12.528441 1569053.1 1569053 1569053.1 -0.0301653 -0.0072680197 -0.027876133 -12.528441 1569053.1 1569053 1569053.1 -0.0301653 -0.0072680197 -0.027876133 621 0 -12.528443 1569052.4 1569052.4 1569052.4 0.025171625 0.019229016 0.0098563707 -12.528443 1569052.4 1569052.4 1569052.4 0.025171625 0.019229016 0.0098563707 Loop time of 0.0556805 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5284405711515 -12.5284426320663 -12.5284426320663 Force two-norm initial, final = 312.16489 312.16477 Force max component initial, final = 180.22848 180.22842 Final line search alpha, max atom move = 2.1165903e-12 3.8146973e-10 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048089 | 0.048089 | 0.048089 | 0.0 | 86.37 Bond | 1.192e-05 | 1.192e-05 | 1.192e-05 | 0.0 | 0.02 Kspace | 0.00018009 | 0.00018009 | 0.00018009 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031265 | 0.0031265 | 0.0031265 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.132e-06 | 7.132e-06 | 7.132e-06 | 0.0 | 0.01 Other | | 0.004265 | | | 7.66 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320627 estimated absolute RMS force accuracy = 1.67631e-05 estimated relative force accuracy = 1.1641328e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 621 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 621 0.0015629603 -12.528443 1569052.4 1569052.4 1569052.4 0.025171621 0.019229167 0.0098565177 -12.528443 1569052.4 1569052.4 1569052.4 0.025171621 0.019229167 0.0098565177 623 0.0014302158 -12.528442 1569052.6 1569052.6 1569052.6 0.031045655 0.038273671 0.041232929 -12.528442 1569052.6 1569052.6 1569052.6 0.031045655 0.038273671 0.041232929 Loop time of 0.00606255 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.5284426320667 -12.5284423766814 -12.5284415005832 Force two-norm initial, final = 0.010507663 0.0095577818 Force max component initial, final = 0.0015629603 0.0014302158 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0056225 | 0.0056225 | 0.0056225 | 0.0 | 92.74 Bond | 1.082e-06 | 1.082e-06 | 1.082e-06 | 0.0 | 0.02 Kspace | 1.9558e-05 | 1.9558e-05 | 1.9558e-05 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036992 | 0.00036992 | 0.00036992 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.949e-05 | | | 0.82 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 31 =========================== Changing box ... triclinic box = (-1.4940135e-06 -1.5015211e-06 -1.5015211e-06) to (5.6596342 5.6880745 5.6880745) with tilt (-5.4452832e-15 8.6623283e-15 6.9921139e-15) triclinic box = (-1.4940135e-06 -1.4940135e-06 -1.5015211e-06) to (5.6596342 5.6596342 5.6880745) with tilt (-5.4452832e-15 8.6623283e-15 6.9921139e-15) triclinic box = (-1.4940135e-06 -1.4940135e-06 -1.4940135e-06) to (5.6596342 5.6596342 5.6596342) with tilt (-5.4452832e-15 8.6623283e-15 6.9921139e-15) triclinic box = (-1.4940135e-06 -1.4940135e-06 -1.4940135e-06) to (5.6596342 5.6596342 5.6596342) with tilt (-5.4180568e-15 8.6623283e-15 6.9921139e-15) triclinic box = (-1.4940135e-06 -1.4940135e-06 -1.4940135e-06) to (5.6596342 5.6596342 5.6596342) with tilt (-5.4180568e-15 8.6190167e-15 6.9921139e-15) triclinic box = (-1.4940135e-06 -1.4940135e-06 -1.4940135e-06) to (5.6596342 5.6596342 5.6596342) with tilt (-5.4180568e-15 8.6190167e-15 6.9571533e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18325756 estimated absolute RMS force accuracy = 1.6796352e-05 estimated relative force accuracy = 1.1664421e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013828394 -12.568855 1629627.4 1629627.4 1629627.4 0.018154809 0.0049538587 0.0033308806 -12.568855 1629627.4 1629627.4 1629627.4 0.018154809 0.0049538587 0.0033308806 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4943889e-06 -1.4940135e-06 -1.4940135e-06) to (5.6610562 5.6596342 5.6596342) with tilt (-5.4180568e-15 8.6190167e-15 6.9571533e-15) triclinic box = (-1.4943889e-06 -1.4943889e-06 -1.4940135e-06) to (5.6610562 5.6610562 5.6596342) with tilt (-5.4180568e-15 8.6190167e-15 6.9571533e-15) triclinic box = (-1.4943889e-06 -1.4943889e-06 -1.4943889e-06) to (5.6610562 5.6610562 5.6610562) with tilt (-5.4180568e-15 8.6190167e-15 6.9571533e-15) triclinic box = (-1.4943889e-06 -1.4943889e-06 -1.4943889e-06) to (5.6610562 5.6610562 5.6610562) with tilt (-5.4194181e-15 8.6190167e-15 6.9571533e-15) triclinic box = (-1.4943889e-06 -1.4943889e-06 -1.4943889e-06) to (5.6610562 5.6610562 5.6610562) with tilt (-5.4194181e-15 8.6211823e-15 6.9571533e-15) triclinic box = (-1.4943889e-06 -1.4943889e-06 -1.4943889e-06) to (5.6610562 5.6610562 5.6610562) with tilt (-5.4194181e-15 8.6211823e-15 6.9589013e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18325499 estimated absolute RMS force accuracy = 1.6794675e-05 estimated relative force accuracy = 1.1663256e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013799746 -12.566852 1626540.8 1626540.8 1626540.8 0.0028756838 0.011858622 0.0038458915 -12.566852 1626540.8 1626540.8 1626540.8 0.0028756838 0.011858622 0.0038458915 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4947643e-06 -1.4943889e-06 -1.4943889e-06) to (5.6624782 5.6610562 5.6610562) with tilt (-5.4194181e-15 8.6211823e-15 6.9589013e-15) triclinic box = (-1.4947643e-06 -1.4947643e-06 -1.4943889e-06) to (5.6624782 5.6624782 5.6610562) with tilt (-5.4194181e-15 8.6211823e-15 6.9589013e-15) triclinic box = (-1.4947643e-06 -1.4947643e-06 -1.4947643e-06) to (5.6624782 5.6624782 5.6624782) with tilt (-5.4194181e-15 8.6211823e-15 6.9589013e-15) triclinic box = (-1.4947643e-06 -1.4947643e-06 -1.4947643e-06) to (5.6624782 5.6624782 5.6624782) with tilt (-5.4207794e-15 8.6211823e-15 6.9589013e-15) triclinic box = (-1.4947643e-06 -1.4947643e-06 -1.4947643e-06) to (5.6624782 5.6624782 5.6624782) with tilt (-5.4207794e-15 8.6233479e-15 6.9589013e-15) triclinic box = (-1.4947643e-06 -1.4947643e-06 -1.4947643e-06) to (5.6624782 5.6624782 5.6624782) with tilt (-5.4207794e-15 8.6233479e-15 6.9606494e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18325242 estimated absolute RMS force accuracy = 1.6792999e-05 estimated relative force accuracy = 1.1662093e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.001380855 -12.564849 1623457.7 1623457.7 1623457.7 0.0046237948 0.0074711869 -0.0040476468 -12.564849 1623457.7 1623457.7 1623457.7 0.0046237948 0.0074711869 -0.0040476468 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4951396e-06 -1.4947643e-06 -1.4947643e-06) to (5.6639002 5.6624782 5.6624782) with tilt (-5.4207794e-15 8.6233479e-15 6.9606494e-15) triclinic box = (-1.4951396e-06 -1.4951396e-06 -1.4947643e-06) to (5.6639002 5.6639002 5.6624782) with tilt (-5.4207794e-15 8.6233479e-15 6.9606494e-15) triclinic box = (-1.4951396e-06 -1.4951396e-06 -1.4951396e-06) to (5.6639002 5.6639002 5.6639002) with tilt (-5.4207794e-15 8.6233479e-15 6.9606494e-15) triclinic box = (-1.4951396e-06 -1.4951396e-06 -1.4951396e-06) to (5.6639002 5.6639002 5.6639002) with tilt (-5.4221407e-15 8.6233479e-15 6.9606494e-15) triclinic box = (-1.4951396e-06 -1.4951396e-06 -1.4951396e-06) to (5.6639002 5.6639002 5.6639002) with tilt (-5.4221407e-15 8.6255134e-15 6.9606494e-15) triclinic box = (-1.4951396e-06 -1.4951396e-06 -1.4951396e-06) to (5.6639002 5.6639002 5.6639002) with tilt (-5.4221407e-15 8.6255134e-15 6.9623974e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18324985 estimated absolute RMS force accuracy = 1.6791325e-05 estimated relative force accuracy = 1.166093e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013744057 -12.56282 1620384.6 1620384.6 1620384.6 -0.0023118973 -0.0093176998 -0.0028354186 -12.56282 1620384.6 1620384.6 1620384.6 -0.0023118973 -0.0093176998 -0.0028354186 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.495515e-06 -1.4951396e-06 -1.4951396e-06) to (5.6653222 5.6639002 5.6639002) with tilt (-5.4221407e-15 8.6255134e-15 6.9623974e-15) triclinic box = (-1.495515e-06 -1.495515e-06 -1.4951396e-06) to (5.6653222 5.6653222 5.6639002) with tilt (-5.4221407e-15 8.6255134e-15 6.9623974e-15) triclinic box = (-1.495515e-06 -1.495515e-06 -1.495515e-06) to (5.6653222 5.6653222 5.6653222) with tilt (-5.4221407e-15 8.6255134e-15 6.9623974e-15) triclinic box = (-1.495515e-06 -1.495515e-06 -1.495515e-06) to (5.6653222 5.6653222 5.6653222) with tilt (-5.4235021e-15 8.6255134e-15 6.9623974e-15) triclinic box = (-1.495515e-06 -1.495515e-06 -1.495515e-06) to (5.6653222 5.6653222 5.6653222) with tilt (-5.4235021e-15 8.627679e-15 6.9623974e-15) triclinic box = (-1.495515e-06 -1.495515e-06 -1.495515e-06) to (5.6653222 5.6653222 5.6653222) with tilt (-5.4235021e-15 8.627679e-15 6.9641454e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18324728 estimated absolute RMS force accuracy = 1.6789653e-05 estimated relative force accuracy = 1.1659769e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013729876 -12.560798 1617315.8 1617315.8 1617315.8 0.047972372 0.04134913 0.019366233 -12.560798 1617315.8 1617315.8 1617315.8 0.047972372 0.04134913 0.019366233 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4958904e-06 -1.495515e-06 -1.495515e-06) to (5.6667443 5.6653222 5.6653222) with tilt (-5.4235021e-15 8.627679e-15 6.9641454e-15) triclinic box = (-1.4958904e-06 -1.4958904e-06 -1.495515e-06) to (5.6667443 5.6667443 5.6653222) with tilt (-5.4235021e-15 8.627679e-15 6.9641454e-15) triclinic box = (-1.4958904e-06 -1.4958904e-06 -1.4958904e-06) to (5.6667443 5.6667443 5.6667443) with tilt (-5.4235021e-15 8.627679e-15 6.9641454e-15) triclinic box = (-1.4958904e-06 -1.4958904e-06 -1.4958904e-06) to (5.6667443 5.6667443 5.6667443) with tilt (-5.4248634e-15 8.627679e-15 6.9641454e-15) triclinic box = (-1.4958904e-06 -1.4958904e-06 -1.4958904e-06) to (5.6667443 5.6667443 5.6667443) with tilt (-5.4248634e-15 8.6298446e-15 6.9641454e-15) triclinic box = (-1.4958904e-06 -1.4958904e-06 -1.4958904e-06) to (5.6667443 5.6667443 5.6667443) with tilt (-5.4248634e-15 8.6298446e-15 6.9658934e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18324471 estimated absolute RMS force accuracy = 1.6787982e-05 estimated relative force accuracy = 1.1658608e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013701787 -12.558799 1614251.3 1614251.2 1614251.2 -0.0021487304 0.00036790401 0.011712462 -12.558799 1614251.3 1614251.2 1614251.2 -0.0021487304 0.00036790401 0.011712462 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4962658e-06 -1.4958904e-06 -1.4958904e-06) to (5.6681663 5.6667443 5.6667443) with tilt (-5.4248634e-15 8.6298446e-15 6.9658934e-15) triclinic box = (-1.4962658e-06 -1.4962658e-06 -1.4958904e-06) to (5.6681663 5.6681663 5.6667443) with tilt (-5.4248634e-15 8.6298446e-15 6.9658934e-15) triclinic box = (-1.4962658e-06 -1.4962658e-06 -1.4962658e-06) to (5.6681663 5.6681663 5.6681663) with tilt (-5.4248634e-15 8.6298446e-15 6.9658934e-15) triclinic box = (-1.4962658e-06 -1.4962658e-06 -1.4962658e-06) to (5.6681663 5.6681663 5.6681663) with tilt (-5.4262247e-15 8.6298446e-15 6.9658934e-15) triclinic box = (-1.4962658e-06 -1.4962658e-06 -1.4962658e-06) to (5.6681663 5.6681663 5.6681663) with tilt (-5.4262247e-15 8.6320102e-15 6.9658934e-15) triclinic box = (-1.4962658e-06 -1.4962658e-06 -1.4962658e-06) to (5.6681663 5.6681663 5.6681663) with tilt (-5.4262247e-15 8.6320102e-15 6.9676415e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18324214 estimated absolute RMS force accuracy = 1.6786313e-05 estimated relative force accuracy = 1.1657449e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013664674 -12.55678 1611196.8 1611196.8 1611196.8 0.017766014 -0.00088836328 0.013123204 -12.55678 1611196.8 1611196.8 1611196.8 0.017766014 -0.00088836328 0.013123204 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4966412e-06 -1.4962658e-06 -1.4962658e-06) to (5.6695883 5.6681663 5.6681663) with tilt (-5.4262247e-15 8.6320102e-15 6.9676415e-15) triclinic box = (-1.4966412e-06 -1.4966412e-06 -1.4962658e-06) to (5.6695883 5.6695883 5.6681663) with tilt (-5.4262247e-15 8.6320102e-15 6.9676415e-15) triclinic box = (-1.4966412e-06 -1.4966412e-06 -1.4966412e-06) to (5.6695883 5.6695883 5.6695883) with tilt (-5.4262247e-15 8.6320102e-15 6.9676415e-15) triclinic box = (-1.4966412e-06 -1.4966412e-06 -1.4966412e-06) to (5.6695883 5.6695883 5.6695883) with tilt (-5.427586e-15 8.6320102e-15 6.9676415e-15) triclinic box = (-1.4966412e-06 -1.4966412e-06 -1.4966412e-06) to (5.6695883 5.6695883 5.6695883) with tilt (-5.427586e-15 8.6341758e-15 6.9676415e-15) triclinic box = (-1.4966412e-06 -1.4966412e-06 -1.4966412e-06) to (5.6695883 5.6695883 5.6695883) with tilt (-5.427586e-15 8.6341758e-15 6.9693895e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18323958 estimated absolute RMS force accuracy = 1.6784645e-05 estimated relative force accuracy = 1.1656291e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013646686 -12.554746 1608146.2 1608146.2 1608146.2 0.02229735 -0.022561133 -0.02024947 -12.554746 1608146.2 1608146.2 1608146.2 0.02229735 -0.022561133 -0.02024947 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4970165e-06 -1.4966412e-06 -1.4966412e-06) to (5.6710103 5.6695883 5.6695883) with tilt (-5.427586e-15 8.6341758e-15 6.9693895e-15) triclinic box = (-1.4970165e-06 -1.4970165e-06 -1.4966412e-06) to (5.6710103 5.6710103 5.6695883) with tilt (-5.427586e-15 8.6341758e-15 6.9693895e-15) triclinic box = (-1.4970165e-06 -1.4970165e-06 -1.4970165e-06) to (5.6710103 5.6710103 5.6710103) with tilt (-5.427586e-15 8.6341758e-15 6.9693895e-15) triclinic box = (-1.4970165e-06 -1.4970165e-06 -1.4970165e-06) to (5.6710103 5.6710103 5.6710103) with tilt (-5.4289473e-15 8.6341758e-15 6.9693895e-15) triclinic box = (-1.4970165e-06 -1.4970165e-06 -1.4970165e-06) to (5.6710103 5.6710103 5.6710103) with tilt (-5.4289473e-15 8.6363413e-15 6.9693895e-15) triclinic box = (-1.4970165e-06 -1.4970165e-06 -1.4970165e-06) to (5.6710103 5.6710103 5.6710103) with tilt (-5.4289473e-15 8.6363413e-15 6.9711375e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18323701 estimated absolute RMS force accuracy = 1.6782979e-05 estimated relative force accuracy = 1.1655134e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013572499 -12.552737 1605101.9 1605101.9 1605101.9 -0.010817646 -0.0067888813 0.0031405989 -12.552737 1605101.9 1605101.9 1605101.9 -0.010817646 -0.0067888813 0.0031405989 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4973919e-06 -1.4970165e-06 -1.4970165e-06) to (5.6724323 5.6710103 5.6710103) with tilt (-5.4289473e-15 8.6363413e-15 6.9711375e-15) triclinic box = (-1.4973919e-06 -1.4973919e-06 -1.4970165e-06) to (5.6724323 5.6724323 5.6710103) with tilt (-5.4289473e-15 8.6363413e-15 6.9711375e-15) triclinic box = (-1.4973919e-06 -1.4973919e-06 -1.4973919e-06) to (5.6724323 5.6724323 5.6724323) with tilt (-5.4289473e-15 8.6363413e-15 6.9711375e-15) triclinic box = (-1.4973919e-06 -1.4973919e-06 -1.4973919e-06) to (5.6724323 5.6724323 5.6724323) with tilt (-5.4303087e-15 8.6363413e-15 6.9711375e-15) triclinic box = (-1.4973919e-06 -1.4973919e-06 -1.4973919e-06) to (5.6724323 5.6724323 5.6724323) with tilt (-5.4303087e-15 8.6385069e-15 6.9711375e-15) triclinic box = (-1.4973919e-06 -1.4973919e-06 -1.4973919e-06) to (5.6724323 5.6724323 5.6724323) with tilt (-5.4303087e-15 8.6385069e-15 6.9728856e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18323445 estimated absolute RMS force accuracy = 1.6781314e-05 estimated relative force accuracy = 1.1653977e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013594796 -12.550718 1602063.9 1602063.9 1602063.9 0.011094492 0.021606228 -0.0062539765 -12.550718 1602063.9 1602063.9 1602063.9 0.011094492 0.021606228 -0.0062539765 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4977673e-06 -1.4973919e-06 -1.4973919e-06) to (5.6738544 5.6724323 5.6724323) with tilt (-5.4303087e-15 8.6385069e-15 6.9728856e-15) triclinic box = (-1.4977673e-06 -1.4977673e-06 -1.4973919e-06) to (5.6738544 5.6738544 5.6724323) with tilt (-5.4303087e-15 8.6385069e-15 6.9728856e-15) triclinic box = (-1.4977673e-06 -1.4977673e-06 -1.4977673e-06) to (5.6738544 5.6738544 5.6738544) with tilt (-5.4303087e-15 8.6385069e-15 6.9728856e-15) triclinic box = (-1.4977673e-06 -1.4977673e-06 -1.4977673e-06) to (5.6738544 5.6738544 5.6738544) with tilt (-5.43167e-15 8.6385069e-15 6.9728856e-15) triclinic box = (-1.4977673e-06 -1.4977673e-06 -1.4977673e-06) to (5.6738544 5.6738544 5.6738544) with tilt (-5.43167e-15 8.6406725e-15 6.9728856e-15) triclinic box = (-1.4977673e-06 -1.4977673e-06 -1.4977673e-06) to (5.6738544 5.6738544 5.6738544) with tilt (-5.43167e-15 8.6406725e-15 6.9746336e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18323188 estimated absolute RMS force accuracy = 1.6779651e-05 estimated relative force accuracy = 1.1652822e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013566367 -12.5487 1599031.8 1599031.7 1599031.8 0.01356712 -0.028372881 0.003497936 -12.5487 1599031.8 1599031.7 1599031.8 0.01356712 -0.028372881 0.003497936 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4981427e-06 -1.4977673e-06 -1.4977673e-06) to (5.6752764 5.6738544 5.6738544) with tilt (-5.43167e-15 8.6406725e-15 6.9746336e-15) triclinic box = (-1.4981427e-06 -1.4981427e-06 -1.4977673e-06) to (5.6752764 5.6752764 5.6738544) with tilt (-5.43167e-15 8.6406725e-15 6.9746336e-15) triclinic box = (-1.4981427e-06 -1.4981427e-06 -1.4981427e-06) to (5.6752764 5.6752764 5.6752764) with tilt (-5.43167e-15 8.6406725e-15 6.9746336e-15) triclinic box = (-1.4981427e-06 -1.4981427e-06 -1.4981427e-06) to (5.6752764 5.6752764 5.6752764) with tilt (-5.4330313e-15 8.6406725e-15 6.9746336e-15) triclinic box = (-1.4981427e-06 -1.4981427e-06 -1.4981427e-06) to (5.6752764 5.6752764 5.6752764) with tilt (-5.4330313e-15 8.6428381e-15 6.9746336e-15) triclinic box = (-1.4981427e-06 -1.4981427e-06 -1.4981427e-06) to (5.6752764 5.6752764 5.6752764) with tilt (-5.4330313e-15 8.6428381e-15 6.9763816e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18322932 estimated absolute RMS force accuracy = 1.6777989e-05 estimated relative force accuracy = 1.1651668e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013496391 -12.546678 1596006.5 1596006.5 1596006.5 0.024075762 -0.0026692275 -0.00038077392 -12.546678 1596006.5 1596006.5 1596006.5 0.024075762 -0.0026692275 -0.00038077392 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48964 ave 48964 max 48964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48964 Ave neighs/atom = 2448.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4985181e-06 -1.4981427e-06 -1.4981427e-06) to (5.6766984 5.6752764 5.6752764) with tilt (-5.4330313e-15 8.6428381e-15 6.9763816e-15) triclinic box = (-1.4985181e-06 -1.4985181e-06 -1.4981427e-06) to (5.6766984 5.6766984 5.6752764) with tilt (-5.4330313e-15 8.6428381e-15 6.9763816e-15) triclinic box = (-1.4985181e-06 -1.4985181e-06 -1.4985181e-06) to (5.6766984 5.6766984 5.6766984) with tilt (-5.4330313e-15 8.6428381e-15 6.9763816e-15) triclinic box = (-1.4985181e-06 -1.4985181e-06 -1.4985181e-06) to (5.6766984 5.6766984 5.6766984) with tilt (-5.4343926e-15 8.6428381e-15 6.9763816e-15) triclinic box = (-1.4985181e-06 -1.4985181e-06 -1.4985181e-06) to (5.6766984 5.6766984 5.6766984) with tilt (-5.4343926e-15 8.6450037e-15 6.9763816e-15) triclinic box = (-1.4985181e-06 -1.4985181e-06 -1.4985181e-06) to (5.6766984 5.6766984 5.6766984) with tilt (-5.4343926e-15 8.6450037e-15 6.9781296e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18322675 estimated absolute RMS force accuracy = 1.6776328e-05 estimated relative force accuracy = 1.1650515e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013483659 -12.544655 1592988.3 1592988.3 1592988.3 0.0055304203 0.0082096248 -0.0083964224 -12.544655 1592988.3 1592988.3 1592988.3 0.0055304203 0.0082096248 -0.0083964224 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48868 ave 48868 max 48868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48868 Ave neighs/atom = 2443.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4988934e-06 -1.4985181e-06 -1.4985181e-06) to (5.6781204 5.6766984 5.6766984) with tilt (-5.4343926e-15 8.6450037e-15 6.9781296e-15) triclinic box = (-1.4988934e-06 -1.4988934e-06 -1.4985181e-06) to (5.6781204 5.6781204 5.6766984) with tilt (-5.4343926e-15 8.6450037e-15 6.9781296e-15) triclinic box = (-1.4988934e-06 -1.4988934e-06 -1.4988934e-06) to (5.6781204 5.6781204 5.6781204) with tilt (-5.4343926e-15 8.6450037e-15 6.9781296e-15) triclinic box = (-1.4988934e-06 -1.4988934e-06 -1.4988934e-06) to (5.6781204 5.6781204 5.6781204) with tilt (-5.435754e-15 8.6450037e-15 6.9781296e-15) triclinic box = (-1.4988934e-06 -1.4988934e-06 -1.4988934e-06) to (5.6781204 5.6781204 5.6781204) with tilt (-5.435754e-15 8.6471693e-15 6.9781296e-15) triclinic box = (-1.4988934e-06 -1.4988934e-06 -1.4988934e-06) to (5.6781204 5.6781204 5.6781204) with tilt (-5.435754e-15 8.6471693e-15 6.9798777e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18322419 estimated absolute RMS force accuracy = 1.677467e-05 estimated relative force accuracy = 1.1649363e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013485509 -12.54263 1589974.5 1589974.5 1589974.5 -0.0047949225 -0.013115339 -0.023383653 -12.54263 1589974.5 1589974.5 1589974.5 -0.0047949225 -0.013115339 -0.023383653 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4992688e-06 -1.4988934e-06 -1.4988934e-06) to (5.6795424 5.6781204 5.6781204) with tilt (-5.435754e-15 8.6471693e-15 6.9798777e-15) triclinic box = (-1.4992688e-06 -1.4992688e-06 -1.4988934e-06) to (5.6795424 5.6795424 5.6781204) with tilt (-5.435754e-15 8.6471693e-15 6.9798777e-15) triclinic box = (-1.4992688e-06 -1.4992688e-06 -1.4992688e-06) to (5.6795424 5.6795424 5.6795424) with tilt (-5.435754e-15 8.6471693e-15 6.9798777e-15) triclinic box = (-1.4992688e-06 -1.4992688e-06 -1.4992688e-06) to (5.6795424 5.6795424 5.6795424) with tilt (-5.4371153e-15 8.6471693e-15 6.9798777e-15) triclinic box = (-1.4992688e-06 -1.4992688e-06 -1.4992688e-06) to (5.6795424 5.6795424 5.6795424) with tilt (-5.4371153e-15 8.6493348e-15 6.9798777e-15) triclinic box = (-1.4992688e-06 -1.4992688e-06 -1.4992688e-06) to (5.6795424 5.6795424 5.6795424) with tilt (-5.4371153e-15 8.6493348e-15 6.9816257e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18322163 estimated absolute RMS force accuracy = 1.6773012e-05 estimated relative force accuracy = 1.1648212e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013512175 -12.54061 1586967.4 1586967.4 1586967.5 0.0098471196 -0.0016568348 -0.010441581 -12.54061 1586967.4 1586967.4 1586967.5 0.0098471196 -0.0016568348 -0.010441581 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.4996442e-06 -1.4992688e-06 -1.4992688e-06) to (5.6809645 5.6795424 5.6795424) with tilt (-5.4371153e-15 8.6493348e-15 6.9816257e-15) triclinic box = (-1.4996442e-06 -1.4996442e-06 -1.4992688e-06) to (5.6809645 5.6809645 5.6795424) with tilt (-5.4371153e-15 8.6493348e-15 6.9816257e-15) triclinic box = (-1.4996442e-06 -1.4996442e-06 -1.4996442e-06) to (5.6809645 5.6809645 5.6809645) with tilt (-5.4371153e-15 8.6493348e-15 6.9816257e-15) triclinic box = (-1.4996442e-06 -1.4996442e-06 -1.4996442e-06) to (5.6809645 5.6809645 5.6809645) with tilt (-5.4384766e-15 8.6493348e-15 6.9816257e-15) triclinic box = (-1.4996442e-06 -1.4996442e-06 -1.4996442e-06) to (5.6809645 5.6809645 5.6809645) with tilt (-5.4384766e-15 8.6515004e-15 6.9816257e-15) triclinic box = (-1.4996442e-06 -1.4996442e-06 -1.4996442e-06) to (5.6809645 5.6809645 5.6809645) with tilt (-5.4384766e-15 8.6515004e-15 6.9833737e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18321907 estimated absolute RMS force accuracy = 1.6771356e-05 estimated relative force accuracy = 1.1647062e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013633379 -12.538577 1583968.2 1583968.2 1583968.2 -0.029404287 0.0010213114 -0.027975119 -12.538577 1583968.2 1583968.2 1583968.2 -0.029404287 0.0010213114 -0.027975119 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5000196e-06 -1.4996442e-06 -1.4996442e-06) to (5.6823865 5.6809645 5.6809645) with tilt (-5.4384766e-15 8.6515004e-15 6.9833737e-15) triclinic box = (-1.5000196e-06 -1.5000196e-06 -1.4996442e-06) to (5.6823865 5.6823865 5.6809645) with tilt (-5.4384766e-15 8.6515004e-15 6.9833737e-15) triclinic box = (-1.5000196e-06 -1.5000196e-06 -1.5000196e-06) to (5.6823865 5.6823865 5.6823865) with tilt (-5.4384766e-15 8.6515004e-15 6.9833737e-15) triclinic box = (-1.5000196e-06 -1.5000196e-06 -1.5000196e-06) to (5.6823865 5.6823865 5.6823865) with tilt (-5.4398379e-15 8.6515004e-15 6.9833737e-15) triclinic box = (-1.5000196e-06 -1.5000196e-06 -1.5000196e-06) to (5.6823865 5.6823865 5.6823865) with tilt (-5.4398379e-15 8.653666e-15 6.9833737e-15) triclinic box = (-1.5000196e-06 -1.5000196e-06 -1.5000196e-06) to (5.6823865 5.6823865 5.6823865) with tilt (-5.4398379e-15 8.653666e-15 6.9851218e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1832165 estimated absolute RMS force accuracy = 1.6769702e-05 estimated relative force accuracy = 1.1645914e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013774361 -12.536555 1580969.6 1580969.6 1580969.6 -0.0017497772 0.015626172 0.0017904903 -12.536555 1580969.6 1580969.6 1580969.6 -0.0017497772 0.015626172 0.0017904903 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.500395e-06 -1.5000196e-06 -1.5000196e-06) to (5.6838085 5.6823865 5.6823865) with tilt (-5.4398379e-15 8.653666e-15 6.9851218e-15) triclinic box = (-1.500395e-06 -1.500395e-06 -1.5000196e-06) to (5.6838085 5.6838085 5.6823865) with tilt (-5.4398379e-15 8.653666e-15 6.9851218e-15) triclinic box = (-1.500395e-06 -1.500395e-06 -1.500395e-06) to (5.6838085 5.6838085 5.6838085) with tilt (-5.4398379e-15 8.653666e-15 6.9851218e-15) triclinic box = (-1.500395e-06 -1.500395e-06 -1.500395e-06) to (5.6838085 5.6838085 5.6838085) with tilt (-5.4411992e-15 8.653666e-15 6.9851218e-15) triclinic box = (-1.500395e-06 -1.500395e-06 -1.500395e-06) to (5.6838085 5.6838085 5.6838085) with tilt (-5.4411992e-15 8.6558316e-15 6.9851218e-15) triclinic box = (-1.500395e-06 -1.500395e-06 -1.500395e-06) to (5.6838085 5.6838085 5.6838085) with tilt (-5.4411992e-15 8.6558316e-15 6.9868698e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18321394 estimated absolute RMS force accuracy = 1.6768049e-05 estimated relative force accuracy = 1.1644766e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0013907301 -12.53453 1577981 1577981 1577981 -0.00800755 -0.0061782784 0.0033434547 -12.53453 1577981 1577981 1577981 -0.00800755 -0.0061782784 0.0033434547 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5007703e-06 -1.500395e-06 -1.500395e-06) to (5.6852305 5.6838085 5.6838085) with tilt (-5.4411992e-15 8.6558316e-15 6.9868698e-15) triclinic box = (-1.5007703e-06 -1.5007703e-06 -1.500395e-06) to (5.6852305 5.6852305 5.6838085) with tilt (-5.4411992e-15 8.6558316e-15 6.9868698e-15) triclinic box = (-1.5007703e-06 -1.5007703e-06 -1.5007703e-06) to (5.6852305 5.6852305 5.6852305) with tilt (-5.4411992e-15 8.6558316e-15 6.9868698e-15) triclinic box = (-1.5007703e-06 -1.5007703e-06 -1.5007703e-06) to (5.6852305 5.6852305 5.6852305) with tilt (-5.4425606e-15 8.6558316e-15 6.9868698e-15) triclinic box = (-1.5007703e-06 -1.5007703e-06 -1.5007703e-06) to (5.6852305 5.6852305 5.6852305) with tilt (-5.4425606e-15 8.6579972e-15 6.9868698e-15) triclinic box = (-1.5007703e-06 -1.5007703e-06 -1.5007703e-06) to (5.6852305 5.6852305 5.6852305) with tilt (-5.4425606e-15 8.6579972e-15 6.9886178e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18321138 estimated absolute RMS force accuracy = 1.6766398e-05 estimated relative force accuracy = 1.1643619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0014028897 -12.532511 1574997.8 1574997.8 1574997.8 -0.021611001 -0.0059265912 -0.006929133 -12.532511 1574997.8 1574997.8 1574997.8 -0.021611001 -0.0059265912 -0.006929133 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48772 ave 48772 max 48772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48772 Ave neighs/atom = 2438.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5011457e-06 -1.5007703e-06 -1.5007703e-06) to (5.6866525 5.6852305 5.6852305) with tilt (-5.4425606e-15 8.6579972e-15 6.9886178e-15) triclinic box = (-1.5011457e-06 -1.5011457e-06 -1.5007703e-06) to (5.6866525 5.6866525 5.6852305) with tilt (-5.4425606e-15 8.6579972e-15 6.9886178e-15) triclinic box = (-1.5011457e-06 -1.5011457e-06 -1.5011457e-06) to (5.6866525 5.6866525 5.6866525) with tilt (-5.4425606e-15 8.6579972e-15 6.9886178e-15) triclinic box = (-1.5011457e-06 -1.5011457e-06 -1.5011457e-06) to (5.6866525 5.6866525 5.6866525) with tilt (-5.4439219e-15 8.6579972e-15 6.9886178e-15) triclinic box = (-1.5011457e-06 -1.5011457e-06 -1.5011457e-06) to (5.6866525 5.6866525 5.6866525) with tilt (-5.4439219e-15 8.6601628e-15 6.9886178e-15) triclinic box = (-1.5011457e-06 -1.5011457e-06 -1.5011457e-06) to (5.6866525 5.6866525 5.6866525) with tilt (-5.4439219e-15 8.6601628e-15 6.9903658e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320882 estimated absolute RMS force accuracy = 1.6764748e-05 estimated relative force accuracy = 1.1642473e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.001415302 -12.530474 1572022.8 1572022.7 1572022.7 -0.026073635 -0.025117329 -0.031634242 -12.530474 1572022.8 1572022.7 1572022.7 -0.026073635 -0.025117329 -0.031634242 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5015211e-06 -1.5011457e-06 -1.5011457e-06) to (5.6880745 5.6866525 5.6866525) with tilt (-5.4439219e-15 8.6601628e-15 6.9903658e-15) triclinic box = (-1.5015211e-06 -1.5015211e-06 -1.5011457e-06) to (5.6880745 5.6880745 5.6866525) with tilt (-5.4439219e-15 8.6601628e-15 6.9903658e-15) triclinic box = (-1.5015211e-06 -1.5015211e-06 -1.5015211e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-5.4439219e-15 8.6601628e-15 6.9903658e-15) triclinic box = (-1.5015211e-06 -1.5015211e-06 -1.5015211e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-5.4452832e-15 8.6601628e-15 6.9903658e-15) triclinic box = (-1.5015211e-06 -1.5015211e-06 -1.5015211e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-5.4452832e-15 8.6623283e-15 6.9903658e-15) triclinic box = (-1.5015211e-06 -1.5015211e-06 -1.5015211e-06) to (5.6880745 5.6880745 5.6880745) with tilt (-5.4452832e-15 8.6623283e-15 6.9921139e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320627 estimated absolute RMS force accuracy = 1.67631e-05 estimated relative force accuracy = 1.1641328e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0014302158 -12.528442 1569052.6 1569052.6 1569052.6 0.031045737 0.038273589 0.041233012 -12.528442 1569052.6 1569052.6 1569052.6 0.031045737 0.038273589 0.041233012 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5018965e-06 -1.5015211e-06 -1.5015211e-06) to (5.6894966 5.6880745 5.6880745) with tilt (-5.4452832e-15 8.6623283e-15 6.9921139e-15) triclinic box = (-1.5018965e-06 -1.5018965e-06 -1.5015211e-06) to (5.6894966 5.6894966 5.6880745) with tilt (-5.4452832e-15 8.6623283e-15 6.9921139e-15) triclinic box = (-1.5018965e-06 -1.5018965e-06 -1.5018965e-06) to (5.6894966 5.6894966 5.6894966) with tilt (-5.4452832e-15 8.6623283e-15 6.9921139e-15) triclinic box = (-1.5018965e-06 -1.5018965e-06 -1.5018965e-06) to (5.6894966 5.6894966 5.6894966) with tilt (-5.4466445e-15 8.6623283e-15 6.9921139e-15) triclinic box = (-1.5018965e-06 -1.5018965e-06 -1.5018965e-06) to (5.6894966 5.6894966 5.6894966) with tilt (-5.4466445e-15 8.6644939e-15 6.9921139e-15) triclinic box = (-1.5018965e-06 -1.5018965e-06 -1.5018965e-06) to (5.6894966 5.6894966 5.6894966) with tilt (-5.4466445e-15 8.6644939e-15 6.9938619e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320371 estimated absolute RMS force accuracy = 1.6761453e-05 estimated relative force accuracy = 1.1640185e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0014424029 -12.526421 1566087.5 1566087.4 1566087.4 -0.028883024 0.022153488 0.017232903 -12.526421 1566087.5 1566087.4 1566087.4 -0.028883024 0.022153488 0.017232903 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5022719e-06 -1.5018965e-06 -1.5018965e-06) to (5.6909186 5.6894966 5.6894966) with tilt (-5.4466445e-15 8.6644939e-15 6.9938619e-15) triclinic box = (-1.5022719e-06 -1.5022719e-06 -1.5018965e-06) to (5.6909186 5.6909186 5.6894966) with tilt (-5.4466445e-15 8.6644939e-15 6.9938619e-15) triclinic box = (-1.5022719e-06 -1.5022719e-06 -1.5022719e-06) to (5.6909186 5.6909186 5.6909186) with tilt (-5.4466445e-15 8.6644939e-15 6.9938619e-15) triclinic box = (-1.5022719e-06 -1.5022719e-06 -1.5022719e-06) to (5.6909186 5.6909186 5.6909186) with tilt (-5.4480058e-15 8.6644939e-15 6.9938619e-15) triclinic box = (-1.5022719e-06 -1.5022719e-06 -1.5022719e-06) to (5.6909186 5.6909186 5.6909186) with tilt (-5.4480058e-15 8.6666595e-15 6.9938619e-15) triclinic box = (-1.5022719e-06 -1.5022719e-06 -1.5022719e-06) to (5.6909186 5.6909186 5.6909186) with tilt (-5.4480058e-15 8.6666595e-15 6.9956099e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320115 estimated absolute RMS force accuracy = 1.6759807e-05 estimated relative force accuracy = 1.1639042e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0014553392 -12.524384 1563130 1563130.1 1563130 -0.031627031 -0.02440509 -0.035381238 -12.524384 1563130 1563130.1 1563130 -0.031627031 -0.02440509 -0.035381238 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5026472e-06 -1.5022719e-06 -1.5022719e-06) to (5.6923406 5.6909186 5.6909186) with tilt (-5.4480058e-15 8.6666595e-15 6.9956099e-15) triclinic box = (-1.5026472e-06 -1.5026472e-06 -1.5022719e-06) to (5.6923406 5.6923406 5.6909186) with tilt (-5.4480058e-15 8.6666595e-15 6.9956099e-15) triclinic box = (-1.5026472e-06 -1.5026472e-06 -1.5026472e-06) to (5.6923406 5.6923406 5.6923406) with tilt (-5.4480058e-15 8.6666595e-15 6.9956099e-15) triclinic box = (-1.5026472e-06 -1.5026472e-06 -1.5026472e-06) to (5.6923406 5.6923406 5.6923406) with tilt (-5.4493672e-15 8.6666595e-15 6.9956099e-15) triclinic box = (-1.5026472e-06 -1.5026472e-06 -1.5026472e-06) to (5.6923406 5.6923406 5.6923406) with tilt (-5.4493672e-15 8.6688251e-15 6.9956099e-15) triclinic box = (-1.5026472e-06 -1.5026472e-06 -1.5026472e-06) to (5.6923406 5.6923406 5.6923406) with tilt (-5.4493672e-15 8.6688251e-15 6.997358e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18319859 estimated absolute RMS force accuracy = 1.6758163e-05 estimated relative force accuracy = 1.16379e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0014685801 -12.52235 1560178.1 1560178.2 1560178.1 0.023556005 -0.0035808085 0.0091484588 -12.52235 1560178.1 1560178.2 1560178.1 0.023556005 -0.0035808085 0.0091484588 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5030226e-06 -1.5026472e-06 -1.5026472e-06) to (5.6937626 5.6923406 5.6923406) with tilt (-5.4493672e-15 8.6688251e-15 6.997358e-15) triclinic box = (-1.5030226e-06 -1.5030226e-06 -1.5026472e-06) to (5.6937626 5.6937626 5.6923406) with tilt (-5.4493672e-15 8.6688251e-15 6.997358e-15) triclinic box = (-1.5030226e-06 -1.5030226e-06 -1.5030226e-06) to (5.6937626 5.6937626 5.6937626) with tilt (-5.4493672e-15 8.6688251e-15 6.997358e-15) triclinic box = (-1.5030226e-06 -1.5030226e-06 -1.5030226e-06) to (5.6937626 5.6937626 5.6937626) with tilt (-5.4507285e-15 8.6688251e-15 6.997358e-15) triclinic box = (-1.5030226e-06 -1.5030226e-06 -1.5030226e-06) to (5.6937626 5.6937626 5.6937626) with tilt (-5.4507285e-15 8.6709907e-15 6.997358e-15) triclinic box = (-1.5030226e-06 -1.5030226e-06 -1.5030226e-06) to (5.6937626 5.6937626 5.6937626) with tilt (-5.4507285e-15 8.6709907e-15 6.999106e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18319604 estimated absolute RMS force accuracy = 1.6756521e-05 estimated relative force accuracy = 1.163676e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.001483031 -12.520314 1557231.7 1557231.7 1557231.7 0.0083561917 -0.010003896 -0.015029009 -12.520314 1557231.7 1557231.7 1557231.7 0.0083561917 -0.010003896 -0.015029009 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.503398e-06 -1.5030226e-06 -1.5030226e-06) to (5.6951846 5.6937626 5.6937626) with tilt (-5.4507285e-15 8.6709907e-15 6.999106e-15) triclinic box = (-1.503398e-06 -1.503398e-06 -1.5030226e-06) to (5.6951846 5.6951846 5.6937626) with tilt (-5.4507285e-15 8.6709907e-15 6.999106e-15) triclinic box = (-1.503398e-06 -1.503398e-06 -1.503398e-06) to (5.6951846 5.6951846 5.6951846) with tilt (-5.4507285e-15 8.6709907e-15 6.999106e-15) triclinic box = (-1.503398e-06 -1.503398e-06 -1.503398e-06) to (5.6951846 5.6951846 5.6951846) with tilt (-5.4520898e-15 8.6709907e-15 6.999106e-15) triclinic box = (-1.503398e-06 -1.503398e-06 -1.503398e-06) to (5.6951846 5.6951846 5.6951846) with tilt (-5.4520898e-15 8.6731562e-15 6.999106e-15) triclinic box = (-1.503398e-06 -1.503398e-06 -1.503398e-06) to (5.6951846 5.6951846 5.6951846) with tilt (-5.4520898e-15 8.6731562e-15 7.000854e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18319348 estimated absolute RMS force accuracy = 1.675488e-05 estimated relative force accuracy = 1.163562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.001495207 -12.518289 1554290.6 1554290.6 1554290.6 -0.043631047 -0.022079381 -0.023258206 -12.518289 1554290.6 1554290.6 1554290.6 -0.043631047 -0.022079381 -0.023258206 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5037734e-06 -1.503398e-06 -1.503398e-06) to (5.6966067 5.6951846 5.6951846) with tilt (-5.4520898e-15 8.6731562e-15 7.000854e-15) triclinic box = (-1.5037734e-06 -1.5037734e-06 -1.503398e-06) to (5.6966067 5.6966067 5.6951846) with tilt (-5.4520898e-15 8.6731562e-15 7.000854e-15) triclinic box = (-1.5037734e-06 -1.5037734e-06 -1.5037734e-06) to (5.6966067 5.6966067 5.6966067) with tilt (-5.4520898e-15 8.6731562e-15 7.000854e-15) triclinic box = (-1.5037734e-06 -1.5037734e-06 -1.5037734e-06) to (5.6966067 5.6966067 5.6966067) with tilt (-5.4534511e-15 8.6731562e-15 7.000854e-15) triclinic box = (-1.5037734e-06 -1.5037734e-06 -1.5037734e-06) to (5.6966067 5.6966067 5.6966067) with tilt (-5.4534511e-15 8.6753218e-15 7.000854e-15) triclinic box = (-1.5037734e-06 -1.5037734e-06 -1.5037734e-06) to (5.6966067 5.6966067 5.6966067) with tilt (-5.4534511e-15 8.6753218e-15 7.002602e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18319092 estimated absolute RMS force accuracy = 1.6753241e-05 estimated relative force accuracy = 1.1634482e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0015069181 -12.516267 1551353.2 1551353.1 1551353.2 -0.012116161 0.0011708912 -0.012890508 -12.516267 1551353.2 1551353.1 1551353.2 -0.012116161 0.0011708912 -0.012890508 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5041488e-06 -1.5037734e-06 -1.5037734e-06) to (5.6980287 5.6966067 5.6966067) with tilt (-5.4534511e-15 8.6753218e-15 7.002602e-15) triclinic box = (-1.5041488e-06 -1.5041488e-06 -1.5037734e-06) to (5.6980287 5.6980287 5.6966067) with tilt (-5.4534511e-15 8.6753218e-15 7.002602e-15) triclinic box = (-1.5041488e-06 -1.5041488e-06 -1.5041488e-06) to (5.6980287 5.6980287 5.6980287) with tilt (-5.4534511e-15 8.6753218e-15 7.002602e-15) triclinic box = (-1.5041488e-06 -1.5041488e-06 -1.5041488e-06) to (5.6980287 5.6980287 5.6980287) with tilt (-5.4548124e-15 8.6753218e-15 7.002602e-15) triclinic box = (-1.5041488e-06 -1.5041488e-06 -1.5041488e-06) to (5.6980287 5.6980287 5.6980287) with tilt (-5.4548124e-15 8.6774874e-15 7.002602e-15) triclinic box = (-1.5041488e-06 -1.5041488e-06 -1.5041488e-06) to (5.6980287 5.6980287 5.6980287) with tilt (-5.4548124e-15 8.6774874e-15 7.0043501e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18318837 estimated absolute RMS force accuracy = 1.6751603e-05 estimated relative force accuracy = 1.1633344e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0015208549 -12.514213 1548427.2 1548427.3 1548427.3 -0.0038430996 0.025471212 0.0016418729 -12.514213 1548427.2 1548427.3 1548427.3 -0.0038430996 0.025471212 0.0016418729 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5045241e-06 -1.5041488e-06 -1.5041488e-06) to (5.6994507 5.6980287 5.6980287) with tilt (-5.4548124e-15 8.6774874e-15 7.0043501e-15) triclinic box = (-1.5045241e-06 -1.5045241e-06 -1.5041488e-06) to (5.6994507 5.6994507 5.6980287) with tilt (-5.4548124e-15 8.6774874e-15 7.0043501e-15) triclinic box = (-1.5045241e-06 -1.5045241e-06 -1.5045241e-06) to (5.6994507 5.6994507 5.6994507) with tilt (-5.4548124e-15 8.6774874e-15 7.0043501e-15) triclinic box = (-1.5045241e-06 -1.5045241e-06 -1.5045241e-06) to (5.6994507 5.6994507 5.6994507) with tilt (-5.4561738e-15 8.6774874e-15 7.0043501e-15) triclinic box = (-1.5045241e-06 -1.5045241e-06 -1.5045241e-06) to (5.6994507 5.6994507 5.6994507) with tilt (-5.4561738e-15 8.679653e-15 7.0043501e-15) triclinic box = (-1.5045241e-06 -1.5045241e-06 -1.5045241e-06) to (5.6994507 5.6994507 5.6994507) with tilt (-5.4561738e-15 8.679653e-15 7.0060981e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18318582 estimated absolute RMS force accuracy = 1.6749966e-05 estimated relative force accuracy = 1.1632208e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0015331055 -12.512172 1545506.9 1545506.9 1545506.9 -0.00055806293 -0.013532778 -0.00089701545 -12.512172 1545506.9 1545506.9 1545506.9 -0.00055806293 -0.013532778 -0.00089701545 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 2419.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5048995e-06 -1.5045241e-06 -1.5045241e-06) to (5.7008727 5.6994507 5.6994507) with tilt (-5.4561738e-15 8.679653e-15 7.0060981e-15) triclinic box = (-1.5048995e-06 -1.5048995e-06 -1.5045241e-06) to (5.7008727 5.7008727 5.6994507) with tilt (-5.4561738e-15 8.679653e-15 7.0060981e-15) triclinic box = (-1.5048995e-06 -1.5048995e-06 -1.5048995e-06) to (5.7008727 5.7008727 5.7008727) with tilt (-5.4561738e-15 8.679653e-15 7.0060981e-15) triclinic box = (-1.5048995e-06 -1.5048995e-06 -1.5048995e-06) to (5.7008727 5.7008727 5.7008727) with tilt (-5.4575351e-15 8.679653e-15 7.0060981e-15) triclinic box = (-1.5048995e-06 -1.5048995e-06 -1.5048995e-06) to (5.7008727 5.7008727 5.7008727) with tilt (-5.4575351e-15 8.6818186e-15 7.0060981e-15) triclinic box = (-1.5048995e-06 -1.5048995e-06 -1.5048995e-06) to (5.7008727 5.7008727 5.7008727) with tilt (-5.4575351e-15 8.6818186e-15 7.0078461e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18318326 estimated absolute RMS force accuracy = 1.6748331e-05 estimated relative force accuracy = 1.1631072e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0015464383 -12.510174 1542584.3 1542584.3 1542584.3 -0.038698138 -0.024457145 -0.047460196 -12.510174 1542584.3 1542584.3 1542584.3 -0.038698138 -0.024457145 -0.047460196 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 2419.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5052749e-06 -1.5048995e-06 -1.5048995e-06) to (5.7022947 5.7008727 5.7008727) with tilt (-5.4575351e-15 8.6818186e-15 7.0078461e-15) triclinic box = (-1.5052749e-06 -1.5052749e-06 -1.5048995e-06) to (5.7022947 5.7022947 5.7008727) with tilt (-5.4575351e-15 8.6818186e-15 7.0078461e-15) triclinic box = (-1.5052749e-06 -1.5052749e-06 -1.5052749e-06) to (5.7022947 5.7022947 5.7022947) with tilt (-5.4575351e-15 8.6818186e-15 7.0078461e-15) triclinic box = (-1.5052749e-06 -1.5052749e-06 -1.5052749e-06) to (5.7022947 5.7022947 5.7022947) with tilt (-5.4588964e-15 8.6818186e-15 7.0078461e-15) triclinic box = (-1.5052749e-06 -1.5052749e-06 -1.5052749e-06) to (5.7022947 5.7022947 5.7022947) with tilt (-5.4588964e-15 8.6839842e-15 7.0078461e-15) triclinic box = (-1.5052749e-06 -1.5052749e-06 -1.5052749e-06) to (5.7022947 5.7022947 5.7022947) with tilt (-5.4588964e-15 8.6839842e-15 7.0095942e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18318071 estimated absolute RMS force accuracy = 1.6746697e-05 estimated relative force accuracy = 1.1629938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0015595396 -12.508107 1539678.9 1539678.9 1539678.9 0.014045689 -0.0085719952 -5.3021164e-05 -12.508107 1539678.9 1539678.9 1539678.9 0.014045689 -0.0085719952 -5.3021164e-05 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 2419.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5056503e-06 -1.5052749e-06 -1.5052749e-06) to (5.7037168 5.7022947 5.7022947) with tilt (-5.4588964e-15 8.6839842e-15 7.0095942e-15) triclinic box = (-1.5056503e-06 -1.5056503e-06 -1.5052749e-06) to (5.7037168 5.7037168 5.7022947) with tilt (-5.4588964e-15 8.6839842e-15 7.0095942e-15) triclinic box = (-1.5056503e-06 -1.5056503e-06 -1.5056503e-06) to (5.7037168 5.7037168 5.7037168) with tilt (-5.4588964e-15 8.6839842e-15 7.0095942e-15) triclinic box = (-1.5056503e-06 -1.5056503e-06 -1.5056503e-06) to (5.7037168 5.7037168 5.7037168) with tilt (-5.4602577e-15 8.6839842e-15 7.0095942e-15) triclinic box = (-1.5056503e-06 -1.5056503e-06 -1.5056503e-06) to (5.7037168 5.7037168 5.7037168) with tilt (-5.4602577e-15 8.6861497e-15 7.0095942e-15) triclinic box = (-1.5056503e-06 -1.5056503e-06 -1.5056503e-06) to (5.7037168 5.7037168 5.7037168) with tilt (-5.4602577e-15 8.6861497e-15 7.0113422e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18317816 estimated absolute RMS force accuracy = 1.6745065e-05 estimated relative force accuracy = 1.1628804e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0015722927 -12.50606 1536776.4 1536776.4 1536776.4 0.017933812 -0.0047775566 0.019974313 -12.50606 1536776.4 1536776.4 1536776.4 0.017933812 -0.0047775566 0.019974313 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 2409.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5060257e-06 -1.5056503e-06 -1.5056503e-06) to (5.7051388 5.7037168 5.7037168) with tilt (-5.4602577e-15 8.6861497e-15 7.0113422e-15) triclinic box = (-1.5060257e-06 -1.5060257e-06 -1.5056503e-06) to (5.7051388 5.7051388 5.7037168) with tilt (-5.4602577e-15 8.6861497e-15 7.0113422e-15) triclinic box = (-1.5060257e-06 -1.5060257e-06 -1.5060257e-06) to (5.7051388 5.7051388 5.7051388) with tilt (-5.4602577e-15 8.6861497e-15 7.0113422e-15) triclinic box = (-1.5060257e-06 -1.5060257e-06 -1.5060257e-06) to (5.7051388 5.7051388 5.7051388) with tilt (-5.461619e-15 8.6861497e-15 7.0113422e-15) triclinic box = (-1.5060257e-06 -1.5060257e-06 -1.5060257e-06) to (5.7051388 5.7051388 5.7051388) with tilt (-5.461619e-15 8.6883153e-15 7.0113422e-15) triclinic box = (-1.5060257e-06 -1.5060257e-06 -1.5060257e-06) to (5.7051388 5.7051388 5.7051388) with tilt (-5.461619e-15 8.6883153e-15 7.0130902e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18317561 estimated absolute RMS force accuracy = 1.6743435e-05 estimated relative force accuracy = 1.1627672e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0015846527 -12.504033 1533875.7 1533875.7 1533875.7 0.022851569 0.0097140272 0.00076645239 -12.504033 1533875.7 1533875.7 1533875.7 0.022851569 0.0097140272 0.00076645239 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 2409.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.506401e-06 -1.5060257e-06 -1.5060257e-06) to (5.7065608 5.7051388 5.7051388) with tilt (-5.461619e-15 8.6883153e-15 7.0130902e-15) triclinic box = (-1.506401e-06 -1.506401e-06 -1.5060257e-06) to (5.7065608 5.7065608 5.7051388) with tilt (-5.461619e-15 8.6883153e-15 7.0130902e-15) triclinic box = (-1.506401e-06 -1.506401e-06 -1.506401e-06) to (5.7065608 5.7065608 5.7065608) with tilt (-5.461619e-15 8.6883153e-15 7.0130902e-15) triclinic box = (-1.506401e-06 -1.506401e-06 -1.506401e-06) to (5.7065608 5.7065608 5.7065608) with tilt (-5.4629804e-15 8.6883153e-15 7.0130902e-15) triclinic box = (-1.506401e-06 -1.506401e-06 -1.506401e-06) to (5.7065608 5.7065608 5.7065608) with tilt (-5.4629804e-15 8.6904809e-15 7.0130902e-15) triclinic box = (-1.506401e-06 -1.506401e-06 -1.506401e-06) to (5.7065608 5.7065608 5.7065608) with tilt (-5.4629804e-15 8.6904809e-15 7.0148382e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18317305 estimated absolute RMS force accuracy = 1.6741805e-05 estimated relative force accuracy = 1.162654e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0015978185 -12.502005 1530982.2 1530982.2 1530982.2 0.042893895 0.0081886897 0.0089690381 -12.502005 1530982.2 1530982.2 1530982.2 0.042893895 0.0081886897 0.0089690381 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 454.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 2409.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5067764e-06 -1.506401e-06 -1.506401e-06) to (5.7079828 5.7065608 5.7065608) with tilt (-5.4629804e-15 8.6904809e-15 7.0148382e-15) triclinic box = (-1.5067764e-06 -1.5067764e-06 -1.506401e-06) to (5.7079828 5.7079828 5.7065608) with tilt (-5.4629804e-15 8.6904809e-15 7.0148382e-15) triclinic box = (-1.5067764e-06 -1.5067764e-06 -1.5067764e-06) to (5.7079828 5.7079828 5.7079828) with tilt (-5.4629804e-15 8.6904809e-15 7.0148382e-15) triclinic box = (-1.5067764e-06 -1.5067764e-06 -1.5067764e-06) to (5.7079828 5.7079828 5.7079828) with tilt (-5.4643417e-15 8.6904809e-15 7.0148382e-15) triclinic box = (-1.5067764e-06 -1.5067764e-06 -1.5067764e-06) to (5.7079828 5.7079828 5.7079828) with tilt (-5.4643417e-15 8.6926465e-15 7.0148382e-15) triclinic box = (-1.5067764e-06 -1.5067764e-06 -1.5067764e-06) to (5.7079828 5.7079828 5.7079828) with tilt (-5.4643417e-15 8.6926465e-15 7.0165863e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831705 estimated absolute RMS force accuracy = 1.6740178e-05 estimated relative force accuracy = 1.162541e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.001611755 -12.499945 1528098.3 1528098.3 1528098.3 0.039344562 0.025408339 0.012781979 -12.499945 1528098.3 1528098.3 1528098.3 0.039344562 0.025408339 0.012781979 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 2409.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5071518e-06 -1.5067764e-06 -1.5067764e-06) to (5.7094048 5.7079828 5.7079828) with tilt (-5.4643417e-15 8.6926465e-15 7.0165863e-15) triclinic box = (-1.5071518e-06 -1.5071518e-06 -1.5067764e-06) to (5.7094048 5.7094048 5.7079828) with tilt (-5.4643417e-15 8.6926465e-15 7.0165863e-15) triclinic box = (-1.5071518e-06 -1.5071518e-06 -1.5071518e-06) to (5.7094048 5.7094048 5.7094048) with tilt (-5.4643417e-15 8.6926465e-15 7.0165863e-15) triclinic box = (-1.5071518e-06 -1.5071518e-06 -1.5071518e-06) to (5.7094048 5.7094048 5.7094048) with tilt (-5.465703e-15 8.6926465e-15 7.0165863e-15) triclinic box = (-1.5071518e-06 -1.5071518e-06 -1.5071518e-06) to (5.7094048 5.7094048 5.7094048) with tilt (-5.465703e-15 8.6948121e-15 7.0165863e-15) triclinic box = (-1.5071518e-06 -1.5071518e-06 -1.5071518e-06) to (5.7094048 5.7094048 5.7094048) with tilt (-5.465703e-15 8.6948121e-15 7.0183343e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18316795 estimated absolute RMS force accuracy = 1.6738551e-05 estimated relative force accuracy = 1.1624281e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.00162342 -12.497899 1525216.8 1525216.8 1525216.8 0.013262045 0.022623359 0.033037852 -12.497899 1525216.8 1525216.8 1525216.8 0.013262045 0.022623359 0.033037852 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5075272e-06 -1.5071518e-06 -1.5071518e-06) to (5.7108268 5.7094048 5.7094048) with tilt (-5.465703e-15 8.6948121e-15 7.0183343e-15) triclinic box = (-1.5075272e-06 -1.5075272e-06 -1.5071518e-06) to (5.7108268 5.7108268 5.7094048) with tilt (-5.465703e-15 8.6948121e-15 7.0183343e-15) triclinic box = (-1.5075272e-06 -1.5075272e-06 -1.5075272e-06) to (5.7108268 5.7108268 5.7108268) with tilt (-5.465703e-15 8.6948121e-15 7.0183343e-15) triclinic box = (-1.5075272e-06 -1.5075272e-06 -1.5075272e-06) to (5.7108268 5.7108268 5.7108268) with tilt (-5.4670643e-15 8.6948121e-15 7.0183343e-15) triclinic box = (-1.5075272e-06 -1.5075272e-06 -1.5075272e-06) to (5.7108268 5.7108268 5.7108268) with tilt (-5.4670643e-15 8.6969776e-15 7.0183343e-15) triclinic box = (-1.5075272e-06 -1.5075272e-06 -1.5075272e-06) to (5.7108268 5.7108268 5.7108268) with tilt (-5.4670643e-15 8.6969776e-15 7.0200823e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831654 estimated absolute RMS force accuracy = 1.6736927e-05 estimated relative force accuracy = 1.1623152e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0016375372 -12.495863 1522340.9 1522340.9 1522341 -0.018219176 -0.020702018 -0.021041276 -12.495863 1522340.9 1522340.9 1522341 -0.018219176 -0.020702018 -0.021041276 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5079026e-06 -1.5075272e-06 -1.5075272e-06) to (5.7122489 5.7108268 5.7108268) with tilt (-5.4670643e-15 8.6969776e-15 7.0200823e-15) triclinic box = (-1.5079026e-06 -1.5079026e-06 -1.5075272e-06) to (5.7122489 5.7122489 5.7108268) with tilt (-5.4670643e-15 8.6969776e-15 7.0200823e-15) triclinic box = (-1.5079026e-06 -1.5079026e-06 -1.5079026e-06) to (5.7122489 5.7122489 5.7122489) with tilt (-5.4670643e-15 8.6969776e-15 7.0200823e-15) triclinic box = (-1.5079026e-06 -1.5079026e-06 -1.5079026e-06) to (5.7122489 5.7122489 5.7122489) with tilt (-5.4684257e-15 8.6969776e-15 7.0200823e-15) triclinic box = (-1.5079026e-06 -1.5079026e-06 -1.5079026e-06) to (5.7122489 5.7122489 5.7122489) with tilt (-5.4684257e-15 8.6991432e-15 7.0200823e-15) triclinic box = (-1.5079026e-06 -1.5079026e-06 -1.5079026e-06) to (5.7122489 5.7122489 5.7122489) with tilt (-5.4684257e-15 8.6991432e-15 7.0218304e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18316286 estimated absolute RMS force accuracy = 1.6735303e-05 estimated relative force accuracy = 1.1622025e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0016502954 -12.493832 1519471.3 1519471.3 1519471.3 0.038348702 0.033192227 0.044919432 -12.493832 1519471.3 1519471.3 1519471.3 0.038348702 0.033192227 0.044919432 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5082779e-06 -1.5079026e-06 -1.5079026e-06) to (5.7136709 5.7122489 5.7122489) with tilt (-5.4684257e-15 8.6991432e-15 7.0218304e-15) triclinic box = (-1.5082779e-06 -1.5082779e-06 -1.5079026e-06) to (5.7136709 5.7136709 5.7122489) with tilt (-5.4684257e-15 8.6991432e-15 7.0218304e-15) triclinic box = (-1.5082779e-06 -1.5082779e-06 -1.5082779e-06) to (5.7136709 5.7136709 5.7136709) with tilt (-5.4684257e-15 8.6991432e-15 7.0218304e-15) triclinic box = (-1.5082779e-06 -1.5082779e-06 -1.5082779e-06) to (5.7136709 5.7136709 5.7136709) with tilt (-5.469787e-15 8.6991432e-15 7.0218304e-15) triclinic box = (-1.5082779e-06 -1.5082779e-06 -1.5082779e-06) to (5.7136709 5.7136709 5.7136709) with tilt (-5.469787e-15 8.7013088e-15 7.0218304e-15) triclinic box = (-1.5082779e-06 -1.5082779e-06 -1.5082779e-06) to (5.7136709 5.7136709 5.7136709) with tilt (-5.469787e-15 8.7013088e-15 7.0235784e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18316031 estimated absolute RMS force accuracy = 1.6733681e-05 estimated relative force accuracy = 1.1620899e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.001663064 -12.491778 1516609.4 1516609.4 1516609.4 0.00046460919 0.015064232 0.011148564 -12.491778 1516609.4 1516609.4 1516609.4 0.00046460919 0.015064232 0.011148564 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5086533e-06 -1.5082779e-06 -1.5082779e-06) to (5.7150929 5.7136709 5.7136709) with tilt (-5.469787e-15 8.7013088e-15 7.0235784e-15) triclinic box = (-1.5086533e-06 -1.5086533e-06 -1.5082779e-06) to (5.7150929 5.7150929 5.7136709) with tilt (-5.469787e-15 8.7013088e-15 7.0235784e-15) triclinic box = (-1.5086533e-06 -1.5086533e-06 -1.5086533e-06) to (5.7150929 5.7150929 5.7150929) with tilt (-5.469787e-15 8.7013088e-15 7.0235784e-15) triclinic box = (-1.5086533e-06 -1.5086533e-06 -1.5086533e-06) to (5.7150929 5.7150929 5.7150929) with tilt (-5.4711483e-15 8.7013088e-15 7.0235784e-15) triclinic box = (-1.5086533e-06 -1.5086533e-06 -1.5086533e-06) to (5.7150929 5.7150929 5.7150929) with tilt (-5.4711483e-15 8.7034744e-15 7.0235784e-15) triclinic box = (-1.5086533e-06 -1.5086533e-06 -1.5086533e-06) to (5.7150929 5.7150929 5.7150929) with tilt (-5.4711483e-15 8.7034744e-15 7.0253264e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315776 estimated absolute RMS force accuracy = 1.6732061e-05 estimated relative force accuracy = 1.1619773e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0016762039 -12.489721 1513753.1 1513753.1 1513753.1 -0.044761649 -0.010115371 -0.0092262534 -12.489721 1513753.1 1513753.1 1513753.1 -0.044761649 -0.010115371 -0.0092262534 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.5090287e-06 -1.5086533e-06 -1.5086533e-06) to (5.7165149 5.7150929 5.7150929) with tilt (-5.4711483e-15 8.7034744e-15 7.0253264e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5086533e-06) to (5.7165149 5.7165149 5.7150929) with tilt (-5.4711483e-15 8.7034744e-15 7.0253264e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4711483e-15 8.7034744e-15 7.0253264e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.7034744e-15 7.0253264e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.70564e-15 7.0253264e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.70564e-15 7.0270744e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315521 estimated absolute RMS force accuracy = 1.6730442e-05 estimated relative force accuracy = 1.1618649e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 623 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0.0016881307 -12.487689 1510901.3 1510901.3 1510901.2 -0.055349064 -0.050186507 -0.057003201 -12.487689 1510901.3 1510901.3 1510901.2 -0.055349064 -0.050186507 -0.057003201 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48004 ave 48004 max 48004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48004 Ave neighs/atom = 2400.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1510901.253109233221 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.70564e-15 7.0270744e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.70564e-15 7.0270744e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.70564e-15 7.0270744e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.70564e-15 7.0270744e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.70564e-15 7.0270744e-15) triclinic box = (-1.5090287e-06 -1.5090287e-06 -1.5090287e-06) to (5.7165149 5.7165149 5.7165149) with tilt (-5.4725096e-15 8.70564e-15 7.0270744e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315521 estimated absolute RMS force accuracy = 1.6730442e-05 estimated relative force accuracy = 1.1618649e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 623 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 623 0 -12.487689 1510901.3 1510901.3 1510901.2 -0.055348983 -0.050186425 -0.057003283 -12.487689 1510901.3 1510901.3 1510901.2 -0.055348983 -0.050186425 -0.057003283 628 0 -12.48769 1510900.1 1510900 1510900 0.019541295 0.015546905 0.016682039 -12.48769 1510900.1 1510900 1510900 0.019541295 0.015546905 0.016682039 Loop time of 0.13255 on 1 procs for 5 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4876888395939 -12.4876903319798 -12.4876903319798 Force two-norm initial, final = 305.12706 305.12686 Force max component initial, final = 176.16519 176.16507 Final line search alpha, max atom move = 2.1654106e-12 3.8146973e-10 Iterations, force evaluations = 5 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11412 | 0.11412 | 0.11412 | 0.0 | 86.09 Bond | 2.232e-05 | 2.232e-05 | 2.232e-05 | 0.0 | 0.02 Kspace | 0.00038482 | 0.00038482 | 0.00038482 | 0.0 | 0.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075077 | 0.0075077 | 0.0075077 | 0.0 | 5.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.384e-05 | 1.384e-05 | 1.384e-05 | 0.0 | 0.01 Other | | 0.0105 | | | 7.92 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48004 ave 48004 max 48004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48004 Ave neighs/atom = 2400.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315521 estimated absolute RMS force accuracy = 1.6730442e-05 estimated relative force accuracy = 1.1618649e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 628 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.0016883596 -12.48769 1510900.1 1510900.1 1510900.1 0.019541256 0.015546686 0.016682147 -12.48769 1510900.1 1510900.1 1510900.1 0.019541256 0.015546686 0.016682147 630 0.0015716187 -12.48769 1510900.2 1510900.1 1510900.1 0.050432294 -0.0092604762 -0.011099897 -12.48769 1510900.2 1510900.1 1510900.1 0.050432294 -0.0092604762 -0.011099897 Loop time of 0.00604992 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.4876903319844 -12.487690638618 -12.4876899459391 Force two-norm initial, final = 0.010332427 0.0095122891 Force max component initial, final = 0.0016883596 0.0015716187 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0055968 | 0.0055968 | 0.0055968 | 0.0 | 92.51 Bond | 1.083e-06 | 1.083e-06 | 1.083e-06 | 0.0 | 0.02 Kspace | 1.9346e-05 | 1.9346e-05 | 1.9346e-05 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038291 | 0.00038291 | 0.00038291 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.973e-05 | | | 0.82 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48004 ave 48004 max 48004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48004 Ave neighs/atom = 2400.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 32 =========================== Changing box ... triclinic box = (-1.7162912e-06 -1.7249158e-06 -1.7249158e-06) to (5.6879326 5.7165151 5.7165151) with tilt (-1.081294e-14 5.1339225e-15 4.7296065e-15) triclinic box = (-1.7162912e-06 -1.7162912e-06 -1.7249158e-06) to (5.6879326 5.6879326 5.7165151) with tilt (-1.081294e-14 5.1339225e-15 4.7296065e-15) triclinic box = (-1.7162912e-06 -1.7162912e-06 -1.7162912e-06) to (5.6879326 5.6879326 5.6879326) with tilt (-1.081294e-14 5.1339225e-15 4.7296065e-15) triclinic box = (-1.7162912e-06 -1.7162912e-06 -1.7162912e-06) to (5.6879326 5.6879326 5.6879326) with tilt (-1.0758876e-14 5.1339225e-15 4.7296065e-15) triclinic box = (-1.7162912e-06 -1.7162912e-06 -1.7162912e-06) to (5.6879326 5.6879326 5.6879326) with tilt (-1.0758876e-14 5.1082529e-15 4.7296065e-15) triclinic box = (-1.7162912e-06 -1.7162912e-06 -1.7162912e-06) to (5.6879326 5.6879326 5.6879326) with tilt (-1.0758876e-14 5.1082529e-15 4.7059585e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320652 estimated absolute RMS force accuracy = 1.6763264e-05 estimated relative force accuracy = 1.1641443e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0013126303 -12.528644 1569348.5 1569348.5 1569348.5 -0.050803194 -0.041729606 -0.017193325 -12.528644 1569348.5 1569348.5 1569348.5 -0.050803194 -0.041729606 -0.017193325 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7167225e-06 -1.7162912e-06 -1.7162912e-06) to (5.6893617 5.6879326 5.6879326) with tilt (-1.0758876e-14 5.1082529e-15 4.7059585e-15) triclinic box = (-1.7167225e-06 -1.7167225e-06 -1.7162912e-06) to (5.6893617 5.6893617 5.6879326) with tilt (-1.0758876e-14 5.1082529e-15 4.7059585e-15) triclinic box = (-1.7167225e-06 -1.7167225e-06 -1.7167225e-06) to (5.6893617 5.6893617 5.6893617) with tilt (-1.0758876e-14 5.1082529e-15 4.7059585e-15) triclinic box = (-1.7167225e-06 -1.7167225e-06 -1.7167225e-06) to (5.6893617 5.6893617 5.6893617) with tilt (-1.0761579e-14 5.1082529e-15 4.7059585e-15) triclinic box = (-1.7167225e-06 -1.7167225e-06 -1.7167225e-06) to (5.6893617 5.6893617 5.6893617) with tilt (-1.0761579e-14 5.1095364e-15 4.7059585e-15) triclinic box = (-1.7167225e-06 -1.7167225e-06 -1.7167225e-06) to (5.6893617 5.6893617 5.6893617) with tilt (-1.0761579e-14 5.1095364e-15 4.7071409e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320395 estimated absolute RMS force accuracy = 1.6761609e-05 estimated relative force accuracy = 1.1640293e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0013252571 -12.526611 1566368.3 1566368.3 1566368.2 -0.035969312 -0.03682623 -0.061959601 -12.526611 1566368.3 1566368.3 1566368.2 -0.035969312 -0.03682623 -0.061959601 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7171537e-06 -1.7167225e-06 -1.7167225e-06) to (5.6907908 5.6893617 5.6893617) with tilt (-1.0761579e-14 5.1095364e-15 4.7071409e-15) triclinic box = (-1.7171537e-06 -1.7171537e-06 -1.7167225e-06) to (5.6907908 5.6907908 5.6893617) with tilt (-1.0761579e-14 5.1095364e-15 4.7071409e-15) triclinic box = (-1.7171537e-06 -1.7171537e-06 -1.7171537e-06) to (5.6907908 5.6907908 5.6907908) with tilt (-1.0761579e-14 5.1095364e-15 4.7071409e-15) triclinic box = (-1.7171537e-06 -1.7171537e-06 -1.7171537e-06) to (5.6907908 5.6907908 5.6907908) with tilt (-1.0764282e-14 5.1095364e-15 4.7071409e-15) triclinic box = (-1.7171537e-06 -1.7171537e-06 -1.7171537e-06) to (5.6907908 5.6907908 5.6907908) with tilt (-1.0764282e-14 5.1108199e-15 4.7071409e-15) triclinic box = (-1.7171537e-06 -1.7171537e-06 -1.7171537e-06) to (5.6907908 5.6907908 5.6907908) with tilt (-1.0764282e-14 5.1108199e-15 4.7083233e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18320138 estimated absolute RMS force accuracy = 1.6759955e-05 estimated relative force accuracy = 1.1639145e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.001338122 -12.524567 1563394.9 1563394.9 1563394.8 0.0050417422 0.019513423 0.030108055 -12.524567 1563394.9 1563394.9 1563394.8 0.0050417422 0.019513423 0.030108055 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7175849e-06 -1.7171537e-06 -1.7171537e-06) to (5.6922199 5.6907908 5.6907908) with tilt (-1.0764282e-14 5.1108199e-15 4.7083233e-15) triclinic box = (-1.7175849e-06 -1.7175849e-06 -1.7171537e-06) to (5.6922199 5.6922199 5.6907908) with tilt (-1.0764282e-14 5.1108199e-15 4.7083233e-15) triclinic box = (-1.7175849e-06 -1.7175849e-06 -1.7175849e-06) to (5.6922199 5.6922199 5.6922199) with tilt (-1.0764282e-14 5.1108199e-15 4.7083233e-15) triclinic box = (-1.7175849e-06 -1.7175849e-06 -1.7175849e-06) to (5.6922199 5.6922199 5.6922199) with tilt (-1.0766985e-14 5.1108199e-15 4.7083233e-15) triclinic box = (-1.7175849e-06 -1.7175849e-06 -1.7175849e-06) to (5.6922199 5.6922199 5.6922199) with tilt (-1.0766985e-14 5.1121034e-15 4.7083233e-15) triclinic box = (-1.7175849e-06 -1.7175849e-06 -1.7175849e-06) to (5.6922199 5.6922199 5.6922199) with tilt (-1.0766985e-14 5.1121034e-15 4.7095057e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18319881 estimated absolute RMS force accuracy = 1.6758303e-05 estimated relative force accuracy = 1.1637997e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0013512493 -12.522523 1560427.9 1560427.9 1560427.9 0.044201549 0.017630417 -0.011270399 -12.522523 1560427.9 1560427.9 1560427.9 0.044201549 0.017630417 -0.011270399 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7180162e-06 -1.7175849e-06 -1.7175849e-06) to (5.6936491 5.6922199 5.6922199) with tilt (-1.0766985e-14 5.1121034e-15 4.7095057e-15) triclinic box = (-1.7180162e-06 -1.7180162e-06 -1.7175849e-06) to (5.6936491 5.6936491 5.6922199) with tilt (-1.0766985e-14 5.1121034e-15 4.7095057e-15) triclinic box = (-1.7180162e-06 -1.7180162e-06 -1.7180162e-06) to (5.6936491 5.6936491 5.6936491) with tilt (-1.0766985e-14 5.1121034e-15 4.7095057e-15) triclinic box = (-1.7180162e-06 -1.7180162e-06 -1.7180162e-06) to (5.6936491 5.6936491 5.6936491) with tilt (-1.0769689e-14 5.1121034e-15 4.7095057e-15) triclinic box = (-1.7180162e-06 -1.7180162e-06 -1.7180162e-06) to (5.6936491 5.6936491 5.6936491) with tilt (-1.0769689e-14 5.1133868e-15 4.7095057e-15) triclinic box = (-1.7180162e-06 -1.7180162e-06 -1.7180162e-06) to (5.6936491 5.6936491 5.6936491) with tilt (-1.0769689e-14 5.1133868e-15 4.7106881e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18319624 estimated absolute RMS force accuracy = 1.6756652e-05 estimated relative force accuracy = 1.1636851e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0013650931 -12.520477 1557467.3 1557467.3 1557467.3 0.017344336 0.0055317384 -0.010973777 -12.520477 1557467.3 1557467.3 1557467.3 0.017344336 0.0055317384 -0.010973777 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7184474e-06 -1.7180162e-06 -1.7180162e-06) to (5.6950782 5.6936491 5.6936491) with tilt (-1.0769689e-14 5.1133868e-15 4.7106881e-15) triclinic box = (-1.7184474e-06 -1.7184474e-06 -1.7180162e-06) to (5.6950782 5.6950782 5.6936491) with tilt (-1.0769689e-14 5.1133868e-15 4.7106881e-15) triclinic box = (-1.7184474e-06 -1.7184474e-06 -1.7184474e-06) to (5.6950782 5.6950782 5.6950782) with tilt (-1.0769689e-14 5.1133868e-15 4.7106881e-15) triclinic box = (-1.7184474e-06 -1.7184474e-06 -1.7184474e-06) to (5.6950782 5.6950782 5.6950782) with tilt (-1.0772392e-14 5.1133868e-15 4.7106881e-15) triclinic box = (-1.7184474e-06 -1.7184474e-06 -1.7184474e-06) to (5.6950782 5.6950782 5.6950782) with tilt (-1.0772392e-14 5.1146703e-15 4.7106881e-15) triclinic box = (-1.7184474e-06 -1.7184474e-06 -1.7184474e-06) to (5.6950782 5.6950782 5.6950782) with tilt (-1.0772392e-14 5.1146703e-15 4.7118705e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18319367 estimated absolute RMS force accuracy = 1.6755003e-05 estimated relative force accuracy = 1.1635705e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0013779705 -12.518439 1554510.2 1554510.2 1554510.3 0.028290811 0.016810444 0.029211324 -12.518439 1554510.2 1554510.2 1554510.3 0.028290811 0.016810444 0.029211324 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7188786e-06 -1.7184474e-06 -1.7184474e-06) to (5.6965073 5.6950782 5.6950782) with tilt (-1.0772392e-14 5.1146703e-15 4.7118705e-15) triclinic box = (-1.7188786e-06 -1.7188786e-06 -1.7184474e-06) to (5.6965073 5.6965073 5.6950782) with tilt (-1.0772392e-14 5.1146703e-15 4.7118705e-15) triclinic box = (-1.7188786e-06 -1.7188786e-06 -1.7188786e-06) to (5.6965073 5.6965073 5.6965073) with tilt (-1.0772392e-14 5.1146703e-15 4.7118705e-15) triclinic box = (-1.7188786e-06 -1.7188786e-06 -1.7188786e-06) to (5.6965073 5.6965073 5.6965073) with tilt (-1.0775095e-14 5.1146703e-15 4.7118705e-15) triclinic box = (-1.7188786e-06 -1.7188786e-06 -1.7188786e-06) to (5.6965073 5.6965073 5.6965073) with tilt (-1.0775095e-14 5.1159538e-15 4.7118705e-15) triclinic box = (-1.7188786e-06 -1.7188786e-06 -1.7188786e-06) to (5.6965073 5.6965073 5.6965073) with tilt (-1.0775095e-14 5.1159538e-15 4.7130529e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831911 estimated absolute RMS force accuracy = 1.6753355e-05 estimated relative force accuracy = 1.1634561e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.001389529 -12.516409 1551557.5 1551557.5 1551557.5 -0.022743961 -0.0081275563 0.0050605289 -12.516409 1551557.5 1551557.5 1551557.5 -0.022743961 -0.0081275563 0.0050605289 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7193098e-06 -1.7188786e-06 -1.7188786e-06) to (5.6979365 5.6965073 5.6965073) with tilt (-1.0775095e-14 5.1159538e-15 4.7130529e-15) triclinic box = (-1.7193098e-06 -1.7193098e-06 -1.7188786e-06) to (5.6979365 5.6979365 5.6965073) with tilt (-1.0775095e-14 5.1159538e-15 4.7130529e-15) triclinic box = (-1.7193098e-06 -1.7193098e-06 -1.7193098e-06) to (5.6979365 5.6979365 5.6979365) with tilt (-1.0775095e-14 5.1159538e-15 4.7130529e-15) triclinic box = (-1.7193098e-06 -1.7193098e-06 -1.7193098e-06) to (5.6979365 5.6979365 5.6979365) with tilt (-1.0777798e-14 5.1159538e-15 4.7130529e-15) triclinic box = (-1.7193098e-06 -1.7193098e-06 -1.7193098e-06) to (5.6979365 5.6979365 5.6979365) with tilt (-1.0777798e-14 5.1172373e-15 4.7130529e-15) triclinic box = (-1.7193098e-06 -1.7193098e-06 -1.7193098e-06) to (5.6979365 5.6979365 5.6979365) with tilt (-1.0777798e-14 5.1172373e-15 4.7142353e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18318853 estimated absolute RMS force accuracy = 1.6751708e-05 estimated relative force accuracy = 1.1633418e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0014037472 -12.514346 1548616.3 1548616.3 1548616.3 0.00055953721 -0.027783629 -0.0013526973 -12.514346 1548616.3 1548616.3 1548616.3 0.00055953721 -0.027783629 -0.0013526973 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48580 ave 48580 max 48580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48580 Ave neighs/atom = 2429 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7197411e-06 -1.7193098e-06 -1.7193098e-06) to (5.6993656 5.6979365 5.6979365) with tilt (-1.0777798e-14 5.1172373e-15 4.7142353e-15) triclinic box = (-1.7197411e-06 -1.7197411e-06 -1.7193098e-06) to (5.6993656 5.6993656 5.6979365) with tilt (-1.0777798e-14 5.1172373e-15 4.7142353e-15) triclinic box = (-1.7197411e-06 -1.7197411e-06 -1.7197411e-06) to (5.6993656 5.6993656 5.6993656) with tilt (-1.0777798e-14 5.1172373e-15 4.7142353e-15) triclinic box = (-1.7197411e-06 -1.7197411e-06 -1.7197411e-06) to (5.6993656 5.6993656 5.6993656) with tilt (-1.0780502e-14 5.1172373e-15 4.7142353e-15) triclinic box = (-1.7197411e-06 -1.7197411e-06 -1.7197411e-06) to (5.6993656 5.6993656 5.6993656) with tilt (-1.0780502e-14 5.1185208e-15 4.7142353e-15) triclinic box = (-1.7197411e-06 -1.7197411e-06 -1.7197411e-06) to (5.6993656 5.6993656 5.6993656) with tilt (-1.0780502e-14 5.1185208e-15 4.7154177e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18318597 estimated absolute RMS force accuracy = 1.6750064e-05 estimated relative force accuracy = 1.1632275e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0014159166 -12.512291 1545681.3 1545681.4 1545681.4 0.0011963692 0.010831849 0.012314103 -12.512291 1545681.3 1545681.4 1545681.4 0.0011963692 0.010831849 0.012314103 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 2419.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7201723e-06 -1.7197411e-06 -1.7197411e-06) to (5.7007947 5.6993656 5.6993656) with tilt (-1.0780502e-14 5.1185208e-15 4.7154177e-15) triclinic box = (-1.7201723e-06 -1.7201723e-06 -1.7197411e-06) to (5.7007947 5.7007947 5.6993656) with tilt (-1.0780502e-14 5.1185208e-15 4.7154177e-15) triclinic box = (-1.7201723e-06 -1.7201723e-06 -1.7201723e-06) to (5.7007947 5.7007947 5.7007947) with tilt (-1.0780502e-14 5.1185208e-15 4.7154177e-15) triclinic box = (-1.7201723e-06 -1.7201723e-06 -1.7201723e-06) to (5.7007947 5.7007947 5.7007947) with tilt (-1.0783205e-14 5.1185208e-15 4.7154177e-15) triclinic box = (-1.7201723e-06 -1.7201723e-06 -1.7201723e-06) to (5.7007947 5.7007947 5.7007947) with tilt (-1.0783205e-14 5.1198042e-15 4.7154177e-15) triclinic box = (-1.7201723e-06 -1.7201723e-06 -1.7201723e-06) to (5.7007947 5.7007947 5.7007947) with tilt (-1.0783205e-14 5.1198042e-15 4.7166001e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831834 estimated absolute RMS force accuracy = 1.674842e-05 estimated relative force accuracy = 1.1631134e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0014294209 -12.510283 1542744 1542744 1542744 0.01247882 0.018178275 0.0078332366 -12.510283 1542744 1542744 1542744 0.01247882 0.018178275 0.0078332366 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 2419.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7206035e-06 -1.7201723e-06 -1.7201723e-06) to (5.7022238 5.7007947 5.7007947) with tilt (-1.0783205e-14 5.1198042e-15 4.7166001e-15) triclinic box = (-1.7206035e-06 -1.7206035e-06 -1.7201723e-06) to (5.7022238 5.7022238 5.7007947) with tilt (-1.0783205e-14 5.1198042e-15 4.7166001e-15) triclinic box = (-1.7206035e-06 -1.7206035e-06 -1.7206035e-06) to (5.7022238 5.7022238 5.7022238) with tilt (-1.0783205e-14 5.1198042e-15 4.7166001e-15) triclinic box = (-1.7206035e-06 -1.7206035e-06 -1.7206035e-06) to (5.7022238 5.7022238 5.7022238) with tilt (-1.0785908e-14 5.1198042e-15 4.7166001e-15) triclinic box = (-1.7206035e-06 -1.7206035e-06 -1.7206035e-06) to (5.7022238 5.7022238 5.7022238) with tilt (-1.0785908e-14 5.1210877e-15 4.7166001e-15) triclinic box = (-1.7206035e-06 -1.7206035e-06 -1.7206035e-06) to (5.7022238 5.7022238 5.7022238) with tilt (-1.0785908e-14 5.1210877e-15 4.7177825e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18318084 estimated absolute RMS force accuracy = 1.6746779e-05 estimated relative force accuracy = 1.1629994e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0014422167 -12.508211 1539823 1539823 1539823 0.026153345 0.019331377 0.0092919769 -12.508211 1539823 1539823 1539823 0.026153345 0.019331377 0.0092919769 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 2419.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7210348e-06 -1.7206035e-06 -1.7206035e-06) to (5.703653 5.7022238 5.7022238) with tilt (-1.0785908e-14 5.1210877e-15 4.7177825e-15) triclinic box = (-1.7210348e-06 -1.7210348e-06 -1.7206035e-06) to (5.703653 5.703653 5.7022238) with tilt (-1.0785908e-14 5.1210877e-15 4.7177825e-15) triclinic box = (-1.7210348e-06 -1.7210348e-06 -1.7210348e-06) to (5.703653 5.703653 5.703653) with tilt (-1.0785908e-14 5.1210877e-15 4.7177825e-15) triclinic box = (-1.7210348e-06 -1.7210348e-06 -1.7210348e-06) to (5.703653 5.703653 5.703653) with tilt (-1.0788611e-14 5.1210877e-15 4.7177825e-15) triclinic box = (-1.7210348e-06 -1.7210348e-06 -1.7210348e-06) to (5.703653 5.703653 5.703653) with tilt (-1.0788611e-14 5.1223712e-15 4.7177825e-15) triclinic box = (-1.7210348e-06 -1.7210348e-06 -1.7210348e-06) to (5.703653 5.703653 5.703653) with tilt (-1.0788611e-14 5.1223712e-15 4.7189649e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18317827 estimated absolute RMS force accuracy = 1.6745138e-05 estimated relative force accuracy = 1.1628855e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0014552559 -12.506151 1536906 1536906 1536906 -0.030854511 -0.011963353 0.020397783 -12.506151 1536906 1536906 1536906 -0.030854511 -0.011963353 0.020397783 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 2414.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.721466e-06 -1.7210348e-06 -1.7210348e-06) to (5.7050821 5.703653 5.703653) with tilt (-1.0788611e-14 5.1223712e-15 4.7189649e-15) triclinic box = (-1.721466e-06 -1.721466e-06 -1.7210348e-06) to (5.7050821 5.7050821 5.703653) with tilt (-1.0788611e-14 5.1223712e-15 4.7189649e-15) triclinic box = (-1.721466e-06 -1.721466e-06 -1.721466e-06) to (5.7050821 5.7050821 5.7050821) with tilt (-1.0788611e-14 5.1223712e-15 4.7189649e-15) triclinic box = (-1.721466e-06 -1.721466e-06 -1.721466e-06) to (5.7050821 5.7050821 5.7050821) with tilt (-1.0791314e-14 5.1223712e-15 4.7189649e-15) triclinic box = (-1.721466e-06 -1.721466e-06 -1.721466e-06) to (5.7050821 5.7050821 5.7050821) with tilt (-1.0791314e-14 5.1236547e-15 4.7189649e-15) triclinic box = (-1.721466e-06 -1.721466e-06 -1.721466e-06) to (5.7050821 5.7050821 5.7050821) with tilt (-1.0791314e-14 5.1236547e-15 4.7201473e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18317571 estimated absolute RMS force accuracy = 1.6743499e-05 estimated relative force accuracy = 1.1627717e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0014682266 -12.504113 1533990.7 1533990.7 1533990.7 -0.013771863 0.014179881 0.01264269 -12.504113 1533990.7 1533990.7 1533990.7 -0.013771863 0.014179881 0.01264269 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 2409.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7218972e-06 -1.721466e-06 -1.721466e-06) to (5.7065112 5.7050821 5.7050821) with tilt (-1.0791314e-14 5.1236547e-15 4.7201473e-15) triclinic box = (-1.7218972e-06 -1.7218972e-06 -1.721466e-06) to (5.7065112 5.7065112 5.7050821) with tilt (-1.0791314e-14 5.1236547e-15 4.7201473e-15) triclinic box = (-1.7218972e-06 -1.7218972e-06 -1.7218972e-06) to (5.7065112 5.7065112 5.7065112) with tilt (-1.0791314e-14 5.1236547e-15 4.7201473e-15) triclinic box = (-1.7218972e-06 -1.7218972e-06 -1.7218972e-06) to (5.7065112 5.7065112 5.7065112) with tilt (-1.0794018e-14 5.1236547e-15 4.7201473e-15) triclinic box = (-1.7218972e-06 -1.7218972e-06 -1.7218972e-06) to (5.7065112 5.7065112 5.7065112) with tilt (-1.0794018e-14 5.1249382e-15 4.7201473e-15) triclinic box = (-1.7218972e-06 -1.7218972e-06 -1.7218972e-06) to (5.7065112 5.7065112 5.7065112) with tilt (-1.0794018e-14 5.1249382e-15 4.7213297e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18317314 estimated absolute RMS force accuracy = 1.6741862e-05 estimated relative force accuracy = 1.162658e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0014808967 -12.502076 1531082.4 1531082.4 1531082.4 0.049502736 0.03674522 0.031368144 -12.502076 1531082.4 1531082.4 1531082.4 0.049502736 0.03674522 0.031368144 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 2409.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7223284e-06 -1.7218972e-06 -1.7218972e-06) to (5.7079404 5.7065112 5.7065112) with tilt (-1.0794018e-14 5.1249382e-15 4.7213297e-15) triclinic box = (-1.7223284e-06 -1.7223284e-06 -1.7218972e-06) to (5.7079404 5.7079404 5.7065112) with tilt (-1.0794018e-14 5.1249382e-15 4.7213297e-15) triclinic box = (-1.7223284e-06 -1.7223284e-06 -1.7223284e-06) to (5.7079404 5.7079404 5.7079404) with tilt (-1.0794018e-14 5.1249382e-15 4.7213297e-15) triclinic box = (-1.7223284e-06 -1.7223284e-06 -1.7223284e-06) to (5.7079404 5.7079404 5.7079404) with tilt (-1.0796721e-14 5.1249382e-15 4.7213297e-15) triclinic box = (-1.7223284e-06 -1.7223284e-06 -1.7223284e-06) to (5.7079404 5.7079404 5.7079404) with tilt (-1.0796721e-14 5.1262217e-15 4.7213297e-15) triclinic box = (-1.7223284e-06 -1.7223284e-06 -1.7223284e-06) to (5.7079404 5.7079404 5.7079404) with tilt (-1.0796721e-14 5.1262217e-15 4.7225121e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18317058 estimated absolute RMS force accuracy = 1.6740226e-05 estimated relative force accuracy = 1.1625444e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0014951044 -12.500008 1528183.7 1528183.7 1528183.7 -0.015176714 -0.022961977 -0.025923066 -12.500008 1528183.7 1528183.7 1528183.7 -0.015176714 -0.022961977 -0.025923066 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 2409.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7227597e-06 -1.7223284e-06 -1.7223284e-06) to (5.7093695 5.7079404 5.7079404) with tilt (-1.0796721e-14 5.1262217e-15 4.7225121e-15) triclinic box = (-1.7227597e-06 -1.7227597e-06 -1.7223284e-06) to (5.7093695 5.7093695 5.7079404) with tilt (-1.0796721e-14 5.1262217e-15 4.7225121e-15) triclinic box = (-1.7227597e-06 -1.7227597e-06 -1.7227597e-06) to (5.7093695 5.7093695 5.7093695) with tilt (-1.0796721e-14 5.1262217e-15 4.7225121e-15) triclinic box = (-1.7227597e-06 -1.7227597e-06 -1.7227597e-06) to (5.7093695 5.7093695 5.7093695) with tilt (-1.0799424e-14 5.1262217e-15 4.7225121e-15) triclinic box = (-1.7227597e-06 -1.7227597e-06 -1.7227597e-06) to (5.7093695 5.7093695 5.7093695) with tilt (-1.0799424e-14 5.1275051e-15 4.7225121e-15) triclinic box = (-1.7227597e-06 -1.7227597e-06 -1.7227597e-06) to (5.7093695 5.7093695 5.7093695) with tilt (-1.0799424e-14 5.1275051e-15 4.7236945e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18316802 estimated absolute RMS force accuracy = 1.6738592e-05 estimated relative force accuracy = 1.1624309e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0015064405 -12.49795 1525287.9 1525287.9 1525287.9 0.0048833819 0.012126238 0.0015995876 -12.49795 1525287.9 1525287.9 1525287.9 0.0048833819 0.012126238 0.0015995876 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7231909e-06 -1.7227597e-06 -1.7227597e-06) to (5.7107986 5.7093695 5.7093695) with tilt (-1.0799424e-14 5.1275051e-15 4.7236945e-15) triclinic box = (-1.7231909e-06 -1.7231909e-06 -1.7227597e-06) to (5.7107986 5.7107986 5.7093695) with tilt (-1.0799424e-14 5.1275051e-15 4.7236945e-15) triclinic box = (-1.7231909e-06 -1.7231909e-06 -1.7231909e-06) to (5.7107986 5.7107986 5.7107986) with tilt (-1.0799424e-14 5.1275051e-15 4.7236945e-15) triclinic box = (-1.7231909e-06 -1.7231909e-06 -1.7231909e-06) to (5.7107986 5.7107986 5.7107986) with tilt (-1.0802127e-14 5.1275051e-15 4.7236945e-15) triclinic box = (-1.7231909e-06 -1.7231909e-06 -1.7231909e-06) to (5.7107986 5.7107986 5.7107986) with tilt (-1.0802127e-14 5.1287886e-15 4.7236945e-15) triclinic box = (-1.7231909e-06 -1.7231909e-06 -1.7231909e-06) to (5.7107986 5.7107986 5.7107986) with tilt (-1.0802127e-14 5.1287886e-15 4.7248769e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18316545 estimated absolute RMS force accuracy = 1.6736959e-05 estimated relative force accuracy = 1.1623174e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0015206702 -12.495903 1522397.5 1522397.5 1522397.5 0.010279868 -0.00018634019 -0.0039115075 -12.495903 1522397.5 1522397.5 1522397.5 0.010279868 -0.00018634019 -0.0039115075 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7236221e-06 -1.7231909e-06 -1.7231909e-06) to (5.7122277 5.7107986 5.7107986) with tilt (-1.0802127e-14 5.1287886e-15 4.7248769e-15) triclinic box = (-1.7236221e-06 -1.7236221e-06 -1.7231909e-06) to (5.7122277 5.7122277 5.7107986) with tilt (-1.0802127e-14 5.1287886e-15 4.7248769e-15) triclinic box = (-1.7236221e-06 -1.7236221e-06 -1.7236221e-06) to (5.7122277 5.7122277 5.7122277) with tilt (-1.0802127e-14 5.1287886e-15 4.7248769e-15) triclinic box = (-1.7236221e-06 -1.7236221e-06 -1.7236221e-06) to (5.7122277 5.7122277 5.7122277) with tilt (-1.0804831e-14 5.1287886e-15 4.7248769e-15) triclinic box = (-1.7236221e-06 -1.7236221e-06 -1.7236221e-06) to (5.7122277 5.7122277 5.7122277) with tilt (-1.0804831e-14 5.1300721e-15 4.7248769e-15) triclinic box = (-1.7236221e-06 -1.7236221e-06 -1.7236221e-06) to (5.7122277 5.7122277 5.7122277) with tilt (-1.0804831e-14 5.1300721e-15 4.7260593e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18316289 estimated absolute RMS force accuracy = 1.6735327e-05 estimated relative force accuracy = 1.1622041e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.001533557 -12.493863 1519513.3 1519513.2 1519513.3 -0.014621861 -0.029156162 -0.027701664 -12.493863 1519513.3 1519513.2 1519513.3 -0.014621861 -0.029156162 -0.027701664 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7240534e-06 -1.7236221e-06 -1.7236221e-06) to (5.7136569 5.7122277 5.7122277) with tilt (-1.0804831e-14 5.1300721e-15 4.7260593e-15) triclinic box = (-1.7240534e-06 -1.7240534e-06 -1.7236221e-06) to (5.7136569 5.7136569 5.7122277) with tilt (-1.0804831e-14 5.1300721e-15 4.7260593e-15) triclinic box = (-1.7240534e-06 -1.7240534e-06 -1.7240534e-06) to (5.7136569 5.7136569 5.7136569) with tilt (-1.0804831e-14 5.1300721e-15 4.7260593e-15) triclinic box = (-1.7240534e-06 -1.7240534e-06 -1.7240534e-06) to (5.7136569 5.7136569 5.7136569) with tilt (-1.0807534e-14 5.1300721e-15 4.7260593e-15) triclinic box = (-1.7240534e-06 -1.7240534e-06 -1.7240534e-06) to (5.7136569 5.7136569 5.7136569) with tilt (-1.0807534e-14 5.1313556e-15 4.7260593e-15) triclinic box = (-1.7240534e-06 -1.7240534e-06 -1.7240534e-06) to (5.7136569 5.7136569 5.7136569) with tilt (-1.0807534e-14 5.1313556e-15 4.7272417e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18316033 estimated absolute RMS force accuracy = 1.6733697e-05 estimated relative force accuracy = 1.162091e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0015463183 -12.491798 1516637.2 1516637.2 1516637.2 -0.0083107538 0.0068822298 -0.015387779 -12.491798 1516637.2 1516637.2 1516637.2 -0.0083107538 0.0068822298 -0.015387779 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7244846e-06 -1.7240534e-06 -1.7240534e-06) to (5.715086 5.7136569 5.7136569) with tilt (-1.0807534e-14 5.1313556e-15 4.7272417e-15) triclinic box = (-1.7244846e-06 -1.7244846e-06 -1.7240534e-06) to (5.715086 5.715086 5.7136569) with tilt (-1.0807534e-14 5.1313556e-15 4.7272417e-15) triclinic box = (-1.7244846e-06 -1.7244846e-06 -1.7244846e-06) to (5.715086 5.715086 5.715086) with tilt (-1.0807534e-14 5.1313556e-15 4.7272417e-15) triclinic box = (-1.7244846e-06 -1.7244846e-06 -1.7244846e-06) to (5.715086 5.715086 5.715086) with tilt (-1.0810237e-14 5.1313556e-15 4.7272417e-15) triclinic box = (-1.7244846e-06 -1.7244846e-06 -1.7244846e-06) to (5.715086 5.715086 5.715086) with tilt (-1.0810237e-14 5.1326391e-15 4.7272417e-15) triclinic box = (-1.7244846e-06 -1.7244846e-06 -1.7244846e-06) to (5.715086 5.715086 5.715086) with tilt (-1.0810237e-14 5.1326391e-15 4.7284241e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315777 estimated absolute RMS force accuracy = 1.6732069e-05 estimated relative force accuracy = 1.1619779e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0015593211 -12.489732 1513766.5 1513766.4 1513766.4 0.011553158 0.031140592 0.018337301 -12.489732 1513766.5 1513766.4 1513766.4 0.011553158 0.031140592 0.018337301 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 2405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7249158e-06 -1.7244846e-06 -1.7244846e-06) to (5.7165151 5.715086 5.715086) with tilt (-1.0810237e-14 5.1326391e-15 4.7284241e-15) triclinic box = (-1.7249158e-06 -1.7249158e-06 -1.7244846e-06) to (5.7165151 5.7165151 5.715086) with tilt (-1.0810237e-14 5.1326391e-15 4.7284241e-15) triclinic box = (-1.7249158e-06 -1.7249158e-06 -1.7249158e-06) to (5.7165151 5.7165151 5.7165151) with tilt (-1.0810237e-14 5.1326391e-15 4.7284241e-15) triclinic box = (-1.7249158e-06 -1.7249158e-06 -1.7249158e-06) to (5.7165151 5.7165151 5.7165151) with tilt (-1.081294e-14 5.1326391e-15 4.7284241e-15) triclinic box = (-1.7249158e-06 -1.7249158e-06 -1.7249158e-06) to (5.7165151 5.7165151 5.7165151) with tilt (-1.081294e-14 5.1339225e-15 4.7284241e-15) triclinic box = (-1.7249158e-06 -1.7249158e-06 -1.7249158e-06) to (5.7165151 5.7165151 5.7165151) with tilt (-1.081294e-14 5.1339225e-15 4.7296065e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315521 estimated absolute RMS force accuracy = 1.6730442e-05 estimated relative force accuracy = 1.1618649e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0015716187 -12.48769 1510900.2 1510900.1 1510900.1 0.050432212 -0.0092605526 -0.011099814 -12.48769 1510900.2 1510900.1 1510900.1 0.050432212 -0.0092605526 -0.011099814 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48004 ave 48004 max 48004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48004 Ave neighs/atom = 2400.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7253471e-06 -1.7249158e-06 -1.7249158e-06) to (5.7179443 5.7165151 5.7165151) with tilt (-1.081294e-14 5.1339225e-15 4.7296065e-15) triclinic box = (-1.7253471e-06 -1.7253471e-06 -1.7249158e-06) to (5.7179443 5.7179443 5.7165151) with tilt (-1.081294e-14 5.1339225e-15 4.7296065e-15) triclinic box = (-1.7253471e-06 -1.7253471e-06 -1.725347e-06) to (5.7179443 5.7179443 5.7179443) with tilt (-1.081294e-14 5.1339225e-15 4.7296065e-15) triclinic box = (-1.7253471e-06 -1.7253471e-06 -1.725347e-06) to (5.7179443 5.7179443 5.7179443) with tilt (-1.0815644e-14 5.1339225e-15 4.7296065e-15) triclinic box = (-1.7253471e-06 -1.7253471e-06 -1.725347e-06) to (5.7179443 5.7179443 5.7179443) with tilt (-1.0815644e-14 5.135206e-15 4.7296065e-15) triclinic box = (-1.7253471e-06 -1.7253471e-06 -1.725347e-06) to (5.7179443 5.7179443 5.7179443) with tilt (-1.0815644e-14 5.135206e-15 4.7307889e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315265 estimated absolute RMS force accuracy = 1.6728816e-05 estimated relative force accuracy = 1.161752e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0015857085 -12.485643 1508038.6 1508038.6 1508038.6 0.025797962 -0.0037085076 0.012745179 -12.485643 1508038.6 1508038.6 1508038.6 0.025797962 -0.0037085076 0.012745179 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48004 ave 48004 max 48004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48004 Ave neighs/atom = 2400.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7257783e-06 -1.7253471e-06 -1.725347e-06) to (5.7193734 5.7179443 5.7179443) with tilt (-1.0815644e-14 5.135206e-15 4.7307889e-15) triclinic box = (-1.7257783e-06 -1.7257783e-06 -1.725347e-06) to (5.7193734 5.7193734 5.7179443) with tilt (-1.0815644e-14 5.135206e-15 4.7307889e-15) triclinic box = (-1.7257783e-06 -1.7257783e-06 -1.7257783e-06) to (5.7193734 5.7193734 5.7193734) with tilt (-1.0815644e-14 5.135206e-15 4.7307889e-15) triclinic box = (-1.7257783e-06 -1.7257783e-06 -1.7257783e-06) to (5.7193734 5.7193734 5.7193734) with tilt (-1.0818347e-14 5.135206e-15 4.7307889e-15) triclinic box = (-1.7257783e-06 -1.7257783e-06 -1.7257783e-06) to (5.7193734 5.7193734 5.7193734) with tilt (-1.0818347e-14 5.1364895e-15 4.7307889e-15) triclinic box = (-1.7257783e-06 -1.7257783e-06 -1.7257783e-06) to (5.7193734 5.7193734 5.7193734) with tilt (-1.0818347e-14 5.1364895e-15 4.7319713e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831501 estimated absolute RMS force accuracy = 1.6727192e-05 estimated relative force accuracy = 1.1616392e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0015986936 -12.483559 1505187.5 1505187.6 1505187.6 0.026860886 0.029897366 0.02617431 -12.483559 1505187.5 1505187.6 1505187.6 0.026860886 0.029897366 0.02617431 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47812 ave 47812 max 47812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47812 Ave neighs/atom = 2390.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7262095e-06 -1.7257783e-06 -1.7257783e-06) to (5.7208025 5.7193734 5.7193734) with tilt (-1.0818347e-14 5.1364895e-15 4.7319713e-15) triclinic box = (-1.7262095e-06 -1.7262095e-06 -1.7257783e-06) to (5.7208025 5.7208025 5.7193734) with tilt (-1.0818347e-14 5.1364895e-15 4.7319713e-15) triclinic box = (-1.7262095e-06 -1.7262095e-06 -1.7262095e-06) to (5.7208025 5.7208025 5.7208025) with tilt (-1.0818347e-14 5.1364895e-15 4.7319713e-15) triclinic box = (-1.7262095e-06 -1.7262095e-06 -1.7262095e-06) to (5.7208025 5.7208025 5.7208025) with tilt (-1.082105e-14 5.1364895e-15 4.7319713e-15) triclinic box = (-1.7262095e-06 -1.7262095e-06 -1.7262095e-06) to (5.7208025 5.7208025 5.7208025) with tilt (-1.082105e-14 5.137773e-15 4.7319713e-15) triclinic box = (-1.7262095e-06 -1.7262095e-06 -1.7262095e-06) to (5.7208025 5.7208025 5.7208025) with tilt (-1.082105e-14 5.137773e-15 4.7331537e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314754 estimated absolute RMS force accuracy = 1.6725569e-05 estimated relative force accuracy = 1.1615265e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.00161088 -12.481505 1502339.6 1502339.6 1502339.6 0.020476973 0.029275081 0.029820801 -12.481505 1502339.6 1502339.6 1502339.6 0.020476973 0.029275081 0.029820801 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47812 ave 47812 max 47812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47812 Ave neighs/atom = 2390.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7266407e-06 -1.7262095e-06 -1.7262095e-06) to (5.7222317 5.7208025 5.7208025) with tilt (-1.082105e-14 5.137773e-15 4.7331537e-15) triclinic box = (-1.7266407e-06 -1.7266407e-06 -1.7262095e-06) to (5.7222317 5.7222317 5.7208025) with tilt (-1.082105e-14 5.137773e-15 4.7331537e-15) triclinic box = (-1.7266407e-06 -1.7266407e-06 -1.7266407e-06) to (5.7222317 5.7222317 5.7222317) with tilt (-1.082105e-14 5.137773e-15 4.7331537e-15) triclinic box = (-1.7266407e-06 -1.7266407e-06 -1.7266407e-06) to (5.7222317 5.7222317 5.7222317) with tilt (-1.0823753e-14 5.137773e-15 4.7331537e-15) triclinic box = (-1.7266407e-06 -1.7266407e-06 -1.7266407e-06) to (5.7222317 5.7222317 5.7222317) with tilt (-1.0823753e-14 5.1390565e-15 4.7331537e-15) triclinic box = (-1.7266407e-06 -1.7266407e-06 -1.7266407e-06) to (5.7222317 5.7222317 5.7222317) with tilt (-1.0823753e-14 5.1390565e-15 4.7343361e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314498 estimated absolute RMS force accuracy = 1.6723948e-05 estimated relative force accuracy = 1.1614139e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0016255169 -12.479463 1499494.7 1499494.7 1499494.7 0.02104815 -0.010746198 0.016467813 -12.479463 1499494.7 1499494.7 1499494.7 0.02104815 -0.010746198 0.016467813 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47812 ave 47812 max 47812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47812 Ave neighs/atom = 2390.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.727072e-06 -1.7266407e-06 -1.7266407e-06) to (5.7236608 5.7222317 5.7222317) with tilt (-1.0823753e-14 5.1390565e-15 4.7343361e-15) triclinic box = (-1.727072e-06 -1.727072e-06 -1.7266407e-06) to (5.7236608 5.7236608 5.7222317) with tilt (-1.0823753e-14 5.1390565e-15 4.7343361e-15) triclinic box = (-1.727072e-06 -1.727072e-06 -1.727072e-06) to (5.7236608 5.7236608 5.7236608) with tilt (-1.0823753e-14 5.1390565e-15 4.7343361e-15) triclinic box = (-1.727072e-06 -1.727072e-06 -1.727072e-06) to (5.7236608 5.7236608 5.7236608) with tilt (-1.0826457e-14 5.1390565e-15 4.7343361e-15) triclinic box = (-1.727072e-06 -1.727072e-06 -1.727072e-06) to (5.7236608 5.7236608 5.7236608) with tilt (-1.0826457e-14 5.1403399e-15 4.7343361e-15) triclinic box = (-1.727072e-06 -1.727072e-06 -1.727072e-06) to (5.7236608 5.7236608 5.7236608) with tilt (-1.0826457e-14 5.1403399e-15 4.7355185e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314242 estimated absolute RMS force accuracy = 1.6722328e-05 estimated relative force accuracy = 1.1613014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0016393606 -12.477393 1496659.6 1496659.7 1496659.7 0.0076552334 -0.010878175 -0.0051381161 -12.477393 1496659.6 1496659.7 1496659.7 0.0076552334 -0.010878175 -0.0051381161 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47800 ave 47800 max 47800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47800 Ave neighs/atom = 2390 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7275032e-06 -1.727072e-06 -1.727072e-06) to (5.7250899 5.7236608 5.7236608) with tilt (-1.0826457e-14 5.1403399e-15 4.7355185e-15) triclinic box = (-1.7275032e-06 -1.7275032e-06 -1.727072e-06) to (5.7250899 5.7250899 5.7236608) with tilt (-1.0826457e-14 5.1403399e-15 4.7355185e-15) triclinic box = (-1.7275032e-06 -1.7275032e-06 -1.7275032e-06) to (5.7250899 5.7250899 5.7250899) with tilt (-1.0826457e-14 5.1403399e-15 4.7355185e-15) triclinic box = (-1.7275032e-06 -1.7275032e-06 -1.7275032e-06) to (5.7250899 5.7250899 5.7250899) with tilt (-1.082916e-14 5.1403399e-15 4.7355185e-15) triclinic box = (-1.7275032e-06 -1.7275032e-06 -1.7275032e-06) to (5.7250899 5.7250899 5.7250899) with tilt (-1.082916e-14 5.1416234e-15 4.7355185e-15) triclinic box = (-1.7275032e-06 -1.7275032e-06 -1.7275032e-06) to (5.7250899 5.7250899 5.7250899) with tilt (-1.082916e-14 5.1416234e-15 4.7367009e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313987 estimated absolute RMS force accuracy = 1.672071e-05 estimated relative force accuracy = 1.161189e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0016518977 -12.47532 1493830.8 1493830.7 1493830.8 0.0018325609 0.027431478 0.014608427 -12.47532 1493830.8 1493830.7 1493830.8 0.0018325609 0.027431478 0.014608427 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47764 ave 47764 max 47764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47764 Ave neighs/atom = 2388.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7279344e-06 -1.7275032e-06 -1.7275032e-06) to (5.726519 5.7250899 5.7250899) with tilt (-1.082916e-14 5.1416234e-15 4.7367009e-15) triclinic box = (-1.7279344e-06 -1.7279344e-06 -1.7275032e-06) to (5.726519 5.726519 5.7250899) with tilt (-1.082916e-14 5.1416234e-15 4.7367009e-15) triclinic box = (-1.7279344e-06 -1.7279344e-06 -1.7279344e-06) to (5.726519 5.726519 5.726519) with tilt (-1.082916e-14 5.1416234e-15 4.7367009e-15) triclinic box = (-1.7279344e-06 -1.7279344e-06 -1.7279344e-06) to (5.726519 5.726519 5.726519) with tilt (-1.0831863e-14 5.1416234e-15 4.7367009e-15) triclinic box = (-1.7279344e-06 -1.7279344e-06 -1.7279344e-06) to (5.726519 5.726519 5.726519) with tilt (-1.0831863e-14 5.1429069e-15 4.7367009e-15) triclinic box = (-1.7279344e-06 -1.7279344e-06 -1.7279344e-06) to (5.726519 5.726519 5.726519) with tilt (-1.0831863e-14 5.1429069e-15 4.7378833e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313731 estimated absolute RMS force accuracy = 1.6719093e-05 estimated relative force accuracy = 1.1610768e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0016631443 -12.473269 1491004.1 1491004.1 1491004.1 -0.0047320795 0.032855419 0.029106474 -12.473269 1491004.1 1491004.1 1491004.1 -0.0047320795 0.032855419 0.029106474 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7283657e-06 -1.7279344e-06 -1.7279344e-06) to (5.7279482 5.726519 5.726519) with tilt (-1.0831863e-14 5.1429069e-15 4.7378833e-15) triclinic box = (-1.7283657e-06 -1.7283657e-06 -1.7279344e-06) to (5.7279482 5.7279482 5.726519) with tilt (-1.0831863e-14 5.1429069e-15 4.7378833e-15) triclinic box = (-1.7283657e-06 -1.7283657e-06 -1.7283657e-06) to (5.7279482 5.7279482 5.7279482) with tilt (-1.0831863e-14 5.1429069e-15 4.7378833e-15) triclinic box = (-1.7283657e-06 -1.7283657e-06 -1.7283657e-06) to (5.7279482 5.7279482 5.7279482) with tilt (-1.0834566e-14 5.1429069e-15 4.7378833e-15) triclinic box = (-1.7283657e-06 -1.7283657e-06 -1.7283657e-06) to (5.7279482 5.7279482 5.7279482) with tilt (-1.0834566e-14 5.1441904e-15 4.7378833e-15) triclinic box = (-1.7283657e-06 -1.7283657e-06 -1.7283657e-06) to (5.7279482 5.7279482 5.7279482) with tilt (-1.0834566e-14 5.1441904e-15 4.7390657e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313476 estimated absolute RMS force accuracy = 1.6717478e-05 estimated relative force accuracy = 1.1609646e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0016777176 -12.47122 1488183.4 1488183.4 1488183.4 0.021061627 -0.0011923398 0.02737044 -12.47122 1488183.4 1488183.4 1488183.4 0.021061627 -0.0011923398 0.02737044 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7287969e-06 -1.7283657e-06 -1.7283657e-06) to (5.7293773 5.7279482 5.7279482) with tilt (-1.0834566e-14 5.1441904e-15 4.7390657e-15) triclinic box = (-1.7287969e-06 -1.7287969e-06 -1.7283657e-06) to (5.7293773 5.7293773 5.7279482) with tilt (-1.0834566e-14 5.1441904e-15 4.7390657e-15) triclinic box = (-1.7287969e-06 -1.7287969e-06 -1.7287969e-06) to (5.7293773 5.7293773 5.7293773) with tilt (-1.0834566e-14 5.1441904e-15 4.7390657e-15) triclinic box = (-1.7287969e-06 -1.7287969e-06 -1.7287969e-06) to (5.7293773 5.7293773 5.7293773) with tilt (-1.0837269e-14 5.1441904e-15 4.7390657e-15) triclinic box = (-1.7287969e-06 -1.7287969e-06 -1.7287969e-06) to (5.7293773 5.7293773 5.7293773) with tilt (-1.0837269e-14 5.1454739e-15 4.7390657e-15) triclinic box = (-1.7287969e-06 -1.7287969e-06 -1.7287969e-06) to (5.7293773 5.7293773 5.7293773) with tilt (-1.0837269e-14 5.1454739e-15 4.7402481e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831322 estimated absolute RMS force accuracy = 1.6715864e-05 estimated relative force accuracy = 1.1608525e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0016907128 -12.46914 1485372.3 1485372.4 1485372.3 -0.023616608 -0.03384346 -0.047875749 -12.46914 1485372.3 1485372.4 1485372.3 -0.023616608 -0.03384346 -0.047875749 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7292281e-06 -1.7287969e-06 -1.7287969e-06) to (5.7308064 5.7293773 5.7293773) with tilt (-1.0837269e-14 5.1454739e-15 4.7402481e-15) triclinic box = (-1.7292281e-06 -1.7292281e-06 -1.7287969e-06) to (5.7308064 5.7308064 5.7293773) with tilt (-1.0837269e-14 5.1454739e-15 4.7402481e-15) triclinic box = (-1.7292281e-06 -1.7292281e-06 -1.7292281e-06) to (5.7308064 5.7308064 5.7308064) with tilt (-1.0837269e-14 5.1454739e-15 4.7402481e-15) triclinic box = (-1.7292281e-06 -1.7292281e-06 -1.7292281e-06) to (5.7308064 5.7308064 5.7308064) with tilt (-1.0839973e-14 5.1454739e-15 4.7402481e-15) triclinic box = (-1.7292281e-06 -1.7292281e-06 -1.7292281e-06) to (5.7308064 5.7308064 5.7308064) with tilt (-1.0839973e-14 5.1467573e-15 4.7402481e-15) triclinic box = (-1.7292281e-06 -1.7292281e-06 -1.7292281e-06) to (5.7308064 5.7308064 5.7308064) with tilt (-1.0839973e-14 5.1467573e-15 4.7414305e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312965 estimated absolute RMS force accuracy = 1.6714251e-05 estimated relative force accuracy = 1.1607405e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0017026275 -12.467071 1482565.6 1482565.6 1482565.7 0.019594023 -0.0079686495 0.0035220388 -12.467071 1482565.6 1482565.6 1482565.7 0.019594023 -0.0079686495 0.0035220388 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7296593e-06 -1.7292281e-06 -1.7292281e-06) to (5.7322356 5.7308064 5.7308064) with tilt (-1.0839973e-14 5.1467573e-15 4.7414305e-15) triclinic box = (-1.7296593e-06 -1.7296593e-06 -1.7292281e-06) to (5.7322356 5.7322356 5.7308064) with tilt (-1.0839973e-14 5.1467573e-15 4.7414305e-15) triclinic box = (-1.7296593e-06 -1.7296593e-06 -1.7296593e-06) to (5.7322356 5.7322356 5.7322356) with tilt (-1.0839973e-14 5.1467573e-15 4.7414305e-15) triclinic box = (-1.7296593e-06 -1.7296593e-06 -1.7296593e-06) to (5.7322356 5.7322356 5.7322356) with tilt (-1.0842676e-14 5.1467573e-15 4.7414305e-15) triclinic box = (-1.7296593e-06 -1.7296593e-06 -1.7296593e-06) to (5.7322356 5.7322356 5.7322356) with tilt (-1.0842676e-14 5.1480408e-15 4.7414305e-15) triclinic box = (-1.7296593e-06 -1.7296593e-06 -1.7296593e-06) to (5.7322356 5.7322356 5.7322356) with tilt (-1.0842676e-14 5.1480408e-15 4.7426129e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831271 estimated absolute RMS force accuracy = 1.671264e-05 estimated relative force accuracy = 1.1606286e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.001715972 -12.465016 1479761.6 1479761.6 1479761.5 0.016966568 0.0069702185 0.013073635 -12.465016 1479761.6 1479761.6 1479761.5 0.016966568 0.0069702185 0.013073635 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7300906e-06 -1.7296593e-06 -1.7296593e-06) to (5.7336647 5.7322356 5.7322356) with tilt (-1.0842676e-14 5.1480408e-15 4.7426129e-15) triclinic box = (-1.7300906e-06 -1.7300906e-06 -1.7296593e-06) to (5.7336647 5.7336647 5.7322356) with tilt (-1.0842676e-14 5.1480408e-15 4.7426129e-15) triclinic box = (-1.7300906e-06 -1.7300906e-06 -1.7300906e-06) to (5.7336647 5.7336647 5.7336647) with tilt (-1.0842676e-14 5.1480408e-15 4.7426129e-15) triclinic box = (-1.7300906e-06 -1.7300906e-06 -1.7300906e-06) to (5.7336647 5.7336647 5.7336647) with tilt (-1.0845379e-14 5.1480408e-15 4.7426129e-15) triclinic box = (-1.7300906e-06 -1.7300906e-06 -1.7300906e-06) to (5.7336647 5.7336647 5.7336647) with tilt (-1.0845379e-14 5.1493243e-15 4.7426129e-15) triclinic box = (-1.7300906e-06 -1.7300906e-06 -1.7300906e-06) to (5.7336647 5.7336647 5.7336647) with tilt (-1.0845379e-14 5.1493243e-15 4.7437953e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312454 estimated absolute RMS force accuracy = 1.6711031e-05 estimated relative force accuracy = 1.1605169e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0017290202 -12.462966 1476963.9 1476963.8 1476963.9 0.026340315 0.0021386564 0.0041486835 -12.462966 1476963.9 1476963.8 1476963.9 0.026340315 0.0021386564 0.0041486835 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7305218e-06 -1.7300906e-06 -1.7300906e-06) to (5.7350938 5.7336647 5.7336647) with tilt (-1.0845379e-14 5.1493243e-15 4.7437953e-15) triclinic box = (-1.7305218e-06 -1.7305218e-06 -1.7300906e-06) to (5.7350938 5.7350938 5.7336647) with tilt (-1.0845379e-14 5.1493243e-15 4.7437953e-15) triclinic box = (-1.7305218e-06 -1.7305218e-06 -1.7305218e-06) to (5.7350938 5.7350938 5.7350938) with tilt (-1.0845379e-14 5.1493243e-15 4.7437953e-15) triclinic box = (-1.7305218e-06 -1.7305218e-06 -1.7305218e-06) to (5.7350938 5.7350938 5.7350938) with tilt (-1.0848082e-14 5.1493243e-15 4.7437953e-15) triclinic box = (-1.7305218e-06 -1.7305218e-06 -1.7305218e-06) to (5.7350938 5.7350938 5.7350938) with tilt (-1.0848082e-14 5.1506078e-15 4.7437953e-15) triclinic box = (-1.7305218e-06 -1.7305218e-06 -1.7305218e-06) to (5.7350938 5.7350938 5.7350938) with tilt (-1.0848082e-14 5.1506078e-15 4.7449777e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312199 estimated absolute RMS force accuracy = 1.6709423e-05 estimated relative force accuracy = 1.1604052e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0017424858 -12.460869 1474179.6 1474179.6 1474179.6 0.024039644 0.041837322 0.057543628 -12.460869 1474179.6 1474179.6 1474179.6 0.024039644 0.041837322 0.057543628 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.730953e-06 -1.7305218e-06 -1.7305218e-06) to (5.7365229 5.7350938 5.7350938) with tilt (-1.0848082e-14 5.1506078e-15 4.7449777e-15) triclinic box = (-1.730953e-06 -1.730953e-06 -1.7305218e-06) to (5.7365229 5.7365229 5.7350938) with tilt (-1.0848082e-14 5.1506078e-15 4.7449777e-15) triclinic box = (-1.730953e-06 -1.730953e-06 -1.730953e-06) to (5.7365229 5.7365229 5.7365229) with tilt (-1.0848082e-14 5.1506078e-15 4.7449777e-15) triclinic box = (-1.730953e-06 -1.730953e-06 -1.730953e-06) to (5.7365229 5.7365229 5.7365229) with tilt (-1.0850786e-14 5.1506078e-15 4.7449777e-15) triclinic box = (-1.730953e-06 -1.730953e-06 -1.730953e-06) to (5.7365229 5.7365229 5.7365229) with tilt (-1.0850786e-14 5.1518913e-15 4.7449777e-15) triclinic box = (-1.730953e-06 -1.730953e-06 -1.730953e-06) to (5.7365229 5.7365229 5.7365229) with tilt (-1.0850786e-14 5.1518913e-15 4.7461601e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311944 estimated absolute RMS force accuracy = 1.6707816e-05 estimated relative force accuracy = 1.1602936e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0017544424 -12.458815 1471393.2 1471393.2 1471393.2 -0.018796359 0.006265381 0.021934841 -12.458815 1471393.2 1471393.2 1471393.2 -0.018796359 0.006265381 0.021934841 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7313843e-06 -1.730953e-06 -1.730953e-06) to (5.7379521 5.7365229 5.7365229) with tilt (-1.0850786e-14 5.1518913e-15 4.7461601e-15) triclinic box = (-1.7313843e-06 -1.7313843e-06 -1.730953e-06) to (5.7379521 5.7379521 5.7365229) with tilt (-1.0850786e-14 5.1518913e-15 4.7461601e-15) triclinic box = (-1.7313843e-06 -1.7313843e-06 -1.7313843e-06) to (5.7379521 5.7379521 5.7379521) with tilt (-1.0850786e-14 5.1518913e-15 4.7461601e-15) triclinic box = (-1.7313843e-06 -1.7313843e-06 -1.7313843e-06) to (5.7379521 5.7379521 5.7379521) with tilt (-1.0853489e-14 5.1518913e-15 4.7461601e-15) triclinic box = (-1.7313843e-06 -1.7313843e-06 -1.7313843e-06) to (5.7379521 5.7379521 5.7379521) with tilt (-1.0853489e-14 5.1531747e-15 4.7461601e-15) triclinic box = (-1.7313843e-06 -1.7313843e-06 -1.7313843e-06) to (5.7379521 5.7379521 5.7379521) with tilt (-1.0853489e-14 5.1531747e-15 4.7473425e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311689 estimated absolute RMS force accuracy = 1.6706211e-05 estimated relative force accuracy = 1.1601821e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0017665692 -12.456753 1468613.5 1468613.6 1468613.6 0.012225169 0.015599519 0.010346933 -12.456753 1468613.5 1468613.6 1468613.6 0.012225169 0.015599519 0.010346933 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7318155e-06 -1.7313843e-06 -1.7313843e-06) to (5.7393812 5.7379521 5.7379521) with tilt (-1.0853489e-14 5.1531747e-15 4.7473425e-15) triclinic box = (-1.7318155e-06 -1.7318155e-06 -1.7313843e-06) to (5.7393812 5.7393812 5.7379521) with tilt (-1.0853489e-14 5.1531747e-15 4.7473425e-15) triclinic box = (-1.7318155e-06 -1.7318155e-06 -1.7318155e-06) to (5.7393812 5.7393812 5.7393812) with tilt (-1.0853489e-14 5.1531747e-15 4.7473425e-15) triclinic box = (-1.7318155e-06 -1.7318155e-06 -1.7318155e-06) to (5.7393812 5.7393812 5.7393812) with tilt (-1.0856192e-14 5.1531747e-15 4.7473425e-15) triclinic box = (-1.7318155e-06 -1.7318155e-06 -1.7318155e-06) to (5.7393812 5.7393812 5.7393812) with tilt (-1.0856192e-14 5.1544582e-15 4.7473425e-15) triclinic box = (-1.7318155e-06 -1.7318155e-06 -1.7318155e-06) to (5.7393812 5.7393812 5.7393812) with tilt (-1.0856192e-14 5.1544582e-15 4.7485249e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311434 estimated absolute RMS force accuracy = 1.6704607e-05 estimated relative force accuracy = 1.1600708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0017804806 -12.454683 1465839.9 1465840 1465839.9 0.030531225 0.0044925553 0.017424717 -12.454683 1465839.9 1465840 1465839.9 0.030531225 0.0044925553 0.017424717 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7322467e-06 -1.7318155e-06 -1.7318155e-06) to (5.7408103 5.7393812 5.7393812) with tilt (-1.0856192e-14 5.1544582e-15 4.7485249e-15) triclinic box = (-1.7322467e-06 -1.7322467e-06 -1.7318155e-06) to (5.7408103 5.7408103 5.7393812) with tilt (-1.0856192e-14 5.1544582e-15 4.7485249e-15) triclinic box = (-1.7322467e-06 -1.7322467e-06 -1.7322467e-06) to (5.7408103 5.7408103 5.7408103) with tilt (-1.0856192e-14 5.1544582e-15 4.7485249e-15) triclinic box = (-1.7322467e-06 -1.7322467e-06 -1.7322467e-06) to (5.7408103 5.7408103 5.7408103) with tilt (-1.0858895e-14 5.1544582e-15 4.7485249e-15) triclinic box = (-1.7322467e-06 -1.7322467e-06 -1.7322467e-06) to (5.7408103 5.7408103 5.7408103) with tilt (-1.0858895e-14 5.1557417e-15 4.7485249e-15) triclinic box = (-1.7322467e-06 -1.7322467e-06 -1.7322467e-06) to (5.7408103 5.7408103 5.7408103) with tilt (-1.0858895e-14 5.1557417e-15 4.7497073e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311179 estimated absolute RMS force accuracy = 1.6703005e-05 estimated relative force accuracy = 1.1599595e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0017935558 -12.452612 1463072.5 1463072.5 1463072.5 0.01196617 0.00037190628 0.026648053 -12.452612 1463072.5 1463072.5 1463072.5 0.01196617 0.00037190628 0.026648053 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7326779e-06 -1.7322467e-06 -1.7322467e-06) to (5.7422395 5.7408103 5.7408103) with tilt (-1.0858895e-14 5.1557417e-15 4.7497073e-15) triclinic box = (-1.7326779e-06 -1.7326779e-06 -1.7322467e-06) to (5.7422395 5.7422395 5.7408103) with tilt (-1.0858895e-14 5.1557417e-15 4.7497073e-15) triclinic box = (-1.7326779e-06 -1.7326779e-06 -1.7326779e-06) to (5.7422395 5.7422395 5.7422395) with tilt (-1.0858895e-14 5.1557417e-15 4.7497073e-15) triclinic box = (-1.7326779e-06 -1.7326779e-06 -1.7326779e-06) to (5.7422395 5.7422395 5.7422395) with tilt (-1.0861599e-14 5.1557417e-15 4.7497073e-15) triclinic box = (-1.7326779e-06 -1.7326779e-06 -1.7326779e-06) to (5.7422395 5.7422395 5.7422395) with tilt (-1.0861599e-14 5.1570252e-15 4.7497073e-15) triclinic box = (-1.7326779e-06 -1.7326779e-06 -1.7326779e-06) to (5.7422395 5.7422395 5.7422395) with tilt (-1.0861599e-14 5.1570252e-15 4.7508897e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310924 estimated absolute RMS force accuracy = 1.6701404e-05 estimated relative force accuracy = 1.1598483e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0018062575 -12.450532 1460311.7 1460311.8 1460311.7 -0.020433769 0.0081796225 -0.021735807 -12.450532 1460311.7 1460311.8 1460311.7 -0.020433769 0.0081796225 -0.021735807 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7331092e-06 -1.7326779e-06 -1.7326779e-06) to (5.7436686 5.7422395 5.7422395) with tilt (-1.0861599e-14 5.1570252e-15 4.7508897e-15) triclinic box = (-1.7331092e-06 -1.7331092e-06 -1.7326779e-06) to (5.7436686 5.7436686 5.7422395) with tilt (-1.0861599e-14 5.1570252e-15 4.7508897e-15) triclinic box = (-1.7331092e-06 -1.7331092e-06 -1.7331092e-06) to (5.7436686 5.7436686 5.7436686) with tilt (-1.0861599e-14 5.1570252e-15 4.7508897e-15) triclinic box = (-1.7331092e-06 -1.7331092e-06 -1.7331092e-06) to (5.7436686 5.7436686 5.7436686) with tilt (-1.0864302e-14 5.1570252e-15 4.7508897e-15) triclinic box = (-1.7331092e-06 -1.7331092e-06 -1.7331092e-06) to (5.7436686 5.7436686 5.7436686) with tilt (-1.0864302e-14 5.1583087e-15 4.7508897e-15) triclinic box = (-1.7331092e-06 -1.7331092e-06 -1.7331092e-06) to (5.7436686 5.7436686 5.7436686) with tilt (-1.0864302e-14 5.1583087e-15 4.7520721e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310669 estimated absolute RMS force accuracy = 1.6699804e-05 estimated relative force accuracy = 1.1597372e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0018163741 -12.448474 1457551 1457551 1457551 0.035763636 -0.028178579 0.0014416006 -12.448474 1457551 1457551 1457551 0.035763636 -0.028178579 0.0014416006 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7335404e-06 -1.7331092e-06 -1.7331092e-06) to (5.7450977 5.7436686 5.7436686) with tilt (-1.0864302e-14 5.1583087e-15 4.7520721e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7331092e-06) to (5.7450977 5.7450977 5.7436686) with tilt (-1.0864302e-14 5.1583087e-15 4.7520721e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0864302e-14 5.1583087e-15 4.7520721e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1583087e-15 4.7520721e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1595921e-15 4.7520721e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1595921e-15 4.7532546e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310415 estimated absolute RMS force accuracy = 1.6698206e-05 estimated relative force accuracy = 1.1596263e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0.0018306724 -12.44641 1454799.3 1454799.3 1454799.3 0.022467282 0.020768009 0.022291214 -12.44641 1454799.3 1454799.3 1454799.3 0.022467282 0.020768009 0.022291214 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1454799.3181593068875 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1595921e-15 4.7532546e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1595921e-15 4.7532546e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1595921e-15 4.7532546e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1595921e-15 4.7532546e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1595921e-15 4.7532546e-15) triclinic box = (-1.7335404e-06 -1.7335404e-06 -1.7335404e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0867005e-14 5.1595921e-15 4.7532546e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310415 estimated absolute RMS force accuracy = 1.6698206e-05 estimated relative force accuracy = 1.1596263e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 630 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 630 0 -12.44641 1454799.3 1454799.3 1454799.3 0.022467283 0.020768009 0.022291215 -12.44641 1454799.3 1454799.3 1454799.3 0.022467283 0.020768009 0.022291215 632 0 -12.44641 1454799.3 1454799.3 1454799.3 0.010611932 0.015224422 -0.0044875869 -12.44641 1454799.3 1454799.3 1454799.3 0.010611932 0.015224422 -0.0044875869 Loop time of 0.0606568 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4464099853977 -12.4464100904113 -12.4464100904113 Force two-norm initial, final = 298.22635 298.22634 Force max component initial, final = 172.18106 172.18106 Final line search alpha, max atom move = 2.215515e-12 3.8146973e-10 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052239 | 0.052239 | 0.052239 | 0.0 | 86.12 Bond | 1.1121e-05 | 1.1121e-05 | 1.1121e-05 | 0.0 | 0.02 Kspace | 0.00017745 | 0.00017745 | 0.00017745 | 0.0 | 0.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034608 | 0.0034608 | 0.0034608 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.556e-06 | 6.556e-06 | 6.556e-06 | 0.0 | 0.01 Other | | 0.004762 | | | 7.85 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310415 estimated absolute RMS force accuracy = 1.6698206e-05 estimated relative force accuracy = 1.1596263e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 632 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.0018307025 -12.44641 1454799.3 1454799.3 1454799.3 0.01061176 0.015224563 -0.004487623 -12.44641 1454799.3 1454799.3 1454799.3 0.01061176 0.015224563 -0.004487623 634 0.0017302093 -12.446408 1454799.4 1454799.5 1454799.4 0.041502081 0.05467744 0.039960744 -12.446408 1454799.4 1454799.5 1454799.4 0.041502081 0.05467744 0.039960744 Loop time of 0.00594149 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.4464100904065 -12.4464094175085 -12.44640839082 Force two-norm initial, final = 0.010381988 0.0096941113 Force max component initial, final = 0.0018307025 0.0017302093 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0054977 | 0.0054977 | 0.0054977 | 0.0 | 92.53 Bond | 1.183e-06 | 1.183e-06 | 1.183e-06 | 0.0 | 0.02 Kspace | 1.7703e-05 | 1.7703e-05 | 1.7703e-05 | 0.0 | 0.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037596 | 0.00037596 | 0.00037596 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.89e-05 | | | 0.82 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 33 =========================== Changing box ... triclinic box = (-1.7292339e-06 -1.7379236e-06 -1.7379236e-06) to (5.7163722 5.7450977 5.7450977) with tilt (-1.0731622e-14 5.2847358e-15 4.8875766e-15) triclinic box = (-1.7292339e-06 -1.7292339e-06 -1.7379236e-06) to (5.7163722 5.7163722 5.7450977) with tilt (-1.0731622e-14 5.2847358e-15 4.8875766e-15) triclinic box = (-1.7292339e-06 -1.7292339e-06 -1.7292339e-06) to (5.7163722 5.7163722 5.7163722) with tilt (-1.0731622e-14 5.2847358e-15 4.8875766e-15) triclinic box = (-1.7292339e-06 -1.7292339e-06 -1.7292339e-06) to (5.7163722 5.7163722 5.7163722) with tilt (-1.0677964e-14 5.2847358e-15 4.8875766e-15) triclinic box = (-1.7292339e-06 -1.7292339e-06 -1.7292339e-06) to (5.7163722 5.7163722 5.7163722) with tilt (-1.0677964e-14 5.2583121e-15 4.8875766e-15) triclinic box = (-1.7292339e-06 -1.7292339e-06 -1.7292339e-06) to (5.7163722 5.7163722 5.7163722) with tilt (-1.0677964e-14 5.2583121e-15 4.8631387e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315547 estimated absolute RMS force accuracy = 1.6730604e-05 estimated relative force accuracy = 1.1618762e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0014701529 -12.487891 1511186.9 1511186.9 1511186.9 -0.0026593682 -0.012997506 -0.056965553 -12.487891 1511186.9 1511186.9 1511186.9 -0.0026593682 -0.012997506 -0.056965553 Loop time of 3.31e-07 on 1 procs for 0 steps with 20 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48004 ave 48004 max 48004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48004 Ave neighs/atom = 2400.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7296684e-06 -1.7292339e-06 -1.7292339e-06) to (5.7178085 5.7163722 5.7163722) with tilt (-1.0677964e-14 5.2583121e-15 4.8631387e-15) triclinic box = (-1.7296684e-06 -1.7296684e-06 -1.7292339e-06) to (5.7178085 5.7178085 5.7163722) with tilt (-1.0677964e-14 5.2583121e-15 4.8631387e-15) triclinic box = (-1.7296684e-06 -1.7296684e-06 -1.7296684e-06) to (5.7178085 5.7178085 5.7178085) with tilt (-1.0677964e-14 5.2583121e-15 4.8631387e-15) triclinic box = (-1.7296684e-06 -1.7296684e-06 -1.7296684e-06) to (5.7178085 5.7178085 5.7178085) with tilt (-1.0680647e-14 5.2583121e-15 4.8631387e-15) triclinic box = (-1.7296684e-06 -1.7296684e-06 -1.7296684e-06) to (5.7178085 5.7178085 5.7178085) with tilt (-1.0680647e-14 5.2596333e-15 4.8631387e-15) triclinic box = (-1.7296684e-06 -1.7296684e-06 -1.7296684e-06) to (5.7178085 5.7178085 5.7178085) with tilt (-1.0680647e-14 5.2596333e-15 4.8643606e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831529 estimated absolute RMS force accuracy = 1.672897e-05 estimated relative force accuracy = 1.1617627e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0014839846 -12.485839 1508309.8 1508309.8 1508309.9 0.021037607 -0.012185059 -0.027916907 -12.485839 1508309.8 1508309.8 1508309.9 0.021037607 -0.012185059 -0.027916907 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48004 ave 48004 max 48004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48004 Ave neighs/atom = 2400.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7301029e-06 -1.7296684e-06 -1.7296684e-06) to (5.7192448 5.7178085 5.7178085) with tilt (-1.0680647e-14 5.2596333e-15 4.8643606e-15) triclinic box = (-1.7301029e-06 -1.7301029e-06 -1.7296684e-06) to (5.7192448 5.7192448 5.7178085) with tilt (-1.0680647e-14 5.2596333e-15 4.8643606e-15) triclinic box = (-1.7301029e-06 -1.7301029e-06 -1.7301029e-06) to (5.7192448 5.7192448 5.7192448) with tilt (-1.0680647e-14 5.2596333e-15 4.8643606e-15) triclinic box = (-1.7301029e-06 -1.7301029e-06 -1.7301029e-06) to (5.7192448 5.7192448 5.7192448) with tilt (-1.068333e-14 5.2596333e-15 4.8643606e-15) triclinic box = (-1.7301029e-06 -1.7301029e-06 -1.7301029e-06) to (5.7192448 5.7192448 5.7192448) with tilt (-1.068333e-14 5.2609544e-15 4.8643606e-15) triclinic box = (-1.7301029e-06 -1.7301029e-06 -1.7301029e-06) to (5.7192448 5.7192448 5.7192448) with tilt (-1.068333e-14 5.2609544e-15 4.8655825e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18315033 estimated absolute RMS force accuracy = 1.6727338e-05 estimated relative force accuracy = 1.1616493e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0014972856 -12.483747 1505443.6 1505443.6 1505443.6 0.019584057 -0.0041786277 0.027210947 -12.483747 1505443.6 1505443.6 1505443.6 0.019584057 -0.0041786277 0.027210947 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47812 ave 47812 max 47812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47812 Ave neighs/atom = 2390.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7305374e-06 -1.7301029e-06 -1.7301029e-06) to (5.7206811 5.7192448 5.7192448) with tilt (-1.068333e-14 5.2609544e-15 4.8655825e-15) triclinic box = (-1.7305374e-06 -1.7305374e-06 -1.7301029e-06) to (5.7206811 5.7206811 5.7192448) with tilt (-1.068333e-14 5.2609544e-15 4.8655825e-15) triclinic box = (-1.7305374e-06 -1.7305374e-06 -1.7305374e-06) to (5.7206811 5.7206811 5.7206811) with tilt (-1.068333e-14 5.2609544e-15 4.8655825e-15) triclinic box = (-1.7305374e-06 -1.7305374e-06 -1.7305374e-06) to (5.7206811 5.7206811 5.7206811) with tilt (-1.0686012e-14 5.2609544e-15 4.8655825e-15) triclinic box = (-1.7305374e-06 -1.7305374e-06 -1.7305374e-06) to (5.7206811 5.7206811 5.7206811) with tilt (-1.0686012e-14 5.2622756e-15 4.8655825e-15) triclinic box = (-1.7305374e-06 -1.7305374e-06 -1.7305374e-06) to (5.7206811 5.7206811 5.7206811) with tilt (-1.0686012e-14 5.2622756e-15 4.8668044e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314776 estimated absolute RMS force accuracy = 1.6725707e-05 estimated relative force accuracy = 1.1615361e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0015096006 -12.48168 1502581.5 1502581.5 1502581.5 0.031392355 0.040473327 0.036100208 -12.48168 1502581.5 1502581.5 1502581.5 0.031392355 0.040473327 0.036100208 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47812 ave 47812 max 47812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47812 Ave neighs/atom = 2390.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7309719e-06 -1.7305374e-06 -1.7305374e-06) to (5.7221173 5.7206811 5.7206811) with tilt (-1.0686012e-14 5.2622756e-15 4.8668044e-15) triclinic box = (-1.7309719e-06 -1.7309719e-06 -1.7305374e-06) to (5.7221173 5.7221173 5.7206811) with tilt (-1.0686012e-14 5.2622756e-15 4.8668044e-15) triclinic box = (-1.7309719e-06 -1.7309719e-06 -1.7309719e-06) to (5.7221173 5.7221173 5.7221173) with tilt (-1.0686012e-14 5.2622756e-15 4.8668044e-15) triclinic box = (-1.7309719e-06 -1.7309719e-06 -1.7309719e-06) to (5.7221173 5.7221173 5.7221173) with tilt (-1.0688695e-14 5.2622756e-15 4.8668044e-15) triclinic box = (-1.7309719e-06 -1.7309719e-06 -1.7309719e-06) to (5.7221173 5.7221173 5.7221173) with tilt (-1.0688695e-14 5.2635968e-15 4.8668044e-15) triclinic box = (-1.7309719e-06 -1.7309719e-06 -1.7309719e-06) to (5.7221173 5.7221173 5.7221173) with tilt (-1.0688695e-14 5.2635968e-15 4.8680263e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314518 estimated absolute RMS force accuracy = 1.6724078e-05 estimated relative force accuracy = 1.1614229e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0015239279 -12.479626 1499722.2 1499722.2 1499722.2 0.0026603614 0.0067803428 -0.0031650147 -12.479626 1499722.2 1499722.2 1499722.2 0.0026603614 0.0067803428 -0.0031650147 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47812 ave 47812 max 47812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47812 Ave neighs/atom = 2390.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7314064e-06 -1.7309719e-06 -1.7309719e-06) to (5.7235536 5.7221173 5.7221173) with tilt (-1.0688695e-14 5.2635968e-15 4.8680263e-15) triclinic box = (-1.7314064e-06 -1.7314064e-06 -1.7309719e-06) to (5.7235536 5.7235536 5.7221173) with tilt (-1.0688695e-14 5.2635968e-15 4.8680263e-15) triclinic box = (-1.7314064e-06 -1.7314064e-06 -1.7314063e-06) to (5.7235536 5.7235536 5.7235536) with tilt (-1.0688695e-14 5.2635968e-15 4.8680263e-15) triclinic box = (-1.7314064e-06 -1.7314064e-06 -1.7314063e-06) to (5.7235536 5.7235536 5.7235536) with tilt (-1.0691378e-14 5.2635968e-15 4.8680263e-15) triclinic box = (-1.7314064e-06 -1.7314064e-06 -1.7314063e-06) to (5.7235536 5.7235536 5.7235536) with tilt (-1.0691378e-14 5.264918e-15 4.8680263e-15) triclinic box = (-1.7314064e-06 -1.7314064e-06 -1.7314063e-06) to (5.7235536 5.7235536 5.7235536) with tilt (-1.0691378e-14 5.264918e-15 4.8692482e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314262 estimated absolute RMS force accuracy = 1.672245e-05 estimated relative force accuracy = 1.1613099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0015380195 -12.477549 1496871.8 1496871.7 1496871.7 -0.0042845795 0.026899472 0.031280896 -12.477549 1496871.8 1496871.7 1496871.7 -0.0042845795 0.026899472 0.031280896 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47812 ave 47812 max 47812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47812 Ave neighs/atom = 2390.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7318408e-06 -1.7314064e-06 -1.7314063e-06) to (5.7249899 5.7235536 5.7235536) with tilt (-1.0691378e-14 5.264918e-15 4.8692482e-15) triclinic box = (-1.7318408e-06 -1.7318408e-06 -1.7314063e-06) to (5.7249899 5.7249899 5.7235536) with tilt (-1.0691378e-14 5.264918e-15 4.8692482e-15) triclinic box = (-1.7318408e-06 -1.7318408e-06 -1.7318408e-06) to (5.7249899 5.7249899 5.7249899) with tilt (-1.0691378e-14 5.264918e-15 4.8692482e-15) triclinic box = (-1.7318408e-06 -1.7318408e-06 -1.7318408e-06) to (5.7249899 5.7249899 5.7249899) with tilt (-1.0694061e-14 5.264918e-15 4.8692482e-15) triclinic box = (-1.7318408e-06 -1.7318408e-06 -1.7318408e-06) to (5.7249899 5.7249899 5.7249899) with tilt (-1.0694061e-14 5.2662392e-15 4.8692482e-15) triclinic box = (-1.7318408e-06 -1.7318408e-06 -1.7318408e-06) to (5.7249899 5.7249899 5.7249899) with tilt (-1.0694061e-14 5.2662392e-15 4.8704701e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314005 estimated absolute RMS force accuracy = 1.6720823e-05 estimated relative force accuracy = 1.1611969e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0015509173 -12.475465 1494028.6 1494028.7 1494028.6 -0.0080945145 0.0029281393 0.0019448094 -12.475465 1494028.6 1494028.7 1494028.6 -0.0080945145 0.0029281393 0.0019448094 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47764 ave 47764 max 47764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47764 Ave neighs/atom = 2388.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7322753e-06 -1.7318408e-06 -1.7318408e-06) to (5.7264261 5.7249899 5.7249899) with tilt (-1.0694061e-14 5.2662392e-15 4.8704701e-15) triclinic box = (-1.7322753e-06 -1.7322753e-06 -1.7318408e-06) to (5.7264261 5.7264261 5.7249899) with tilt (-1.0694061e-14 5.2662392e-15 4.8704701e-15) triclinic box = (-1.7322753e-06 -1.7322753e-06 -1.7322753e-06) to (5.7264261 5.7264261 5.7264261) with tilt (-1.0694061e-14 5.2662392e-15 4.8704701e-15) triclinic box = (-1.7322753e-06 -1.7322753e-06 -1.7322753e-06) to (5.7264261 5.7264261 5.7264261) with tilt (-1.0696744e-14 5.2662392e-15 4.8704701e-15) triclinic box = (-1.7322753e-06 -1.7322753e-06 -1.7322753e-06) to (5.7264261 5.7264261 5.7264261) with tilt (-1.0696744e-14 5.2675604e-15 4.8704701e-15) triclinic box = (-1.7322753e-06 -1.7322753e-06 -1.7322753e-06) to (5.7264261 5.7264261 5.7264261) with tilt (-1.0696744e-14 5.2675604e-15 4.871692e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313748 estimated absolute RMS force accuracy = 1.6719198e-05 estimated relative force accuracy = 1.1610841e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0015619363 -12.473402 1491187.6 1491187.6 1491187.6 -0.0050527233 -0.011210779 -0.011739493 -12.473402 1491187.6 1491187.6 1491187.6 -0.0050527233 -0.011210779 -0.011739493 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7327098e-06 -1.7322753e-06 -1.7322753e-06) to (5.7278624 5.7264261 5.7264261) with tilt (-1.0696744e-14 5.2675604e-15 4.871692e-15) triclinic box = (-1.7327098e-06 -1.7327098e-06 -1.7322753e-06) to (5.7278624 5.7278624 5.7264261) with tilt (-1.0696744e-14 5.2675604e-15 4.871692e-15) triclinic box = (-1.7327098e-06 -1.7327098e-06 -1.7327098e-06) to (5.7278624 5.7278624 5.7278624) with tilt (-1.0696744e-14 5.2675604e-15 4.871692e-15) triclinic box = (-1.7327098e-06 -1.7327098e-06 -1.7327098e-06) to (5.7278624 5.7278624 5.7278624) with tilt (-1.0699427e-14 5.2675604e-15 4.871692e-15) triclinic box = (-1.7327098e-06 -1.7327098e-06 -1.7327098e-06) to (5.7278624 5.7278624 5.7278624) with tilt (-1.0699427e-14 5.2688816e-15 4.871692e-15) triclinic box = (-1.7327098e-06 -1.7327098e-06 -1.7327098e-06) to (5.7278624 5.7278624 5.7278624) with tilt (-1.0699427e-14 5.2688816e-15 4.8729139e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313491 estimated absolute RMS force accuracy = 1.6717575e-05 estimated relative force accuracy = 1.1609713e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.001576401 -12.471343 1488352.6 1488352.6 1488352.6 0.028329813 -0.009899706 -0.0073297418 -12.471343 1488352.6 1488352.6 1488352.6 0.028329813 -0.009899706 -0.0073297418 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7331443e-06 -1.7327098e-06 -1.7327098e-06) to (5.7292987 5.7278624 5.7278624) with tilt (-1.0699427e-14 5.2688816e-15 4.8729139e-15) triclinic box = (-1.7331443e-06 -1.7331443e-06 -1.7327098e-06) to (5.7292987 5.7292987 5.7278624) with tilt (-1.0699427e-14 5.2688816e-15 4.8729139e-15) triclinic box = (-1.7331443e-06 -1.7331443e-06 -1.7331443e-06) to (5.7292987 5.7292987 5.7292987) with tilt (-1.0699427e-14 5.2688816e-15 4.8729139e-15) triclinic box = (-1.7331443e-06 -1.7331443e-06 -1.7331443e-06) to (5.7292987 5.7292987 5.7292987) with tilt (-1.070211e-14 5.2688816e-15 4.8729139e-15) triclinic box = (-1.7331443e-06 -1.7331443e-06 -1.7331443e-06) to (5.7292987 5.7292987 5.7292987) with tilt (-1.070211e-14 5.2702027e-15 4.8729139e-15) triclinic box = (-1.7331443e-06 -1.7331443e-06 -1.7331443e-06) to (5.7292987 5.7292987 5.7292987) with tilt (-1.070211e-14 5.2702027e-15 4.8741358e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313234 estimated absolute RMS force accuracy = 1.6715953e-05 estimated relative force accuracy = 1.1608587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0015894034 -12.469255 1485526.7 1485526.6 1485526.7 0.018406681 0.011683344 -0.0048388574 -12.469255 1485526.7 1485526.6 1485526.7 0.018406681 0.011683344 -0.0048388574 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7335788e-06 -1.7331443e-06 -1.7331443e-06) to (5.730735 5.7292987 5.7292987) with tilt (-1.070211e-14 5.2702027e-15 4.8741358e-15) triclinic box = (-1.7335788e-06 -1.7335788e-06 -1.7331443e-06) to (5.730735 5.730735 5.7292987) with tilt (-1.070211e-14 5.2702027e-15 4.8741358e-15) triclinic box = (-1.7335788e-06 -1.7335788e-06 -1.7335788e-06) to (5.730735 5.730735 5.730735) with tilt (-1.070211e-14 5.2702027e-15 4.8741358e-15) triclinic box = (-1.7335788e-06 -1.7335788e-06 -1.7335788e-06) to (5.730735 5.730735 5.730735) with tilt (-1.0704793e-14 5.2702027e-15 4.8741358e-15) triclinic box = (-1.7335788e-06 -1.7335788e-06 -1.7335788e-06) to (5.730735 5.730735 5.730735) with tilt (-1.0704793e-14 5.2715239e-15 4.8741358e-15) triclinic box = (-1.7335788e-06 -1.7335788e-06 -1.7335788e-06) to (5.730735 5.730735 5.730735) with tilt (-1.0704793e-14 5.2715239e-15 4.8753577e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312978 estimated absolute RMS force accuracy = 1.6714332e-05 estimated relative force accuracy = 1.1607461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0016016532 -12.467172 1482706.2 1482706.1 1482706.1 -0.015581528 -0.025557399 -0.034985896 -12.467172 1482706.2 1482706.1 1482706.1 -0.015581528 -0.025557399 -0.034985896 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7340132e-06 -1.7335788e-06 -1.7335788e-06) to (5.7321712 5.730735 5.730735) with tilt (-1.0704793e-14 5.2715239e-15 4.8753577e-15) triclinic box = (-1.7340132e-06 -1.7340132e-06 -1.7335788e-06) to (5.7321712 5.7321712 5.730735) with tilt (-1.0704793e-14 5.2715239e-15 4.8753577e-15) triclinic box = (-1.7340132e-06 -1.7340132e-06 -1.7340132e-06) to (5.7321712 5.7321712 5.7321712) with tilt (-1.0704793e-14 5.2715239e-15 4.8753577e-15) triclinic box = (-1.7340132e-06 -1.7340132e-06 -1.7340132e-06) to (5.7321712 5.7321712 5.7321712) with tilt (-1.0707476e-14 5.2715239e-15 4.8753577e-15) triclinic box = (-1.7340132e-06 -1.7340132e-06 -1.7340132e-06) to (5.7321712 5.7321712 5.7321712) with tilt (-1.0707476e-14 5.2728451e-15 4.8753577e-15) triclinic box = (-1.7340132e-06 -1.7340132e-06 -1.7340132e-06) to (5.7321712 5.7321712 5.7321712) with tilt (-1.0707476e-14 5.2728451e-15 4.8765795e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312721 estimated absolute RMS force accuracy = 1.6712713e-05 estimated relative force accuracy = 1.1606337e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0016146499 -12.465108 1479887.7 1479887.8 1479887.7 -0.0099172794 0.0010482751 -0.022890158 -12.465108 1479887.7 1479887.8 1479887.7 -0.0099172794 0.0010482751 -0.022890158 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7344477e-06 -1.7340132e-06 -1.7340132e-06) to (5.7336075 5.7321712 5.7321712) with tilt (-1.0707476e-14 5.2728451e-15 4.8765795e-15) triclinic box = (-1.7344477e-06 -1.7344477e-06 -1.7340132e-06) to (5.7336075 5.7336075 5.7321712) with tilt (-1.0707476e-14 5.2728451e-15 4.8765795e-15) triclinic box = (-1.7344477e-06 -1.7344477e-06 -1.7344477e-06) to (5.7336075 5.7336075 5.7336075) with tilt (-1.0707476e-14 5.2728451e-15 4.8765795e-15) triclinic box = (-1.7344477e-06 -1.7344477e-06 -1.7344477e-06) to (5.7336075 5.7336075 5.7336075) with tilt (-1.0710159e-14 5.2728451e-15 4.8765795e-15) triclinic box = (-1.7344477e-06 -1.7344477e-06 -1.7344477e-06) to (5.7336075 5.7336075 5.7336075) with tilt (-1.0710159e-14 5.2741663e-15 4.8765795e-15) triclinic box = (-1.7344477e-06 -1.7344477e-06 -1.7344477e-06) to (5.7336075 5.7336075 5.7336075) with tilt (-1.0710159e-14 5.2741663e-15 4.8778014e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312465 estimated absolute RMS force accuracy = 1.6711095e-05 estimated relative force accuracy = 1.1605213e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0016279072 -12.463048 1477075.6 1477075.6 1477075.5 0.0096841388 0.0065119655 0.014708109 -12.463048 1477075.6 1477075.6 1477075.5 0.0096841388 0.0065119655 0.014708109 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47476 ave 47476 max 47476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47476 Ave neighs/atom = 2373.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7348822e-06 -1.7344477e-06 -1.7344477e-06) to (5.7350438 5.7336075 5.7336075) with tilt (-1.0710159e-14 5.2741663e-15 4.8778014e-15) triclinic box = (-1.7348822e-06 -1.7348822e-06 -1.7344477e-06) to (5.7350438 5.7350438 5.7336075) with tilt (-1.0710159e-14 5.2741663e-15 4.8778014e-15) triclinic box = (-1.7348822e-06 -1.7348822e-06 -1.7348822e-06) to (5.7350438 5.7350438 5.7350438) with tilt (-1.0710159e-14 5.2741663e-15 4.8778014e-15) triclinic box = (-1.7348822e-06 -1.7348822e-06 -1.7348822e-06) to (5.7350438 5.7350438 5.7350438) with tilt (-1.0712841e-14 5.2741663e-15 4.8778014e-15) triclinic box = (-1.7348822e-06 -1.7348822e-06 -1.7348822e-06) to (5.7350438 5.7350438 5.7350438) with tilt (-1.0712841e-14 5.2754875e-15 4.8778014e-15) triclinic box = (-1.7348822e-06 -1.7348822e-06 -1.7348822e-06) to (5.7350438 5.7350438 5.7350438) with tilt (-1.0712841e-14 5.2754875e-15 4.8790233e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312208 estimated absolute RMS force accuracy = 1.6709479e-05 estimated relative force accuracy = 1.1604091e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0016413724 -12.460943 1474277 1474277 1474277 -0.020090268 -0.031782708 -0.025396181 -12.460943 1474277 1474277 1474277 -0.020090268 -0.031782708 -0.025396181 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7353167e-06 -1.7348822e-06 -1.7348822e-06) to (5.7364801 5.7350438 5.7350438) with tilt (-1.0712841e-14 5.2754875e-15 4.8790233e-15) triclinic box = (-1.7353167e-06 -1.7353167e-06 -1.7348822e-06) to (5.7364801 5.7364801 5.7350438) with tilt (-1.0712841e-14 5.2754875e-15 4.8790233e-15) triclinic box = (-1.7353167e-06 -1.7353167e-06 -1.7353167e-06) to (5.7364801 5.7364801 5.7364801) with tilt (-1.0712841e-14 5.2754875e-15 4.8790233e-15) triclinic box = (-1.7353167e-06 -1.7353167e-06 -1.7353167e-06) to (5.7364801 5.7364801 5.7364801) with tilt (-1.0715524e-14 5.2754875e-15 4.8790233e-15) triclinic box = (-1.7353167e-06 -1.7353167e-06 -1.7353167e-06) to (5.7364801 5.7364801 5.7364801) with tilt (-1.0715524e-14 5.2768087e-15 4.8790233e-15) triclinic box = (-1.7353167e-06 -1.7353167e-06 -1.7353167e-06) to (5.7364801 5.7364801 5.7364801) with tilt (-1.0715524e-14 5.2768087e-15 4.8802452e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311952 estimated absolute RMS force accuracy = 1.6707864e-05 estimated relative force accuracy = 1.160297e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0016533123 -12.458876 1471476.8 1471476.8 1471476.7 0.027048484 0.022154196 0.05150763 -12.458876 1471476.8 1471476.8 1471476.7 0.027048484 0.022154196 0.05150763 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7357512e-06 -1.7353167e-06 -1.7353167e-06) to (5.7379163 5.7364801 5.7364801) with tilt (-1.0715524e-14 5.2768087e-15 4.8802452e-15) triclinic box = (-1.7357512e-06 -1.7357512e-06 -1.7353167e-06) to (5.7379163 5.7379163 5.7364801) with tilt (-1.0715524e-14 5.2768087e-15 4.8802452e-15) triclinic box = (-1.7357512e-06 -1.7357512e-06 -1.7357512e-06) to (5.7379163 5.7379163 5.7379163) with tilt (-1.0715524e-14 5.2768087e-15 4.8802452e-15) triclinic box = (-1.7357512e-06 -1.7357512e-06 -1.7357512e-06) to (5.7379163 5.7379163 5.7379163) with tilt (-1.0718207e-14 5.2768087e-15 4.8802452e-15) triclinic box = (-1.7357512e-06 -1.7357512e-06 -1.7357512e-06) to (5.7379163 5.7379163 5.7379163) with tilt (-1.0718207e-14 5.2781298e-15 4.8802452e-15) triclinic box = (-1.7357512e-06 -1.7357512e-06 -1.7357512e-06) to (5.7379163 5.7379163 5.7379163) with tilt (-1.0718207e-14 5.2781298e-15 4.8814671e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311695 estimated absolute RMS force accuracy = 1.6706251e-05 estimated relative force accuracy = 1.1601849e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0016655512 -12.456804 1468683.2 1468683.2 1468683.2 -0.015704781 0.0097502123 0.009855355 -12.456804 1468683.2 1468683.2 1468683.2 -0.015704781 0.0097502123 0.009855355 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7361856e-06 -1.7357512e-06 -1.7357512e-06) to (5.7393526 5.7379163 5.7379163) with tilt (-1.0718207e-14 5.2781298e-15 4.8814671e-15) triclinic box = (-1.7361856e-06 -1.7361856e-06 -1.7357512e-06) to (5.7393526 5.7393526 5.7379163) with tilt (-1.0718207e-14 5.2781298e-15 4.8814671e-15) triclinic box = (-1.7361856e-06 -1.7361856e-06 -1.7361856e-06) to (5.7393526 5.7393526 5.7393526) with tilt (-1.0718207e-14 5.2781298e-15 4.8814671e-15) triclinic box = (-1.7361856e-06 -1.7361856e-06 -1.7361856e-06) to (5.7393526 5.7393526 5.7393526) with tilt (-1.072089e-14 5.2781298e-15 4.8814671e-15) triclinic box = (-1.7361856e-06 -1.7361856e-06 -1.7361856e-06) to (5.7393526 5.7393526 5.7393526) with tilt (-1.072089e-14 5.279451e-15 4.8814671e-15) triclinic box = (-1.7361856e-06 -1.7361856e-06 -1.7361856e-06) to (5.7393526 5.7393526 5.7393526) with tilt (-1.072089e-14 5.279451e-15 4.882689e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311439 estimated absolute RMS force accuracy = 1.6704639e-05 estimated relative force accuracy = 1.160073e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0016795012 -12.454725 1465895.4 1465895.4 1465895.4 0.012721602 0.023301193 0.007338909 -12.454725 1465895.4 1465895.4 1465895.4 0.012721602 0.023301193 0.007338909 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7366201e-06 -1.7361856e-06 -1.7361856e-06) to (5.7407889 5.7393526 5.7393526) with tilt (-1.072089e-14 5.279451e-15 4.882689e-15) triclinic box = (-1.7366201e-06 -1.7366201e-06 -1.7361856e-06) to (5.7407889 5.7407889 5.7393526) with tilt (-1.072089e-14 5.279451e-15 4.882689e-15) triclinic box = (-1.7366201e-06 -1.7366201e-06 -1.7366201e-06) to (5.7407889 5.7407889 5.7407889) with tilt (-1.072089e-14 5.279451e-15 4.882689e-15) triclinic box = (-1.7366201e-06 -1.7366201e-06 -1.7366201e-06) to (5.7407889 5.7407889 5.7407889) with tilt (-1.0723573e-14 5.279451e-15 4.882689e-15) triclinic box = (-1.7366201e-06 -1.7366201e-06 -1.7366201e-06) to (5.7407889 5.7407889 5.7407889) with tilt (-1.0723573e-14 5.2807722e-15 4.882689e-15) triclinic box = (-1.7366201e-06 -1.7366201e-06 -1.7366201e-06) to (5.7407889 5.7407889 5.7407889) with tilt (-1.0723573e-14 5.2807722e-15 4.8839109e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311183 estimated absolute RMS force accuracy = 1.6703029e-05 estimated relative force accuracy = 1.1599612e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0016924901 -12.452642 1463114.2 1463114.2 1463114.2 -0.023760396 -0.0013524479 0.0053990856 -12.452642 1463114.2 1463114.2 1463114.2 -0.023760396 -0.0013524479 0.0053990856 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7370546e-06 -1.7366201e-06 -1.7366201e-06) to (5.7422252 5.7407889 5.7407889) with tilt (-1.0723573e-14 5.2807722e-15 4.8839109e-15) triclinic box = (-1.7370546e-06 -1.7370546e-06 -1.7366201e-06) to (5.7422252 5.7422252 5.7407889) with tilt (-1.0723573e-14 5.2807722e-15 4.8839109e-15) triclinic box = (-1.7370546e-06 -1.7370546e-06 -1.7370546e-06) to (5.7422252 5.7422252 5.7422252) with tilt (-1.0723573e-14 5.2807722e-15 4.8839109e-15) triclinic box = (-1.7370546e-06 -1.7370546e-06 -1.7370546e-06) to (5.7422252 5.7422252 5.7422252) with tilt (-1.0726256e-14 5.2807722e-15 4.8839109e-15) triclinic box = (-1.7370546e-06 -1.7370546e-06 -1.7370546e-06) to (5.7422252 5.7422252 5.7422252) with tilt (-1.0726256e-14 5.2820934e-15 4.8839109e-15) triclinic box = (-1.7370546e-06 -1.7370546e-06 -1.7370546e-06) to (5.7422252 5.7422252 5.7422252) with tilt (-1.0726256e-14 5.2820934e-15 4.8851328e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310927 estimated absolute RMS force accuracy = 1.670142e-05 estimated relative force accuracy = 1.1598494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0017056872 -12.450554 1460339.2 1460339.2 1460339.1 0.0097311093 -0.0029923367 0.01853942 -12.450554 1460339.2 1460339.2 1460339.1 0.0097311093 -0.0029923367 0.01853942 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7374891e-06 -1.7370546e-06 -1.7370546e-06) to (5.7436614 5.7422252 5.7422252) with tilt (-1.0726256e-14 5.2820934e-15 4.8851328e-15) triclinic box = (-1.7374891e-06 -1.7374891e-06 -1.7370546e-06) to (5.7436614 5.7436614 5.7422252) with tilt (-1.0726256e-14 5.2820934e-15 4.8851328e-15) triclinic box = (-1.7374891e-06 -1.7374891e-06 -1.7374891e-06) to (5.7436614 5.7436614 5.7436614) with tilt (-1.0726256e-14 5.2820934e-15 4.8851328e-15) triclinic box = (-1.7374891e-06 -1.7374891e-06 -1.7374891e-06) to (5.7436614 5.7436614 5.7436614) with tilt (-1.0728939e-14 5.2820934e-15 4.8851328e-15) triclinic box = (-1.7374891e-06 -1.7374891e-06 -1.7374891e-06) to (5.7436614 5.7436614 5.7436614) with tilt (-1.0728939e-14 5.2834146e-15 4.8851328e-15) triclinic box = (-1.7374891e-06 -1.7374891e-06 -1.7374891e-06) to (5.7436614 5.7436614 5.7436614) with tilt (-1.0728939e-14 5.2834146e-15 4.8863547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310671 estimated absolute RMS force accuracy = 1.6699812e-05 estimated relative force accuracy = 1.1597378e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0017153523 -12.448484 1457564.9 1457564.8 1457564.9 0.0030961719 -0.023750501 -0.020284358 -12.448484 1457564.9 1457564.8 1457564.9 0.0030961719 -0.023750501 -0.020284358 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7379236e-06 -1.7374891e-06 -1.7374891e-06) to (5.7450977 5.7436614 5.7436614) with tilt (-1.0728939e-14 5.2834146e-15 4.8863547e-15) triclinic box = (-1.7379236e-06 -1.7379236e-06 -1.7374891e-06) to (5.7450977 5.7450977 5.7436614) with tilt (-1.0728939e-14 5.2834146e-15 4.8863547e-15) triclinic box = (-1.7379236e-06 -1.7379236e-06 -1.7379236e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0728939e-14 5.2834146e-15 4.8863547e-15) triclinic box = (-1.7379236e-06 -1.7379236e-06 -1.7379236e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0731622e-14 5.2834146e-15 4.8863547e-15) triclinic box = (-1.7379236e-06 -1.7379236e-06 -1.7379236e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0731622e-14 5.2847358e-15 4.8863547e-15) triclinic box = (-1.7379236e-06 -1.7379236e-06 -1.7379236e-06) to (5.7450977 5.7450977 5.7450977) with tilt (-1.0731622e-14 5.2847358e-15 4.8875766e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310415 estimated absolute RMS force accuracy = 1.6698206e-05 estimated relative force accuracy = 1.1596263e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0017301555 -12.446408 1454799.4 1454799.5 1454799.4 0.041502081 0.054677602 0.039960583 -12.446408 1454799.4 1454799.5 1454799.4 0.041502081 0.054677602 0.039960583 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.738358e-06 -1.7379236e-06 -1.7379236e-06) to (5.746534 5.7450977 5.7450977) with tilt (-1.0731622e-14 5.2847358e-15 4.8875766e-15) triclinic box = (-1.738358e-06 -1.738358e-06 -1.7379236e-06) to (5.746534 5.746534 5.7450977) with tilt (-1.0731622e-14 5.2847358e-15 4.8875766e-15) triclinic box = (-1.738358e-06 -1.738358e-06 -1.738358e-06) to (5.746534 5.746534 5.746534) with tilt (-1.0731622e-14 5.2847358e-15 4.8875766e-15) triclinic box = (-1.738358e-06 -1.738358e-06 -1.738358e-06) to (5.746534 5.746534 5.746534) with tilt (-1.0734305e-14 5.2847358e-15 4.8875766e-15) triclinic box = (-1.738358e-06 -1.738358e-06 -1.738358e-06) to (5.746534 5.746534 5.746534) with tilt (-1.0734305e-14 5.2860569e-15 4.8875766e-15) triclinic box = (-1.738358e-06 -1.738358e-06 -1.738358e-06) to (5.746534 5.746534 5.746534) with tilt (-1.0734305e-14 5.2860569e-15 4.8887985e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310159 estimated absolute RMS force accuracy = 1.6696602e-05 estimated relative force accuracy = 1.1595148e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0017417138 -12.444314 1452044.1 1452044.1 1452044.1 -0.015203639 0.012450494 0.022824901 -12.444314 1452044.1 1452044.1 1452044.1 -0.015203639 0.012450494 0.022824901 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7387925e-06 -1.738358e-06 -1.738358e-06) to (5.7479703 5.746534 5.746534) with tilt (-1.0734305e-14 5.2860569e-15 4.8887985e-15) triclinic box = (-1.7387925e-06 -1.7387925e-06 -1.738358e-06) to (5.7479703 5.7479703 5.746534) with tilt (-1.0734305e-14 5.2860569e-15 4.8887985e-15) triclinic box = (-1.7387925e-06 -1.7387925e-06 -1.7387925e-06) to (5.7479703 5.7479703 5.7479703) with tilt (-1.0734305e-14 5.2860569e-15 4.8887985e-15) triclinic box = (-1.7387925e-06 -1.7387925e-06 -1.7387925e-06) to (5.7479703 5.7479703 5.7479703) with tilt (-1.0736988e-14 5.2860569e-15 4.8887985e-15) triclinic box = (-1.7387925e-06 -1.7387925e-06 -1.7387925e-06) to (5.7479703 5.7479703 5.7479703) with tilt (-1.0736988e-14 5.2873781e-15 4.8887985e-15) triclinic box = (-1.7387925e-06 -1.7387925e-06 -1.7387925e-06) to (5.7479703 5.7479703 5.7479703) with tilt (-1.0736988e-14 5.2873781e-15 4.8900204e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309903 estimated absolute RMS force accuracy = 1.6694999e-05 estimated relative force accuracy = 1.1594035e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0017526861 -12.442231 1449289.6 1449289.6 1449289.6 -0.034381833 -0.014415974 -0.034008234 -12.442231 1449289.6 1449289.6 1449289.6 -0.034381833 -0.014415974 -0.034008234 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47332 ave 47332 max 47332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47332 Ave neighs/atom = 2366.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.739227e-06 -1.7387925e-06 -1.7387925e-06) to (5.7494065 5.7479703 5.7479703) with tilt (-1.0736988e-14 5.2873781e-15 4.8900204e-15) triclinic box = (-1.739227e-06 -1.739227e-06 -1.7387925e-06) to (5.7494065 5.7494065 5.7479703) with tilt (-1.0736988e-14 5.2873781e-15 4.8900204e-15) triclinic box = (-1.739227e-06 -1.739227e-06 -1.739227e-06) to (5.7494065 5.7494065 5.7494065) with tilt (-1.0736988e-14 5.2873781e-15 4.8900204e-15) triclinic box = (-1.739227e-06 -1.739227e-06 -1.739227e-06) to (5.7494065 5.7494065 5.7494065) with tilt (-1.0739671e-14 5.2873781e-15 4.8900204e-15) triclinic box = (-1.739227e-06 -1.739227e-06 -1.739227e-06) to (5.7494065 5.7494065 5.7494065) with tilt (-1.0739671e-14 5.2886993e-15 4.8900204e-15) triclinic box = (-1.739227e-06 -1.739227e-06 -1.739227e-06) to (5.7494065 5.7494065 5.7494065) with tilt (-1.0739671e-14 5.2886993e-15 4.8912423e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309647 estimated absolute RMS force accuracy = 1.6693397e-05 estimated relative force accuracy = 1.1592923e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0017664293 -12.440152 1446541.1 1446541.1 1446541.1 0.016414365 0.0046428979 -0.00012137484 -12.440152 1446541.1 1446541.1 1446541.1 0.016414365 0.0046428979 -0.00012137484 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 2357 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7396615e-06 -1.739227e-06 -1.739227e-06) to (5.7508428 5.7494065 5.7494065) with tilt (-1.0739671e-14 5.2886993e-15 4.8912423e-15) triclinic box = (-1.7396615e-06 -1.7396615e-06 -1.739227e-06) to (5.7508428 5.7508428 5.7494065) with tilt (-1.0739671e-14 5.2886993e-15 4.8912423e-15) triclinic box = (-1.7396615e-06 -1.7396615e-06 -1.7396615e-06) to (5.7508428 5.7508428 5.7508428) with tilt (-1.0739671e-14 5.2886993e-15 4.8912423e-15) triclinic box = (-1.7396615e-06 -1.7396615e-06 -1.7396615e-06) to (5.7508428 5.7508428 5.7508428) with tilt (-1.0742353e-14 5.2886993e-15 4.8912423e-15) triclinic box = (-1.7396615e-06 -1.7396615e-06 -1.7396615e-06) to (5.7508428 5.7508428 5.7508428) with tilt (-1.0742353e-14 5.2900205e-15 4.8912423e-15) triclinic box = (-1.7396615e-06 -1.7396615e-06 -1.7396615e-06) to (5.7508428 5.7508428 5.7508428) with tilt (-1.0742353e-14 5.2900205e-15 4.8924642e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309391 estimated absolute RMS force accuracy = 1.6691797e-05 estimated relative force accuracy = 1.1591811e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.001779888 -12.438071 1443799.1 1443799.2 1443799.2 -0.0019628306 -0.008578639 -0.020878015 -12.438071 1443799.1 1443799.2 1443799.2 -0.0019628306 -0.008578639 -0.020878015 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 2357 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.740096e-06 -1.7396615e-06 -1.7396615e-06) to (5.7522791 5.7508428 5.7508428) with tilt (-1.0742353e-14 5.2900205e-15 4.8924642e-15) triclinic box = (-1.740096e-06 -1.740096e-06 -1.7396615e-06) to (5.7522791 5.7522791 5.7508428) with tilt (-1.0742353e-14 5.2900205e-15 4.8924642e-15) triclinic box = (-1.740096e-06 -1.740096e-06 -1.740096e-06) to (5.7522791 5.7522791 5.7522791) with tilt (-1.0742353e-14 5.2900205e-15 4.8924642e-15) triclinic box = (-1.740096e-06 -1.740096e-06 -1.740096e-06) to (5.7522791 5.7522791 5.7522791) with tilt (-1.0745036e-14 5.2900205e-15 4.8924642e-15) triclinic box = (-1.740096e-06 -1.740096e-06 -1.740096e-06) to (5.7522791 5.7522791 5.7522791) with tilt (-1.0745036e-14 5.2913417e-15 4.8924642e-15) triclinic box = (-1.740096e-06 -1.740096e-06 -1.740096e-06) to (5.7522791 5.7522791 5.7522791) with tilt (-1.0745036e-14 5.2913417e-15 4.8936861e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309135 estimated absolute RMS force accuracy = 1.6690198e-05 estimated relative force accuracy = 1.1590701e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0017933321 -12.435974 1441064 1441064 1441064 -0.0031661314 0.0071548461 -0.023928895 -12.435974 1441064 1441064 1441064 -0.0031661314 0.0071548461 -0.023928895 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 2357 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7405304e-06 -1.740096e-06 -1.740096e-06) to (5.7537154 5.7522791 5.7522791) with tilt (-1.0745036e-14 5.2913417e-15 4.8936861e-15) triclinic box = (-1.7405304e-06 -1.7405305e-06 -1.740096e-06) to (5.7537154 5.7537154 5.7522791) with tilt (-1.0745036e-14 5.2913417e-15 4.8936861e-15) triclinic box = (-1.7405304e-06 -1.7405305e-06 -1.7405304e-06) to (5.7537154 5.7537154 5.7537154) with tilt (-1.0745036e-14 5.2913417e-15 4.8936861e-15) triclinic box = (-1.7405304e-06 -1.7405305e-06 -1.7405304e-06) to (5.7537154 5.7537154 5.7537154) with tilt (-1.0747719e-14 5.2913417e-15 4.8936861e-15) triclinic box = (-1.7405304e-06 -1.7405305e-06 -1.7405304e-06) to (5.7537154 5.7537154 5.7537154) with tilt (-1.0747719e-14 5.2926629e-15 4.8936861e-15) triclinic box = (-1.7405304e-06 -1.7405305e-06 -1.7405304e-06) to (5.7537154 5.7537154 5.7537154) with tilt (-1.0747719e-14 5.2926629e-15 4.894908e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830888 estimated absolute RMS force accuracy = 1.6688601e-05 estimated relative force accuracy = 1.1589592e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0018050467 -12.433889 1438332.3 1438332.2 1438332.3 -0.010789236 0.011734915 -0.017465058 -12.433889 1438332.3 1438332.2 1438332.3 -0.010789236 0.011734915 -0.017465058 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 2357 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7409649e-06 -1.7405305e-06 -1.7405304e-06) to (5.7551516 5.7537154 5.7537154) with tilt (-1.0747719e-14 5.2926629e-15 4.894908e-15) triclinic box = (-1.7409649e-06 -1.7409649e-06 -1.7405304e-06) to (5.7551516 5.7551516 5.7537154) with tilt (-1.0747719e-14 5.2926629e-15 4.894908e-15) triclinic box = (-1.7409649e-06 -1.7409649e-06 -1.7409649e-06) to (5.7551516 5.7551516 5.7551516) with tilt (-1.0747719e-14 5.2926629e-15 4.894908e-15) triclinic box = (-1.7409649e-06 -1.7409649e-06 -1.7409649e-06) to (5.7551516 5.7551516 5.7551516) with tilt (-1.0750402e-14 5.2926629e-15 4.894908e-15) triclinic box = (-1.7409649e-06 -1.7409649e-06 -1.7409649e-06) to (5.7551516 5.7551516 5.7551516) with tilt (-1.0750402e-14 5.293984e-15 4.894908e-15) triclinic box = (-1.7409649e-06 -1.7409649e-06 -1.7409649e-06) to (5.7551516 5.7551516 5.7551516) with tilt (-1.0750402e-14 5.293984e-15 4.8961299e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308624 estimated absolute RMS force accuracy = 1.6687005e-05 estimated relative force accuracy = 1.1588484e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0018178866 -12.431816 1435605.7 1435605.8 1435605.7 -0.023825826 -0.0067175116 -0.0089448495 -12.431816 1435605.7 1435605.8 1435605.7 -0.023825826 -0.0067175116 -0.0089448495 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47092 ave 47092 max 47092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47092 Ave neighs/atom = 2354.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7413994e-06 -1.7409649e-06 -1.7409649e-06) to (5.7565879 5.7551516 5.7551516) with tilt (-1.0750402e-14 5.293984e-15 4.8961299e-15) triclinic box = (-1.7413994e-06 -1.7413994e-06 -1.7409649e-06) to (5.7565879 5.7565879 5.7551516) with tilt (-1.0750402e-14 5.293984e-15 4.8961299e-15) triclinic box = (-1.7413994e-06 -1.7413994e-06 -1.7413994e-06) to (5.7565879 5.7565879 5.7565879) with tilt (-1.0750402e-14 5.293984e-15 4.8961299e-15) triclinic box = (-1.7413994e-06 -1.7413994e-06 -1.7413994e-06) to (5.7565879 5.7565879 5.7565879) with tilt (-1.0753085e-14 5.293984e-15 4.8961299e-15) triclinic box = (-1.7413994e-06 -1.7413994e-06 -1.7413994e-06) to (5.7565879 5.7565879 5.7565879) with tilt (-1.0753085e-14 5.2953052e-15 4.8961299e-15) triclinic box = (-1.7413994e-06 -1.7413994e-06 -1.7413994e-06) to (5.7565879 5.7565879 5.7565879) with tilt (-1.0753085e-14 5.2953052e-15 4.8973517e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308369 estimated absolute RMS force accuracy = 1.6685411e-05 estimated relative force accuracy = 1.1587376e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0018319687 -12.429724 1432887.1 1432887.1 1432887.1 0.0073151213 0.0094640975 0.022079689 -12.429724 1432887.1 1432887.1 1432887.1 0.0073151213 0.0094640975 0.022079689 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47092 ave 47092 max 47092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47092 Ave neighs/atom = 2354.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7418339e-06 -1.7413994e-06 -1.7413994e-06) to (5.7580242 5.7565879 5.7565879) with tilt (-1.0753085e-14 5.2953052e-15 4.8973517e-15) triclinic box = (-1.7418339e-06 -1.7418339e-06 -1.7413994e-06) to (5.7580242 5.7580242 5.7565879) with tilt (-1.0753085e-14 5.2953052e-15 4.8973517e-15) triclinic box = (-1.7418339e-06 -1.7418339e-06 -1.7418339e-06) to (5.7580242 5.7580242 5.7580242) with tilt (-1.0753085e-14 5.2953052e-15 4.8973517e-15) triclinic box = (-1.7418339e-06 -1.7418339e-06 -1.7418339e-06) to (5.7580242 5.7580242 5.7580242) with tilt (-1.0755768e-14 5.2953052e-15 4.8973517e-15) triclinic box = (-1.7418339e-06 -1.7418339e-06 -1.7418339e-06) to (5.7580242 5.7580242 5.7580242) with tilt (-1.0755768e-14 5.2966264e-15 4.8973517e-15) triclinic box = (-1.7418339e-06 -1.7418339e-06 -1.7418339e-06) to (5.7580242 5.7580242 5.7580242) with tilt (-1.0755768e-14 5.2966264e-15 4.8985736e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308113 estimated absolute RMS force accuracy = 1.6683818e-05 estimated relative force accuracy = 1.158627e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.001844518 -12.427624 1430173.5 1430173.5 1430173.5 -0.031314831 0.012254066 0.024798309 -12.427624 1430173.5 1430173.5 1430173.5 -0.031314831 0.012254066 0.024798309 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47092 ave 47092 max 47092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47092 Ave neighs/atom = 2354.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7422684e-06 -1.7418339e-06 -1.7418339e-06) to (5.7594605 5.7580242 5.7580242) with tilt (-1.0755768e-14 5.2966264e-15 4.8985736e-15) triclinic box = (-1.7422684e-06 -1.7422684e-06 -1.7418339e-06) to (5.7594605 5.7594605 5.7580242) with tilt (-1.0755768e-14 5.2966264e-15 4.8985736e-15) triclinic box = (-1.7422684e-06 -1.7422684e-06 -1.7422684e-06) to (5.7594605 5.7594605 5.7594605) with tilt (-1.0755768e-14 5.2966264e-15 4.8985736e-15) triclinic box = (-1.7422684e-06 -1.7422684e-06 -1.7422684e-06) to (5.7594605 5.7594605 5.7594605) with tilt (-1.0758451e-14 5.2966264e-15 4.8985736e-15) triclinic box = (-1.7422684e-06 -1.7422684e-06 -1.7422684e-06) to (5.7594605 5.7594605 5.7594605) with tilt (-1.0758451e-14 5.2979476e-15 4.8985736e-15) triclinic box = (-1.7422684e-06 -1.7422684e-06 -1.7422684e-06) to (5.7594605 5.7594605 5.7594605) with tilt (-1.0758451e-14 5.2979476e-15 4.8997955e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307858 estimated absolute RMS force accuracy = 1.6682226e-05 estimated relative force accuracy = 1.1585165e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0018556283 -12.42554 1427463.8 1427463.8 1427463.8 -0.0032296877 -0.010686038 -0.0044014113 -12.42554 1427463.8 1427463.8 1427463.8 -0.0032296877 -0.010686038 -0.0044014113 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47092 ave 47092 max 47092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47092 Ave neighs/atom = 2354.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7427029e-06 -1.7422684e-06 -1.7422684e-06) to (5.7608967 5.7594605 5.7594605) with tilt (-1.0758451e-14 5.2979476e-15 4.8997955e-15) triclinic box = (-1.7427029e-06 -1.7427029e-06 -1.7422684e-06) to (5.7608967 5.7608967 5.7594605) with tilt (-1.0758451e-14 5.2979476e-15 4.8997955e-15) triclinic box = (-1.7427029e-06 -1.7427029e-06 -1.7427029e-06) to (5.7608967 5.7608967 5.7608967) with tilt (-1.0758451e-14 5.2979476e-15 4.8997955e-15) triclinic box = (-1.7427029e-06 -1.7427029e-06 -1.7427029e-06) to (5.7608967 5.7608967 5.7608967) with tilt (-1.0761134e-14 5.2979476e-15 4.8997955e-15) triclinic box = (-1.7427029e-06 -1.7427029e-06 -1.7427029e-06) to (5.7608967 5.7608967 5.7608967) with tilt (-1.0761134e-14 5.2992688e-15 4.8997955e-15) triclinic box = (-1.7427029e-06 -1.7427029e-06 -1.7427029e-06) to (5.7608967 5.7608967 5.7608967) with tilt (-1.0761134e-14 5.2992688e-15 4.9010174e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307602 estimated absolute RMS force accuracy = 1.6680636e-05 estimated relative force accuracy = 1.1584061e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0018693622 -12.423468 1424759.2 1424759.2 1424759.2 -0.012688947 -0.014859894 -0.025168804 -12.423468 1424759.2 1424759.2 1424759.2 -0.012688947 -0.014859894 -0.025168804 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46900 ave 46900 max 46900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46900 Ave neighs/atom = 2345 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7431373e-06 -1.7427029e-06 -1.7427029e-06) to (5.762333 5.7608967 5.7608967) with tilt (-1.0761134e-14 5.2992688e-15 4.9010174e-15) triclinic box = (-1.7431373e-06 -1.7431373e-06 -1.7427029e-06) to (5.762333 5.762333 5.7608967) with tilt (-1.0761134e-14 5.2992688e-15 4.9010174e-15) triclinic box = (-1.7431373e-06 -1.7431373e-06 -1.7431373e-06) to (5.762333 5.762333 5.762333) with tilt (-1.0761134e-14 5.2992688e-15 4.9010174e-15) triclinic box = (-1.7431373e-06 -1.7431373e-06 -1.7431373e-06) to (5.762333 5.762333 5.762333) with tilt (-1.0763817e-14 5.2992688e-15 4.9010174e-15) triclinic box = (-1.7431373e-06 -1.7431373e-06 -1.7431373e-06) to (5.762333 5.762333 5.762333) with tilt (-1.0763817e-14 5.30059e-15 4.9010174e-15) triclinic box = (-1.7431373e-06 -1.7431373e-06 -1.7431373e-06) to (5.762333 5.762333 5.762333) with tilt (-1.0763817e-14 5.30059e-15 4.9022393e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307347 estimated absolute RMS force accuracy = 1.6679047e-05 estimated relative force accuracy = 1.1582957e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0018839522 -12.421368 1422062.4 1422062.4 1422062.4 0.038302564 0.0022667055 -0.0020927739 -12.421368 1422062.4 1422062.4 1422062.4 0.038302564 0.0022667055 -0.0020927739 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46900 ave 46900 max 46900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46900 Ave neighs/atom = 2345 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7435718e-06 -1.7431373e-06 -1.7431373e-06) to (5.7637693 5.762333 5.762333) with tilt (-1.0763817e-14 5.30059e-15 4.9022393e-15) triclinic box = (-1.7435718e-06 -1.7435718e-06 -1.7431373e-06) to (5.7637693 5.7637693 5.762333) with tilt (-1.0763817e-14 5.30059e-15 4.9022393e-15) triclinic box = (-1.7435718e-06 -1.7435718e-06 -1.7435718e-06) to (5.7637693 5.7637693 5.7637693) with tilt (-1.0763817e-14 5.30059e-15 4.9022393e-15) triclinic box = (-1.7435718e-06 -1.7435718e-06 -1.7435718e-06) to (5.7637693 5.7637693 5.7637693) with tilt (-1.07665e-14 5.30059e-15 4.9022393e-15) triclinic box = (-1.7435718e-06 -1.7435718e-06 -1.7435718e-06) to (5.7637693 5.7637693 5.7637693) with tilt (-1.07665e-14 5.3019112e-15 4.9022393e-15) triclinic box = (-1.7435718e-06 -1.7435718e-06 -1.7435718e-06) to (5.7637693 5.7637693 5.7637693) with tilt (-1.07665e-14 5.3019112e-15 4.9034612e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307092 estimated absolute RMS force accuracy = 1.667746e-05 estimated relative force accuracy = 1.1581855e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0018950126 -12.419258 1419371.9 1419371.9 1419371.9 0.057438391 0.028030922 0.026176796 -12.419258 1419371.9 1419371.9 1419371.9 0.057438391 0.028030922 0.026176796 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46900 ave 46900 max 46900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46900 Ave neighs/atom = 2345 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7440063e-06 -1.7435718e-06 -1.7435718e-06) to (5.7652056 5.7637693 5.7637693) with tilt (-1.07665e-14 5.3019112e-15 4.9034612e-15) triclinic box = (-1.7440063e-06 -1.7440063e-06 -1.7435718e-06) to (5.7652056 5.7652056 5.7637693) with tilt (-1.07665e-14 5.3019112e-15 4.9034612e-15) triclinic box = (-1.7440063e-06 -1.7440063e-06 -1.7440063e-06) to (5.7652056 5.7652056 5.7652056) with tilt (-1.07665e-14 5.3019112e-15 4.9034612e-15) triclinic box = (-1.7440063e-06 -1.7440063e-06 -1.7440063e-06) to (5.7652056 5.7652056 5.7652056) with tilt (-1.0769183e-14 5.3019112e-15 4.9034612e-15) triclinic box = (-1.7440063e-06 -1.7440063e-06 -1.7440063e-06) to (5.7652056 5.7652056 5.7652056) with tilt (-1.0769183e-14 5.3032323e-15 4.9034612e-15) triclinic box = (-1.7440063e-06 -1.7440063e-06 -1.7440063e-06) to (5.7652056 5.7652056 5.7652056) with tilt (-1.0769183e-14 5.3032323e-15 4.9046831e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306837 estimated absolute RMS force accuracy = 1.6675874e-05 estimated relative force accuracy = 1.1580754e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0019061836 -12.417189 1416682.7 1416682.7 1416682.7 -0.033855666 -0.012969477 -0.040169765 -12.417189 1416682.7 1416682.7 1416682.7 -0.033855666 -0.012969477 -0.040169765 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46900 ave 46900 max 46900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46900 Ave neighs/atom = 2345 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7444408e-06 -1.7440063e-06 -1.7440063e-06) to (5.7666418 5.7652056 5.7652056) with tilt (-1.0769183e-14 5.3032323e-15 4.9046831e-15) triclinic box = (-1.7444408e-06 -1.7444408e-06 -1.7440063e-06) to (5.7666418 5.7666418 5.7652056) with tilt (-1.0769183e-14 5.3032323e-15 4.9046831e-15) triclinic box = (-1.7444408e-06 -1.7444408e-06 -1.7444408e-06) to (5.7666418 5.7666418 5.7666418) with tilt (-1.0769183e-14 5.3032323e-15 4.9046831e-15) triclinic box = (-1.7444408e-06 -1.7444408e-06 -1.7444408e-06) to (5.7666418 5.7666418 5.7666418) with tilt (-1.0771865e-14 5.3032323e-15 4.9046831e-15) triclinic box = (-1.7444408e-06 -1.7444408e-06 -1.7444408e-06) to (5.7666418 5.7666418 5.7666418) with tilt (-1.0771865e-14 5.3045535e-15 4.9046831e-15) triclinic box = (-1.7444408e-06 -1.7444408e-06 -1.7444408e-06) to (5.7666418 5.7666418 5.7666418) with tilt (-1.0771865e-14 5.3045535e-15 4.905905e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306581 estimated absolute RMS force accuracy = 1.667429e-05 estimated relative force accuracy = 1.1579653e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0019226659 -12.415105 1414000.6 1414000.6 1414000.6 -0.027432128 -0.011157572 -0.021054431 -12.415105 1414000.6 1414000.6 1414000.6 -0.027432128 -0.011157572 -0.021054431 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7448753e-06 -1.7444408e-06 -1.7444408e-06) to (5.7680781 5.7666418 5.7666418) with tilt (-1.0771865e-14 5.3045535e-15 4.905905e-15) triclinic box = (-1.7448753e-06 -1.7448753e-06 -1.7444408e-06) to (5.7680781 5.7680781 5.7666418) with tilt (-1.0771865e-14 5.3045535e-15 4.905905e-15) triclinic box = (-1.7448753e-06 -1.7448753e-06 -1.7448753e-06) to (5.7680781 5.7680781 5.7680781) with tilt (-1.0771865e-14 5.3045535e-15 4.905905e-15) triclinic box = (-1.7448753e-06 -1.7448753e-06 -1.7448753e-06) to (5.7680781 5.7680781 5.7680781) with tilt (-1.0774548e-14 5.3045535e-15 4.905905e-15) triclinic box = (-1.7448753e-06 -1.7448753e-06 -1.7448753e-06) to (5.7680781 5.7680781 5.7680781) with tilt (-1.0774548e-14 5.3058747e-15 4.905905e-15) triclinic box = (-1.7448753e-06 -1.7448753e-06 -1.7448753e-06) to (5.7680781 5.7680781 5.7680781) with tilt (-1.0774548e-14 5.3058747e-15 4.9071269e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306326 estimated absolute RMS force accuracy = 1.6672707e-05 estimated relative force accuracy = 1.1578554e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0019337094 -12.412983 1411327.2 1411327.2 1411327.2 -0.022591935 0.017221031 0.020221622 -12.412983 1411327.2 1411327.2 1411327.2 -0.022591935 0.017221031 0.020221622 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7453097e-06 -1.7448753e-06 -1.7448753e-06) to (5.7695144 5.7680781 5.7680781) with tilt (-1.0774548e-14 5.3058747e-15 4.9071269e-15) triclinic box = (-1.7453097e-06 -1.7453097e-06 -1.7448753e-06) to (5.7695144 5.7695144 5.7680781) with tilt (-1.0774548e-14 5.3058747e-15 4.9071269e-15) triclinic box = (-1.7453097e-06 -1.7453097e-06 -1.7453097e-06) to (5.7695144 5.7695144 5.7695144) with tilt (-1.0774548e-14 5.3058747e-15 4.9071269e-15) triclinic box = (-1.7453097e-06 -1.7453097e-06 -1.7453097e-06) to (5.7695144 5.7695144 5.7695144) with tilt (-1.0777231e-14 5.3058747e-15 4.9071269e-15) triclinic box = (-1.7453097e-06 -1.7453097e-06 -1.7453097e-06) to (5.7695144 5.7695144 5.7695144) with tilt (-1.0777231e-14 5.3071959e-15 4.9071269e-15) triclinic box = (-1.7453097e-06 -1.7453097e-06 -1.7453097e-06) to (5.7695144 5.7695144 5.7695144) with tilt (-1.0777231e-14 5.3071959e-15 4.9083488e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306071 estimated absolute RMS force accuracy = 1.6671125e-05 estimated relative force accuracy = 1.1577456e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0019459467 -12.410902 1408655.5 1408655.5 1408655.5 -0.017333598 0.0041766964 0.0010121696 -12.410902 1408655.5 1408655.5 1408655.5 -0.017333598 0.0041766964 0.0010121696 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7457442e-06 -1.7453097e-06 -1.7453097e-06) to (5.7709507 5.7695144 5.7695144) with tilt (-1.0777231e-14 5.3071959e-15 4.9083488e-15) triclinic box = (-1.7457442e-06 -1.7457442e-06 -1.7453097e-06) to (5.7709507 5.7709507 5.7695144) with tilt (-1.0777231e-14 5.3071959e-15 4.9083488e-15) triclinic box = (-1.7457442e-06 -1.7457442e-06 -1.7457442e-06) to (5.7709507 5.7709507 5.7709507) with tilt (-1.0777231e-14 5.3071959e-15 4.9083488e-15) triclinic box = (-1.7457442e-06 -1.7457442e-06 -1.7457442e-06) to (5.7709507 5.7709507 5.7709507) with tilt (-1.0779914e-14 5.3071959e-15 4.9083488e-15) triclinic box = (-1.7457442e-06 -1.7457442e-06 -1.7457442e-06) to (5.7709507 5.7709507 5.7709507) with tilt (-1.0779914e-14 5.3085171e-15 4.9083488e-15) triclinic box = (-1.7457442e-06 -1.7457442e-06 -1.7457442e-06) to (5.7709507 5.7709507 5.7709507) with tilt (-1.0779914e-14 5.3085171e-15 4.9095707e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305816 estimated absolute RMS force accuracy = 1.6669545e-05 estimated relative force accuracy = 1.1576358e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0019594074 -12.408818 1405989.6 1405989.6 1405989.6 -0.012257473 0.009325965 -0.011057298 -12.408818 1405989.6 1405989.6 1405989.6 -0.012257473 0.009325965 -0.011057298 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7461787e-06 -1.7457442e-06 -1.7457442e-06) to (5.7723869 5.7709507 5.7709507) with tilt (-1.0779914e-14 5.3085171e-15 4.9095707e-15) triclinic box = (-1.7461787e-06 -1.7461787e-06 -1.7457442e-06) to (5.7723869 5.7723869 5.7709507) with tilt (-1.0779914e-14 5.3085171e-15 4.9095707e-15) triclinic box = (-1.7461787e-06 -1.7461787e-06 -1.7461787e-06) to (5.7723869 5.7723869 5.7723869) with tilt (-1.0779914e-14 5.3085171e-15 4.9095707e-15) triclinic box = (-1.7461787e-06 -1.7461787e-06 -1.7461787e-06) to (5.7723869 5.7723869 5.7723869) with tilt (-1.0782597e-14 5.3085171e-15 4.9095707e-15) triclinic box = (-1.7461787e-06 -1.7461787e-06 -1.7461787e-06) to (5.7723869 5.7723869 5.7723869) with tilt (-1.0782597e-14 5.3098383e-15 4.9095707e-15) triclinic box = (-1.7461787e-06 -1.7461787e-06 -1.7461787e-06) to (5.7723869 5.7723869 5.7723869) with tilt (-1.0782597e-14 5.3098383e-15 4.9107926e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305562 estimated absolute RMS force accuracy = 1.6667966e-05 estimated relative force accuracy = 1.1575262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0019724557 -12.406715 1403330.9 1403331 1403330.9 0.048136574 0.027221223 0.034367967 -12.406715 1403330.9 1403331 1403330.9 0.048136574 0.027221223 0.034367967 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7466132e-06 -1.7461787e-06 -1.7461787e-06) to (5.7738232 5.7723869 5.7723869) with tilt (-1.0782597e-14 5.3098383e-15 4.9107926e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7461787e-06) to (5.7738232 5.7738232 5.7723869) with tilt (-1.0782597e-14 5.3098383e-15 4.9107926e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.0782597e-14 5.3098383e-15 4.9107926e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3098383e-15 4.9107926e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9107926e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305307 estimated absolute RMS force accuracy = 1.6666389e-05 estimated relative force accuracy = 1.1574167e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 634 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0.0019853129 -12.404618 1400675.1 1400675.1 1400675.1 0.010887451 0.0031348496 -0.020873711 -12.404618 1400675.1 1400675.1 1400675.1 0.010887451 0.0031348496 -0.020873711 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1400675.100404214114 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305307 estimated absolute RMS force accuracy = 1.6666389e-05 estimated relative force accuracy = 1.1574167e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 634 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 634 0 -12.404618 1400675.1 1400675.1 1400675.1 0.010887292 0.0031348501 -0.020873711 -12.404618 1400675.1 1400675.1 1400675.1 0.010887292 0.0031348501 -0.020873711 635 0 -12.404618 1400675.1 1400675.1 1400675.1 0.010887293 0.0031348502 -0.020873711 -12.404618 1400675.1 1400675.1 1400675.1 0.010887293 0.0031348502 -0.020873711 Loop time of 0.0317483 on 1 procs for 1 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4046184567645 -12.4046184567645 -12.4046184567645 Force two-norm initial, final = 291.4597 291.4597 Force max component initial, final = 168.27434 168.27434 Final line search alpha, max atom move = 2.2669513e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02783 | 0.02783 | 0.02783 | 0.0 | 87.66 Bond | 6.033e-06 | 6.033e-06 | 6.033e-06 | 0.0 | 0.02 Kspace | 9.4085e-05 | 9.4085e-05 | 9.4085e-05 | 0.0 | 0.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016292 | 0.0016292 | 0.0016292 | 0.0 | 5.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.588e-06 | 3.588e-06 | 3.588e-06 | 0.0 | 0.01 Other | | 0.002185 | | | 6.88 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305307 estimated absolute RMS force accuracy = 1.6666389e-05 estimated relative force accuracy = 1.1574167e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 635 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 635 0.0019853129 -12.404618 1400675.1 1400675.1 1400675.1 0.010887379 0.0031347791 -0.020873782 -12.404618 1400675.1 1400675.1 1400675.1 0.010887379 0.0031347791 -0.020873782 638 0.0017998826 -12.404618 1400675.2 1400675.2 1400675.2 0.027228438 0.013808884 0.034925276 -12.404618 1400675.2 1400675.2 1400675.2 0.027228438 0.013808884 0.034925276 Loop time of 0.00731833 on 1 procs for 3 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.4046184567638 -12.4046180353802 -12.4046179558311 Force two-norm initial, final = 0.010639924 0.009431812 Force max component initial, final = 0.0019853129 0.0017998826 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0068228 | 0.0068228 | 0.0068228 | 0.0 | 93.23 Bond | 1.272e-06 | 1.272e-06 | 1.272e-06 | 0.0 | 0.02 Kspace | 2.4216e-05 | 2.4216e-05 | 2.4216e-05 | 0.0 | 0.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004156 | 0.0004156 | 0.0004156 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.444e-05 | | | 0.74 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 34 =========================== Changing box ... triclinic box = (-1.7378801e-06 -1.7466132e-06 -1.7466132e-06) to (5.7449541 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7378801e-06 -1.7378801e-06 -1.7466132e-06) to (5.7449541 5.7449541 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7378801e-06 -1.7378801e-06 -1.7378801e-06) to (5.7449541 5.7449541 5.7449541) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7378801e-06 -1.7378801e-06 -1.7378801e-06) to (5.7449541 5.7449541 5.7449541) with tilt (-1.0731354e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7378801e-06 -1.7378801e-06 -1.7378801e-06) to (5.7449541 5.7449541 5.7449541) with tilt (-1.0731354e-14 5.2846036e-15 4.9120145e-15) triclinic box = (-1.7378801e-06 -1.7378801e-06 -1.7378801e-06) to (5.7449541 5.7449541 5.7449541) with tilt (-1.0731354e-14 5.2846036e-15 4.8874544e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831044 estimated absolute RMS force accuracy = 1.6698367e-05 estimated relative force accuracy = 1.1596374e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0015440457 -12.446619 1455075.4 1455075.4 1455075.4 -0.00099145145 0.0043277629 0.034983655 -12.446619 1455075.4 1455075.4 1455075.4 -0.00099145145 0.0043277629 0.034983655 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14100 ave 14100 max 14100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7383168e-06 -1.7378801e-06 -1.7378801e-06) to (5.7463975 5.7449541 5.7449541) with tilt (-1.0731354e-14 5.2846036e-15 4.8874544e-15) triclinic box = (-1.7383168e-06 -1.7383168e-06 -1.7378801e-06) to (5.7463975 5.7463975 5.7449541) with tilt (-1.0731354e-14 5.2846036e-15 4.8874544e-15) triclinic box = (-1.7383168e-06 -1.7383168e-06 -1.7383168e-06) to (5.7463975 5.7463975 5.7463975) with tilt (-1.0731354e-14 5.2846036e-15 4.8874544e-15) triclinic box = (-1.7383168e-06 -1.7383168e-06 -1.7383168e-06) to (5.7463975 5.7463975 5.7463975) with tilt (-1.073405e-14 5.2846036e-15 4.8874544e-15) triclinic box = (-1.7383168e-06 -1.7383168e-06 -1.7383168e-06) to (5.7463975 5.7463975 5.7463975) with tilt (-1.073405e-14 5.2859314e-15 4.8874544e-15) triclinic box = (-1.7383168e-06 -1.7383168e-06 -1.7383168e-06) to (5.7463975 5.7463975 5.7463975) with tilt (-1.073405e-14 5.2859314e-15 4.8886824e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310183 estimated absolute RMS force accuracy = 1.6696754e-05 estimated relative force accuracy = 1.1595254e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0015566771 -12.444509 1452306.8 1452306.8 1452306.8 -0.009432969 -0.024735488 -0.011670675 -12.444509 1452306.8 1452306.8 1452306.8 -0.009432969 -0.024735488 -0.011670675 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47428 ave 47428 max 47428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47428 Ave neighs/atom = 2371.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7387534e-06 -1.7383168e-06 -1.7383168e-06) to (5.747841 5.7463975 5.7463975) with tilt (-1.073405e-14 5.2859314e-15 4.8886824e-15) triclinic box = (-1.7387534e-06 -1.7387534e-06 -1.7383168e-06) to (5.747841 5.747841 5.7463975) with tilt (-1.073405e-14 5.2859314e-15 4.8886824e-15) triclinic box = (-1.7387534e-06 -1.7387534e-06 -1.7387534e-06) to (5.747841 5.747841 5.747841) with tilt (-1.073405e-14 5.2859314e-15 4.8886824e-15) triclinic box = (-1.7387534e-06 -1.7387534e-06 -1.7387534e-06) to (5.747841 5.747841 5.747841) with tilt (-1.0736746e-14 5.2859314e-15 4.8886824e-15) triclinic box = (-1.7387534e-06 -1.7387534e-06 -1.7387534e-06) to (5.747841 5.747841 5.747841) with tilt (-1.0736746e-14 5.2872592e-15 4.8886824e-15) triclinic box = (-1.7387534e-06 -1.7387534e-06 -1.7387534e-06) to (5.747841 5.747841 5.747841) with tilt (-1.0736746e-14 5.2872592e-15 4.8899104e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309926 estimated absolute RMS force accuracy = 1.6695143e-05 estimated relative force accuracy = 1.1594135e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0015671466 -12.442418 1449537.2 1449537.2 1449537.2 0.022521343 0.00084018787 -0.00014626544 -12.442418 1449537.2 1449537.2 1449537.2 0.022521343 0.00084018787 -0.00014626544 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47332 ave 47332 max 47332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47332 Ave neighs/atom = 2366.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7391901e-06 -1.7387534e-06 -1.7387534e-06) to (5.7492845 5.747841 5.747841) with tilt (-1.0736746e-14 5.2872592e-15 4.8899104e-15) triclinic box = (-1.7391901e-06 -1.7391901e-06 -1.7387534e-06) to (5.7492845 5.7492845 5.747841) with tilt (-1.0736746e-14 5.2872592e-15 4.8899104e-15) triclinic box = (-1.7391901e-06 -1.7391901e-06 -1.7391901e-06) to (5.7492845 5.7492845 5.7492845) with tilt (-1.0736746e-14 5.2872592e-15 4.8899104e-15) triclinic box = (-1.7391901e-06 -1.7391901e-06 -1.7391901e-06) to (5.7492845 5.7492845 5.7492845) with tilt (-1.0739443e-14 5.2872592e-15 4.8899104e-15) triclinic box = (-1.7391901e-06 -1.7391901e-06 -1.7391901e-06) to (5.7492845 5.7492845 5.7492845) with tilt (-1.0739443e-14 5.288587e-15 4.8899104e-15) triclinic box = (-1.7391901e-06 -1.7391901e-06 -1.7391901e-06) to (5.7492845 5.7492845 5.7492845) with tilt (-1.0739443e-14 5.288587e-15 4.8911384e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309669 estimated absolute RMS force accuracy = 1.6693533e-05 estimated relative force accuracy = 1.1593017e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0015809179 -12.440328 1446774.4 1446774.4 1446774.4 -0.053612179 -0.0097812183 -0.0077432555 -12.440328 1446774.4 1446774.4 1446774.4 -0.053612179 -0.0097812183 -0.0077432555 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 2357 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7396267e-06 -1.7391901e-06 -1.7391901e-06) to (5.7507279 5.7492845 5.7492845) with tilt (-1.0739443e-14 5.288587e-15 4.8911384e-15) triclinic box = (-1.7396267e-06 -1.7396267e-06 -1.7391901e-06) to (5.7507279 5.7507279 5.7492845) with tilt (-1.0739443e-14 5.288587e-15 4.8911384e-15) triclinic box = (-1.7396267e-06 -1.7396267e-06 -1.7396267e-06) to (5.7507279 5.7507279 5.7507279) with tilt (-1.0739443e-14 5.288587e-15 4.8911384e-15) triclinic box = (-1.7396267e-06 -1.7396267e-06 -1.7396267e-06) to (5.7507279 5.7507279 5.7507279) with tilt (-1.0742139e-14 5.288587e-15 4.8911384e-15) triclinic box = (-1.7396267e-06 -1.7396267e-06 -1.7396267e-06) to (5.7507279 5.7507279 5.7507279) with tilt (-1.0742139e-14 5.2899148e-15 4.8911384e-15) triclinic box = (-1.7396267e-06 -1.7396267e-06 -1.7396267e-06) to (5.7507279 5.7507279 5.7507279) with tilt (-1.0742139e-14 5.2899148e-15 4.8923664e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309412 estimated absolute RMS force accuracy = 1.6691925e-05 estimated relative force accuracy = 1.15919e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0015941839 -12.438238 1444018.2 1444018.2 1444018.2 0.0037695423 0.016593928 0.0028187785 -12.438238 1444018.2 1444018.2 1444018.2 0.0037695423 0.016593928 0.0028187785 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 2357 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7400634e-06 -1.7396267e-06 -1.7396267e-06) to (5.7521714 5.7507279 5.7507279) with tilt (-1.0742139e-14 5.2899148e-15 4.8923664e-15) triclinic box = (-1.7400634e-06 -1.7400634e-06 -1.7396267e-06) to (5.7521714 5.7521714 5.7507279) with tilt (-1.0742139e-14 5.2899148e-15 4.8923664e-15) triclinic box = (-1.7400634e-06 -1.7400634e-06 -1.7400634e-06) to (5.7521714 5.7521714 5.7521714) with tilt (-1.0742139e-14 5.2899148e-15 4.8923664e-15) triclinic box = (-1.7400634e-06 -1.7400634e-06 -1.7400634e-06) to (5.7521714 5.7521714 5.7521714) with tilt (-1.0744835e-14 5.2899148e-15 4.8923664e-15) triclinic box = (-1.7400634e-06 -1.7400634e-06 -1.7400634e-06) to (5.7521714 5.7521714 5.7521714) with tilt (-1.0744835e-14 5.2912426e-15 4.8923664e-15) triclinic box = (-1.7400634e-06 -1.7400634e-06 -1.7400634e-06) to (5.7521714 5.7521714 5.7521714) with tilt (-1.0744835e-14 5.2912426e-15 4.8935944e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309155 estimated absolute RMS force accuracy = 1.6690318e-05 estimated relative force accuracy = 1.1590784e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0016080503 -12.436131 1441269 1441268.9 1441269 -0.0036258291 0.0090047412 0.020266433 -12.436131 1441269 1441268.9 1441269 -0.0036258291 0.0090047412 0.020266433 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 2357 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7405e-06 -1.7400634e-06 -1.7400634e-06) to (5.7536148 5.7521714 5.7521714) with tilt (-1.0744835e-14 5.2912426e-15 4.8935944e-15) triclinic box = (-1.7405e-06 -1.7405e-06 -1.7400634e-06) to (5.7536148 5.7536148 5.7521714) with tilt (-1.0744835e-14 5.2912426e-15 4.8935944e-15) triclinic box = (-1.7405e-06 -1.7405e-06 -1.7405e-06) to (5.7536148 5.7536148 5.7536148) with tilt (-1.0744835e-14 5.2912426e-15 4.8935944e-15) triclinic box = (-1.7405e-06 -1.7405e-06 -1.7405e-06) to (5.7536148 5.7536148 5.7536148) with tilt (-1.0747531e-14 5.2912426e-15 4.8935944e-15) triclinic box = (-1.7405e-06 -1.7405e-06 -1.7405e-06) to (5.7536148 5.7536148 5.7536148) with tilt (-1.0747531e-14 5.2925704e-15 4.8935944e-15) triclinic box = (-1.7405e-06 -1.7405e-06 -1.7405e-06) to (5.7536148 5.7536148 5.7536148) with tilt (-1.0747531e-14 5.2925704e-15 4.8948224e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308898 estimated absolute RMS force accuracy = 1.6688713e-05 estimated relative force accuracy = 1.158967e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0016194268 -12.434035 1438523.1 1438523.1 1438523.1 0.03277673 0.0098746481 0.030121645 -12.434035 1438523.1 1438523.1 1438523.1 0.03277673 0.0098746481 0.030121645 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47140 ave 47140 max 47140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47140 Ave neighs/atom = 2357 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7409367e-06 -1.7405e-06 -1.7405e-06) to (5.7550583 5.7536148 5.7536148) with tilt (-1.0747531e-14 5.2925704e-15 4.8948224e-15) triclinic box = (-1.7409367e-06 -1.7409367e-06 -1.7405e-06) to (5.7550583 5.7550583 5.7536148) with tilt (-1.0747531e-14 5.2925704e-15 4.8948224e-15) triclinic box = (-1.7409367e-06 -1.7409367e-06 -1.7409367e-06) to (5.7550583 5.7550583 5.7550583) with tilt (-1.0747531e-14 5.2925704e-15 4.8948224e-15) triclinic box = (-1.7409367e-06 -1.7409367e-06 -1.7409367e-06) to (5.7550583 5.7550583 5.7550583) with tilt (-1.0750228e-14 5.2925704e-15 4.8948224e-15) triclinic box = (-1.7409367e-06 -1.7409367e-06 -1.7409367e-06) to (5.7550583 5.7550583 5.7550583) with tilt (-1.0750228e-14 5.2938982e-15 4.8948224e-15) triclinic box = (-1.7409367e-06 -1.7409367e-06 -1.7409367e-06) to (5.7550583 5.7550583 5.7550583) with tilt (-1.0750228e-14 5.2938982e-15 4.8960504e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308641 estimated absolute RMS force accuracy = 1.6687109e-05 estimated relative force accuracy = 1.1588556e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.001632219 -12.43195 1435782.9 1435783 1435782.9 -0.0042115476 -0.015507109 -0.011529208 -12.43195 1435782.9 1435783 1435782.9 -0.0042115476 -0.015507109 -0.011529208 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47116 ave 47116 max 47116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47116 Ave neighs/atom = 2355.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7413733e-06 -1.7409367e-06 -1.7409367e-06) to (5.7565017 5.7550583 5.7550583) with tilt (-1.0750228e-14 5.2938982e-15 4.8960504e-15) triclinic box = (-1.7413733e-06 -1.7413733e-06 -1.7409367e-06) to (5.7565017 5.7565017 5.7550583) with tilt (-1.0750228e-14 5.2938982e-15 4.8960504e-15) triclinic box = (-1.7413733e-06 -1.7413733e-06 -1.7413733e-06) to (5.7565017 5.7565017 5.7565017) with tilt (-1.0750228e-14 5.2938982e-15 4.8960504e-15) triclinic box = (-1.7413733e-06 -1.7413733e-06 -1.7413733e-06) to (5.7565017 5.7565017 5.7565017) with tilt (-1.0752924e-14 5.2938982e-15 4.8960504e-15) triclinic box = (-1.7413733e-06 -1.7413733e-06 -1.7413733e-06) to (5.7565017 5.7565017 5.7565017) with tilt (-1.0752924e-14 5.295226e-15 4.8960504e-15) triclinic box = (-1.7413733e-06 -1.7413733e-06 -1.7413733e-06) to (5.7565017 5.7565017 5.7565017) with tilt (-1.0752924e-14 5.295226e-15 4.8972784e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308384 estimated absolute RMS force accuracy = 1.6685506e-05 estimated relative force accuracy = 1.1587443e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0016462351 -12.42985 1433049.9 1433049.9 1433049.9 0.0069996184 0.038616389 0.017629963 -12.42985 1433049.9 1433049.9 1433049.9 0.0069996184 0.038616389 0.017629963 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47092 ave 47092 max 47092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47092 Ave neighs/atom = 2354.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.74181e-06 -1.7413733e-06 -1.7413733e-06) to (5.7579452 5.7565017 5.7565017) with tilt (-1.0752924e-14 5.295226e-15 4.8972784e-15) triclinic box = (-1.74181e-06 -1.74181e-06 -1.7413733e-06) to (5.7579452 5.7579452 5.7565017) with tilt (-1.0752924e-14 5.295226e-15 4.8972784e-15) triclinic box = (-1.74181e-06 -1.74181e-06 -1.74181e-06) to (5.7579452 5.7579452 5.7579452) with tilt (-1.0752924e-14 5.295226e-15 4.8972784e-15) triclinic box = (-1.74181e-06 -1.74181e-06 -1.74181e-06) to (5.7579452 5.7579452 5.7579452) with tilt (-1.075562e-14 5.295226e-15 4.8972784e-15) triclinic box = (-1.74181e-06 -1.74181e-06 -1.74181e-06) to (5.7579452 5.7579452 5.7579452) with tilt (-1.075562e-14 5.2965538e-15 4.8972784e-15) triclinic box = (-1.74181e-06 -1.74181e-06 -1.74181e-06) to (5.7579452 5.7579452 5.7579452) with tilt (-1.075562e-14 5.2965538e-15 4.8985064e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308127 estimated absolute RMS force accuracy = 1.6683905e-05 estimated relative force accuracy = 1.1586331e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0016592464 -12.427741 1430322.3 1430322.3 1430322.4 0.029803702 0.041872749 0.032037681 -12.427741 1430322.3 1430322.3 1430322.4 0.029803702 0.041872749 0.032037681 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47092 ave 47092 max 47092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47092 Ave neighs/atom = 2354.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7422466e-06 -1.74181e-06 -1.74181e-06) to (5.7593886 5.7579452 5.7579452) with tilt (-1.075562e-14 5.2965538e-15 4.8985064e-15) triclinic box = (-1.7422466e-06 -1.7422467e-06 -1.74181e-06) to (5.7593886 5.7593886 5.7579452) with tilt (-1.075562e-14 5.2965538e-15 4.8985064e-15) triclinic box = (-1.7422466e-06 -1.7422467e-06 -1.7422466e-06) to (5.7593886 5.7593886 5.7593886) with tilt (-1.075562e-14 5.2965538e-15 4.8985064e-15) triclinic box = (-1.7422466e-06 -1.7422467e-06 -1.7422466e-06) to (5.7593886 5.7593886 5.7593886) with tilt (-1.0758317e-14 5.2965538e-15 4.8985064e-15) triclinic box = (-1.7422466e-06 -1.7422467e-06 -1.7422466e-06) to (5.7593886 5.7593886 5.7593886) with tilt (-1.0758317e-14 5.2978815e-15 4.8985064e-15) triclinic box = (-1.7422466e-06 -1.7422467e-06 -1.7422466e-06) to (5.7593886 5.7593886 5.7593886) with tilt (-1.0758317e-14 5.2978815e-15 4.8997344e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830787 estimated absolute RMS force accuracy = 1.6682306e-05 estimated relative force accuracy = 1.158522e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0016702359 -12.425644 1427599 1427599 1427599 0.031552642 0.02516153 0.047386538 -12.425644 1427599 1427599 1427599 0.031552642 0.02516153 0.047386538 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47092 ave 47092 max 47092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47092 Ave neighs/atom = 2354.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7426833e-06 -1.7422467e-06 -1.7422466e-06) to (5.7608321 5.7593886 5.7593886) with tilt (-1.0758317e-14 5.2978815e-15 4.8997344e-15) triclinic box = (-1.7426833e-06 -1.7426833e-06 -1.7422466e-06) to (5.7608321 5.7608321 5.7593886) with tilt (-1.0758317e-14 5.2978815e-15 4.8997344e-15) triclinic box = (-1.7426833e-06 -1.7426833e-06 -1.7426833e-06) to (5.7608321 5.7608321 5.7608321) with tilt (-1.0758317e-14 5.2978815e-15 4.8997344e-15) triclinic box = (-1.7426833e-06 -1.7426833e-06 -1.7426833e-06) to (5.7608321 5.7608321 5.7608321) with tilt (-1.0761013e-14 5.2978815e-15 4.8997344e-15) triclinic box = (-1.7426833e-06 -1.7426833e-06 -1.7426833e-06) to (5.7608321 5.7608321 5.7608321) with tilt (-1.0761013e-14 5.2992093e-15 4.8997344e-15) triclinic box = (-1.7426833e-06 -1.7426833e-06 -1.7426833e-06) to (5.7608321 5.7608321 5.7608321) with tilt (-1.0761013e-14 5.2992093e-15 4.9009624e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307614 estimated absolute RMS force accuracy = 1.6680707e-05 estimated relative force accuracy = 1.158411e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0016836045 -12.423562 1424880.7 1424880.7 1424880.7 -0.028051687 -0.019616245 -0.02093449 -12.423562 1424880.7 1424880.7 1424880.7 -0.028051687 -0.019616245 -0.02093449 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46900 ave 46900 max 46900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46900 Ave neighs/atom = 2345 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.74312e-06 -1.7426833e-06 -1.7426833e-06) to (5.7622756 5.7608321 5.7608321) with tilt (-1.0761013e-14 5.2992093e-15 4.9009624e-15) triclinic box = (-1.74312e-06 -1.74312e-06 -1.7426833e-06) to (5.7622756 5.7622756 5.7608321) with tilt (-1.0761013e-14 5.2992093e-15 4.9009624e-15) triclinic box = (-1.74312e-06 -1.74312e-06 -1.74312e-06) to (5.7622756 5.7622756 5.7622756) with tilt (-1.0761013e-14 5.2992093e-15 4.9009624e-15) triclinic box = (-1.74312e-06 -1.74312e-06 -1.74312e-06) to (5.7622756 5.7622756 5.7622756) with tilt (-1.0763709e-14 5.2992093e-15 4.9009624e-15) triclinic box = (-1.74312e-06 -1.74312e-06 -1.74312e-06) to (5.7622756 5.7622756 5.7622756) with tilt (-1.0763709e-14 5.3005371e-15 4.9009624e-15) triclinic box = (-1.74312e-06 -1.74312e-06 -1.74312e-06) to (5.7622756 5.7622756 5.7622756) with tilt (-1.0763709e-14 5.3005371e-15 4.9021904e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307357 estimated absolute RMS force accuracy = 1.6679111e-05 estimated relative force accuracy = 1.1583001e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0016985085 -12.421451 1422170.3 1422170.3 1422170.4 -0.013290138 0.0012028057 -0.027575783 -12.421451 1422170.3 1422170.3 1422170.4 -0.013290138 0.0012028057 -0.027575783 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46900 ave 46900 max 46900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46900 Ave neighs/atom = 2345 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7435566e-06 -1.74312e-06 -1.74312e-06) to (5.763719 5.7622756 5.7622756) with tilt (-1.0763709e-14 5.3005371e-15 4.9021904e-15) triclinic box = (-1.7435566e-06 -1.7435566e-06 -1.74312e-06) to (5.763719 5.763719 5.7622756) with tilt (-1.0763709e-14 5.3005371e-15 4.9021904e-15) triclinic box = (-1.7435566e-06 -1.7435566e-06 -1.7435566e-06) to (5.763719 5.763719 5.763719) with tilt (-1.0763709e-14 5.3005371e-15 4.9021904e-15) triclinic box = (-1.7435566e-06 -1.7435566e-06 -1.7435566e-06) to (5.763719 5.763719 5.763719) with tilt (-1.0766406e-14 5.3005371e-15 4.9021904e-15) triclinic box = (-1.7435566e-06 -1.7435566e-06 -1.7435566e-06) to (5.763719 5.763719 5.763719) with tilt (-1.0766406e-14 5.3018649e-15 4.9021904e-15) triclinic box = (-1.7435566e-06 -1.7435566e-06 -1.7435566e-06) to (5.763719 5.763719 5.763719) with tilt (-1.0766406e-14 5.3018649e-15 4.9034185e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307101 estimated absolute RMS force accuracy = 1.6677516e-05 estimated relative force accuracy = 1.1581894e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0017093846 -12.419331 1419466.1 1419466.1 1419466.1 0.029929935 0.041622501 0.034982826 -12.419331 1419466.1 1419466.1 1419466.1 0.029929935 0.041622501 0.034982826 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46900 ave 46900 max 46900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46900 Ave neighs/atom = 2345 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7439933e-06 -1.7435566e-06 -1.7435566e-06) to (5.7651625 5.763719 5.763719) with tilt (-1.0766406e-14 5.3018649e-15 4.9034185e-15) triclinic box = (-1.7439933e-06 -1.7439933e-06 -1.7435566e-06) to (5.7651625 5.7651625 5.763719) with tilt (-1.0766406e-14 5.3018649e-15 4.9034185e-15) triclinic box = (-1.7439933e-06 -1.7439933e-06 -1.7439933e-06) to (5.7651625 5.7651625 5.7651625) with tilt (-1.0766406e-14 5.3018649e-15 4.9034185e-15) triclinic box = (-1.7439933e-06 -1.7439933e-06 -1.7439933e-06) to (5.7651625 5.7651625 5.7651625) with tilt (-1.0769102e-14 5.3018649e-15 4.9034185e-15) triclinic box = (-1.7439933e-06 -1.7439933e-06 -1.7439933e-06) to (5.7651625 5.7651625 5.7651625) with tilt (-1.0769102e-14 5.3031927e-15 4.9034185e-15) triclinic box = (-1.7439933e-06 -1.7439933e-06 -1.7439933e-06) to (5.7651625 5.7651625 5.7651625) with tilt (-1.0769102e-14 5.3031927e-15 4.9046465e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306844 estimated absolute RMS force accuracy = 1.6675922e-05 estimated relative force accuracy = 1.1580787e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0017209579 -12.41725 1416763.4 1416763.3 1416763.4 0.016769732 0.029647575 0.00031972517 -12.41725 1416763.4 1416763.3 1416763.4 0.016769732 0.029647575 0.00031972517 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46900 ave 46900 max 46900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46900 Ave neighs/atom = 2345 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7444299e-06 -1.7439933e-06 -1.7439933e-06) to (5.7666059 5.7651625 5.7651625) with tilt (-1.0769102e-14 5.3031927e-15 4.9046465e-15) triclinic box = (-1.7444299e-06 -1.7444299e-06 -1.7439933e-06) to (5.7666059 5.7666059 5.7651625) with tilt (-1.0769102e-14 5.3031927e-15 4.9046465e-15) triclinic box = (-1.7444299e-06 -1.7444299e-06 -1.7444299e-06) to (5.7666059 5.7666059 5.7666059) with tilt (-1.0769102e-14 5.3031927e-15 4.9046465e-15) triclinic box = (-1.7444299e-06 -1.7444299e-06 -1.7444299e-06) to (5.7666059 5.7666059 5.7666059) with tilt (-1.0771798e-14 5.3031927e-15 4.9046465e-15) triclinic box = (-1.7444299e-06 -1.7444299e-06 -1.7444299e-06) to (5.7666059 5.7666059 5.7666059) with tilt (-1.0771798e-14 5.3045205e-15 4.9046465e-15) triclinic box = (-1.7444299e-06 -1.7444299e-06 -1.7444299e-06) to (5.7666059 5.7666059 5.7666059) with tilt (-1.0771798e-14 5.3045205e-15 4.9058745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306588 estimated absolute RMS force accuracy = 1.6674329e-05 estimated relative force accuracy = 1.1579681e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.001737481 -12.41516 1414067.2 1414067.2 1414067.2 0.014673786 -0.015271706 0.010011364 -12.41516 1414067.2 1414067.2 1414067.2 0.014673786 -0.015271706 0.010011364 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7448666e-06 -1.7444299e-06 -1.7444299e-06) to (5.7680494 5.7666059 5.7666059) with tilt (-1.0771798e-14 5.3045205e-15 4.9058745e-15) triclinic box = (-1.7448666e-06 -1.7448666e-06 -1.7444299e-06) to (5.7680494 5.7680494 5.7666059) with tilt (-1.0771798e-14 5.3045205e-15 4.9058745e-15) triclinic box = (-1.7448666e-06 -1.7448666e-06 -1.7448666e-06) to (5.7680494 5.7680494 5.7680494) with tilt (-1.0771798e-14 5.3045205e-15 4.9058745e-15) triclinic box = (-1.7448666e-06 -1.7448666e-06 -1.7448666e-06) to (5.7680494 5.7680494 5.7680494) with tilt (-1.0774495e-14 5.3045205e-15 4.9058745e-15) triclinic box = (-1.7448666e-06 -1.7448666e-06 -1.7448666e-06) to (5.7680494 5.7680494 5.7680494) with tilt (-1.0774495e-14 5.3058483e-15 4.9058745e-15) triclinic box = (-1.7448666e-06 -1.7448666e-06 -1.7448666e-06) to (5.7680494 5.7680494 5.7680494) with tilt (-1.0774495e-14 5.3058483e-15 4.9071025e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306332 estimated absolute RMS force accuracy = 1.6672738e-05 estimated relative force accuracy = 1.1578576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0017485115 -12.413025 1411380.7 1411380.7 1411380.7 -0.046986084 -0.011310486 -0.039016725 -12.413025 1411380.7 1411380.7 1411380.7 -0.046986084 -0.011310486 -0.039016725 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7453032e-06 -1.7448666e-06 -1.7448666e-06) to (5.7694928 5.7680494 5.7680494) with tilt (-1.0774495e-14 5.3058483e-15 4.9071025e-15) triclinic box = (-1.7453032e-06 -1.7453032e-06 -1.7448666e-06) to (5.7694928 5.7694928 5.7680494) with tilt (-1.0774495e-14 5.3058483e-15 4.9071025e-15) triclinic box = (-1.7453032e-06 -1.7453032e-06 -1.7453032e-06) to (5.7694928 5.7694928 5.7694928) with tilt (-1.0774495e-14 5.3058483e-15 4.9071025e-15) triclinic box = (-1.7453032e-06 -1.7453032e-06 -1.7453032e-06) to (5.7694928 5.7694928 5.7694928) with tilt (-1.0777191e-14 5.3058483e-15 4.9071025e-15) triclinic box = (-1.7453032e-06 -1.7453032e-06 -1.7453032e-06) to (5.7694928 5.7694928 5.7694928) with tilt (-1.0777191e-14 5.3071761e-15 4.9071025e-15) triclinic box = (-1.7453032e-06 -1.7453032e-06 -1.7453032e-06) to (5.7694928 5.7694928 5.7694928) with tilt (-1.0777191e-14 5.3071761e-15 4.9083305e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306075 estimated absolute RMS force accuracy = 1.6671149e-05 estimated relative force accuracy = 1.1577472e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0017608004 -12.410934 1408695.3 1408695.4 1408695.4 0.035891905 -0.0038194348 0.024065707 -12.410934 1408695.3 1408695.4 1408695.4 0.035891905 -0.0038194348 0.024065707 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7457399e-06 -1.7453032e-06 -1.7453032e-06) to (5.7709363 5.7694928 5.7694928) with tilt (-1.0777191e-14 5.3071761e-15 4.9083305e-15) triclinic box = (-1.7457399e-06 -1.7457399e-06 -1.7453032e-06) to (5.7709363 5.7709363 5.7694928) with tilt (-1.0777191e-14 5.3071761e-15 4.9083305e-15) triclinic box = (-1.7457399e-06 -1.7457399e-06 -1.7457399e-06) to (5.7709363 5.7709363 5.7709363) with tilt (-1.0777191e-14 5.3071761e-15 4.9083305e-15) triclinic box = (-1.7457399e-06 -1.7457399e-06 -1.7457399e-06) to (5.7709363 5.7709363 5.7709363) with tilt (-1.0779887e-14 5.3071761e-15 4.9083305e-15) triclinic box = (-1.7457399e-06 -1.7457399e-06 -1.7457399e-06) to (5.7709363 5.7709363 5.7709363) with tilt (-1.0779887e-14 5.3085039e-15 4.9083305e-15) triclinic box = (-1.7457399e-06 -1.7457399e-06 -1.7457399e-06) to (5.7709363 5.7709363 5.7709363) with tilt (-1.0779887e-14 5.3085039e-15 4.9095585e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305819 estimated absolute RMS force accuracy = 1.6669561e-05 estimated relative force accuracy = 1.1576369e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0017742956 -12.40884 1406016.1 1406016.1 1406016 0.023044562 0.020559725 0.015223707 -12.40884 1406016.1 1406016.1 1406016 0.023044562 0.020559725 0.015223707 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7461765e-06 -1.7457399e-06 -1.7457399e-06) to (5.7723797 5.7709363 5.7709363) with tilt (-1.0779887e-14 5.3085039e-15 4.9095585e-15) triclinic box = (-1.7461765e-06 -1.7461765e-06 -1.7457399e-06) to (5.7723797 5.7723797 5.7709363) with tilt (-1.0779887e-14 5.3085039e-15 4.9095585e-15) triclinic box = (-1.7461765e-06 -1.7461765e-06 -1.7461765e-06) to (5.7723797 5.7723797 5.7723797) with tilt (-1.0779887e-14 5.3085039e-15 4.9095585e-15) triclinic box = (-1.7461765e-06 -1.7461765e-06 -1.7461765e-06) to (5.7723797 5.7723797 5.7723797) with tilt (-1.0782584e-14 5.3085039e-15 4.9095585e-15) triclinic box = (-1.7461765e-06 -1.7461765e-06 -1.7461765e-06) to (5.7723797 5.7723797 5.7723797) with tilt (-1.0782584e-14 5.3098316e-15 4.9095585e-15) triclinic box = (-1.7461765e-06 -1.7461765e-06 -1.7461765e-06) to (5.7723797 5.7723797 5.7723797) with tilt (-1.0782584e-14 5.3098316e-15 4.9107865e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305563 estimated absolute RMS force accuracy = 1.6667974e-05 estimated relative force accuracy = 1.1575268e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0017869681 -12.406726 1403344.1 1403344.1 1403344.1 0.069985964 0.054311046 0.063826915 -12.406726 1403344.1 1403344.1 1403344.1 0.069985964 0.054311046 0.063826915 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7466132e-06 -1.7461765e-06 -1.7461765e-06) to (5.7738232 5.7723797 5.7723797) with tilt (-1.0782584e-14 5.3098316e-15 4.9107865e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7461765e-06) to (5.7738232 5.7738232 5.7723797) with tilt (-1.0782584e-14 5.3098316e-15 4.9107865e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.0782584e-14 5.3098316e-15 4.9107865e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3098316e-15 4.9107865e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9107865e-15) triclinic box = (-1.7466132e-06 -1.7466132e-06 -1.7466132e-06) to (5.7738232 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305307 estimated absolute RMS force accuracy = 1.6666389e-05 estimated relative force accuracy = 1.1574167e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0017998826 -12.404618 1400675.2 1400675.2 1400675.2 0.027228359 0.013808964 0.034925514 -12.404618 1400675.2 1400675.2 1400675.2 0.027228359 0.013808964 0.034925514 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7470498e-06 -1.7466132e-06 -1.7466132e-06) to (5.7752667 5.7738232 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7470498e-06 -1.7470498e-06 -1.7466132e-06) to (5.7752667 5.7752667 5.7738232) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7470498e-06 -1.7470498e-06 -1.7470498e-06) to (5.7752667 5.7752667 5.7752667) with tilt (-1.078528e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7470498e-06 -1.7470498e-06 -1.7470498e-06) to (5.7752667 5.7752667 5.7752667) with tilt (-1.0787976e-14 5.3111594e-15 4.9120145e-15) triclinic box = (-1.7470498e-06 -1.7470498e-06 -1.7470498e-06) to (5.7752667 5.7752667 5.7752667) with tilt (-1.0787976e-14 5.3124872e-15 4.9120145e-15) triclinic box = (-1.7470498e-06 -1.7470498e-06 -1.7470498e-06) to (5.7752667 5.7752667 5.7752667) with tilt (-1.0787976e-14 5.3124872e-15 4.9132425e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305051 estimated absolute RMS force accuracy = 1.6664805e-05 estimated relative force accuracy = 1.1573067e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.001810996 -12.40251 1398013.2 1398013.2 1398013.2 -0.0055048361 -0.023067043 -0.0047945325 -12.40251 1398013.2 1398013.2 1398013.2 -0.0055048361 -0.023067043 -0.0047945325 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7474865e-06 -1.7470498e-06 -1.7470498e-06) to (5.7767101 5.7752667 5.7752667) with tilt (-1.0787976e-14 5.3124872e-15 4.9132425e-15) triclinic box = (-1.7474865e-06 -1.7474865e-06 -1.7470498e-06) to (5.7767101 5.7767101 5.7752667) with tilt (-1.0787976e-14 5.3124872e-15 4.9132425e-15) triclinic box = (-1.7474865e-06 -1.7474865e-06 -1.7474865e-06) to (5.7767101 5.7767101 5.7767101) with tilt (-1.0787976e-14 5.3124872e-15 4.9132425e-15) triclinic box = (-1.7474865e-06 -1.7474865e-06 -1.7474865e-06) to (5.7767101 5.7767101 5.7767101) with tilt (-1.0790673e-14 5.3124872e-15 4.9132425e-15) triclinic box = (-1.7474865e-06 -1.7474865e-06 -1.7474865e-06) to (5.7767101 5.7767101 5.7767101) with tilt (-1.0790673e-14 5.313815e-15 4.9132425e-15) triclinic box = (-1.7474865e-06 -1.7474865e-06 -1.7474865e-06) to (5.7767101 5.7767101 5.7767101) with tilt (-1.0790673e-14 5.313815e-15 4.9144705e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304795 estimated absolute RMS force accuracy = 1.6663223e-05 estimated relative force accuracy = 1.1571968e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0018252327 -12.400413 1395355.6 1395355.6 1395355.7 0.014110165 -0.055175646 0.0015768488 -12.400413 1395355.6 1395355.6 1395355.7 0.014110165 -0.055175646 0.0015768488 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7479231e-06 -1.7474865e-06 -1.7474865e-06) to (5.7781536 5.7767101 5.7767101) with tilt (-1.0790673e-14 5.313815e-15 4.9144705e-15) triclinic box = (-1.7479231e-06 -1.7479231e-06 -1.7474865e-06) to (5.7781536 5.7781536 5.7767101) with tilt (-1.0790673e-14 5.313815e-15 4.9144705e-15) triclinic box = (-1.7479231e-06 -1.7479231e-06 -1.7479231e-06) to (5.7781536 5.7781536 5.7781536) with tilt (-1.0790673e-14 5.313815e-15 4.9144705e-15) triclinic box = (-1.7479231e-06 -1.7479231e-06 -1.7479231e-06) to (5.7781536 5.7781536 5.7781536) with tilt (-1.0793369e-14 5.313815e-15 4.9144705e-15) triclinic box = (-1.7479231e-06 -1.7479231e-06 -1.7479231e-06) to (5.7781536 5.7781536 5.7781536) with tilt (-1.0793369e-14 5.3151428e-15 4.9144705e-15) triclinic box = (-1.7479231e-06 -1.7479231e-06 -1.7479231e-06) to (5.7781536 5.7781536 5.7781536) with tilt (-1.0793369e-14 5.3151428e-15 4.9156985e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304539 estimated absolute RMS force accuracy = 1.6661642e-05 estimated relative force accuracy = 1.157087e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0018387118 -12.398296 1392707.4 1392707.4 1392707.4 0.006061866 0.029599117 0.0082883476 -12.398296 1392707.4 1392707.4 1392707.4 0.006061866 0.029599117 0.0082883476 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46804 ave 46804 max 46804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46804 Ave neighs/atom = 2340.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7483598e-06 -1.7479231e-06 -1.7479231e-06) to (5.779597 5.7781536 5.7781536) with tilt (-1.0793369e-14 5.3151428e-15 4.9156985e-15) triclinic box = (-1.7483598e-06 -1.7483598e-06 -1.7479231e-06) to (5.779597 5.779597 5.7781536) with tilt (-1.0793369e-14 5.3151428e-15 4.9156985e-15) triclinic box = (-1.7483598e-06 -1.7483598e-06 -1.7483598e-06) to (5.779597 5.779597 5.779597) with tilt (-1.0793369e-14 5.3151428e-15 4.9156985e-15) triclinic box = (-1.7483598e-06 -1.7483598e-06 -1.7483598e-06) to (5.779597 5.779597 5.779597) with tilt (-1.0796065e-14 5.3151428e-15 4.9156985e-15) triclinic box = (-1.7483598e-06 -1.7483598e-06 -1.7483598e-06) to (5.779597 5.779597 5.779597) with tilt (-1.0796065e-14 5.3164706e-15 4.9156985e-15) triclinic box = (-1.7483598e-06 -1.7483598e-06 -1.7483598e-06) to (5.779597 5.779597 5.779597) with tilt (-1.0796065e-14 5.3164706e-15 4.9169265e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304283 estimated absolute RMS force accuracy = 1.6660063e-05 estimated relative force accuracy = 1.1569773e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0018503298 -12.396179 1390062.5 1390062.4 1390062.4 0.0030641219 0.017072807 0.021603101 -12.396179 1390062.5 1390062.4 1390062.4 0.0030641219 0.017072807 0.021603101 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46804 ave 46804 max 46804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46804 Ave neighs/atom = 2340.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7487964e-06 -1.7483598e-06 -1.7483598e-06) to (5.7810405 5.779597 5.779597) with tilt (-1.0796065e-14 5.3164706e-15 4.9169265e-15) triclinic box = (-1.7487964e-06 -1.7487964e-06 -1.7483598e-06) to (5.7810405 5.7810405 5.779597) with tilt (-1.0796065e-14 5.3164706e-15 4.9169265e-15) triclinic box = (-1.7487964e-06 -1.7487964e-06 -1.7487964e-06) to (5.7810405 5.7810405 5.7810405) with tilt (-1.0796065e-14 5.3164706e-15 4.9169265e-15) triclinic box = (-1.7487964e-06 -1.7487964e-06 -1.7487964e-06) to (5.7810405 5.7810405 5.7810405) with tilt (-1.0798762e-14 5.3164706e-15 4.9169265e-15) triclinic box = (-1.7487964e-06 -1.7487964e-06 -1.7487964e-06) to (5.7810405 5.7810405 5.7810405) with tilt (-1.0798762e-14 5.3177984e-15 4.9169265e-15) triclinic box = (-1.7487964e-06 -1.7487964e-06 -1.7487964e-06) to (5.7810405 5.7810405 5.7810405) with tilt (-1.0798762e-14 5.3177984e-15 4.9181545e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304027 estimated absolute RMS force accuracy = 1.6658485e-05 estimated relative force accuracy = 1.1568677e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0018634768 -12.39408 1387420.5 1387420.5 1387420.6 0.02844191 0.014831219 0.018103117 -12.39408 1387420.5 1387420.5 1387420.6 0.02844191 0.014831219 0.018103117 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46708 ave 46708 max 46708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46708 Ave neighs/atom = 2335.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7492331e-06 -1.7487964e-06 -1.7487964e-06) to (5.7824839 5.7810405 5.7810405) with tilt (-1.0798762e-14 5.3177984e-15 4.9181545e-15) triclinic box = (-1.7492331e-06 -1.7492331e-06 -1.7487964e-06) to (5.7824839 5.7824839 5.7810405) with tilt (-1.0798762e-14 5.3177984e-15 4.9181545e-15) triclinic box = (-1.7492331e-06 -1.7492331e-06 -1.7492331e-06) to (5.7824839 5.7824839 5.7824839) with tilt (-1.0798762e-14 5.3177984e-15 4.9181545e-15) triclinic box = (-1.7492331e-06 -1.7492331e-06 -1.7492331e-06) to (5.7824839 5.7824839 5.7824839) with tilt (-1.0801458e-14 5.3177984e-15 4.9181545e-15) triclinic box = (-1.7492331e-06 -1.7492331e-06 -1.7492331e-06) to (5.7824839 5.7824839 5.7824839) with tilt (-1.0801458e-14 5.3191262e-15 4.9181545e-15) triclinic box = (-1.7492331e-06 -1.7492331e-06 -1.7492331e-06) to (5.7824839 5.7824839 5.7824839) with tilt (-1.0801458e-14 5.3191262e-15 4.9193825e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303771 estimated absolute RMS force accuracy = 1.6656908e-05 estimated relative force accuracy = 1.1567583e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0018767617 -12.391982 1384784.5 1384784.5 1384784.5 0.032928492 0.015543785 0.028798324 -12.391982 1384784.5 1384784.5 1384784.5 0.032928492 0.015543785 0.028798324 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46708 ave 46708 max 46708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46708 Ave neighs/atom = 2335.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7496698e-06 -1.7492331e-06 -1.7492331e-06) to (5.7839274 5.7824839 5.7824839) with tilt (-1.0801458e-14 5.3191262e-15 4.9193825e-15) triclinic box = (-1.7496698e-06 -1.7496698e-06 -1.7492331e-06) to (5.7839274 5.7839274 5.7824839) with tilt (-1.0801458e-14 5.3191262e-15 4.9193825e-15) triclinic box = (-1.7496698e-06 -1.7496698e-06 -1.7496698e-06) to (5.7839274 5.7839274 5.7839274) with tilt (-1.0801458e-14 5.3191262e-15 4.9193825e-15) triclinic box = (-1.7496698e-06 -1.7496698e-06 -1.7496698e-06) to (5.7839274 5.7839274 5.7839274) with tilt (-1.0804154e-14 5.3191262e-15 4.9193825e-15) triclinic box = (-1.7496698e-06 -1.7496698e-06 -1.7496698e-06) to (5.7839274 5.7839274 5.7839274) with tilt (-1.0804154e-14 5.320454e-15 4.9193825e-15) triclinic box = (-1.7496698e-06 -1.7496698e-06 -1.7496698e-06) to (5.7839274 5.7839274 5.7839274) with tilt (-1.0804154e-14 5.320454e-15 4.9206105e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303516 estimated absolute RMS force accuracy = 1.6655333e-05 estimated relative force accuracy = 1.1566489e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0018901163 -12.389852 1382155.1 1382155.1 1382155.1 0.041172384 0.014017711 0.023249351 -12.389852 1382155.1 1382155.1 1382155.1 0.041172384 0.014017711 0.023249351 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46708 ave 46708 max 46708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46708 Ave neighs/atom = 2335.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7501064e-06 -1.7496698e-06 -1.7496698e-06) to (5.7853709 5.7839274 5.7839274) with tilt (-1.0804154e-14 5.320454e-15 4.9206105e-15) triclinic box = (-1.7501064e-06 -1.7501064e-06 -1.7496698e-06) to (5.7853709 5.7853709 5.7839274) with tilt (-1.0804154e-14 5.320454e-15 4.9206105e-15) triclinic box = (-1.7501064e-06 -1.7501064e-06 -1.7501064e-06) to (5.7853709 5.7853709 5.7853709) with tilt (-1.0804154e-14 5.320454e-15 4.9206105e-15) triclinic box = (-1.7501064e-06 -1.7501064e-06 -1.7501064e-06) to (5.7853709 5.7853709 5.7853709) with tilt (-1.0806851e-14 5.320454e-15 4.9206105e-15) triclinic box = (-1.7501064e-06 -1.7501064e-06 -1.7501064e-06) to (5.7853709 5.7853709 5.7853709) with tilt (-1.0806851e-14 5.3217818e-15 4.9206105e-15) triclinic box = (-1.7501064e-06 -1.7501064e-06 -1.7501064e-06) to (5.7853709 5.7853709 5.7853709) with tilt (-1.0806851e-14 5.3217818e-15 4.9218385e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830326 estimated absolute RMS force accuracy = 1.6653759e-05 estimated relative force accuracy = 1.1565396e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0019016469 -12.387737 1379532.1 1379532 1379532 0.039106911 0.010206521 0.03899364 -12.387737 1379532.1 1379532 1379532 0.039106911 0.010206521 0.03899364 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46708 ave 46708 max 46708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46708 Ave neighs/atom = 2335.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7505431e-06 -1.7501064e-06 -1.7501064e-06) to (5.7868143 5.7853709 5.7853709) with tilt (-1.0806851e-14 5.3217818e-15 4.9218385e-15) triclinic box = (-1.7505431e-06 -1.7505431e-06 -1.7501064e-06) to (5.7868143 5.7868143 5.7853709) with tilt (-1.0806851e-14 5.3217818e-15 4.9218385e-15) triclinic box = (-1.7505431e-06 -1.7505431e-06 -1.7505431e-06) to (5.7868143 5.7868143 5.7868143) with tilt (-1.0806851e-14 5.3217818e-15 4.9218385e-15) triclinic box = (-1.7505431e-06 -1.7505431e-06 -1.7505431e-06) to (5.7868143 5.7868143 5.7868143) with tilt (-1.0809547e-14 5.3217818e-15 4.9218385e-15) triclinic box = (-1.7505431e-06 -1.7505431e-06 -1.7505431e-06) to (5.7868143 5.7868143 5.7868143) with tilt (-1.0809547e-14 5.3231095e-15 4.9218385e-15) triclinic box = (-1.7505431e-06 -1.7505431e-06 -1.7505431e-06) to (5.7868143 5.7868143 5.7868143) with tilt (-1.0809547e-14 5.3231095e-15 4.9230665e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303005 estimated absolute RMS force accuracy = 1.6652187e-05 estimated relative force accuracy = 1.1564304e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0019150696 -12.385644 1376911.2 1376911.2 1376911.2 0.023121078 0.0080856603 0.0079770864 -12.385644 1376911.2 1376911.2 1376911.2 0.023121078 0.0080856603 0.0079770864 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46612 ave 46612 max 46612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46612 Ave neighs/atom = 2330.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7509797e-06 -1.7505431e-06 -1.7505431e-06) to (5.7882578 5.7868143 5.7868143) with tilt (-1.0809547e-14 5.3231095e-15 4.9230665e-15) triclinic box = (-1.7509797e-06 -1.7509797e-06 -1.7505431e-06) to (5.7882578 5.7882578 5.7868143) with tilt (-1.0809547e-14 5.3231095e-15 4.9230665e-15) triclinic box = (-1.7509797e-06 -1.7509797e-06 -1.7509797e-06) to (5.7882578 5.7882578 5.7882578) with tilt (-1.0809547e-14 5.3231095e-15 4.9230665e-15) triclinic box = (-1.7509797e-06 -1.7509797e-06 -1.7509797e-06) to (5.7882578 5.7882578 5.7882578) with tilt (-1.0812243e-14 5.3231095e-15 4.9230665e-15) triclinic box = (-1.7509797e-06 -1.7509797e-06 -1.7509797e-06) to (5.7882578 5.7882578 5.7882578) with tilt (-1.0812243e-14 5.3244373e-15 4.9230665e-15) triclinic box = (-1.7509797e-06 -1.7509797e-06 -1.7509797e-06) to (5.7882578 5.7882578 5.7882578) with tilt (-1.0812243e-14 5.3244373e-15 4.9242945e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302749 estimated absolute RMS force accuracy = 1.6650616e-05 estimated relative force accuracy = 1.1563213e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.001927623 -12.383524 1374298.1 1374298.1 1374298.1 0.030042905 -0.011197471 0.013295242 -12.383524 1374298.1 1374298.1 1374298.1 0.030042905 -0.011197471 0.013295242 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46612 ave 46612 max 46612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46612 Ave neighs/atom = 2330.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7514164e-06 -1.7509797e-06 -1.7509797e-06) to (5.7897012 5.7882578 5.7882578) with tilt (-1.0812243e-14 5.3244373e-15 4.9242945e-15) triclinic box = (-1.7514164e-06 -1.7514164e-06 -1.7509797e-06) to (5.7897012 5.7897012 5.7882578) with tilt (-1.0812243e-14 5.3244373e-15 4.9242945e-15) triclinic box = (-1.7514164e-06 -1.7514164e-06 -1.7514164e-06) to (5.7897012 5.7897012 5.7897012) with tilt (-1.0812243e-14 5.3244373e-15 4.9242945e-15) triclinic box = (-1.7514164e-06 -1.7514164e-06 -1.7514164e-06) to (5.7897012 5.7897012 5.7897012) with tilt (-1.0814939e-14 5.3244373e-15 4.9242945e-15) triclinic box = (-1.7514164e-06 -1.7514164e-06 -1.7514164e-06) to (5.7897012 5.7897012 5.7897012) with tilt (-1.0814939e-14 5.3257651e-15 4.9242945e-15) triclinic box = (-1.7514164e-06 -1.7514164e-06 -1.7514164e-06) to (5.7897012 5.7897012 5.7897012) with tilt (-1.0814939e-14 5.3257651e-15 4.9255225e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302494 estimated absolute RMS force accuracy = 1.6649047e-05 estimated relative force accuracy = 1.1562123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0019410489 -12.381406 1371692.2 1371692.2 1371692.2 -0.0013668978 -0.016879361 0.012646849 -12.381406 1371692.2 1371692.2 1371692.2 -0.0013668978 -0.016879361 0.012646849 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.751853e-06 -1.7514164e-06 -1.7514164e-06) to (5.7911447 5.7897012 5.7897012) with tilt (-1.0814939e-14 5.3257651e-15 4.9255225e-15) triclinic box = (-1.751853e-06 -1.751853e-06 -1.7514164e-06) to (5.7911447 5.7911447 5.7897012) with tilt (-1.0814939e-14 5.3257651e-15 4.9255225e-15) triclinic box = (-1.751853e-06 -1.751853e-06 -1.751853e-06) to (5.7911447 5.7911447 5.7911447) with tilt (-1.0814939e-14 5.3257651e-15 4.9255225e-15) triclinic box = (-1.751853e-06 -1.751853e-06 -1.751853e-06) to (5.7911447 5.7911447 5.7911447) with tilt (-1.0817636e-14 5.3257651e-15 4.9255225e-15) triclinic box = (-1.751853e-06 -1.751853e-06 -1.751853e-06) to (5.7911447 5.7911447 5.7911447) with tilt (-1.0817636e-14 5.3270929e-15 4.9255225e-15) triclinic box = (-1.751853e-06 -1.751853e-06 -1.751853e-06) to (5.7911447 5.7911447 5.7911447) with tilt (-1.0817636e-14 5.3270929e-15 4.9267505e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302238 estimated absolute RMS force accuracy = 1.6647479e-05 estimated relative force accuracy = 1.1561034e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0019531086 -12.379295 1369089.2 1369089.1 1369089.2 -0.0059274483 -0.016964949 -0.0032663301 -12.379295 1369089.2 1369089.1 1369089.2 -0.0059274483 -0.016964949 -0.0032663301 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7522897e-06 -1.751853e-06 -1.751853e-06) to (5.7925881 5.7911447 5.7911447) with tilt (-1.0817636e-14 5.3270929e-15 4.9267505e-15) triclinic box = (-1.7522897e-06 -1.7522897e-06 -1.751853e-06) to (5.7925881 5.7925881 5.7911447) with tilt (-1.0817636e-14 5.3270929e-15 4.9267505e-15) triclinic box = (-1.7522897e-06 -1.7522897e-06 -1.7522897e-06) to (5.7925881 5.7925881 5.7925881) with tilt (-1.0817636e-14 5.3270929e-15 4.9267505e-15) triclinic box = (-1.7522897e-06 -1.7522897e-06 -1.7522897e-06) to (5.7925881 5.7925881 5.7925881) with tilt (-1.0820332e-14 5.3270929e-15 4.9267505e-15) triclinic box = (-1.7522897e-06 -1.7522897e-06 -1.7522897e-06) to (5.7925881 5.7925881 5.7925881) with tilt (-1.0820332e-14 5.3284207e-15 4.9267505e-15) triclinic box = (-1.7522897e-06 -1.7522897e-06 -1.7522897e-06) to (5.7925881 5.7925881 5.7925881) with tilt (-1.0820332e-14 5.3284207e-15 4.9279785e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301983 estimated absolute RMS force accuracy = 1.6645912e-05 estimated relative force accuracy = 1.1559946e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0019645718 -12.377187 1366490.7 1366490.7 1366490.7 -0.025452202 -0.015113902 0.0059469084 -12.377187 1366490.7 1366490.7 1366490.7 -0.025452202 -0.015113902 0.0059469084 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7527263e-06 -1.7522897e-06 -1.7522897e-06) to (5.7940316 5.7925881 5.7925881) with tilt (-1.0820332e-14 5.3284207e-15 4.9279785e-15) triclinic box = (-1.7527263e-06 -1.7527263e-06 -1.7522897e-06) to (5.7940316 5.7940316 5.7925881) with tilt (-1.0820332e-14 5.3284207e-15 4.9279785e-15) triclinic box = (-1.7527263e-06 -1.7527263e-06 -1.7527263e-06) to (5.7940316 5.7940316 5.7940316) with tilt (-1.0820332e-14 5.3284207e-15 4.9279785e-15) triclinic box = (-1.7527263e-06 -1.7527263e-06 -1.7527263e-06) to (5.7940316 5.7940316 5.7940316) with tilt (-1.0823028e-14 5.3284207e-15 4.9279785e-15) triclinic box = (-1.7527263e-06 -1.7527263e-06 -1.7527263e-06) to (5.7940316 5.7940316 5.7940316) with tilt (-1.0823028e-14 5.3297485e-15 4.9279785e-15) triclinic box = (-1.7527263e-06 -1.7527263e-06 -1.7527263e-06) to (5.7940316 5.7940316 5.7940316) with tilt (-1.0823028e-14 5.3297485e-15 4.9292065e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301728 estimated absolute RMS force accuracy = 1.6644347e-05 estimated relative force accuracy = 1.1558859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0019788442 -12.375072 1363899.3 1363899.3 1363899.3 0.045575923 0.016960982 0.026471181 -12.375072 1363899.3 1363899.3 1363899.3 0.045575923 0.016960982 0.026471181 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.753163e-06 -1.7527263e-06 -1.7527263e-06) to (5.795475 5.7940316 5.7940316) with tilt (-1.0823028e-14 5.3297485e-15 4.9292065e-15) triclinic box = (-1.753163e-06 -1.753163e-06 -1.7527263e-06) to (5.795475 5.795475 5.7940316) with tilt (-1.0823028e-14 5.3297485e-15 4.9292065e-15) triclinic box = (-1.753163e-06 -1.753163e-06 -1.753163e-06) to (5.795475 5.795475 5.795475) with tilt (-1.0823028e-14 5.3297485e-15 4.9292065e-15) triclinic box = (-1.753163e-06 -1.753163e-06 -1.753163e-06) to (5.795475 5.795475 5.795475) with tilt (-1.0825725e-14 5.3297485e-15 4.9292065e-15) triclinic box = (-1.753163e-06 -1.753163e-06 -1.753163e-06) to (5.795475 5.795475 5.795475) with tilt (-1.0825725e-14 5.3310763e-15 4.9292065e-15) triclinic box = (-1.753163e-06 -1.753163e-06 -1.753163e-06) to (5.795475 5.795475 5.795475) with tilt (-1.0825725e-14 5.3310763e-15 4.9304345e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301472 estimated absolute RMS force accuracy = 1.6642783e-05 estimated relative force accuracy = 1.1557773e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0019919082 -12.372945 1361314.2 1361314.2 1361314.1 -0.00056283307 0.011941983 -0.0031737858 -12.372945 1361314.2 1361314.2 1361314.1 -0.00056283307 0.011941983 -0.0031737858 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7535996e-06 -1.753163e-06 -1.753163e-06) to (5.7969185 5.795475 5.795475) with tilt (-1.0825725e-14 5.3310763e-15 4.9304345e-15) triclinic box = (-1.7535996e-06 -1.7535996e-06 -1.753163e-06) to (5.7969185 5.7969185 5.795475) with tilt (-1.0825725e-14 5.3310763e-15 4.9304345e-15) triclinic box = (-1.7535996e-06 -1.7535996e-06 -1.7535996e-06) to (5.7969185 5.7969185 5.7969185) with tilt (-1.0825725e-14 5.3310763e-15 4.9304345e-15) triclinic box = (-1.7535996e-06 -1.7535996e-06 -1.7535996e-06) to (5.7969185 5.7969185 5.7969185) with tilt (-1.0828421e-14 5.3310763e-15 4.9304345e-15) triclinic box = (-1.7535996e-06 -1.7535996e-06 -1.7535996e-06) to (5.7969185 5.7969185 5.7969185) with tilt (-1.0828421e-14 5.3324041e-15 4.9304345e-15) triclinic box = (-1.7535996e-06 -1.7535996e-06 -1.7535996e-06) to (5.7969185 5.7969185 5.7969185) with tilt (-1.0828421e-14 5.3324041e-15 4.9316625e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301217 estimated absolute RMS force accuracy = 1.664122e-05 estimated relative force accuracy = 1.1556688e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0020050252 -12.370832 1358730 1358730 1358730.1 0.0098195153 0.032014239 0.02827022 -12.370832 1358730 1358730 1358730.1 0.0098195153 0.032014239 0.02827022 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7540363e-06 -1.7535996e-06 -1.7535996e-06) to (5.798362 5.7969185 5.7969185) with tilt (-1.0828421e-14 5.3324041e-15 4.9316625e-15) triclinic box = (-1.7540363e-06 -1.7540363e-06 -1.7535996e-06) to (5.798362 5.798362 5.7969185) with tilt (-1.0828421e-14 5.3324041e-15 4.9316625e-15) triclinic box = (-1.7540363e-06 -1.7540363e-06 -1.7540363e-06) to (5.798362 5.798362 5.798362) with tilt (-1.0828421e-14 5.3324041e-15 4.9316625e-15) triclinic box = (-1.7540363e-06 -1.7540363e-06 -1.7540363e-06) to (5.798362 5.798362 5.798362) with tilt (-1.0831117e-14 5.3324041e-15 4.9316625e-15) triclinic box = (-1.7540363e-06 -1.7540363e-06 -1.7540363e-06) to (5.798362 5.798362 5.798362) with tilt (-1.0831117e-14 5.3337319e-15 4.9316625e-15) triclinic box = (-1.7540363e-06 -1.7540363e-06 -1.7540363e-06) to (5.798362 5.798362 5.798362) with tilt (-1.0831117e-14 5.3337319e-15 4.9328905e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300962 estimated absolute RMS force accuracy = 1.6639659e-05 estimated relative force accuracy = 1.1555604e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0020159347 -12.368732 1356152.2 1356152.2 1356152.2 -0.035656526 -0.023099883 -0.040773438 -12.368732 1356152.2 1356152.2 1356152.2 -0.035656526 -0.023099883 -0.040773438 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7544729e-06 -1.7540363e-06 -1.7540363e-06) to (5.7998054 5.798362 5.798362) with tilt (-1.0831117e-14 5.3337319e-15 4.9328905e-15) triclinic box = (-1.7544729e-06 -1.7544729e-06 -1.7540363e-06) to (5.7998054 5.7998054 5.798362) with tilt (-1.0831117e-14 5.3337319e-15 4.9328905e-15) triclinic box = (-1.7544729e-06 -1.7544729e-06 -1.7544729e-06) to (5.7998054 5.7998054 5.7998054) with tilt (-1.0831117e-14 5.3337319e-15 4.9328905e-15) triclinic box = (-1.7544729e-06 -1.7544729e-06 -1.7544729e-06) to (5.7998054 5.7998054 5.7998054) with tilt (-1.0833814e-14 5.3337319e-15 4.9328905e-15) triclinic box = (-1.7544729e-06 -1.7544729e-06 -1.7544729e-06) to (5.7998054 5.7998054 5.7998054) with tilt (-1.0833814e-14 5.3350597e-15 4.9328905e-15) triclinic box = (-1.7544729e-06 -1.7544729e-06 -1.7544729e-06) to (5.7998054 5.7998054 5.7998054) with tilt (-1.0833814e-14 5.3350597e-15 4.9341185e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300707 estimated absolute RMS force accuracy = 1.66381e-05 estimated relative force accuracy = 1.1554521e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.002030433 -12.366595 1353584.2 1353584.2 1353584.2 0.019859849 0.055815389 0.037112752 -12.366595 1353584.2 1353584.2 1353584.2 0.019859849 0.055815389 0.037112752 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7549096e-06 -1.7544729e-06 -1.7544729e-06) to (5.8012489 5.7998054 5.7998054) with tilt (-1.0833814e-14 5.3350597e-15 4.9341185e-15) triclinic box = (-1.7549096e-06 -1.7549096e-06 -1.7544729e-06) to (5.8012489 5.8012489 5.7998054) with tilt (-1.0833814e-14 5.3350597e-15 4.9341185e-15) triclinic box = (-1.7549096e-06 -1.7549096e-06 -1.7549096e-06) to (5.8012489 5.8012489 5.8012489) with tilt (-1.0833814e-14 5.3350597e-15 4.9341185e-15) triclinic box = (-1.7549096e-06 -1.7549096e-06 -1.7549096e-06) to (5.8012489 5.8012489 5.8012489) with tilt (-1.083651e-14 5.3350597e-15 4.9341185e-15) triclinic box = (-1.7549096e-06 -1.7549096e-06 -1.7549096e-06) to (5.8012489 5.8012489 5.8012489) with tilt (-1.083651e-14 5.3363874e-15 4.9341185e-15) triclinic box = (-1.7549096e-06 -1.7549096e-06 -1.7549096e-06) to (5.8012489 5.8012489 5.8012489) with tilt (-1.083651e-14 5.3363874e-15 4.9353465e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300452 estimated absolute RMS force accuracy = 1.6636542e-05 estimated relative force accuracy = 1.1553439e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0020440416 -12.364472 1351018.3 1351018.3 1351018.3 0.0062595994 0.0019304999 -0.018779756 -12.364472 1351018.3 1351018.3 1351018.3 0.0062595994 0.0019304999 -0.018779756 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7553462e-06 -1.7549096e-06 -1.7549096e-06) to (5.8026923 5.8012489 5.8012489) with tilt (-1.083651e-14 5.3363874e-15 4.9353465e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7549096e-06) to (5.8026923 5.8026923 5.8012489) with tilt (-1.083651e-14 5.3363874e-15 4.9353465e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.083651e-14 5.3363874e-15 4.9353465e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3363874e-15 4.9353465e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3377152e-15 4.9353465e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3377152e-15 4.9365745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300197 estimated absolute RMS force accuracy = 1.6634985e-05 estimated relative force accuracy = 1.1552358e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 638 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0.0020547507 -12.362366 1348457.5 1348457.5 1348457.5 -0.0062867793 0.012008933 0.00043918506 -12.362366 1348457.5 1348457.5 1348457.5 -0.0062867793 0.012008933 0.00043918506 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1348457.4954975894652 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3377152e-15 4.9365745e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3377152e-15 4.9365745e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3377152e-15 4.9365745e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3377152e-15 4.9365745e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3377152e-15 4.9365745e-15) triclinic box = (-1.7553462e-06 -1.7553462e-06 -1.7553462e-06) to (5.8026923 5.8026923 5.8026923) with tilt (-1.0839206e-14 5.3377152e-15 4.9365745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300197 estimated absolute RMS force accuracy = 1.6634985e-05 estimated relative force accuracy = 1.1552358e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 638 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 638 0 -12.362366 1348457.5 1348457.5 1348457.5 -0.0062867793 0.012008933 0.00043918506 -12.362366 1348457.5 1348457.5 1348457.5 -0.0062867793 0.012008933 0.00043918506 640 0 -12.362367 1348457.2 1348457.2 1348457.2 0.0033688187 -0.021414754 -0.0024353343 -12.362367 1348457.2 1348457.2 1348457.2 0.0033688187 -0.021414754 -0.0024353343 Loop time of 0.0532812 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.3623662552941 -12.3623668928313 -12.3623668928313 Force two-norm initial, final = 284.82398 284.82393 Force max component initial, final = 164.4432 164.44317 Final line search alpha, max atom move = 2.3197663e-12 3.8146973e-10 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046515 | 0.046515 | 0.046515 | 0.0 | 87.30 Bond | 9.651e-06 | 9.651e-06 | 9.651e-06 | 0.0 | 0.02 Kspace | 0.00016025 | 0.00016025 | 0.00016025 | 0.0 | 0.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028072 | 0.0028072 | 0.0028072 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.001e-06 | 6.001e-06 | 6.001e-06 | 0.0 | 0.01 Other | | 0.003783 | | | 7.10 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300197 estimated absolute RMS force accuracy = 1.6634985e-05 estimated relative force accuracy = 1.1552358e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 640 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 640 0.0020546422 -12.362367 1348457.2 1348457.2 1348457.2 0.0033688356 -0.021414939 -0.0024353036 -12.362367 1348457.2 1348457.2 1348457.2 0.0033688356 -0.021414939 -0.0024353036 643 0.0019204471 -12.362367 1348457.3 1348457.3 1348457.3 0.0022465147 0.0057433233 0.0045144056 -12.362367 1348457.3 1348457.3 1348457.3 0.0022465147 0.0057433233 0.0045144056 Loop time of 0.00721956 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.362366892833 -12.3623667771646 -12.3623669151643 Force two-norm initial, final = 0.010485108 0.009672446 Force max component initial, final = 0.0020546422 0.0019204471 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0067401 | 0.0067401 | 0.0067401 | 0.0 | 93.36 Bond | 1.291e-06 | 1.291e-06 | 1.291e-06 | 0.0 | 0.02 Kspace | 2.2042e-05 | 2.2042e-05 | 2.2042e-05 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040312 | 0.00040312 | 0.00040312 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.306e-05 | | | 0.73 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 35 =========================== Changing box ... triclinic box = (-1.7818093e-06 -1.7907631e-06 -1.7907631e-06) to (5.7736789 5.8026924 5.8026924) with tilt (-1.1169446e-14 5.9685357e-15 4.959646e-15) triclinic box = (-1.7818093e-06 -1.7818093e-06 -1.7907631e-06) to (5.7736789 5.7736789 5.8026924) with tilt (-1.1169446e-14 5.9685357e-15 4.959646e-15) triclinic box = (-1.7818093e-06 -1.7818093e-06 -1.7818093e-06) to (5.7736789 5.7736789 5.7736789) with tilt (-1.1169446e-14 5.9685357e-15 4.959646e-15) triclinic box = (-1.7818093e-06 -1.7818093e-06 -1.7818093e-06) to (5.7736789 5.7736789 5.7736789) with tilt (-1.1113599e-14 5.9685357e-15 4.959646e-15) triclinic box = (-1.7818093e-06 -1.7818093e-06 -1.7818093e-06) to (5.7736789 5.7736789 5.7736789) with tilt (-1.1113599e-14 5.938693e-15 4.959646e-15) triclinic box = (-1.7818093e-06 -1.7818093e-06 -1.7818093e-06) to (5.7736789 5.7736789 5.7736789) with tilt (-1.1113599e-14 5.938693e-15 4.9348478e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305332 estimated absolute RMS force accuracy = 1.6666548e-05 estimated relative force accuracy = 1.1574277e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0016654196 -12.40483 1400941.5 1400941.4 1400941.4 -0.015286828 -0.0097905277 -0.023188875 -12.40483 1400941.5 1400941.4 1400941.4 -0.015286828 -0.0097905277 -0.023188875 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.782257e-06 -1.7818093e-06 -1.7818093e-06) to (5.7751296 5.7736789 5.7736789) with tilt (-1.1113599e-14 5.938693e-15 4.9348478e-15) triclinic box = (-1.782257e-06 -1.782257e-06 -1.7818093e-06) to (5.7751296 5.7751296 5.7736789) with tilt (-1.1113599e-14 5.938693e-15 4.9348478e-15) triclinic box = (-1.782257e-06 -1.782257e-06 -1.782257e-06) to (5.7751296 5.7751296 5.7751296) with tilt (-1.1113599e-14 5.938693e-15 4.9348478e-15) triclinic box = (-1.782257e-06 -1.782257e-06 -1.782257e-06) to (5.7751296 5.7751296 5.7751296) with tilt (-1.1116391e-14 5.938693e-15 4.9348478e-15) triclinic box = (-1.782257e-06 -1.782257e-06 -1.782257e-06) to (5.7751296 5.7751296 5.7751296) with tilt (-1.1116391e-14 5.9401851e-15 4.9348478e-15) triclinic box = (-1.782257e-06 -1.782257e-06 -1.782257e-06) to (5.7751296 5.7751296 5.7751296) with tilt (-1.1116391e-14 5.9401851e-15 4.9360877e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305075 estimated absolute RMS force accuracy = 1.6664956e-05 estimated relative force accuracy = 1.1573171e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0016766685 -12.402708 1398265.9 1398265.9 1398265.8 0.0021786252 0.010538121 -0.01248004 -12.402708 1398265.9 1398265.9 1398265.8 0.0021786252 0.010538121 -0.01248004 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7827046e-06 -1.782257e-06 -1.782257e-06) to (5.7765802 5.7751296 5.7751296) with tilt (-1.1116391e-14 5.9401851e-15 4.9360877e-15) triclinic box = (-1.7827046e-06 -1.7827046e-06 -1.782257e-06) to (5.7765802 5.7765802 5.7751296) with tilt (-1.1116391e-14 5.9401851e-15 4.9360877e-15) triclinic box = (-1.7827046e-06 -1.7827046e-06 -1.7827046e-06) to (5.7765802 5.7765802 5.7765802) with tilt (-1.1116391e-14 5.9401851e-15 4.9360877e-15) triclinic box = (-1.7827046e-06 -1.7827046e-06 -1.7827046e-06) to (5.7765802 5.7765802 5.7765802) with tilt (-1.1119184e-14 5.9401851e-15 4.9360877e-15) triclinic box = (-1.7827046e-06 -1.7827046e-06 -1.7827046e-06) to (5.7765802 5.7765802 5.7765802) with tilt (-1.1119184e-14 5.9416773e-15 4.9360877e-15) triclinic box = (-1.7827046e-06 -1.7827046e-06 -1.7827046e-06) to (5.7765802 5.7765802 5.7765802) with tilt (-1.1119184e-14 5.9416773e-15 4.9373276e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304818 estimated absolute RMS force accuracy = 1.6663365e-05 estimated relative force accuracy = 1.1572067e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0016908965 -12.400604 1395594.2 1395594.2 1395594.3 0.026295372 0.017004148 0.015987992 -12.400604 1395594.2 1395594.2 1395594.3 0.026295372 0.017004148 0.015987992 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46852 ave 46852 max 46852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46852 Ave neighs/atom = 2342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7831523e-06 -1.7827046e-06 -1.7827046e-06) to (5.7780309 5.7765802 5.7765802) with tilt (-1.1119184e-14 5.9416773e-15 4.9373276e-15) triclinic box = (-1.7831523e-06 -1.7831523e-06 -1.7827046e-06) to (5.7780309 5.7780309 5.7765802) with tilt (-1.1119184e-14 5.9416773e-15 4.9373276e-15) triclinic box = (-1.7831523e-06 -1.7831523e-06 -1.7831523e-06) to (5.7780309 5.7780309 5.7780309) with tilt (-1.1119184e-14 5.9416773e-15 4.9373276e-15) triclinic box = (-1.7831523e-06 -1.7831523e-06 -1.7831523e-06) to (5.7780309 5.7780309 5.7780309) with tilt (-1.1121976e-14 5.9416773e-15 4.9373276e-15) triclinic box = (-1.7831523e-06 -1.7831523e-06 -1.7831523e-06) to (5.7780309 5.7780309 5.7780309) with tilt (-1.1121976e-14 5.9431694e-15 4.9373276e-15) triclinic box = (-1.7831523e-06 -1.7831523e-06 -1.7831523e-06) to (5.7780309 5.7780309 5.7780309) with tilt (-1.1121976e-14 5.9431694e-15 4.9385675e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304561 estimated absolute RMS force accuracy = 1.6661777e-05 estimated relative force accuracy = 1.1570963e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.001704181 -12.398477 1392932.2 1392932.2 1392932.1 -0.00071824429 0.017033597 0.011990316 -12.398477 1392932.2 1392932.2 1392932.1 -0.00071824429 0.017033597 0.011990316 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46804 ave 46804 max 46804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46804 Ave neighs/atom = 2340.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7836e-06 -1.7831523e-06 -1.7831523e-06) to (5.7794816 5.7780309 5.7780309) with tilt (-1.1121976e-14 5.9431694e-15 4.9385675e-15) triclinic box = (-1.7836e-06 -1.7836e-06 -1.7831523e-06) to (5.7794816 5.7794816 5.7780309) with tilt (-1.1121976e-14 5.9431694e-15 4.9385675e-15) triclinic box = (-1.7836e-06 -1.7836e-06 -1.7836e-06) to (5.7794816 5.7794816 5.7794816) with tilt (-1.1121976e-14 5.9431694e-15 4.9385675e-15) triclinic box = (-1.7836e-06 -1.7836e-06 -1.7836e-06) to (5.7794816 5.7794816 5.7794816) with tilt (-1.1124769e-14 5.9431694e-15 4.9385675e-15) triclinic box = (-1.7836e-06 -1.7836e-06 -1.7836e-06) to (5.7794816 5.7794816 5.7794816) with tilt (-1.1124769e-14 5.9446615e-15 4.9385675e-15) triclinic box = (-1.7836e-06 -1.7836e-06 -1.7836e-06) to (5.7794816 5.7794816 5.7794816) with tilt (-1.1124769e-14 5.9446615e-15 4.9398075e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304303 estimated absolute RMS force accuracy = 1.6660189e-05 estimated relative force accuracy = 1.1569861e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.001716249 -12.396349 1390273.7 1390273.7 1390273.7 0.0029361586 0.041962572 0.015447204 -12.396349 1390273.7 1390273.7 1390273.7 0.0029361586 0.041962572 0.015447204 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46804 ave 46804 max 46804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46804 Ave neighs/atom = 2340.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7840477e-06 -1.7836e-06 -1.7836e-06) to (5.7809323 5.7794816 5.7794816) with tilt (-1.1124769e-14 5.9446615e-15 4.9398075e-15) triclinic box = (-1.7840477e-06 -1.7840477e-06 -1.7836e-06) to (5.7809323 5.7809323 5.7794816) with tilt (-1.1124769e-14 5.9446615e-15 4.9398075e-15) triclinic box = (-1.7840477e-06 -1.7840477e-06 -1.7840477e-06) to (5.7809323 5.7809323 5.7809323) with tilt (-1.1124769e-14 5.9446615e-15 4.9398075e-15) triclinic box = (-1.7840477e-06 -1.7840477e-06 -1.7840477e-06) to (5.7809323 5.7809323 5.7809323) with tilt (-1.1127561e-14 5.9446615e-15 4.9398075e-15) triclinic box = (-1.7840477e-06 -1.7840477e-06 -1.7840477e-06) to (5.7809323 5.7809323 5.7809323) with tilt (-1.1127561e-14 5.9461537e-15 4.9398075e-15) triclinic box = (-1.7840477e-06 -1.7840477e-06 -1.7840477e-06) to (5.7809323 5.7809323 5.7809323) with tilt (-1.1127561e-14 5.9461537e-15 4.9410474e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304046 estimated absolute RMS force accuracy = 1.6658603e-05 estimated relative force accuracy = 1.156876e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0017291226 -12.394236 1387618.3 1387618.3 1387618.3 -0.017907507 -0.032832722 0.018271817 -12.394236 1387618.3 1387618.3 1387618.3 -0.017907507 -0.032832722 0.018271817 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46804 ave 46804 max 46804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46804 Ave neighs/atom = 2340.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7844954e-06 -1.7840477e-06 -1.7840477e-06) to (5.7823829 5.7809323 5.7809323) with tilt (-1.1127561e-14 5.9461537e-15 4.9410474e-15) triclinic box = (-1.7844954e-06 -1.7844954e-06 -1.7840477e-06) to (5.7823829 5.7823829 5.7809323) with tilt (-1.1127561e-14 5.9461537e-15 4.9410474e-15) triclinic box = (-1.7844954e-06 -1.7844954e-06 -1.7844954e-06) to (5.7823829 5.7823829 5.7823829) with tilt (-1.1127561e-14 5.9461537e-15 4.9410474e-15) triclinic box = (-1.7844954e-06 -1.7844954e-06 -1.7844954e-06) to (5.7823829 5.7823829 5.7823829) with tilt (-1.1130353e-14 5.9461537e-15 4.9410474e-15) triclinic box = (-1.7844954e-06 -1.7844954e-06 -1.7844954e-06) to (5.7823829 5.7823829 5.7823829) with tilt (-1.1130353e-14 5.9476458e-15 4.9410474e-15) triclinic box = (-1.7844954e-06 -1.7844954e-06 -1.7844954e-06) to (5.7823829 5.7823829 5.7823829) with tilt (-1.1130353e-14 5.9476458e-15 4.9422873e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303789 estimated absolute RMS force accuracy = 1.6657018e-05 estimated relative force accuracy = 1.1567659e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0017425157 -12.392128 1384968.9 1384968.8 1384968.9 0.0097623512 0.023465599 0.021791182 -12.392128 1384968.9 1384968.8 1384968.9 0.0097623512 0.023465599 0.021791182 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46708 ave 46708 max 46708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46708 Ave neighs/atom = 2335.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7849431e-06 -1.7844954e-06 -1.7844954e-06) to (5.7838336 5.7823829 5.7823829) with tilt (-1.1130353e-14 5.9476458e-15 4.9422873e-15) triclinic box = (-1.7849431e-06 -1.7849431e-06 -1.7844954e-06) to (5.7838336 5.7838336 5.7823829) with tilt (-1.1130353e-14 5.9476458e-15 4.9422873e-15) triclinic box = (-1.7849431e-06 -1.7849431e-06 -1.7849431e-06) to (5.7838336 5.7838336 5.7838336) with tilt (-1.1130353e-14 5.9476458e-15 4.9422873e-15) triclinic box = (-1.7849431e-06 -1.7849431e-06 -1.7849431e-06) to (5.7838336 5.7838336 5.7838336) with tilt (-1.1133146e-14 5.9476458e-15 4.9422873e-15) triclinic box = (-1.7849431e-06 -1.7849431e-06 -1.7849431e-06) to (5.7838336 5.7838336 5.7838336) with tilt (-1.1133146e-14 5.9491379e-15 4.9422873e-15) triclinic box = (-1.7849431e-06 -1.7849431e-06 -1.7849431e-06) to (5.7838336 5.7838336 5.7838336) with tilt (-1.1133146e-14 5.9491379e-15 4.9435272e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303532 estimated absolute RMS force accuracy = 1.6655435e-05 estimated relative force accuracy = 1.156656e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.001755747 -12.38999 1382325.5 1382325.6 1382325.6 0.0015364987 0.0019368856 0.017834952 -12.38999 1382325.5 1382325.6 1382325.6 0.0015364987 0.0019368856 0.017834952 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46708 ave 46708 max 46708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46708 Ave neighs/atom = 2335.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7853908e-06 -1.7849431e-06 -1.7849431e-06) to (5.7852843 5.7838336 5.7838336) with tilt (-1.1133146e-14 5.9491379e-15 4.9435272e-15) triclinic box = (-1.7853908e-06 -1.7853908e-06 -1.7849431e-06) to (5.7852843 5.7852843 5.7838336) with tilt (-1.1133146e-14 5.9491379e-15 4.9435272e-15) triclinic box = (-1.7853908e-06 -1.7853908e-06 -1.7853908e-06) to (5.7852843 5.7852843 5.7852843) with tilt (-1.1133146e-14 5.9491379e-15 4.9435272e-15) triclinic box = (-1.7853908e-06 -1.7853908e-06 -1.7853908e-06) to (5.7852843 5.7852843 5.7852843) with tilt (-1.1135938e-14 5.9491379e-15 4.9435272e-15) triclinic box = (-1.7853908e-06 -1.7853908e-06 -1.7853908e-06) to (5.7852843 5.7852843 5.7852843) with tilt (-1.1135938e-14 5.9506301e-15 4.9435272e-15) triclinic box = (-1.7853908e-06 -1.7853908e-06 -1.7853908e-06) to (5.7852843 5.7852843 5.7852843) with tilt (-1.1135938e-14 5.9506301e-15 4.9447671e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303275 estimated absolute RMS force accuracy = 1.6653854e-05 estimated relative force accuracy = 1.1565461e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0017672393 -12.387864 1379689.1 1379689.1 1379689.1 0.032774282 0.024250555 0.018253504 -12.387864 1379689.1 1379689.1 1379689.1 0.032774282 0.024250555 0.018253504 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46708 ave 46708 max 46708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46708 Ave neighs/atom = 2335.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7858385e-06 -1.7853908e-06 -1.7853908e-06) to (5.786735 5.7852843 5.7852843) with tilt (-1.1135938e-14 5.9506301e-15 4.9447671e-15) triclinic box = (-1.7858385e-06 -1.7858385e-06 -1.7853908e-06) to (5.786735 5.786735 5.7852843) with tilt (-1.1135938e-14 5.9506301e-15 4.9447671e-15) triclinic box = (-1.7858385e-06 -1.7858385e-06 -1.7858385e-06) to (5.786735 5.786735 5.786735) with tilt (-1.1135938e-14 5.9506301e-15 4.9447671e-15) triclinic box = (-1.7858385e-06 -1.7858385e-06 -1.7858385e-06) to (5.786735 5.786735 5.786735) with tilt (-1.113873e-14 5.9506301e-15 4.9447671e-15) triclinic box = (-1.7858385e-06 -1.7858385e-06 -1.7858385e-06) to (5.786735 5.786735 5.786735) with tilt (-1.113873e-14 5.9521222e-15 4.9447671e-15) triclinic box = (-1.7858385e-06 -1.7858385e-06 -1.7858385e-06) to (5.786735 5.786735 5.786735) with tilt (-1.113873e-14 5.9521222e-15 4.946007e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303019 estimated absolute RMS force accuracy = 1.6652273e-05 estimated relative force accuracy = 1.1564364e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0017805201 -12.385759 1377055.2 1377055.2 1377055.2 0.051108519 0.038078261 0.027645047 -12.385759 1377055.2 1377055.2 1377055.2 0.051108519 0.038078261 0.027645047 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46612 ave 46612 max 46612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46612 Ave neighs/atom = 2330.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7862862e-06 -1.7858385e-06 -1.7858385e-06) to (5.7881856 5.786735 5.786735) with tilt (-1.113873e-14 5.9521222e-15 4.946007e-15) triclinic box = (-1.7862862e-06 -1.7862862e-06 -1.7858385e-06) to (5.7881856 5.7881856 5.786735) with tilt (-1.113873e-14 5.9521222e-15 4.946007e-15) triclinic box = (-1.7862862e-06 -1.7862862e-06 -1.7862862e-06) to (5.7881856 5.7881856 5.7881856) with tilt (-1.113873e-14 5.9521222e-15 4.946007e-15) triclinic box = (-1.7862862e-06 -1.7862862e-06 -1.7862862e-06) to (5.7881856 5.7881856 5.7881856) with tilt (-1.1141523e-14 5.9521222e-15 4.946007e-15) triclinic box = (-1.7862862e-06 -1.7862862e-06 -1.7862862e-06) to (5.7881856 5.7881856 5.7881856) with tilt (-1.1141523e-14 5.9536143e-15 4.946007e-15) triclinic box = (-1.7862862e-06 -1.7862862e-06 -1.7862862e-06) to (5.7881856 5.7881856 5.7881856) with tilt (-1.1141523e-14 5.9536143e-15 4.9472469e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302762 estimated absolute RMS force accuracy = 1.6650695e-05 estimated relative force accuracy = 1.1563267e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0017932612 -12.383632 1374428.3 1374428.3 1374428.4 -0.011014695 -0.0071967556 -0.010706414 -12.383632 1374428.3 1374428.3 1374428.4 -0.011014695 -0.0071967556 -0.010706414 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46612 ave 46612 max 46612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46612 Ave neighs/atom = 2330.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7867339e-06 -1.7862862e-06 -1.7862862e-06) to (5.7896363 5.7881856 5.7881856) with tilt (-1.1141523e-14 5.9536143e-15 4.9472469e-15) triclinic box = (-1.7867339e-06 -1.7867339e-06 -1.7862862e-06) to (5.7896363 5.7896363 5.7881856) with tilt (-1.1141523e-14 5.9536143e-15 4.9472469e-15) triclinic box = (-1.7867339e-06 -1.7867339e-06 -1.7867339e-06) to (5.7896363 5.7896363 5.7896363) with tilt (-1.1141523e-14 5.9536143e-15 4.9472469e-15) triclinic box = (-1.7867339e-06 -1.7867339e-06 -1.7867339e-06) to (5.7896363 5.7896363 5.7896363) with tilt (-1.1144315e-14 5.9536143e-15 4.9472469e-15) triclinic box = (-1.7867339e-06 -1.7867339e-06 -1.7867339e-06) to (5.7896363 5.7896363 5.7896363) with tilt (-1.1144315e-14 5.9551065e-15 4.9472469e-15) triclinic box = (-1.7867339e-06 -1.7867339e-06 -1.7867339e-06) to (5.7896363 5.7896363 5.7896363) with tilt (-1.1144315e-14 5.9551065e-15 4.9484868e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302505 estimated absolute RMS force accuracy = 1.6649117e-05 estimated relative force accuracy = 1.1562172e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0018067447 -12.381501 1371809.3 1371809.3 1371809.3 0.0073856362 -0.027373924 -0.030409973 -12.381501 1371809.3 1371809.3 1371809.3 0.0073856362 -0.027373924 -0.030409973 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7871816e-06 -1.7867339e-06 -1.7867339e-06) to (5.791087 5.7896363 5.7896363) with tilt (-1.1144315e-14 5.9551065e-15 4.9484868e-15) triclinic box = (-1.7871816e-06 -1.7871816e-06 -1.7867339e-06) to (5.791087 5.791087 5.7896363) with tilt (-1.1144315e-14 5.9551065e-15 4.9484868e-15) triclinic box = (-1.7871816e-06 -1.7871816e-06 -1.7871816e-06) to (5.791087 5.791087 5.791087) with tilt (-1.1144315e-14 5.9551065e-15 4.9484868e-15) triclinic box = (-1.7871816e-06 -1.7871816e-06 -1.7871816e-06) to (5.791087 5.791087 5.791087) with tilt (-1.1147107e-14 5.9551065e-15 4.9484868e-15) triclinic box = (-1.7871816e-06 -1.7871816e-06 -1.7871816e-06) to (5.791087 5.791087 5.791087) with tilt (-1.1147107e-14 5.9565986e-15 4.9484868e-15) triclinic box = (-1.7871816e-06 -1.7871816e-06 -1.7871816e-06) to (5.791087 5.791087 5.791087) with tilt (-1.1147107e-14 5.9565986e-15 4.9497267e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302248 estimated absolute RMS force accuracy = 1.6647541e-05 estimated relative force accuracy = 1.1561078e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0018189612 -12.37938 1369192.9 1369193 1369192.9 -0.015979794 -0.013961071 -0.030039296 -12.37938 1369192.9 1369193 1369192.9 -0.015979794 -0.013961071 -0.030039296 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7876292e-06 -1.7871816e-06 -1.7871816e-06) to (5.7925376 5.791087 5.791087) with tilt (-1.1147107e-14 5.9565986e-15 4.9497267e-15) triclinic box = (-1.7876292e-06 -1.7876292e-06 -1.7871816e-06) to (5.7925376 5.7925376 5.791087) with tilt (-1.1147107e-14 5.9565986e-15 4.9497267e-15) triclinic box = (-1.7876292e-06 -1.7876292e-06 -1.7876292e-06) to (5.7925376 5.7925376 5.7925376) with tilt (-1.1147107e-14 5.9565986e-15 4.9497267e-15) triclinic box = (-1.7876292e-06 -1.7876292e-06 -1.7876292e-06) to (5.7925376 5.7925376 5.7925376) with tilt (-1.11499e-14 5.9565986e-15 4.9497267e-15) triclinic box = (-1.7876292e-06 -1.7876292e-06 -1.7876292e-06) to (5.7925376 5.7925376 5.7925376) with tilt (-1.11499e-14 5.9580907e-15 4.9497267e-15) triclinic box = (-1.7876292e-06 -1.7876292e-06 -1.7876292e-06) to (5.7925376 5.7925376 5.7925376) with tilt (-1.11499e-14 5.9580907e-15 4.9509667e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301992 estimated absolute RMS force accuracy = 1.6645967e-05 estimated relative force accuracy = 1.1559984e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0018306059 -12.377262 1366581.3 1366581.3 1366581.3 0.024755479 0.014527989 0.027002646 -12.377262 1366581.3 1366581.3 1366581.3 0.024755479 0.014527989 0.027002646 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7880769e-06 -1.7876292e-06 -1.7876292e-06) to (5.7939883 5.7925376 5.7925376) with tilt (-1.11499e-14 5.9580907e-15 4.9509667e-15) triclinic box = (-1.7880769e-06 -1.7880769e-06 -1.7876292e-06) to (5.7939883 5.7939883 5.7925376) with tilt (-1.11499e-14 5.9580907e-15 4.9509667e-15) triclinic box = (-1.7880769e-06 -1.7880769e-06 -1.7880769e-06) to (5.7939883 5.7939883 5.7939883) with tilt (-1.11499e-14 5.9580907e-15 4.9509667e-15) triclinic box = (-1.7880769e-06 -1.7880769e-06 -1.7880769e-06) to (5.7939883 5.7939883 5.7939883) with tilt (-1.1152692e-14 5.9580907e-15 4.9509667e-15) triclinic box = (-1.7880769e-06 -1.7880769e-06 -1.7880769e-06) to (5.7939883 5.7939883 5.7939883) with tilt (-1.1152692e-14 5.9595829e-15 4.9509667e-15) triclinic box = (-1.7880769e-06 -1.7880769e-06 -1.7880769e-06) to (5.7939883 5.7939883 5.7939883) with tilt (-1.1152692e-14 5.9595829e-15 4.9522066e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301735 estimated absolute RMS force accuracy = 1.6644394e-05 estimated relative force accuracy = 1.1558892e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0018447717 -12.375135 1363977 1363977 1363977 0.014571412 0.022572995 0.028541464 -12.375135 1363977 1363977 1363977 0.014571412 0.022572995 0.028541464 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7885246e-06 -1.7880769e-06 -1.7880769e-06) to (5.795439 5.7939883 5.7939883) with tilt (-1.1152692e-14 5.9595829e-15 4.9522066e-15) triclinic box = (-1.7885246e-06 -1.7885246e-06 -1.7880769e-06) to (5.795439 5.795439 5.7939883) with tilt (-1.1152692e-14 5.9595829e-15 4.9522066e-15) triclinic box = (-1.7885246e-06 -1.7885246e-06 -1.7885246e-06) to (5.795439 5.795439 5.795439) with tilt (-1.1152692e-14 5.9595829e-15 4.9522066e-15) triclinic box = (-1.7885246e-06 -1.7885246e-06 -1.7885246e-06) to (5.795439 5.795439 5.795439) with tilt (-1.1155485e-14 5.9595829e-15 4.9522066e-15) triclinic box = (-1.7885246e-06 -1.7885246e-06 -1.7885246e-06) to (5.795439 5.795439 5.795439) with tilt (-1.1155485e-14 5.961075e-15 4.9522066e-15) triclinic box = (-1.7885246e-06 -1.7885246e-06 -1.7885246e-06) to (5.795439 5.795439 5.795439) with tilt (-1.1155485e-14 5.961075e-15 4.9534465e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301479 estimated absolute RMS force accuracy = 1.6642822e-05 estimated relative force accuracy = 1.15578e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0018579982 -12.372998 1361378.6 1361378.6 1361378.6 0.010630401 -0.01816344 -0.0056933129 -12.372998 1361378.6 1361378.6 1361378.6 0.010630401 -0.01816344 -0.0056933129 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7889723e-06 -1.7885246e-06 -1.7885246e-06) to (5.7968897 5.795439 5.795439) with tilt (-1.1155485e-14 5.961075e-15 4.9534465e-15) triclinic box = (-1.7889723e-06 -1.7889723e-06 -1.7885246e-06) to (5.7968897 5.7968897 5.795439) with tilt (-1.1155485e-14 5.961075e-15 4.9534465e-15) triclinic box = (-1.7889723e-06 -1.7889723e-06 -1.7889723e-06) to (5.7968897 5.7968897 5.7968897) with tilt (-1.1155485e-14 5.961075e-15 4.9534465e-15) triclinic box = (-1.7889723e-06 -1.7889723e-06 -1.7889723e-06) to (5.7968897 5.7968897 5.7968897) with tilt (-1.1158277e-14 5.961075e-15 4.9534465e-15) triclinic box = (-1.7889723e-06 -1.7889723e-06 -1.7889723e-06) to (5.7968897 5.7968897 5.7968897) with tilt (-1.1158277e-14 5.9625671e-15 4.9534465e-15) triclinic box = (-1.7889723e-06 -1.7889723e-06 -1.7889723e-06) to (5.7968897 5.7968897 5.7968897) with tilt (-1.1158277e-14 5.9625671e-15 4.9546864e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301222 estimated absolute RMS force accuracy = 1.6641252e-05 estimated relative force accuracy = 1.155671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0018707066 -12.370874 1358781.6 1358781.6 1358781.6 0.05531273 0.0228435 0.034049629 -12.370874 1358781.6 1358781.6 1358781.6 0.05531273 0.0228435 0.034049629 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.78942e-06 -1.7889723e-06 -1.7889723e-06) to (5.7983403 5.7968897 5.7968897) with tilt (-1.1158277e-14 5.9625671e-15 4.9546864e-15) triclinic box = (-1.78942e-06 -1.78942e-06 -1.7889723e-06) to (5.7983403 5.7983403 5.7968897) with tilt (-1.1158277e-14 5.9625671e-15 4.9546864e-15) triclinic box = (-1.78942e-06 -1.78942e-06 -1.78942e-06) to (5.7983403 5.7983403 5.7983403) with tilt (-1.1158277e-14 5.9625671e-15 4.9546864e-15) triclinic box = (-1.78942e-06 -1.78942e-06 -1.78942e-06) to (5.7983403 5.7983403 5.7983403) with tilt (-1.1161069e-14 5.9625671e-15 4.9546864e-15) triclinic box = (-1.78942e-06 -1.78942e-06 -1.78942e-06) to (5.7983403 5.7983403 5.7983403) with tilt (-1.1161069e-14 5.9640593e-15 4.9546864e-15) triclinic box = (-1.78942e-06 -1.78942e-06 -1.78942e-06) to (5.7983403 5.7983403 5.7983403) with tilt (-1.1161069e-14 5.9640593e-15 4.9559263e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300966 estimated absolute RMS force accuracy = 1.6639683e-05 estimated relative force accuracy = 1.155562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0018815455 -12.368764 1356190.5 1356190.5 1356190.5 -0.0077938041 -0.0044693296 -0.0060164495 -12.368764 1356190.5 1356190.5 1356190.5 -0.0077938041 -0.0044693296 -0.0060164495 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7898677e-06 -1.78942e-06 -1.78942e-06) to (5.799791 5.7983403 5.7983403) with tilt (-1.1161069e-14 5.9640593e-15 4.9559263e-15) triclinic box = (-1.7898677e-06 -1.7898677e-06 -1.78942e-06) to (5.799791 5.799791 5.7983403) with tilt (-1.1161069e-14 5.9640593e-15 4.9559263e-15) triclinic box = (-1.7898677e-06 -1.7898677e-06 -1.7898677e-06) to (5.799791 5.799791 5.799791) with tilt (-1.1161069e-14 5.9640593e-15 4.9559263e-15) triclinic box = (-1.7898677e-06 -1.7898677e-06 -1.7898677e-06) to (5.799791 5.799791 5.799791) with tilt (-1.1163862e-14 5.9640593e-15 4.9559263e-15) triclinic box = (-1.7898677e-06 -1.7898677e-06 -1.7898677e-06) to (5.799791 5.799791 5.799791) with tilt (-1.1163862e-14 5.9655514e-15 4.9559263e-15) triclinic box = (-1.7898677e-06 -1.7898677e-06 -1.7898677e-06) to (5.799791 5.799791 5.799791) with tilt (-1.1163862e-14 5.9655514e-15 4.9571662e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830071 estimated absolute RMS force accuracy = 1.6638115e-05 estimated relative force accuracy = 1.1554532e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0018965832 -12.366616 1353609.8 1353609.8 1353609.8 0.030758826 -0.00064325314 0.0032695263 -12.366616 1353609.8 1353609.8 1353609.8 0.030758826 -0.00064325314 0.0032695263 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7903154e-06 -1.7898677e-06 -1.7898677e-06) to (5.8012417 5.799791 5.799791) with tilt (-1.1163862e-14 5.9655514e-15 4.9571662e-15) triclinic box = (-1.7903154e-06 -1.7903154e-06 -1.7898677e-06) to (5.8012417 5.8012417 5.799791) with tilt (-1.1163862e-14 5.9655514e-15 4.9571662e-15) triclinic box = (-1.7903154e-06 -1.7903154e-06 -1.7903154e-06) to (5.8012417 5.8012417 5.8012417) with tilt (-1.1163862e-14 5.9655514e-15 4.9571662e-15) triclinic box = (-1.7903154e-06 -1.7903154e-06 -1.7903154e-06) to (5.8012417 5.8012417 5.8012417) with tilt (-1.1166654e-14 5.9655514e-15 4.9571662e-15) triclinic box = (-1.7903154e-06 -1.7903154e-06 -1.7903154e-06) to (5.8012417 5.8012417 5.8012417) with tilt (-1.1166654e-14 5.9670435e-15 4.9571662e-15) triclinic box = (-1.7903154e-06 -1.7903154e-06 -1.7903154e-06) to (5.8012417 5.8012417 5.8012417) with tilt (-1.1166654e-14 5.9670435e-15 4.9584061e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300453 estimated absolute RMS force accuracy = 1.6636549e-05 estimated relative force accuracy = 1.1553444e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0019097393 -12.364483 1351031 1351031 1351031 0.009701012 0.029762937 -0.00084632536 -12.364483 1351031 1351031 1351031 0.009701012 0.029762937 -0.00084632536 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46516 ave 46516 max 46516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46516 Ave neighs/atom = 2325.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7907631e-06 -1.7903154e-06 -1.7903154e-06) to (5.8026924 5.8012417 5.8012417) with tilt (-1.1166654e-14 5.9670435e-15 4.9584061e-15) triclinic box = (-1.7907631e-06 -1.7907631e-06 -1.7903154e-06) to (5.8026924 5.8026924 5.8012417) with tilt (-1.1166654e-14 5.9670435e-15 4.9584061e-15) triclinic box = (-1.7907631e-06 -1.7907631e-06 -1.7907631e-06) to (5.8026924 5.8026924 5.8026924) with tilt (-1.1166654e-14 5.9670435e-15 4.9584061e-15) triclinic box = (-1.7907631e-06 -1.7907631e-06 -1.7907631e-06) to (5.8026924 5.8026924 5.8026924) with tilt (-1.1169446e-14 5.9670435e-15 4.9584061e-15) triclinic box = (-1.7907631e-06 -1.7907631e-06 -1.7907631e-06) to (5.8026924 5.8026924 5.8026924) with tilt (-1.1169446e-14 5.9685357e-15 4.9584061e-15) triclinic box = (-1.7907631e-06 -1.7907631e-06 -1.7907631e-06) to (5.8026924 5.8026924 5.8026924) with tilt (-1.1169446e-14 5.9685357e-15 4.959646e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300197 estimated absolute RMS force accuracy = 1.6634985e-05 estimated relative force accuracy = 1.1552358e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0019205019 -12.362367 1348457.3 1348457.3 1348457.3 0.0022465146 0.0057436386 0.004514403 -12.362367 1348457.3 1348457.3 1348457.3 0.0022465146 0.0057436386 0.004514403 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7912108e-06 -1.7907631e-06 -1.7907631e-06) to (5.804143 5.8026924 5.8026924) with tilt (-1.1169446e-14 5.9685357e-15 4.959646e-15) triclinic box = (-1.7912108e-06 -1.7912108e-06 -1.7907631e-06) to (5.804143 5.804143 5.8026924) with tilt (-1.1169446e-14 5.9685357e-15 4.959646e-15) triclinic box = (-1.7912108e-06 -1.7912108e-06 -1.7912108e-06) to (5.804143 5.804143 5.804143) with tilt (-1.1169446e-14 5.9685357e-15 4.959646e-15) triclinic box = (-1.7912108e-06 -1.7912108e-06 -1.7912108e-06) to (5.804143 5.804143 5.804143) with tilt (-1.1172239e-14 5.9685357e-15 4.959646e-15) triclinic box = (-1.7912108e-06 -1.7912108e-06 -1.7912108e-06) to (5.804143 5.804143 5.804143) with tilt (-1.1172239e-14 5.9700278e-15 4.959646e-15) triclinic box = (-1.7912108e-06 -1.7912108e-06 -1.7912108e-06) to (5.804143 5.804143 5.804143) with tilt (-1.1172239e-14 5.9700278e-15 4.960886e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299941 estimated absolute RMS force accuracy = 1.6633422e-05 estimated relative force accuracy = 1.1551272e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0019357132 -12.36024 1345893.5 1345893.5 1345893.5 0.012545388 0.015729234 0.029575832 -12.36024 1345893.5 1345893.5 1345893.5 0.012545388 0.015729234 0.029575832 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7916585e-06 -1.7912108e-06 -1.7912108e-06) to (5.8055937 5.804143 5.804143) with tilt (-1.1172239e-14 5.9700278e-15 4.960886e-15) triclinic box = (-1.7916585e-06 -1.7916585e-06 -1.7912108e-06) to (5.8055937 5.8055937 5.804143) with tilt (-1.1172239e-14 5.9700278e-15 4.960886e-15) triclinic box = (-1.7916585e-06 -1.7916585e-06 -1.7916585e-06) to (5.8055937 5.8055937 5.8055937) with tilt (-1.1172239e-14 5.9700278e-15 4.960886e-15) triclinic box = (-1.7916585e-06 -1.7916585e-06 -1.7916585e-06) to (5.8055937 5.8055937 5.8055937) with tilt (-1.1175031e-14 5.9700278e-15 4.960886e-15) triclinic box = (-1.7916585e-06 -1.7916585e-06 -1.7916585e-06) to (5.8055937 5.8055937 5.8055937) with tilt (-1.1175031e-14 5.9715199e-15 4.960886e-15) triclinic box = (-1.7916585e-06 -1.7916585e-06 -1.7916585e-06) to (5.8055937 5.8055937 5.8055937) with tilt (-1.1175031e-14 5.9715199e-15 4.9621259e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299685 estimated absolute RMS force accuracy = 1.663186e-05 estimated relative force accuracy = 1.1550187e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.001949974 -12.358102 1343331.6 1343331.6 1343331.6 -0.0012948313 -0.013299933 -0.0013231108 -12.358102 1343331.6 1343331.6 1343331.6 -0.0012948313 -0.013299933 -0.0013231108 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7921062e-06 -1.7916585e-06 -1.7916585e-06) to (5.8070444 5.8055937 5.8055937) with tilt (-1.1175031e-14 5.9715199e-15 4.9621259e-15) triclinic box = (-1.7921062e-06 -1.7921062e-06 -1.7916585e-06) to (5.8070444 5.8070444 5.8055937) with tilt (-1.1175031e-14 5.9715199e-15 4.9621259e-15) triclinic box = (-1.7921062e-06 -1.7921062e-06 -1.7921062e-06) to (5.8070444 5.8070444 5.8070444) with tilt (-1.1175031e-14 5.9715199e-15 4.9621259e-15) triclinic box = (-1.7921062e-06 -1.7921062e-06 -1.7921062e-06) to (5.8070444 5.8070444 5.8070444) with tilt (-1.1177823e-14 5.9715199e-15 4.9621259e-15) triclinic box = (-1.7921062e-06 -1.7921062e-06 -1.7921062e-06) to (5.8070444 5.8070444 5.8070444) with tilt (-1.1177823e-14 5.9730121e-15 4.9621259e-15) triclinic box = (-1.7921062e-06 -1.7921062e-06 -1.7921062e-06) to (5.8070444 5.8070444 5.8070444) with tilt (-1.1177823e-14 5.9730121e-15 4.9633658e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299429 estimated absolute RMS force accuracy = 1.66303e-05 estimated relative force accuracy = 1.1549104e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0019624142 -12.35597 1340774.8 1340774.8 1340774.8 -0.011968476 -0.012774507 -0.017895148 -12.35597 1340774.8 1340774.8 1340774.8 -0.011968476 -0.012774507 -0.017895148 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7925538e-06 -1.7921062e-06 -1.7921062e-06) to (5.808495 5.8070444 5.8070444) with tilt (-1.1177823e-14 5.9730121e-15 4.9633658e-15) triclinic box = (-1.7925538e-06 -1.7925538e-06 -1.7921062e-06) to (5.808495 5.808495 5.8070444) with tilt (-1.1177823e-14 5.9730121e-15 4.9633658e-15) triclinic box = (-1.7925538e-06 -1.7925538e-06 -1.7925538e-06) to (5.808495 5.808495 5.808495) with tilt (-1.1177823e-14 5.9730121e-15 4.9633658e-15) triclinic box = (-1.7925538e-06 -1.7925538e-06 -1.7925538e-06) to (5.808495 5.808495 5.808495) with tilt (-1.1180616e-14 5.9730121e-15 4.9633658e-15) triclinic box = (-1.7925538e-06 -1.7925538e-06 -1.7925538e-06) to (5.808495 5.808495 5.808495) with tilt (-1.1180616e-14 5.9745042e-15 4.9633658e-15) triclinic box = (-1.7925538e-06 -1.7925538e-06 -1.7925538e-06) to (5.808495 5.808495 5.808495) with tilt (-1.1180616e-14 5.9745042e-15 4.9646057e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299173 estimated absolute RMS force accuracy = 1.6628741e-05 estimated relative force accuracy = 1.1548021e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0019737911 -12.35384 1338222.4 1338222.4 1338222.4 0.036029203 0.024005501 0.032064632 -12.35384 1338222.4 1338222.4 1338222.4 0.036029203 0.024005501 0.032064632 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46228 ave 46228 max 46228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46228 Ave neighs/atom = 2311.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7930015e-06 -1.7925538e-06 -1.7925538e-06) to (5.8099457 5.808495 5.808495) with tilt (-1.1180616e-14 5.9745042e-15 4.9646057e-15) triclinic box = (-1.7930015e-06 -1.7930015e-06 -1.7925538e-06) to (5.8099457 5.8099457 5.808495) with tilt (-1.1180616e-14 5.9745042e-15 4.9646057e-15) triclinic box = (-1.7930015e-06 -1.7930015e-06 -1.7930015e-06) to (5.8099457 5.8099457 5.8099457) with tilt (-1.1180616e-14 5.9745042e-15 4.9646057e-15) triclinic box = (-1.7930015e-06 -1.7930015e-06 -1.7930015e-06) to (5.8099457 5.8099457 5.8099457) with tilt (-1.1183408e-14 5.9745042e-15 4.9646057e-15) triclinic box = (-1.7930015e-06 -1.7930015e-06 -1.7930015e-06) to (5.8099457 5.8099457 5.8099457) with tilt (-1.1183408e-14 5.9759964e-15 4.9646057e-15) triclinic box = (-1.7930015e-06 -1.7930015e-06 -1.7930015e-06) to (5.8099457 5.8099457 5.8099457) with tilt (-1.1183408e-14 5.9759964e-15 4.9658456e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298917 estimated absolute RMS force accuracy = 1.6627183e-05 estimated relative force accuracy = 1.154694e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0019882668 -12.351714 1335679.6 1335679.6 1335679.6 0.035052058 0.041064388 0.045193922 -12.351714 1335679.6 1335679.6 1335679.6 0.035052058 0.041064388 0.045193922 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 2306.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7934492e-06 -1.7930015e-06 -1.7930015e-06) to (5.8113964 5.8099457 5.8099457) with tilt (-1.1183408e-14 5.9759964e-15 4.9658456e-15) triclinic box = (-1.7934492e-06 -1.7934492e-06 -1.7930015e-06) to (5.8113964 5.8113964 5.8099457) with tilt (-1.1183408e-14 5.9759964e-15 4.9658456e-15) triclinic box = (-1.7934492e-06 -1.7934492e-06 -1.7934492e-06) to (5.8113964 5.8113964 5.8113964) with tilt (-1.1183408e-14 5.9759964e-15 4.9658456e-15) triclinic box = (-1.7934492e-06 -1.7934492e-06 -1.7934492e-06) to (5.8113964 5.8113964 5.8113964) with tilt (-1.1186201e-14 5.9759964e-15 4.9658456e-15) triclinic box = (-1.7934492e-06 -1.7934492e-06 -1.7934492e-06) to (5.8113964 5.8113964 5.8113964) with tilt (-1.1186201e-14 5.9774885e-15 4.9658456e-15) triclinic box = (-1.7934492e-06 -1.7934492e-06 -1.7934492e-06) to (5.8113964 5.8113964 5.8113964) with tilt (-1.1186201e-14 5.9774885e-15 4.9670855e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298662 estimated absolute RMS force accuracy = 1.6625627e-05 estimated relative force accuracy = 1.1545859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0020016101 -12.349567 1333139.1 1333139.2 1333139.1 0.035695679 0.034959256 0.029284229 -12.349567 1333139.1 1333139.2 1333139.1 0.035695679 0.034959256 0.029284229 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 2306.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7938969e-06 -1.7934492e-06 -1.7934492e-06) to (5.8128471 5.8113964 5.8113964) with tilt (-1.1186201e-14 5.9774885e-15 4.9670855e-15) triclinic box = (-1.7938969e-06 -1.7938969e-06 -1.7934492e-06) to (5.8128471 5.8128471 5.8113964) with tilt (-1.1186201e-14 5.9774885e-15 4.9670855e-15) triclinic box = (-1.7938969e-06 -1.7938969e-06 -1.7938969e-06) to (5.8128471 5.8128471 5.8128471) with tilt (-1.1186201e-14 5.9774885e-15 4.9670855e-15) triclinic box = (-1.7938969e-06 -1.7938969e-06 -1.7938969e-06) to (5.8128471 5.8128471 5.8128471) with tilt (-1.1188993e-14 5.9774885e-15 4.9670855e-15) triclinic box = (-1.7938969e-06 -1.7938969e-06 -1.7938969e-06) to (5.8128471 5.8128471 5.8128471) with tilt (-1.1188993e-14 5.9789806e-15 4.9670855e-15) triclinic box = (-1.7938969e-06 -1.7938969e-06 -1.7938969e-06) to (5.8128471 5.8128471 5.8128471) with tilt (-1.1188993e-14 5.9789806e-15 4.9683254e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298406 estimated absolute RMS force accuracy = 1.6624072e-05 estimated relative force accuracy = 1.1544779e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0020134092 -12.347433 1330602.8 1330602.9 1330602.9 -0.025489475 -0.01759284 -0.03385698 -12.347433 1330602.8 1330602.9 1330602.9 -0.025489475 -0.01759284 -0.03385698 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7943446e-06 -1.7938969e-06 -1.7938969e-06) to (5.8142977 5.8128471 5.8128471) with tilt (-1.1188993e-14 5.9789806e-15 4.9683254e-15) triclinic box = (-1.7943446e-06 -1.7943446e-06 -1.7938969e-06) to (5.8142977 5.8142977 5.8128471) with tilt (-1.1188993e-14 5.9789806e-15 4.9683254e-15) triclinic box = (-1.7943446e-06 -1.7943446e-06 -1.7943446e-06) to (5.8142977 5.8142977 5.8142977) with tilt (-1.1188993e-14 5.9789806e-15 4.9683254e-15) triclinic box = (-1.7943446e-06 -1.7943446e-06 -1.7943446e-06) to (5.8142977 5.8142977 5.8142977) with tilt (-1.1191785e-14 5.9789806e-15 4.9683254e-15) triclinic box = (-1.7943446e-06 -1.7943446e-06 -1.7943446e-06) to (5.8142977 5.8142977 5.8142977) with tilt (-1.1191785e-14 5.9804728e-15 4.9683254e-15) triclinic box = (-1.7943446e-06 -1.7943446e-06 -1.7943446e-06) to (5.8142977 5.8142977 5.8142977) with tilt (-1.1191785e-14 5.9804728e-15 4.9695653e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829815 estimated absolute RMS force accuracy = 1.6622519e-05 estimated relative force accuracy = 1.1543701e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0020244868 -12.345307 1328071.2 1328071.2 1328071.2 0.020540652 0.0046231966 0.012906853 -12.345307 1328071.2 1328071.2 1328071.2 0.020540652 0.0046231966 0.012906853 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7947923e-06 -1.7943446e-06 -1.7943446e-06) to (5.8157484 5.8142977 5.8142977) with tilt (-1.1191785e-14 5.9804728e-15 4.9695653e-15) triclinic box = (-1.7947923e-06 -1.7947923e-06 -1.7943446e-06) to (5.8157484 5.8157484 5.8142977) with tilt (-1.1191785e-14 5.9804728e-15 4.9695653e-15) triclinic box = (-1.7947923e-06 -1.7947923e-06 -1.7947923e-06) to (5.8157484 5.8157484 5.8157484) with tilt (-1.1191785e-14 5.9804728e-15 4.9695653e-15) triclinic box = (-1.7947923e-06 -1.7947923e-06 -1.7947923e-06) to (5.8157484 5.8157484 5.8157484) with tilt (-1.1194578e-14 5.9804728e-15 4.9695653e-15) triclinic box = (-1.7947923e-06 -1.7947923e-06 -1.7947923e-06) to (5.8157484 5.8157484 5.8157484) with tilt (-1.1194578e-14 5.9819649e-15 4.9695653e-15) triclinic box = (-1.7947923e-06 -1.7947923e-06 -1.7947923e-06) to (5.8157484 5.8157484 5.8157484) with tilt (-1.1194578e-14 5.9819649e-15 4.9708052e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297894 estimated absolute RMS force accuracy = 1.6620967e-05 estimated relative force accuracy = 1.1542623e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.002039467 -12.343177 1325544.1 1325544.2 1325544.2 0.023537977 0.0049272215 0.039033116 -12.343177 1325544.1 1325544.2 1325544.2 0.023537977 0.0049272215 0.039033116 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.79524e-06 -1.7947923e-06 -1.7947923e-06) to (5.8171991 5.8157484 5.8157484) with tilt (-1.1194578e-14 5.9819649e-15 4.9708052e-15) triclinic box = (-1.79524e-06 -1.79524e-06 -1.7947923e-06) to (5.8171991 5.8171991 5.8157484) with tilt (-1.1194578e-14 5.9819649e-15 4.9708052e-15) triclinic box = (-1.79524e-06 -1.79524e-06 -1.79524e-06) to (5.8171991 5.8171991 5.8171991) with tilt (-1.1194578e-14 5.9819649e-15 4.9708052e-15) triclinic box = (-1.79524e-06 -1.79524e-06 -1.79524e-06) to (5.8171991 5.8171991 5.8171991) with tilt (-1.119737e-14 5.9819649e-15 4.9708052e-15) triclinic box = (-1.79524e-06 -1.79524e-06 -1.79524e-06) to (5.8171991 5.8171991 5.8171991) with tilt (-1.119737e-14 5.983457e-15 4.9708052e-15) triclinic box = (-1.79524e-06 -1.79524e-06 -1.79524e-06) to (5.8171991 5.8171991 5.8171991) with tilt (-1.119737e-14 5.983457e-15 4.9720452e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297639 estimated absolute RMS force accuracy = 1.6619417e-05 estimated relative force accuracy = 1.1541546e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0020514909 -12.341022 1323025.6 1323025.6 1323025.6 -0.016882673 -0.01164404 -0.012804218 -12.341022 1323025.6 1323025.6 1323025.6 -0.016882673 -0.01164404 -0.012804218 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7956877e-06 -1.79524e-06 -1.79524e-06) to (5.8186498 5.8171991 5.8171991) with tilt (-1.119737e-14 5.983457e-15 4.9720452e-15) triclinic box = (-1.7956877e-06 -1.7956877e-06 -1.79524e-06) to (5.8186498 5.8186498 5.8171991) with tilt (-1.119737e-14 5.983457e-15 4.9720452e-15) triclinic box = (-1.7956877e-06 -1.7956877e-06 -1.7956877e-06) to (5.8186498 5.8186498 5.8186498) with tilt (-1.119737e-14 5.983457e-15 4.9720452e-15) triclinic box = (-1.7956877e-06 -1.7956877e-06 -1.7956877e-06) to (5.8186498 5.8186498 5.8186498) with tilt (-1.1200162e-14 5.983457e-15 4.9720452e-15) triclinic box = (-1.7956877e-06 -1.7956877e-06 -1.7956877e-06) to (5.8186498 5.8186498 5.8186498) with tilt (-1.1200162e-14 5.9849492e-15 4.9720452e-15) triclinic box = (-1.7956877e-06 -1.7956877e-06 -1.7956877e-06) to (5.8186498 5.8186498 5.8186498) with tilt (-1.1200162e-14 5.9849492e-15 4.9732851e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297383 estimated absolute RMS force accuracy = 1.6617868e-05 estimated relative force accuracy = 1.154047e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0020630646 -12.338896 1320509.1 1320509.1 1320509.1 0.031202621 0.038574944 0.027805861 -12.338896 1320509.1 1320509.1 1320509.1 0.031202621 0.038574944 0.027805861 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7961354e-06 -1.7956877e-06 -1.7956877e-06) to (5.8201004 5.8186498 5.8186498) with tilt (-1.1200162e-14 5.9849492e-15 4.9732851e-15) triclinic box = (-1.7961354e-06 -1.7961354e-06 -1.7956877e-06) to (5.8201004 5.8201004 5.8186498) with tilt (-1.1200162e-14 5.9849492e-15 4.9732851e-15) triclinic box = (-1.7961354e-06 -1.7961354e-06 -1.7961354e-06) to (5.8201004 5.8201004 5.8201004) with tilt (-1.1200162e-14 5.9849492e-15 4.9732851e-15) triclinic box = (-1.7961354e-06 -1.7961354e-06 -1.7961354e-06) to (5.8201004 5.8201004 5.8201004) with tilt (-1.1202955e-14 5.9849492e-15 4.9732851e-15) triclinic box = (-1.7961354e-06 -1.7961354e-06 -1.7961354e-06) to (5.8201004 5.8201004 5.8201004) with tilt (-1.1202955e-14 5.9864413e-15 4.9732851e-15) triclinic box = (-1.7961354e-06 -1.7961354e-06 -1.7961354e-06) to (5.8201004 5.8201004 5.8201004) with tilt (-1.1202955e-14 5.9864413e-15 4.974525e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297128 estimated absolute RMS force accuracy = 1.661632e-05 estimated relative force accuracy = 1.1539396e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0020756649 -12.33678 1317996.2 1317996.2 1317996.2 -0.01187178 0.0097881431 0.042227986 -12.33678 1317996.2 1317996.2 1317996.2 -0.01187178 0.0097881431 0.042227986 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7965831e-06 -1.7961354e-06 -1.7961354e-06) to (5.8215511 5.8201004 5.8201004) with tilt (-1.1202955e-14 5.9864413e-15 4.974525e-15) triclinic box = (-1.7965831e-06 -1.7965831e-06 -1.7961354e-06) to (5.8215511 5.8215511 5.8201004) with tilt (-1.1202955e-14 5.9864413e-15 4.974525e-15) triclinic box = (-1.7965831e-06 -1.7965831e-06 -1.7965831e-06) to (5.8215511 5.8215511 5.8215511) with tilt (-1.1202955e-14 5.9864413e-15 4.974525e-15) triclinic box = (-1.7965831e-06 -1.7965831e-06 -1.7965831e-06) to (5.8215511 5.8215511 5.8215511) with tilt (-1.1205747e-14 5.9864413e-15 4.974525e-15) triclinic box = (-1.7965831e-06 -1.7965831e-06 -1.7965831e-06) to (5.8215511 5.8215511 5.8215511) with tilt (-1.1205747e-14 5.9879334e-15 4.974525e-15) triclinic box = (-1.7965831e-06 -1.7965831e-06 -1.7965831e-06) to (5.8215511 5.8215511 5.8215511) with tilt (-1.1205747e-14 5.9879334e-15 4.9757649e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296873 estimated absolute RMS force accuracy = 1.6614774e-05 estimated relative force accuracy = 1.1538322e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0020890159 -12.334621 1315492.9 1315492.8 1315492.8 -0.015543676 -0.022798221 -0.02078667 -12.334621 1315492.9 1315492.8 1315492.8 -0.015543676 -0.022798221 -0.02078667 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7970308e-06 -1.7965831e-06 -1.7965831e-06) to (5.8230018 5.8215511 5.8215511) with tilt (-1.1205747e-14 5.9879334e-15 4.9757649e-15) triclinic box = (-1.7970308e-06 -1.7970308e-06 -1.7965831e-06) to (5.8230018 5.8230018 5.8215511) with tilt (-1.1205747e-14 5.9879334e-15 4.9757649e-15) triclinic box = (-1.7970308e-06 -1.7970308e-06 -1.7970307e-06) to (5.8230018 5.8230018 5.8230018) with tilt (-1.1205747e-14 5.9879334e-15 4.9757649e-15) triclinic box = (-1.7970308e-06 -1.7970308e-06 -1.7970307e-06) to (5.8230018 5.8230018 5.8230018) with tilt (-1.1208539e-14 5.9879334e-15 4.9757649e-15) triclinic box = (-1.7970308e-06 -1.7970308e-06 -1.7970307e-06) to (5.8230018 5.8230018 5.8230018) with tilt (-1.1208539e-14 5.9894256e-15 4.9757649e-15) triclinic box = (-1.7970308e-06 -1.7970308e-06 -1.7970307e-06) to (5.8230018 5.8230018 5.8230018) with tilt (-1.1208539e-14 5.9894256e-15 4.9770048e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296617 estimated absolute RMS force accuracy = 1.6613229e-05 estimated relative force accuracy = 1.1537249e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0020990796 -12.332479 1312997.7 1312997.7 1312997.7 0.013194538 0.017635826 0.0093107723 -12.332479 1312997.7 1312997.7 1312997.7 0.013194538 0.017635826 0.0093107723 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7974784e-06 -1.7970308e-06 -1.7970307e-06) to (5.8244525 5.8230018 5.8230018) with tilt (-1.1208539e-14 5.9894256e-15 4.9770048e-15) triclinic box = (-1.7974784e-06 -1.7974784e-06 -1.7970307e-06) to (5.8244525 5.8244525 5.8230018) with tilt (-1.1208539e-14 5.9894256e-15 4.9770048e-15) triclinic box = (-1.7974784e-06 -1.7974784e-06 -1.7974784e-06) to (5.8244525 5.8244525 5.8244525) with tilt (-1.1208539e-14 5.9894256e-15 4.9770048e-15) triclinic box = (-1.7974784e-06 -1.7974784e-06 -1.7974784e-06) to (5.8244525 5.8244525 5.8244525) with tilt (-1.1211332e-14 5.9894256e-15 4.9770048e-15) triclinic box = (-1.7974784e-06 -1.7974784e-06 -1.7974784e-06) to (5.8244525 5.8244525 5.8244525) with tilt (-1.1211332e-14 5.9909177e-15 4.9770048e-15) triclinic box = (-1.7974784e-06 -1.7974784e-06 -1.7974784e-06) to (5.8244525 5.8244525 5.8244525) with tilt (-1.1211332e-14 5.9909177e-15 4.9782447e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296362 estimated absolute RMS force accuracy = 1.6611685e-05 estimated relative force accuracy = 1.1536177e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0021116516 -12.330345 1310502.6 1310502.5 1310502.5 -0.030267472 -0.0071960517 -0.017428512 -12.330345 1310502.6 1310502.5 1310502.5 -0.030267472 -0.0071960517 -0.017428512 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7979261e-06 -1.7974784e-06 -1.7974784e-06) to (5.8259031 5.8244525 5.8244525) with tilt (-1.1211332e-14 5.9909177e-15 4.9782447e-15) triclinic box = (-1.7979261e-06 -1.7979261e-06 -1.7974784e-06) to (5.8259031 5.8259031 5.8244525) with tilt (-1.1211332e-14 5.9909177e-15 4.9782447e-15) triclinic box = (-1.7979261e-06 -1.7979261e-06 -1.7979261e-06) to (5.8259031 5.8259031 5.8259031) with tilt (-1.1211332e-14 5.9909177e-15 4.9782447e-15) triclinic box = (-1.7979261e-06 -1.7979261e-06 -1.7979261e-06) to (5.8259031 5.8259031 5.8259031) with tilt (-1.1214124e-14 5.9909177e-15 4.9782447e-15) triclinic box = (-1.7979261e-06 -1.7979261e-06 -1.7979261e-06) to (5.8259031 5.8259031 5.8259031) with tilt (-1.1214124e-14 5.9924098e-15 4.9782447e-15) triclinic box = (-1.7979261e-06 -1.7979261e-06 -1.7979261e-06) to (5.8259031 5.8259031 5.8259031) with tilt (-1.1214124e-14 5.9924098e-15 4.9794846e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296107 estimated absolute RMS force accuracy = 1.6610143e-05 estimated relative force accuracy = 1.1535106e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0021243437 -12.328214 1308011.3 1308011.3 1308011.3 -0.011629954 0.0033656489 0.042771466 -12.328214 1308011.3 1308011.3 1308011.3 -0.011629954 0.0033656489 0.042771466 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7983738e-06 -1.7979261e-06 -1.7979261e-06) to (5.8273538 5.8259031 5.8259031) with tilt (-1.1214124e-14 5.9924098e-15 4.9794846e-15) triclinic box = (-1.7983738e-06 -1.7983738e-06 -1.7979261e-06) to (5.8273538 5.8273538 5.8259031) with tilt (-1.1214124e-14 5.9924098e-15 4.9794846e-15) triclinic box = (-1.7983738e-06 -1.7983738e-06 -1.7983738e-06) to (5.8273538 5.8273538 5.8273538) with tilt (-1.1214124e-14 5.9924098e-15 4.9794846e-15) triclinic box = (-1.7983738e-06 -1.7983738e-06 -1.7983738e-06) to (5.8273538 5.8273538 5.8273538) with tilt (-1.1216916e-14 5.9924098e-15 4.9794846e-15) triclinic box = (-1.7983738e-06 -1.7983738e-06 -1.7983738e-06) to (5.8273538 5.8273538 5.8273538) with tilt (-1.1216916e-14 5.993902e-15 4.9794846e-15) triclinic box = (-1.7983738e-06 -1.7983738e-06 -1.7983738e-06) to (5.8273538 5.8273538 5.8273538) with tilt (-1.1216916e-14 5.993902e-15 4.9807245e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295852 estimated absolute RMS force accuracy = 1.6608603e-05 estimated relative force accuracy = 1.1534036e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0021366827 -12.326065 1305526.8 1305526.8 1305526.8 0.015309784 0.0062424958 -0.0042471138 -12.326065 1305526.8 1305526.8 1305526.8 0.015309784 0.0062424958 -0.0042471138 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7988215e-06 -1.7983738e-06 -1.7983738e-06) to (5.8288045 5.8273538 5.8273538) with tilt (-1.1216916e-14 5.993902e-15 4.9807245e-15) triclinic box = (-1.7988215e-06 -1.7988215e-06 -1.7983738e-06) to (5.8288045 5.8288045 5.8273538) with tilt (-1.1216916e-14 5.993902e-15 4.9807245e-15) triclinic box = (-1.7988215e-06 -1.7988215e-06 -1.7988215e-06) to (5.8288045 5.8288045 5.8288045) with tilt (-1.1216916e-14 5.993902e-15 4.9807245e-15) triclinic box = (-1.7988215e-06 -1.7988215e-06 -1.7988215e-06) to (5.8288045 5.8288045 5.8288045) with tilt (-1.1219709e-14 5.993902e-15 4.9807245e-15) triclinic box = (-1.7988215e-06 -1.7988215e-06 -1.7988215e-06) to (5.8288045 5.8288045 5.8288045) with tilt (-1.1219709e-14 5.9953941e-15 4.9807245e-15) triclinic box = (-1.7988215e-06 -1.7988215e-06 -1.7988215e-06) to (5.8288045 5.8288045 5.8288045) with tilt (-1.1219709e-14 5.9953941e-15 4.9819644e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295596 estimated absolute RMS force accuracy = 1.6607063e-05 estimated relative force accuracy = 1.1532967e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0021497662 -12.323924 1303047.4 1303047.4 1303047.5 0.038228713 0.02433458 0.02828924 -12.323924 1303047.4 1303047.4 1303047.5 0.038228713 0.02433458 0.02828924 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7992692e-06 -1.7988215e-06 -1.7988215e-06) to (5.8302551 5.8288045 5.8288045) with tilt (-1.1219709e-14 5.9953941e-15 4.9819644e-15) triclinic box = (-1.7992692e-06 -1.7992692e-06 -1.7988215e-06) to (5.8302551 5.8302551 5.8288045) with tilt (-1.1219709e-14 5.9953941e-15 4.9819644e-15) triclinic box = (-1.7992692e-06 -1.7992692e-06 -1.7992692e-06) to (5.8302551 5.8302551 5.8302551) with tilt (-1.1219709e-14 5.9953941e-15 4.9819644e-15) triclinic box = (-1.7992692e-06 -1.7992692e-06 -1.7992692e-06) to (5.8302551 5.8302551 5.8302551) with tilt (-1.1222501e-14 5.9953941e-15 4.9819644e-15) triclinic box = (-1.7992692e-06 -1.7992692e-06 -1.7992692e-06) to (5.8302551 5.8302551 5.8302551) with tilt (-1.1222501e-14 5.9968862e-15 4.9819644e-15) triclinic box = (-1.7992692e-06 -1.7992692e-06 -1.7992692e-06) to (5.8302551 5.8302551 5.8302551) with tilt (-1.1222501e-14 5.9968862e-15 4.9832044e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295341 estimated absolute RMS force accuracy = 1.6605525e-05 estimated relative force accuracy = 1.1531899e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0021618522 -12.321794 1300572.2 1300572.2 1300572.2 0.0029998603 -0.041199589 -0.012105689 -12.321794 1300572.2 1300572.2 1300572.2 0.0029998603 -0.041199589 -0.012105689 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.7997169e-06 -1.7992692e-06 -1.7992692e-06) to (5.8317058 5.8302551 5.8302551) with tilt (-1.1222501e-14 5.9968862e-15 4.9832044e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7992692e-06) to (5.8317058 5.8317058 5.8302551) with tilt (-1.1222501e-14 5.9968862e-15 4.9832044e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1222501e-14 5.9968862e-15 4.9832044e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9968862e-15 4.9832044e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9983784e-15 4.9832044e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9983784e-15 4.9844443e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295086 estimated absolute RMS force accuracy = 1.6603989e-05 estimated relative force accuracy = 1.1530832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 643 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0.0021745736 -12.31965 1298101.7 1298101.7 1298101.7 0.011429994 -0.0088755757 0.011288126 -12.31965 1298101.7 1298101.7 1298101.7 0.011429994 -0.0088755757 0.011288126 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1298101.7019655201584 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9983784e-15 4.9844443e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9983784e-15 4.9844443e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9983784e-15 4.9844443e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9983784e-15 4.9844443e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9983784e-15 4.9844443e-15) triclinic box = (-1.7997169e-06 -1.7997169e-06 -1.7997169e-06) to (5.8317058 5.8317058 5.8317058) with tilt (-1.1225294e-14 5.9983784e-15 4.9844443e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295086 estimated absolute RMS force accuracy = 1.6603989e-05 estimated relative force accuracy = 1.1530832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 643 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 643 0 -12.31965 1298101.7 1298101.7 1298101.7 0.011430071 -0.0088756549 0.011288203 -12.31965 1298101.7 1298101.7 1298101.7 0.011430071 -0.0088756549 0.011288203 646 0 -12.319651 1298101.1 1298101.1 1298101.1 0.0051587299 0.010558096 0.022271894 -12.319651 1298101.1 1298101.1 1298101.1 0.0051587299 0.010558096 0.022271894 Loop time of 0.0730831 on 1 procs for 3 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.3196500272931 -12.3196509729568 -12.3196509729568 Force two-norm initial, final = 278.32115 278.32104 Force max component initial, final = 160.6888 160.68873 Final line search alpha, max atom move = 2.3739669e-12 3.8146973e-10 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063716 | 0.063716 | 0.063716 | 0.0 | 87.18 Bond | 1.3747e-05 | 1.3747e-05 | 1.3747e-05 | 0.0 | 0.02 Kspace | 0.00022413 | 0.00022413 | 0.00022413 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038244 | 0.0038244 | 0.0038244 | 0.0 | 5.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.252e-06 | 8.252e-06 | 8.252e-06 | 0.0 | 0.01 Other | | 0.005297 | | | 7.25 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295086 estimated absolute RMS force accuracy = 1.6603989e-05 estimated relative force accuracy = 1.1530832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 646 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 646 0.0021746976 -12.319651 1298101.1 1298101.1 1298101.1 0.0051586932 0.01055821 0.022272019 -12.319651 1298101.1 1298101.1 1298101.1 0.0051586932 0.01055821 0.022272019 650 0.0020166047 -12.31965 1298101.2 1298101.1 1298101.2 -0.01458446 0.023799073 0.023650311 -12.31965 1298101.2 1298101.1 1298101.2 -0.01458446 0.023799073 0.023650311 Loop time of 0.00851366 on 1 procs for 4 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.3196509729595 -12.319650089973 -12.3196501032894 Force two-norm initial, final = 0.010806772 0.0099286069 Force max component initial, final = 0.0021746976 0.0020166047 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079398 | 0.0079398 | 0.0079398 | 0.0 | 93.26 Bond | 1.493e-06 | 1.493e-06 | 1.493e-06 | 0.0 | 0.02 Kspace | 2.8915e-05 | 2.8915e-05 | 2.8915e-05 | 0.0 | 0.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048413 | 0.00048413 | 0.00048413 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.933e-05 | | | 0.70 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 36 =========================== Changing box ... triclinic box = (-1.8969662e-06 -1.9064987e-06 -1.9064986e-06) to (5.8025474 5.8317059 5.8317059) with tilt (-1.2076593e-14 4.2680271e-15 3.1702391e-15) triclinic box = (-1.8969662e-06 -1.8969662e-06 -1.9064986e-06) to (5.8025474 5.8025474 5.8317059) with tilt (-1.2076593e-14 4.2680271e-15 3.1702391e-15) triclinic box = (-1.8969662e-06 -1.8969662e-06 -1.8969662e-06) to (5.8025474 5.8025474 5.8025474) with tilt (-1.2076593e-14 4.2680271e-15 3.1702391e-15) triclinic box = (-1.8969662e-06 -1.8969662e-06 -1.8969662e-06) to (5.8025474 5.8025474 5.8025474) with tilt (-1.201621e-14 4.2680271e-15 3.1702391e-15) triclinic box = (-1.8969662e-06 -1.8969662e-06 -1.8969662e-06) to (5.8025474 5.8025474 5.8025474) with tilt (-1.201621e-14 4.246687e-15 3.1702391e-15) triclinic box = (-1.8969662e-06 -1.8969662e-06 -1.8969662e-06) to (5.8025474 5.8025474 5.8025474) with tilt (-1.201621e-14 4.246687e-15 3.1543879e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300223 estimated absolute RMS force accuracy = 1.6635141e-05 estimated relative force accuracy = 1.1552466e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0017622721 -12.362578 1348714.1 1348714.1 1348714.1 0.01429159 0.014325898 0.0031997833 -12.362578 1348714.1 1348714.1 1348714.1 0.01429159 0.014325898 0.0031997833 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8974428e-06 -1.8969662e-06 -1.8969662e-06) to (5.8040053 5.8025474 5.8025474) with tilt (-1.201621e-14 4.246687e-15 3.1543879e-15) triclinic box = (-1.8974428e-06 -1.8974428e-06 -1.8969662e-06) to (5.8040053 5.8040053 5.8025474) with tilt (-1.201621e-14 4.246687e-15 3.1543879e-15) triclinic box = (-1.8974428e-06 -1.8974428e-06 -1.8974428e-06) to (5.8040053 5.8040053 5.8040053) with tilt (-1.201621e-14 4.246687e-15 3.1543879e-15) triclinic box = (-1.8974428e-06 -1.8974428e-06 -1.8974428e-06) to (5.8040053 5.8040053 5.8040053) with tilt (-1.201923e-14 4.246687e-15 3.1543879e-15) triclinic box = (-1.8974428e-06 -1.8974428e-06 -1.8974428e-06) to (5.8040053 5.8040053 5.8040053) with tilt (-1.201923e-14 4.247754e-15 3.1543879e-15) triclinic box = (-1.8974428e-06 -1.8974428e-06 -1.8974428e-06) to (5.8040053 5.8040053 5.8040053) with tilt (-1.201923e-14 4.247754e-15 3.1551805e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299965 estimated absolute RMS force accuracy = 1.663357e-05 estimated relative force accuracy = 1.1551375e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.001777434 -12.360443 1346136.8 1346136.8 1346136.8 0.035594199 0.034851332 0.018793441 -12.360443 1346136.8 1346136.8 1346136.8 0.035594199 0.034851332 0.018793441 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8979194e-06 -1.8974428e-06 -1.8974428e-06) to (5.8054632 5.8040053 5.8040053) with tilt (-1.201923e-14 4.247754e-15 3.1551805e-15) triclinic box = (-1.8979194e-06 -1.8979194e-06 -1.8974428e-06) to (5.8054632 5.8054632 5.8040053) with tilt (-1.201923e-14 4.247754e-15 3.1551805e-15) triclinic box = (-1.8979194e-06 -1.8979194e-06 -1.8979194e-06) to (5.8054632 5.8054632 5.8054632) with tilt (-1.201923e-14 4.247754e-15 3.1551805e-15) triclinic box = (-1.8979194e-06 -1.8979194e-06 -1.8979194e-06) to (5.8054632 5.8054632 5.8054632) with tilt (-1.2022249e-14 4.247754e-15 3.1551805e-15) triclinic box = (-1.8979194e-06 -1.8979194e-06 -1.8979194e-06) to (5.8054632 5.8054632 5.8054632) with tilt (-1.2022249e-14 4.248821e-15 3.1551805e-15) triclinic box = (-1.8979194e-06 -1.8979194e-06 -1.8979194e-06) to (5.8054632 5.8054632 5.8054632) with tilt (-1.2022249e-14 4.248821e-15 3.155973e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299708 estimated absolute RMS force accuracy = 1.6632e-05 estimated relative force accuracy = 1.1550285e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0017913953 -12.358291 1343561.9 1343562 1343562 0.050658468 0.014038158 0.047012479 -12.358291 1343561.9 1343562 1343562 0.050658468 0.014038158 0.047012479 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.898396e-06 -1.8979194e-06 -1.8979194e-06) to (5.8069212 5.8054632 5.8054632) with tilt (-1.2022249e-14 4.248821e-15 3.155973e-15) triclinic box = (-1.898396e-06 -1.898396e-06 -1.8979194e-06) to (5.8069212 5.8069212 5.8054632) with tilt (-1.2022249e-14 4.248821e-15 3.155973e-15) triclinic box = (-1.898396e-06 -1.898396e-06 -1.898396e-06) to (5.8069212 5.8069212 5.8069212) with tilt (-1.2022249e-14 4.248821e-15 3.155973e-15) triclinic box = (-1.898396e-06 -1.898396e-06 -1.898396e-06) to (5.8069212 5.8069212 5.8069212) with tilt (-1.2025268e-14 4.248821e-15 3.155973e-15) triclinic box = (-1.898396e-06 -1.898396e-06 -1.898396e-06) to (5.8069212 5.8069212 5.8069212) with tilt (-1.2025268e-14 4.249888e-15 3.155973e-15) triclinic box = (-1.898396e-06 -1.898396e-06 -1.898396e-06) to (5.8069212 5.8069212 5.8069212) with tilt (-1.2025268e-14 4.249888e-15 3.1567656e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299451 estimated absolute RMS force accuracy = 1.6630432e-05 estimated relative force accuracy = 1.1549196e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.001803844 -12.35615 1340991.7 1340991.7 1340991.6 0.0016114226 0.024987991 0.010294075 -12.35615 1340991.7 1340991.7 1340991.6 0.0016114226 0.024987991 0.010294075 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46420 ave 46420 max 46420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46420 Ave neighs/atom = 2321 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8988727e-06 -1.898396e-06 -1.898396e-06) to (5.8083791 5.8069212 5.8069212) with tilt (-1.2025268e-14 4.249888e-15 3.1567656e-15) triclinic box = (-1.8988727e-06 -1.8988727e-06 -1.898396e-06) to (5.8083791 5.8083791 5.8069212) with tilt (-1.2025268e-14 4.249888e-15 3.1567656e-15) triclinic box = (-1.8988727e-06 -1.8988727e-06 -1.8988727e-06) to (5.8083791 5.8083791 5.8083791) with tilt (-1.2025268e-14 4.249888e-15 3.1567656e-15) triclinic box = (-1.8988727e-06 -1.8988727e-06 -1.8988727e-06) to (5.8083791 5.8083791 5.8083791) with tilt (-1.2028287e-14 4.249888e-15 3.1567656e-15) triclinic box = (-1.8988727e-06 -1.8988727e-06 -1.8988727e-06) to (5.8083791 5.8083791 5.8083791) with tilt (-1.2028287e-14 4.250955e-15 3.1567656e-15) triclinic box = (-1.8988727e-06 -1.8988727e-06 -1.8988727e-06) to (5.8083791 5.8083791 5.8083791) with tilt (-1.2028287e-14 4.250955e-15 3.1575581e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299194 estimated absolute RMS force accuracy = 1.6628865e-05 estimated relative force accuracy = 1.1548108e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0018153419 -12.354009 1338426.2 1338426.2 1338426.2 -0.0032899367 0.0039131666 -0.025690519 -12.354009 1338426.2 1338426.2 1338426.2 -0.0032899367 0.0039131666 -0.025690519 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46228 ave 46228 max 46228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46228 Ave neighs/atom = 2311.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8993493e-06 -1.8988727e-06 -1.8988727e-06) to (5.809837 5.8083791 5.8083791) with tilt (-1.2028287e-14 4.250955e-15 3.1575581e-15) triclinic box = (-1.8993493e-06 -1.8993493e-06 -1.8988727e-06) to (5.809837 5.809837 5.8083791) with tilt (-1.2028287e-14 4.250955e-15 3.1575581e-15) triclinic box = (-1.8993493e-06 -1.8993493e-06 -1.8993493e-06) to (5.809837 5.809837 5.809837) with tilt (-1.2028287e-14 4.250955e-15 3.1575581e-15) triclinic box = (-1.8993493e-06 -1.8993493e-06 -1.8993493e-06) to (5.809837 5.809837 5.809837) with tilt (-1.2031306e-14 4.250955e-15 3.1575581e-15) triclinic box = (-1.8993493e-06 -1.8993493e-06 -1.8993493e-06) to (5.809837 5.809837 5.809837) with tilt (-1.2031306e-14 4.252022e-15 3.1575581e-15) triclinic box = (-1.8993493e-06 -1.8993493e-06 -1.8993493e-06) to (5.809837 5.809837 5.809837) with tilt (-1.2031306e-14 4.252022e-15 3.1583507e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298936 estimated absolute RMS force accuracy = 1.66273e-05 estimated relative force accuracy = 1.1547021e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0018296562 -12.351874 1335869.9 1335869.9 1335869.9 0.0040387113 0.010144762 -0.0084738629 -12.351874 1335869.9 1335869.9 1335869.9 0.0040387113 0.010144762 -0.0084738629 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46228 ave 46228 max 46228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46228 Ave neighs/atom = 2311.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.8998259e-06 -1.8993493e-06 -1.8993493e-06) to (5.811295 5.809837 5.809837) with tilt (-1.2031306e-14 4.252022e-15 3.1583507e-15) triclinic box = (-1.8998259e-06 -1.8998259e-06 -1.8993493e-06) to (5.811295 5.811295 5.809837) with tilt (-1.2031306e-14 4.252022e-15 3.1583507e-15) triclinic box = (-1.8998259e-06 -1.8998259e-06 -1.8998259e-06) to (5.811295 5.811295 5.811295) with tilt (-1.2031306e-14 4.252022e-15 3.1583507e-15) triclinic box = (-1.8998259e-06 -1.8998259e-06 -1.8998259e-06) to (5.811295 5.811295 5.811295) with tilt (-1.2034325e-14 4.252022e-15 3.1583507e-15) triclinic box = (-1.8998259e-06 -1.8998259e-06 -1.8998259e-06) to (5.811295 5.811295 5.811295) with tilt (-1.2034325e-14 4.2530891e-15 3.1583507e-15) triclinic box = (-1.8998259e-06 -1.8998259e-06 -1.8998259e-06) to (5.811295 5.811295 5.811295) with tilt (-1.2034325e-14 4.2530891e-15 3.1591433e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298679 estimated absolute RMS force accuracy = 1.6625736e-05 estimated relative force accuracy = 1.1545934e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0018434713 -12.349716 1333316.7 1333316.7 1333316.7 -0.0022724572 0.022830223 -0.015010894 -12.349716 1333316.7 1333316.7 1333316.7 -0.0022724572 0.022830223 -0.015010894 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46132 ave 46132 max 46132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46132 Ave neighs/atom = 2306.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9003025e-06 -1.8998259e-06 -1.8998259e-06) to (5.8127529 5.811295 5.811295) with tilt (-1.2034325e-14 4.2530891e-15 3.1591433e-15) triclinic box = (-1.9003025e-06 -1.9003025e-06 -1.8998259e-06) to (5.8127529 5.8127529 5.811295) with tilt (-1.2034325e-14 4.2530891e-15 3.1591433e-15) triclinic box = (-1.9003025e-06 -1.9003025e-06 -1.9003025e-06) to (5.8127529 5.8127529 5.8127529) with tilt (-1.2034325e-14 4.2530891e-15 3.1591433e-15) triclinic box = (-1.9003025e-06 -1.9003025e-06 -1.9003025e-06) to (5.8127529 5.8127529 5.8127529) with tilt (-1.2037344e-14 4.2530891e-15 3.1591433e-15) triclinic box = (-1.9003025e-06 -1.9003025e-06 -1.9003025e-06) to (5.8127529 5.8127529 5.8127529) with tilt (-1.2037344e-14 4.2541561e-15 3.1591433e-15) triclinic box = (-1.9003025e-06 -1.9003025e-06 -1.9003025e-06) to (5.8127529 5.8127529 5.8127529) with tilt (-1.2037344e-14 4.2541561e-15 3.1599358e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298422 estimated absolute RMS force accuracy = 1.6624173e-05 estimated relative force accuracy = 1.1544849e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0018557151 -12.34757 1330767.3 1330767.2 1330767.2 -0.0036037221 -0.012623453 -0.028735851 -12.34757 1330767.3 1330767.2 1330767.2 -0.0036037221 -0.012623453 -0.028735851 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45844 ave 45844 max 45844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45844 Ave neighs/atom = 2292.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9007792e-06 -1.9003025e-06 -1.9003025e-06) to (5.8142108 5.8127529 5.8127529) with tilt (-1.2037344e-14 4.2541561e-15 3.1599358e-15) triclinic box = (-1.9007792e-06 -1.9007792e-06 -1.9003025e-06) to (5.8142108 5.8142108 5.8127529) with tilt (-1.2037344e-14 4.2541561e-15 3.1599358e-15) triclinic box = (-1.9007792e-06 -1.9007792e-06 -1.9007792e-06) to (5.8142108 5.8142108 5.8142108) with tilt (-1.2037344e-14 4.2541561e-15 3.1599358e-15) triclinic box = (-1.9007792e-06 -1.9007792e-06 -1.9007792e-06) to (5.8142108 5.8142108 5.8142108) with tilt (-1.2040364e-14 4.2541561e-15 3.1599358e-15) triclinic box = (-1.9007792e-06 -1.9007792e-06 -1.9007792e-06) to (5.8142108 5.8142108 5.8142108) with tilt (-1.2040364e-14 4.2552231e-15 3.1599358e-15) triclinic box = (-1.9007792e-06 -1.9007792e-06 -1.9007792e-06) to (5.8142108 5.8142108 5.8142108) with tilt (-1.2040364e-14 4.2552231e-15 3.1607284e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298165 estimated absolute RMS force accuracy = 1.6622612e-05 estimated relative force accuracy = 1.1543765e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0018662683 -12.345433 1328222.8 1328222.8 1328222.8 -0.026700726 -0.038882434 -0.026620765 -12.345433 1328222.8 1328222.8 1328222.8 -0.026700726 -0.038882434 -0.026620765 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9012558e-06 -1.9007792e-06 -1.9007792e-06) to (5.8156687 5.8142108 5.8142108) with tilt (-1.2040364e-14 4.2552231e-15 3.1607284e-15) triclinic box = (-1.9012558e-06 -1.9012558e-06 -1.9007792e-06) to (5.8156687 5.8156687 5.8142108) with tilt (-1.2040364e-14 4.2552231e-15 3.1607284e-15) triclinic box = (-1.9012558e-06 -1.9012558e-06 -1.9012558e-06) to (5.8156687 5.8156687 5.8156687) with tilt (-1.2040364e-14 4.2552231e-15 3.1607284e-15) triclinic box = (-1.9012558e-06 -1.9012558e-06 -1.9012558e-06) to (5.8156687 5.8156687 5.8156687) with tilt (-1.2043383e-14 4.2552231e-15 3.1607284e-15) triclinic box = (-1.9012558e-06 -1.9012558e-06 -1.9012558e-06) to (5.8156687 5.8156687 5.8156687) with tilt (-1.2043383e-14 4.2562901e-15 3.1607284e-15) triclinic box = (-1.9012558e-06 -1.9012558e-06 -1.9012558e-06) to (5.8156687 5.8156687 5.8156687) with tilt (-1.2043383e-14 4.2562901e-15 3.1615209e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297908 estimated absolute RMS force accuracy = 1.6621052e-05 estimated relative force accuracy = 1.1542682e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0018810414 -12.343296 1325682.5 1325682.5 1325682.5 0.014195323 0.022190786 0.022983083 -12.343296 1325682.5 1325682.5 1325682.5 0.014195323 0.022190786 0.022983083 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9017324e-06 -1.9012558e-06 -1.9012558e-06) to (5.8171267 5.8156687 5.8156687) with tilt (-1.2043383e-14 4.2562901e-15 3.1615209e-15) triclinic box = (-1.9017324e-06 -1.9017324e-06 -1.9012558e-06) to (5.8171267 5.8171267 5.8156687) with tilt (-1.2043383e-14 4.2562901e-15 3.1615209e-15) triclinic box = (-1.9017324e-06 -1.9017324e-06 -1.9017324e-06) to (5.8171267 5.8171267 5.8171267) with tilt (-1.2043383e-14 4.2562901e-15 3.1615209e-15) triclinic box = (-1.9017324e-06 -1.9017324e-06 -1.9017324e-06) to (5.8171267 5.8171267 5.8171267) with tilt (-1.2046402e-14 4.2562901e-15 3.1615209e-15) triclinic box = (-1.9017324e-06 -1.9017324e-06 -1.9017324e-06) to (5.8171267 5.8171267 5.8171267) with tilt (-1.2046402e-14 4.2573571e-15 3.1615209e-15) triclinic box = (-1.9017324e-06 -1.9017324e-06 -1.9017324e-06) to (5.8171267 5.8171267 5.8171267) with tilt (-1.2046402e-14 4.2573571e-15 3.1623135e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297652 estimated absolute RMS force accuracy = 1.6619494e-05 estimated relative force accuracy = 1.15416e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0018933627 -12.341131 1323150.8 1323150.7 1323150.8 -0.0056622079 -0.018855152 -0.0068256657 -12.341131 1323150.8 1323150.7 1323150.8 -0.0056622079 -0.018855152 -0.0068256657 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.902209e-06 -1.9017324e-06 -1.9017324e-06) to (5.8185846 5.8171267 5.8171267) with tilt (-1.2046402e-14 4.2573571e-15 3.1623135e-15) triclinic box = (-1.902209e-06 -1.902209e-06 -1.9017324e-06) to (5.8185846 5.8185846 5.8171267) with tilt (-1.2046402e-14 4.2573571e-15 3.1623135e-15) triclinic box = (-1.902209e-06 -1.902209e-06 -1.902209e-06) to (5.8185846 5.8185846 5.8185846) with tilt (-1.2046402e-14 4.2573571e-15 3.1623135e-15) triclinic box = (-1.902209e-06 -1.902209e-06 -1.902209e-06) to (5.8185846 5.8185846 5.8185846) with tilt (-1.2049421e-14 4.2573571e-15 3.1623135e-15) triclinic box = (-1.902209e-06 -1.902209e-06 -1.902209e-06) to (5.8185846 5.8185846 5.8185846) with tilt (-1.2049421e-14 4.2584241e-15 3.1623135e-15) triclinic box = (-1.902209e-06 -1.902209e-06 -1.902209e-06) to (5.8185846 5.8185846 5.8185846) with tilt (-1.2049421e-14 4.2584241e-15 3.1631061e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297395 estimated absolute RMS force accuracy = 1.6617937e-05 estimated relative force accuracy = 1.1540519e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0019046899 -12.338992 1320621.6 1320621.6 1320621.6 -0.022804672 -0.0014710269 -0.012061641 -12.338992 1320621.6 1320621.6 1320621.6 -0.022804672 -0.0014710269 -0.012061641 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9026857e-06 -1.902209e-06 -1.902209e-06) to (5.8200425 5.8185846 5.8185846) with tilt (-1.2049421e-14 4.2584241e-15 3.1631061e-15) triclinic box = (-1.9026857e-06 -1.9026857e-06 -1.902209e-06) to (5.8200425 5.8200425 5.8185846) with tilt (-1.2049421e-14 4.2584241e-15 3.1631061e-15) triclinic box = (-1.9026857e-06 -1.9026857e-06 -1.9026857e-06) to (5.8200425 5.8200425 5.8200425) with tilt (-1.2049421e-14 4.2584241e-15 3.1631061e-15) triclinic box = (-1.9026857e-06 -1.9026857e-06 -1.9026857e-06) to (5.8200425 5.8200425 5.8200425) with tilt (-1.205244e-14 4.2584241e-15 3.1631061e-15) triclinic box = (-1.9026857e-06 -1.9026857e-06 -1.9026857e-06) to (5.8200425 5.8200425 5.8200425) with tilt (-1.205244e-14 4.2594911e-15 3.1631061e-15) triclinic box = (-1.9026857e-06 -1.9026857e-06 -1.9026857e-06) to (5.8200425 5.8200425 5.8200425) with tilt (-1.205244e-14 4.2594911e-15 3.1638986e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297138 estimated absolute RMS force accuracy = 1.6616382e-05 estimated relative force accuracy = 1.1539438e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.001916828 -12.336864 1318096.3 1318096.3 1318096.2 0.012798573 0.020995764 0.028975875 -12.336864 1318096.3 1318096.3 1318096.2 0.012798573 0.020995764 0.028975875 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9031623e-06 -1.9026857e-06 -1.9026857e-06) to (5.8215004 5.8200425 5.8200425) with tilt (-1.205244e-14 4.2594911e-15 3.1638986e-15) triclinic box = (-1.9031623e-06 -1.9031623e-06 -1.9026857e-06) to (5.8215004 5.8215004 5.8200425) with tilt (-1.205244e-14 4.2594911e-15 3.1638986e-15) triclinic box = (-1.9031623e-06 -1.9031623e-06 -1.9031623e-06) to (5.8215004 5.8215004 5.8215004) with tilt (-1.205244e-14 4.2594911e-15 3.1638986e-15) triclinic box = (-1.9031623e-06 -1.9031623e-06 -1.9031623e-06) to (5.8215004 5.8215004 5.8215004) with tilt (-1.2055459e-14 4.2594911e-15 3.1638986e-15) triclinic box = (-1.9031623e-06 -1.9031623e-06 -1.9031623e-06) to (5.8215004 5.8215004 5.8215004) with tilt (-1.2055459e-14 4.2605581e-15 3.1638986e-15) triclinic box = (-1.9031623e-06 -1.9031623e-06 -1.9031623e-06) to (5.8215004 5.8215004 5.8215004) with tilt (-1.2055459e-14 4.2605581e-15 3.1646912e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296881 estimated absolute RMS force accuracy = 1.6614828e-05 estimated relative force accuracy = 1.1538359e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0019310495 -12.334694 1315580.4 1315580.3 1315580.3 -0.0050878237 -0.040995074 -0.03935987 -12.334694 1315580.4 1315580.3 1315580.3 -0.0050878237 -0.040995074 -0.03935987 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9036389e-06 -1.9031623e-06 -1.9031623e-06) to (5.8229584 5.8215004 5.8215004) with tilt (-1.2055459e-14 4.2605581e-15 3.1646912e-15) triclinic box = (-1.9036389e-06 -1.9036389e-06 -1.9031623e-06) to (5.8229584 5.8229584 5.8215004) with tilt (-1.2055459e-14 4.2605581e-15 3.1646912e-15) triclinic box = (-1.9036389e-06 -1.9036389e-06 -1.9036389e-06) to (5.8229584 5.8229584 5.8229584) with tilt (-1.2055459e-14 4.2605581e-15 3.1646912e-15) triclinic box = (-1.9036389e-06 -1.9036389e-06 -1.9036389e-06) to (5.8229584 5.8229584 5.8229584) with tilt (-1.2058478e-14 4.2605581e-15 3.1646912e-15) triclinic box = (-1.9036389e-06 -1.9036389e-06 -1.9036389e-06) to (5.8229584 5.8229584 5.8229584) with tilt (-1.2058478e-14 4.2616251e-15 3.1646912e-15) triclinic box = (-1.9036389e-06 -1.9036389e-06 -1.9036389e-06) to (5.8229584 5.8229584 5.8229584) with tilt (-1.2058478e-14 4.2616251e-15 3.1654837e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296625 estimated absolute RMS force accuracy = 1.6613275e-05 estimated relative force accuracy = 1.1537281e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0019409539 -12.332543 1313072.2 1313072.2 1313072.2 0.025812089 0.02099746 0.020177901 -12.332543 1313072.2 1313072.2 1313072.2 0.025812089 0.02099746 0.020177901 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9041155e-06 -1.9036389e-06 -1.9036389e-06) to (5.8244163 5.8229584 5.8229584) with tilt (-1.2058478e-14 4.2616251e-15 3.1654837e-15) triclinic box = (-1.9041155e-06 -1.9041155e-06 -1.9036389e-06) to (5.8244163 5.8244163 5.8229584) with tilt (-1.2058478e-14 4.2616251e-15 3.1654837e-15) triclinic box = (-1.9041155e-06 -1.9041155e-06 -1.9041155e-06) to (5.8244163 5.8244163 5.8244163) with tilt (-1.2058478e-14 4.2616251e-15 3.1654837e-15) triclinic box = (-1.9041155e-06 -1.9041155e-06 -1.9041155e-06) to (5.8244163 5.8244163 5.8244163) with tilt (-1.2061498e-14 4.2616251e-15 3.1654837e-15) triclinic box = (-1.9041155e-06 -1.9041155e-06 -1.9041155e-06) to (5.8244163 5.8244163 5.8244163) with tilt (-1.2061498e-14 4.2626921e-15 3.1654837e-15) triclinic box = (-1.9041155e-06 -1.9041155e-06 -1.9041155e-06) to (5.8244163 5.8244163 5.8244163) with tilt (-1.2061498e-14 4.2626921e-15 3.1662763e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296368 estimated absolute RMS force accuracy = 1.6611724e-05 estimated relative force accuracy = 1.1536204e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0019534137 -12.330399 1310564.4 1310564.4 1310564.4 -0.0024381574 0.0056318796 -0.031165539 -12.330399 1310564.4 1310564.4 1310564.4 -0.0024381574 0.0056318796 -0.031165539 Loop time of 3.31e-07 on 1 procs for 0 steps with 20 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9045922e-06 -1.9041155e-06 -1.9041155e-06) to (5.8258742 5.8244163 5.8244163) with tilt (-1.2061498e-14 4.2626921e-15 3.1662763e-15) triclinic box = (-1.9045922e-06 -1.9045922e-06 -1.9041155e-06) to (5.8258742 5.8258742 5.8244163) with tilt (-1.2061498e-14 4.2626921e-15 3.1662763e-15) triclinic box = (-1.9045922e-06 -1.9045922e-06 -1.9045921e-06) to (5.8258742 5.8258742 5.8258742) with tilt (-1.2061498e-14 4.2626921e-15 3.1662763e-15) triclinic box = (-1.9045922e-06 -1.9045922e-06 -1.9045921e-06) to (5.8258742 5.8258742 5.8258742) with tilt (-1.2064517e-14 4.2626921e-15 3.1662763e-15) triclinic box = (-1.9045922e-06 -1.9045922e-06 -1.9045921e-06) to (5.8258742 5.8258742 5.8258742) with tilt (-1.2064517e-14 4.2637591e-15 3.1662763e-15) triclinic box = (-1.9045922e-06 -1.9045922e-06 -1.9045921e-06) to (5.8258742 5.8258742 5.8258742) with tilt (-1.2064517e-14 4.2637591e-15 3.1670689e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296112 estimated absolute RMS force accuracy = 1.6610174e-05 estimated relative force accuracy = 1.1535127e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0019661216 -12.328256 1308060.7 1308060.7 1308060.7 0.026775732 0.010374292 0.011118929 -12.328256 1308060.7 1308060.7 1308060.7 0.026775732 0.010374292 0.011118929 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9050688e-06 -1.9045922e-06 -1.9045921e-06) to (5.8273321 5.8258742 5.8258742) with tilt (-1.2064517e-14 4.2637591e-15 3.1670689e-15) triclinic box = (-1.9050688e-06 -1.9050688e-06 -1.9045921e-06) to (5.8273321 5.8273321 5.8258742) with tilt (-1.2064517e-14 4.2637591e-15 3.1670689e-15) triclinic box = (-1.9050688e-06 -1.9050688e-06 -1.9050688e-06) to (5.8273321 5.8273321 5.8273321) with tilt (-1.2064517e-14 4.2637591e-15 3.1670689e-15) triclinic box = (-1.9050688e-06 -1.9050688e-06 -1.9050688e-06) to (5.8273321 5.8273321 5.8273321) with tilt (-1.2067536e-14 4.2637591e-15 3.1670689e-15) triclinic box = (-1.9050688e-06 -1.9050688e-06 -1.9050688e-06) to (5.8273321 5.8273321 5.8273321) with tilt (-1.2067536e-14 4.2648261e-15 3.1670689e-15) triclinic box = (-1.9050688e-06 -1.9050688e-06 -1.9050688e-06) to (5.8273321 5.8273321 5.8273321) with tilt (-1.2067536e-14 4.2648261e-15 3.1678614e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295855 estimated absolute RMS force accuracy = 1.6608625e-05 estimated relative force accuracy = 1.1534052e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0019783343 -12.326096 1305563.7 1305563.7 1305563.6 -0.033879168 -0.0060721436 -0.023525111 -12.326096 1305563.7 1305563.7 1305563.6 -0.033879168 -0.0060721436 -0.023525111 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9055454e-06 -1.9050688e-06 -1.9050688e-06) to (5.8287901 5.8273321 5.8273321) with tilt (-1.2067536e-14 4.2648261e-15 3.1678614e-15) triclinic box = (-1.9055454e-06 -1.9055454e-06 -1.9050688e-06) to (5.8287901 5.8287901 5.8273321) with tilt (-1.2067536e-14 4.2648261e-15 3.1678614e-15) triclinic box = (-1.9055454e-06 -1.9055454e-06 -1.9055454e-06) to (5.8287901 5.8287901 5.8287901) with tilt (-1.2067536e-14 4.2648261e-15 3.1678614e-15) triclinic box = (-1.9055454e-06 -1.9055454e-06 -1.9055454e-06) to (5.8287901 5.8287901 5.8287901) with tilt (-1.2070555e-14 4.2648261e-15 3.1678614e-15) triclinic box = (-1.9055454e-06 -1.9055454e-06 -1.9055454e-06) to (5.8287901 5.8287901 5.8287901) with tilt (-1.2070555e-14 4.2658931e-15 3.1678614e-15) triclinic box = (-1.9055454e-06 -1.9055454e-06 -1.9055454e-06) to (5.8287901 5.8287901 5.8287901) with tilt (-1.2070555e-14 4.2658931e-15 3.168654e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295599 estimated absolute RMS force accuracy = 1.6607078e-05 estimated relative force accuracy = 1.1532978e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0019916245 -12.323944 1303072.1 1303072.1 1303072.1 0.021659437 -0.0036728004 0.020430499 -12.323944 1303072.1 1303072.1 1303072.1 0.021659437 -0.0036728004 0.020430499 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45652 ave 45652 max 45652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45652 Ave neighs/atom = 2282.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.906022e-06 -1.9055454e-06 -1.9055454e-06) to (5.830248 5.8287901 5.8287901) with tilt (-1.2070555e-14 4.2658931e-15 3.168654e-15) triclinic box = (-1.906022e-06 -1.906022e-06 -1.9055454e-06) to (5.830248 5.830248 5.8287901) with tilt (-1.2070555e-14 4.2658931e-15 3.168654e-15) triclinic box = (-1.906022e-06 -1.906022e-06 -1.906022e-06) to (5.830248 5.830248 5.830248) with tilt (-1.2070555e-14 4.2658931e-15 3.168654e-15) triclinic box = (-1.906022e-06 -1.906022e-06 -1.906022e-06) to (5.830248 5.830248 5.830248) with tilt (-1.2073574e-14 4.2658931e-15 3.168654e-15) triclinic box = (-1.906022e-06 -1.906022e-06 -1.906022e-06) to (5.830248 5.830248 5.830248) with tilt (-1.2073574e-14 4.2669601e-15 3.168654e-15) triclinic box = (-1.906022e-06 -1.906022e-06 -1.906022e-06) to (5.830248 5.830248 5.830248) with tilt (-1.2073574e-14 4.2669601e-15 3.1694465e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295343 estimated absolute RMS force accuracy = 1.6605533e-05 estimated relative force accuracy = 1.1531904e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0020039064 -12.321803 1300584.2 1300584.3 1300584.3 -0.0044464511 -0.026297981 -0.021688436 -12.321803 1300584.2 1300584.3 1300584.3 -0.0044464511 -0.026297981 -0.021688436 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9064987e-06 -1.906022e-06 -1.906022e-06) to (5.8317059 5.830248 5.830248) with tilt (-1.2073574e-14 4.2669601e-15 3.1694465e-15) triclinic box = (-1.9064987e-06 -1.9064987e-06 -1.906022e-06) to (5.8317059 5.8317059 5.830248) with tilt (-1.2073574e-14 4.2669601e-15 3.1694465e-15) triclinic box = (-1.9064987e-06 -1.9064987e-06 -1.9064986e-06) to (5.8317059 5.8317059 5.8317059) with tilt (-1.2073574e-14 4.2669601e-15 3.1694465e-15) triclinic box = (-1.9064987e-06 -1.9064987e-06 -1.9064986e-06) to (5.8317059 5.8317059 5.8317059) with tilt (-1.2076593e-14 4.2669601e-15 3.1694465e-15) triclinic box = (-1.9064987e-06 -1.9064987e-06 -1.9064986e-06) to (5.8317059 5.8317059 5.8317059) with tilt (-1.2076593e-14 4.2680271e-15 3.1694465e-15) triclinic box = (-1.9064987e-06 -1.9064987e-06 -1.9064986e-06) to (5.8317059 5.8317059 5.8317059) with tilt (-1.2076593e-14 4.2680271e-15 3.1702391e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295086 estimated absolute RMS force accuracy = 1.6603989e-05 estimated relative force accuracy = 1.1530832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0020166525 -12.31965 1298101.2 1298101.1 1298101.2 -0.014584382 0.023799308 0.023650229 -12.31965 1298101.2 1298101.1 1298101.2 -0.014584382 0.023799308 0.023650229 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9069753e-06 -1.9064987e-06 -1.9064986e-06) to (5.8331639 5.8317059 5.8317059) with tilt (-1.2076593e-14 4.2680271e-15 3.1702391e-15) triclinic box = (-1.9069753e-06 -1.9069753e-06 -1.9064986e-06) to (5.8331639 5.8331639 5.8317059) with tilt (-1.2076593e-14 4.2680271e-15 3.1702391e-15) triclinic box = (-1.9069753e-06 -1.9069753e-06 -1.9069753e-06) to (5.8331639 5.8331639 5.8331639) with tilt (-1.2076593e-14 4.2680271e-15 3.1702391e-15) triclinic box = (-1.9069753e-06 -1.9069753e-06 -1.9069753e-06) to (5.8331639 5.8331639 5.8331639) with tilt (-1.2079612e-14 4.2680271e-15 3.1702391e-15) triclinic box = (-1.9069753e-06 -1.9069753e-06 -1.9069753e-06) to (5.8331639 5.8331639 5.8331639) with tilt (-1.2079612e-14 4.2690942e-15 3.1702391e-15) triclinic box = (-1.9069753e-06 -1.9069753e-06 -1.9069753e-06) to (5.8331639 5.8331639 5.8331639) with tilt (-1.2079612e-14 4.2690942e-15 3.1710317e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829483 estimated absolute RMS force accuracy = 1.6602446e-05 estimated relative force accuracy = 1.152976e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0020278254 -12.317487 1295624.5 1295624.5 1295624.5 -0.024930546 -0.019958949 -0.023973738 -12.317487 1295624.5 1295624.5 1295624.5 -0.024930546 -0.019958949 -0.023973738 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9074519e-06 -1.9069753e-06 -1.9069753e-06) to (5.8346218 5.8331639 5.8331639) with tilt (-1.2079612e-14 4.2690942e-15 3.1710317e-15) triclinic box = (-1.9074519e-06 -1.9074519e-06 -1.9069753e-06) to (5.8346218 5.8346218 5.8331639) with tilt (-1.2079612e-14 4.2690942e-15 3.1710317e-15) triclinic box = (-1.9074519e-06 -1.9074519e-06 -1.9074519e-06) to (5.8346218 5.8346218 5.8346218) with tilt (-1.2079612e-14 4.2690942e-15 3.1710317e-15) triclinic box = (-1.9074519e-06 -1.9074519e-06 -1.9074519e-06) to (5.8346218 5.8346218 5.8346218) with tilt (-1.2082632e-14 4.2690942e-15 3.1710317e-15) triclinic box = (-1.9074519e-06 -1.9074519e-06 -1.9074519e-06) to (5.8346218 5.8346218 5.8346218) with tilt (-1.2082632e-14 4.2701612e-15 3.1710317e-15) triclinic box = (-1.9074519e-06 -1.9074519e-06 -1.9074519e-06) to (5.8346218 5.8346218 5.8346218) with tilt (-1.2082632e-14 4.2701612e-15 3.1718242e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294574 estimated absolute RMS force accuracy = 1.6600904e-05 estimated relative force accuracy = 1.152869e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0020412076 -12.315347 1293151.6 1293151.6 1293151.6 -0.04928495 -0.020064373 0.0034422663 -12.315347 1293151.6 1293151.6 1293151.6 -0.04928495 -0.020064373 0.0034422663 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 2263.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9079285e-06 -1.9074519e-06 -1.9074519e-06) to (5.8360797 5.8346218 5.8346218) with tilt (-1.2082632e-14 4.2701612e-15 3.1718242e-15) triclinic box = (-1.9079285e-06 -1.9079285e-06 -1.9074519e-06) to (5.8360797 5.8360797 5.8346218) with tilt (-1.2082632e-14 4.2701612e-15 3.1718242e-15) triclinic box = (-1.9079285e-06 -1.9079285e-06 -1.9079285e-06) to (5.8360797 5.8360797 5.8360797) with tilt (-1.2082632e-14 4.2701612e-15 3.1718242e-15) triclinic box = (-1.9079285e-06 -1.9079285e-06 -1.9079285e-06) to (5.8360797 5.8360797 5.8360797) with tilt (-1.2085651e-14 4.2701612e-15 3.1718242e-15) triclinic box = (-1.9079285e-06 -1.9079285e-06 -1.9079285e-06) to (5.8360797 5.8360797 5.8360797) with tilt (-1.2085651e-14 4.2712282e-15 3.1718242e-15) triclinic box = (-1.9079285e-06 -1.9079285e-06 -1.9079285e-06) to (5.8360797 5.8360797 5.8360797) with tilt (-1.2085651e-14 4.2712282e-15 3.1726168e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294318 estimated absolute RMS force accuracy = 1.6599364e-05 estimated relative force accuracy = 1.1527621e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0020534719 -12.313194 1290684.4 1290684.4 1290684.4 0.015493625 0.019778951 -0.00027161029 -12.313194 1290684.4 1290684.4 1290684.4 0.015493625 0.019778951 -0.00027161029 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 2263.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9084052e-06 -1.9079285e-06 -1.9079285e-06) to (5.8375376 5.8360797 5.8360797) with tilt (-1.2085651e-14 4.2712282e-15 3.1726168e-15) triclinic box = (-1.9084052e-06 -1.9084051e-06 -1.9079285e-06) to (5.8375376 5.8375376 5.8360797) with tilt (-1.2085651e-14 4.2712282e-15 3.1726168e-15) triclinic box = (-1.9084052e-06 -1.9084051e-06 -1.9084051e-06) to (5.8375376 5.8375376 5.8375376) with tilt (-1.2085651e-14 4.2712282e-15 3.1726168e-15) triclinic box = (-1.9084052e-06 -1.9084051e-06 -1.9084051e-06) to (5.8375376 5.8375376 5.8375376) with tilt (-1.208867e-14 4.2712282e-15 3.1726168e-15) triclinic box = (-1.9084052e-06 -1.9084051e-06 -1.9084051e-06) to (5.8375376 5.8375376 5.8375376) with tilt (-1.208867e-14 4.2722952e-15 3.1726168e-15) triclinic box = (-1.9084052e-06 -1.9084051e-06 -1.9084051e-06) to (5.8375376 5.8375376 5.8375376) with tilt (-1.208867e-14 4.2722952e-15 3.1734093e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294062 estimated absolute RMS force accuracy = 1.6597826e-05 estimated relative force accuracy = 1.1526552e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0020652128 -12.311035 1288222.6 1288222.5 1288222.6 0.003430962 0.0020930386 0.012086928 -12.311035 1288222.6 1288222.5 1288222.6 0.003430962 0.0020930386 0.012086928 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 2263.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9088818e-06 -1.9084051e-06 -1.9084051e-06) to (5.8389956 5.8375376 5.8375376) with tilt (-1.208867e-14 4.2722952e-15 3.1734093e-15) triclinic box = (-1.9088818e-06 -1.9088818e-06 -1.9084051e-06) to (5.8389956 5.8389956 5.8375376) with tilt (-1.208867e-14 4.2722952e-15 3.1734093e-15) triclinic box = (-1.9088818e-06 -1.9088818e-06 -1.9088818e-06) to (5.8389956 5.8389956 5.8389956) with tilt (-1.208867e-14 4.2722952e-15 3.1734093e-15) triclinic box = (-1.9088818e-06 -1.9088818e-06 -1.9088818e-06) to (5.8389956 5.8389956 5.8389956) with tilt (-1.2091689e-14 4.2722952e-15 3.1734093e-15) triclinic box = (-1.9088818e-06 -1.9088818e-06 -1.9088818e-06) to (5.8389956 5.8389956 5.8389956) with tilt (-1.2091689e-14 4.2733622e-15 3.1734093e-15) triclinic box = (-1.9088818e-06 -1.9088818e-06 -1.9088818e-06) to (5.8389956 5.8389956 5.8389956) with tilt (-1.2091689e-14 4.2733622e-15 3.1742019e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293806 estimated absolute RMS force accuracy = 1.6596289e-05 estimated relative force accuracy = 1.1525484e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0020788096 -12.308879 1285766.7 1285766.7 1285766.7 0.015238886 -0.0011240545 -0.0037907747 -12.308879 1285766.7 1285766.7 1285766.7 0.015238886 -0.0011240545 -0.0037907747 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 2263.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9093584e-06 -1.9088818e-06 -1.9088818e-06) to (5.8404535 5.8389956 5.8389956) with tilt (-1.2091689e-14 4.2733622e-15 3.1742019e-15) triclinic box = (-1.9093584e-06 -1.9093584e-06 -1.9088818e-06) to (5.8404535 5.8404535 5.8389956) with tilt (-1.2091689e-14 4.2733622e-15 3.1742019e-15) triclinic box = (-1.9093584e-06 -1.9093584e-06 -1.9093584e-06) to (5.8404535 5.8404535 5.8404535) with tilt (-1.2091689e-14 4.2733622e-15 3.1742019e-15) triclinic box = (-1.9093584e-06 -1.9093584e-06 -1.9093584e-06) to (5.8404535 5.8404535 5.8404535) with tilt (-1.2094708e-14 4.2733622e-15 3.1742019e-15) triclinic box = (-1.9093584e-06 -1.9093584e-06 -1.9093584e-06) to (5.8404535 5.8404535 5.8404535) with tilt (-1.2094708e-14 4.2744292e-15 3.1742019e-15) triclinic box = (-1.9093584e-06 -1.9093584e-06 -1.9093584e-06) to (5.8404535 5.8404535 5.8404535) with tilt (-1.2094708e-14 4.2744292e-15 3.1749945e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829355 estimated absolute RMS force accuracy = 1.6594753e-05 estimated relative force accuracy = 1.1524418e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0020918545 -12.306722 1283314.7 1283314.7 1283314.7 0.0027926189 -0.0088988586 -0.0045578676 -12.306722 1283314.7 1283314.7 1283314.7 0.0027926189 -0.0088988586 -0.0045578676 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.909835e-06 -1.9093584e-06 -1.9093584e-06) to (5.8419114 5.8404535 5.8404535) with tilt (-1.2094708e-14 4.2744292e-15 3.1749945e-15) triclinic box = (-1.909835e-06 -1.909835e-06 -1.9093584e-06) to (5.8419114 5.8419114 5.8404535) with tilt (-1.2094708e-14 4.2744292e-15 3.1749945e-15) triclinic box = (-1.909835e-06 -1.909835e-06 -1.909835e-06) to (5.8419114 5.8419114 5.8419114) with tilt (-1.2094708e-14 4.2744292e-15 3.1749945e-15) triclinic box = (-1.909835e-06 -1.909835e-06 -1.909835e-06) to (5.8419114 5.8419114 5.8419114) with tilt (-1.2097727e-14 4.2744292e-15 3.1749945e-15) triclinic box = (-1.909835e-06 -1.909835e-06 -1.909835e-06) to (5.8419114 5.8419114 5.8419114) with tilt (-1.2097727e-14 4.2754962e-15 3.1749945e-15) triclinic box = (-1.909835e-06 -1.909835e-06 -1.909835e-06) to (5.8419114 5.8419114 5.8419114) with tilt (-1.2097727e-14 4.2754962e-15 3.175787e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293294 estimated absolute RMS force accuracy = 1.6593218e-05 estimated relative force accuracy = 1.1523352e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0021039501 -12.304573 1280867.3 1280867.3 1280867.3 0.02960778 0.049311389 0.044696779 -12.304573 1280867.3 1280867.3 1280867.3 0.02960778 0.049311389 0.044696779 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9103116e-06 -1.909835e-06 -1.909835e-06) to (5.8433693 5.8419114 5.8419114) with tilt (-1.2097727e-14 4.2754962e-15 3.175787e-15) triclinic box = (-1.9103116e-06 -1.9103116e-06 -1.909835e-06) to (5.8433693 5.8433693 5.8419114) with tilt (-1.2097727e-14 4.2754962e-15 3.175787e-15) triclinic box = (-1.9103116e-06 -1.9103116e-06 -1.9103116e-06) to (5.8433693 5.8433693 5.8433693) with tilt (-1.2097727e-14 4.2754962e-15 3.175787e-15) triclinic box = (-1.9103116e-06 -1.9103116e-06 -1.9103116e-06) to (5.8433693 5.8433693 5.8433693) with tilt (-1.2100747e-14 4.2754962e-15 3.175787e-15) triclinic box = (-1.9103116e-06 -1.9103116e-06 -1.9103116e-06) to (5.8433693 5.8433693 5.8433693) with tilt (-1.2100747e-14 4.2765632e-15 3.175787e-15) triclinic box = (-1.9103116e-06 -1.9103116e-06 -1.9103116e-06) to (5.8433693 5.8433693 5.8433693) with tilt (-1.2100747e-14 4.2765632e-15 3.1765796e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293039 estimated absolute RMS force accuracy = 1.6591685e-05 estimated relative force accuracy = 1.1522288e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0021143653 -12.302411 1278425.3 1278425.3 1278425.2 -0.018702493 0.00068312947 -0.0033101573 -12.302411 1278425.3 1278425.3 1278425.2 -0.018702493 0.00068312947 -0.0033101573 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9107883e-06 -1.9103116e-06 -1.9103116e-06) to (5.8448273 5.8433693 5.8433693) with tilt (-1.2100747e-14 4.2765632e-15 3.1765796e-15) triclinic box = (-1.9107883e-06 -1.9107883e-06 -1.9103116e-06) to (5.8448273 5.8448273 5.8433693) with tilt (-1.2100747e-14 4.2765632e-15 3.1765796e-15) triclinic box = (-1.9107883e-06 -1.9107883e-06 -1.9107883e-06) to (5.8448273 5.8448273 5.8448273) with tilt (-1.2100747e-14 4.2765632e-15 3.1765796e-15) triclinic box = (-1.9107883e-06 -1.9107883e-06 -1.9107883e-06) to (5.8448273 5.8448273 5.8448273) with tilt (-1.2103766e-14 4.2765632e-15 3.1765796e-15) triclinic box = (-1.9107883e-06 -1.9107883e-06 -1.9107883e-06) to (5.8448273 5.8448273 5.8448273) with tilt (-1.2103766e-14 4.2776302e-15 3.1765796e-15) triclinic box = (-1.9107883e-06 -1.9107883e-06 -1.9107883e-06) to (5.8448273 5.8448273 5.8448273) with tilt (-1.2103766e-14 4.2776302e-15 3.1773721e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292783 estimated absolute RMS force accuracy = 1.6590153e-05 estimated relative force accuracy = 1.1521224e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0021290242 -12.300264 1275987.5 1275987.5 1275987.5 0.011387745 0.015131546 0.018174633 -12.300264 1275987.5 1275987.5 1275987.5 0.011387745 0.015131546 0.018174633 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9112649e-06 -1.9107883e-06 -1.9107883e-06) to (5.8462852 5.8448273 5.8448273) with tilt (-1.2103766e-14 4.2776302e-15 3.1773721e-15) triclinic box = (-1.9112649e-06 -1.9112649e-06 -1.9107883e-06) to (5.8462852 5.8462852 5.8448273) with tilt (-1.2103766e-14 4.2776302e-15 3.1773721e-15) triclinic box = (-1.9112649e-06 -1.9112649e-06 -1.9112649e-06) to (5.8462852 5.8462852 5.8462852) with tilt (-1.2103766e-14 4.2776302e-15 3.1773721e-15) triclinic box = (-1.9112649e-06 -1.9112649e-06 -1.9112649e-06) to (5.8462852 5.8462852 5.8462852) with tilt (-1.2106785e-14 4.2776302e-15 3.1773721e-15) triclinic box = (-1.9112649e-06 -1.9112649e-06 -1.9112649e-06) to (5.8462852 5.8462852 5.8462852) with tilt (-1.2106785e-14 4.2786972e-15 3.1773721e-15) triclinic box = (-1.9112649e-06 -1.9112649e-06 -1.9112649e-06) to (5.8462852 5.8462852 5.8462852) with tilt (-1.2106785e-14 4.2786972e-15 3.1781647e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292527 estimated absolute RMS force accuracy = 1.6588623e-05 estimated relative force accuracy = 1.1520161e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0021408851 -12.298101 1273556.7 1273556.7 1273556.7 0.036462892 0.039974961 0.022140288 -12.298101 1273556.7 1273556.7 1273556.7 0.036462892 0.039974961 0.022140288 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9117415e-06 -1.9112649e-06 -1.9112649e-06) to (5.8477431 5.8462852 5.8462852) with tilt (-1.2106785e-14 4.2786972e-15 3.1781647e-15) triclinic box = (-1.9117415e-06 -1.9117415e-06 -1.9112649e-06) to (5.8477431 5.8477431 5.8462852) with tilt (-1.2106785e-14 4.2786972e-15 3.1781647e-15) triclinic box = (-1.9117415e-06 -1.9117415e-06 -1.9117415e-06) to (5.8477431 5.8477431 5.8477431) with tilt (-1.2106785e-14 4.2786972e-15 3.1781647e-15) triclinic box = (-1.9117415e-06 -1.9117415e-06 -1.9117415e-06) to (5.8477431 5.8477431 5.8477431) with tilt (-1.2109804e-14 4.2786972e-15 3.1781647e-15) triclinic box = (-1.9117415e-06 -1.9117415e-06 -1.9117415e-06) to (5.8477431 5.8477431 5.8477431) with tilt (-1.2109804e-14 4.2797642e-15 3.1781647e-15) triclinic box = (-1.9117415e-06 -1.9117415e-06 -1.9117415e-06) to (5.8477431 5.8477431 5.8477431) with tilt (-1.2109804e-14 4.2797642e-15 3.1789572e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292272 estimated absolute RMS force accuracy = 1.6587094e-05 estimated relative force accuracy = 1.1519099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0021513478 -12.295946 1271129.6 1271129.6 1271129.6 0.0055476972 0.0098534219 0.0067163983 -12.295946 1271129.6 1271129.6 1271129.6 0.0055476972 0.0098534219 0.0067163983 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9122181e-06 -1.9117415e-06 -1.9117415e-06) to (5.849201 5.8477431 5.8477431) with tilt (-1.2109804e-14 4.2797642e-15 3.1789572e-15) triclinic box = (-1.9122181e-06 -1.9122181e-06 -1.9117415e-06) to (5.849201 5.849201 5.8477431) with tilt (-1.2109804e-14 4.2797642e-15 3.1789572e-15) triclinic box = (-1.9122181e-06 -1.9122181e-06 -1.9122181e-06) to (5.849201 5.849201 5.849201) with tilt (-1.2109804e-14 4.2797642e-15 3.1789572e-15) triclinic box = (-1.9122181e-06 -1.9122181e-06 -1.9122181e-06) to (5.849201 5.849201 5.849201) with tilt (-1.2112823e-14 4.2797642e-15 3.1789572e-15) triclinic box = (-1.9122181e-06 -1.9122181e-06 -1.9122181e-06) to (5.849201 5.849201 5.849201) with tilt (-1.2112823e-14 4.2808312e-15 3.1789572e-15) triclinic box = (-1.9122181e-06 -1.9122181e-06 -1.9122181e-06) to (5.849201 5.849201 5.849201) with tilt (-1.2112823e-14 4.2808312e-15 3.1797498e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292016 estimated absolute RMS force accuracy = 1.6585567e-05 estimated relative force accuracy = 1.1518039e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0021665717 -12.293788 1268710 1268710 1268710 0.030663447 -0.0058790958 -0.0081834357 -12.293788 1268710 1268710 1268710 0.030663447 -0.0058790958 -0.0081834357 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9126948e-06 -1.9122181e-06 -1.9122181e-06) to (5.850659 5.849201 5.849201) with tilt (-1.2112823e-14 4.2808312e-15 3.1797498e-15) triclinic box = (-1.9126948e-06 -1.9126948e-06 -1.9122181e-06) to (5.850659 5.850659 5.849201) with tilt (-1.2112823e-14 4.2808312e-15 3.1797498e-15) triclinic box = (-1.9126948e-06 -1.9126948e-06 -1.9126948e-06) to (5.850659 5.850659 5.850659) with tilt (-1.2112823e-14 4.2808312e-15 3.1797498e-15) triclinic box = (-1.9126948e-06 -1.9126948e-06 -1.9126948e-06) to (5.850659 5.850659 5.850659) with tilt (-1.2115842e-14 4.2808312e-15 3.1797498e-15) triclinic box = (-1.9126948e-06 -1.9126948e-06 -1.9126948e-06) to (5.850659 5.850659 5.850659) with tilt (-1.2115842e-14 4.2818982e-15 3.1797498e-15) triclinic box = (-1.9126948e-06 -1.9126948e-06 -1.9126948e-06) to (5.850659 5.850659 5.850659) with tilt (-1.2115842e-14 4.2818982e-15 3.1805424e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291761 estimated absolute RMS force accuracy = 1.6584041e-05 estimated relative force accuracy = 1.1516979e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0021800112 -12.291623 1266294.1 1266294.1 1266294.1 0.0081179614 0.0081736578 -0.00047397981 -12.291623 1266294.1 1266294.1 1266294.1 0.0081179614 0.0081736578 -0.00047397981 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45076 ave 45076 max 45076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45076 Ave neighs/atom = 2253.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9131714e-06 -1.9126948e-06 -1.9126948e-06) to (5.8521169 5.850659 5.850659) with tilt (-1.2115842e-14 4.2818982e-15 3.1805424e-15) triclinic box = (-1.9131714e-06 -1.9131714e-06 -1.9126948e-06) to (5.8521169 5.8521169 5.850659) with tilt (-1.2115842e-14 4.2818982e-15 3.1805424e-15) triclinic box = (-1.9131714e-06 -1.9131714e-06 -1.9131714e-06) to (5.8521169 5.8521169 5.8521169) with tilt (-1.2115842e-14 4.2818982e-15 3.1805424e-15) triclinic box = (-1.9131714e-06 -1.9131714e-06 -1.9131714e-06) to (5.8521169 5.8521169 5.8521169) with tilt (-1.2118861e-14 4.2818982e-15 3.1805424e-15) triclinic box = (-1.9131714e-06 -1.9131714e-06 -1.9131714e-06) to (5.8521169 5.8521169 5.8521169) with tilt (-1.2118861e-14 4.2829652e-15 3.1805424e-15) triclinic box = (-1.9131714e-06 -1.9131714e-06 -1.9131714e-06) to (5.8521169 5.8521169 5.8521169) with tilt (-1.2118861e-14 4.2829652e-15 3.1813349e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291505 estimated absolute RMS force accuracy = 1.6582516e-05 estimated relative force accuracy = 1.151592e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0021899487 -12.289475 1263880.8 1263880.9 1263880.9 -0.023698305 -0.0072848314 -0.018112211 -12.289475 1263880.8 1263880.9 1263880.9 -0.023698305 -0.0072848314 -0.018112211 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45076 ave 45076 max 45076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45076 Ave neighs/atom = 2253.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.913648e-06 -1.9131714e-06 -1.9131714e-06) to (5.8535748 5.8521169 5.8521169) with tilt (-1.2118861e-14 4.2829652e-15 3.1813349e-15) triclinic box = (-1.913648e-06 -1.913648e-06 -1.9131714e-06) to (5.8535748 5.8535748 5.8521169) with tilt (-1.2118861e-14 4.2829652e-15 3.1813349e-15) triclinic box = (-1.913648e-06 -1.913648e-06 -1.913648e-06) to (5.8535748 5.8535748 5.8535748) with tilt (-1.2118861e-14 4.2829652e-15 3.1813349e-15) triclinic box = (-1.913648e-06 -1.913648e-06 -1.913648e-06) to (5.8535748 5.8535748 5.8535748) with tilt (-1.2121881e-14 4.2829652e-15 3.1813349e-15) triclinic box = (-1.913648e-06 -1.913648e-06 -1.913648e-06) to (5.8535748 5.8535748 5.8535748) with tilt (-1.2121881e-14 4.2840322e-15 3.1813349e-15) triclinic box = (-1.913648e-06 -1.913648e-06 -1.913648e-06) to (5.8535748 5.8535748 5.8535748) with tilt (-1.2121881e-14 4.2840322e-15 3.1821275e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829125 estimated absolute RMS force accuracy = 1.6580993e-05 estimated relative force accuracy = 1.1514862e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.002202895 -12.287311 1261474.4 1261474.5 1261474.5 0.058553591 0.036788832 0.046405124 -12.287311 1261474.4 1261474.5 1261474.5 0.058553591 0.036788832 0.046405124 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44980 ave 44980 max 44980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44980 Ave neighs/atom = 2249 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9141246e-06 -1.913648e-06 -1.913648e-06) to (5.8550327 5.8535748 5.8535748) with tilt (-1.2121881e-14 4.2840322e-15 3.1821275e-15) triclinic box = (-1.9141246e-06 -1.9141246e-06 -1.913648e-06) to (5.8550327 5.8550327 5.8535748) with tilt (-1.2121881e-14 4.2840322e-15 3.1821275e-15) triclinic box = (-1.9141246e-06 -1.9141246e-06 -1.9141246e-06) to (5.8550327 5.8550327 5.8550327) with tilt (-1.2121881e-14 4.2840322e-15 3.1821275e-15) triclinic box = (-1.9141246e-06 -1.9141246e-06 -1.9141246e-06) to (5.8550327 5.8550327 5.8550327) with tilt (-1.21249e-14 4.2840322e-15 3.1821275e-15) triclinic box = (-1.9141246e-06 -1.9141246e-06 -1.9141246e-06) to (5.8550327 5.8550327 5.8550327) with tilt (-1.21249e-14 4.2850993e-15 3.1821275e-15) triclinic box = (-1.9141246e-06 -1.9141246e-06 -1.9141246e-06) to (5.8550327 5.8550327 5.8550327) with tilt (-1.21249e-14 4.2850993e-15 3.18292e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18290995 estimated absolute RMS force accuracy = 1.6579471e-05 estimated relative force accuracy = 1.1513805e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.002217183 -12.285147 1259073 1259073 1259073 -0.02418061 0.0096535345 -0.015525831 -12.285147 1259073 1259073 1259073 -0.02418061 0.0096535345 -0.015525831 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44980 ave 44980 max 44980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44980 Ave neighs/atom = 2249 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9146013e-06 -1.9141246e-06 -1.9141246e-06) to (5.8564907 5.8550327 5.8550327) with tilt (-1.21249e-14 4.2850993e-15 3.18292e-15) triclinic box = (-1.9146013e-06 -1.9146013e-06 -1.9141246e-06) to (5.8564907 5.8564907 5.8550327) with tilt (-1.21249e-14 4.2850993e-15 3.18292e-15) triclinic box = (-1.9146013e-06 -1.9146013e-06 -1.9146013e-06) to (5.8564907 5.8564907 5.8564907) with tilt (-1.21249e-14 4.2850993e-15 3.18292e-15) triclinic box = (-1.9146013e-06 -1.9146013e-06 -1.9146013e-06) to (5.8564907 5.8564907 5.8564907) with tilt (-1.2127919e-14 4.2850993e-15 3.18292e-15) triclinic box = (-1.9146013e-06 -1.9146013e-06 -1.9146013e-06) to (5.8564907 5.8564907 5.8564907) with tilt (-1.2127919e-14 4.2861663e-15 3.18292e-15) triclinic box = (-1.9146013e-06 -1.9146013e-06 -1.9146013e-06) to (5.8564907 5.8564907 5.8564907) with tilt (-1.2127919e-14 4.2861663e-15 3.1837126e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18290739 estimated absolute RMS force accuracy = 1.657795e-05 estimated relative force accuracy = 1.1512749e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0022284077 -12.282984 1256675.7 1256675.7 1256675.7 -0.020911949 -0.02143455 -0.013525991 -12.282984 1256675.7 1256675.7 1256675.7 -0.020911949 -0.02143455 -0.013525991 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9150779e-06 -1.9146013e-06 -1.9146013e-06) to (5.8579486 5.8564907 5.8564907) with tilt (-1.2127919e-14 4.2861663e-15 3.1837126e-15) triclinic box = (-1.9150779e-06 -1.9150779e-06 -1.9146013e-06) to (5.8579486 5.8579486 5.8564907) with tilt (-1.2127919e-14 4.2861663e-15 3.1837126e-15) triclinic box = (-1.9150779e-06 -1.9150779e-06 -1.9150779e-06) to (5.8579486 5.8579486 5.8579486) with tilt (-1.2127919e-14 4.2861663e-15 3.1837126e-15) triclinic box = (-1.9150779e-06 -1.9150779e-06 -1.9150779e-06) to (5.8579486 5.8579486 5.8579486) with tilt (-1.2130938e-14 4.2861663e-15 3.1837126e-15) triclinic box = (-1.9150779e-06 -1.9150779e-06 -1.9150779e-06) to (5.8579486 5.8579486 5.8579486) with tilt (-1.2130938e-14 4.2872333e-15 3.1837126e-15) triclinic box = (-1.9150779e-06 -1.9150779e-06 -1.9150779e-06) to (5.8579486 5.8579486 5.8579486) with tilt (-1.2130938e-14 4.2872333e-15 3.1845052e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18290484 estimated absolute RMS force accuracy = 1.6576431e-05 estimated relative force accuracy = 1.1511694e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0022406543 -12.280838 1254282.4 1254282.4 1254282.4 -0.029280437 0.019384617 -0.0093952521 -12.280838 1254282.4 1254282.4 1254282.4 -0.029280437 0.019384617 -0.0093952521 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9155545e-06 -1.9150779e-06 -1.9150779e-06) to (5.8594065 5.8579486 5.8579486) with tilt (-1.2130938e-14 4.2872333e-15 3.1845052e-15) triclinic box = (-1.9155545e-06 -1.9155545e-06 -1.9150779e-06) to (5.8594065 5.8594065 5.8579486) with tilt (-1.2130938e-14 4.2872333e-15 3.1845052e-15) triclinic box = (-1.9155545e-06 -1.9155545e-06 -1.9155545e-06) to (5.8594065 5.8594065 5.8594065) with tilt (-1.2130938e-14 4.2872333e-15 3.1845052e-15) triclinic box = (-1.9155545e-06 -1.9155545e-06 -1.9155545e-06) to (5.8594065 5.8594065 5.8594065) with tilt (-1.2133957e-14 4.2872333e-15 3.1845052e-15) triclinic box = (-1.9155545e-06 -1.9155545e-06 -1.9155545e-06) to (5.8594065 5.8594065 5.8594065) with tilt (-1.2133957e-14 4.2883003e-15 3.1845052e-15) triclinic box = (-1.9155545e-06 -1.9155545e-06 -1.9155545e-06) to (5.8594065 5.8594065 5.8594065) with tilt (-1.2133957e-14 4.2883003e-15 3.1852977e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18290229 estimated absolute RMS force accuracy = 1.6574913e-05 estimated relative force accuracy = 1.151064e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.002253586 -12.278667 1251895.9 1251895.9 1251895.9 0.012107079 0.051160199 0.023100157 -12.278667 1251895.9 1251895.9 1251895.9 0.012107079 0.051160199 0.023100157 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9160311e-06 -1.9155545e-06 -1.9155545e-06) to (5.8608645 5.8594065 5.8594065) with tilt (-1.2133957e-14 4.2883003e-15 3.1852977e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9155545e-06) to (5.8608645 5.8608645 5.8594065) with tilt (-1.2133957e-14 4.2883003e-15 3.1852977e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2133957e-14 4.2883003e-15 3.1852977e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2883003e-15 3.1852977e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1852977e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289974 estimated absolute RMS force accuracy = 1.6573396e-05 estimated relative force accuracy = 1.1509587e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0022665357 -12.276503 1249513.3 1249513.3 1249513.3 0.0039490284 -0.0049059593 0.0069066429 -12.276503 1249513.3 1249513.3 1249513.3 0.0039490284 -0.0049059593 0.0069066429 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1249513.310184631031 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289974 estimated absolute RMS force accuracy = 1.6573396e-05 estimated relative force accuracy = 1.1509587e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 650 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0 -12.276503 1249513.3 1249513.3 1249513.3 0.0039489522 -0.0049058839 0.0069067188 -12.276503 1249513.3 1249513.3 1249513.3 0.0039489522 -0.0049058839 0.0069067188 651 0 -12.276503 1249513.3 1249513.3 1249513.3 0.0039489521 -0.004905884 0.0069067176 -12.276503 1249513.3 1249513.3 1249513.3 0.0039489521 -0.004905884 0.0069067176 Loop time of 0.0307124 on 1 procs for 1 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.2765033490458 -12.2765033490458 -12.2765033490457 Force two-norm initial, final = 271.94221 271.94221 Force max component initial, final = 157.00591 157.00591 Final line search alpha, max atom move = 2.4296521e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0268 | 0.0268 | 0.0268 | 0.0 | 87.26 Bond | 6.056e-06 | 6.056e-06 | 6.056e-06 | 0.0 | 0.02 Kspace | 9.4549e-05 | 9.4549e-05 | 9.4549e-05 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016369 | 0.0016369 | 0.0016369 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.536e-06 | 3.536e-06 | 3.536e-06 | 0.0 | 0.01 Other | | 0.002171 | | | 7.07 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289974 estimated absolute RMS force accuracy = 1.6573396e-05 estimated relative force accuracy = 1.1509587e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 651 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 651 0.0022665491 -12.276503 1249513.3 1249513.3 1249513.3 0.0039489675 -0.0049058816 0.0069067254 -12.276503 1249513.3 1249513.3 1249513.3 0.0039489675 -0.0049058816 0.0069067254 659 0.001987282 -12.276503 1249513.3 1249513.3 1249513.3 -0.0027653045 0.0072460276 0.0093398812 -12.276503 1249513.3 1249513.3 1249513.3 -0.0027653045 0.0072460276 0.0093398812 Loop time of 0.014062 on 1 procs for 8 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.2765033490458 -12.2765037784702 -12.2765032143536 Force two-norm initial, final = 0.011114871 0.0097718495 Force max component initial, final = 0.0022665491 0.001987282 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013109 | 0.013109 | 0.013109 | 0.0 | 93.22 Bond | 2.426e-06 | 2.426e-06 | 2.426e-06 | 0.0 | 0.02 Kspace | 4.4192e-05 | 4.4192e-05 | 4.4192e-05 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081352 | 0.00081352 | 0.00081352 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.321e-05 | | | 0.66 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 37 =========================== Changing box ... triclinic box = (-1.906451e-06 -1.9160311e-06 -1.9160311e-06) to (5.8315601 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.906451e-06 -1.906451e-06 -1.9160311e-06) to (5.8315601 5.8315601 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.906451e-06 -1.906451e-06 -1.906451e-06) to (5.8315601 5.8315601 5.8315601) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.906451e-06 -1.906451e-06 -1.906451e-06) to (5.8315601 5.8315601 5.8315601) with tilt (-1.2076291e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.906451e-06 -1.906451e-06 -1.906451e-06) to (5.8315601 5.8315601 5.8315601) with tilt (-1.2076291e-14 4.2679204e-15 3.1860903e-15) triclinic box = (-1.906451e-06 -1.906451e-06 -1.906451e-06) to (5.8315601 5.8315601 5.8315601) with tilt (-1.2076291e-14 4.2679204e-15 3.1701598e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295112 estimated absolute RMS force accuracy = 1.6604143e-05 estimated relative force accuracy = 1.1530939e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0017379102 -12.319868 1298349 1298349 1298349 -0.00075433094 0.00015342307 -0.018542031 -12.319868 1298349 1298349 1298349 -0.00075433094 0.00015342307 -0.018542031 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.90693e-06 -1.906451e-06 -1.906451e-06) to (5.8330253 5.8315601 5.8315601) with tilt (-1.2076291e-14 4.2679204e-15 3.1701598e-15) triclinic box = (-1.90693e-06 -1.90693e-06 -1.906451e-06) to (5.8330253 5.8330253 5.8315601) with tilt (-1.2076291e-14 4.2679204e-15 3.1701598e-15) triclinic box = (-1.90693e-06 -1.90693e-06 -1.90693e-06) to (5.8330253 5.8330253 5.8330253) with tilt (-1.2076291e-14 4.2679204e-15 3.1701598e-15) triclinic box = (-1.90693e-06 -1.90693e-06 -1.90693e-06) to (5.8330253 5.8330253 5.8330253) with tilt (-1.2079326e-14 4.2679204e-15 3.1701598e-15) triclinic box = (-1.90693e-06 -1.90693e-06 -1.90693e-06) to (5.8330253 5.8330253 5.8330253) with tilt (-1.2079326e-14 4.2689928e-15 3.1701598e-15) triclinic box = (-1.90693e-06 -1.90693e-06 -1.90693e-06) to (5.8330253 5.8330253 5.8330253) with tilt (-1.2079326e-14 4.2689928e-15 3.1709564e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294855 estimated absolute RMS force accuracy = 1.6602592e-05 estimated relative force accuracy = 1.1529862e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0017489828 -12.317692 1295859.5 1295859.5 1295859.5 0.020388398 -0.0014390918 0.027862518 -12.317692 1295859.5 1295859.5 1295859.5 0.020388398 -0.0014390918 0.027862518 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45556 ave 45556 max 45556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45556 Ave neighs/atom = 2277.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.907409e-06 -1.90693e-06 -1.90693e-06) to (5.8344906 5.8330253 5.8330253) with tilt (-1.2079326e-14 4.2689928e-15 3.1709564e-15) triclinic box = (-1.907409e-06 -1.907409e-06 -1.90693e-06) to (5.8344906 5.8344906 5.8330253) with tilt (-1.2079326e-14 4.2689928e-15 3.1709564e-15) triclinic box = (-1.907409e-06 -1.907409e-06 -1.907409e-06) to (5.8344906 5.8344906 5.8344906) with tilt (-1.2079326e-14 4.2689928e-15 3.1709564e-15) triclinic box = (-1.907409e-06 -1.907409e-06 -1.907409e-06) to (5.8344906 5.8344906 5.8344906) with tilt (-1.208236e-14 4.2689928e-15 3.1709564e-15) triclinic box = (-1.907409e-06 -1.907409e-06 -1.907409e-06) to (5.8344906 5.8344906 5.8344906) with tilt (-1.208236e-14 4.2700651e-15 3.1709564e-15) triclinic box = (-1.907409e-06 -1.907409e-06 -1.907409e-06) to (5.8344906 5.8344906 5.8344906) with tilt (-1.208236e-14 4.2700651e-15 3.1717529e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294597 estimated absolute RMS force accuracy = 1.6601043e-05 estimated relative force accuracy = 1.1528786e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.001761957 -12.315539 1293374.2 1293374.2 1293374.2 0.002471781 0.015280239 0.019410201 -12.315539 1293374.2 1293374.2 1293374.2 0.002471781 0.015280239 0.019410201 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 2263.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.907888e-06 -1.907409e-06 -1.907409e-06) to (5.8359558 5.8344906 5.8344906) with tilt (-1.208236e-14 4.2700651e-15 3.1717529e-15) triclinic box = (-1.907888e-06 -1.907888e-06 -1.907409e-06) to (5.8359558 5.8359558 5.8344906) with tilt (-1.208236e-14 4.2700651e-15 3.1717529e-15) triclinic box = (-1.907888e-06 -1.907888e-06 -1.907888e-06) to (5.8359558 5.8359558 5.8359558) with tilt (-1.208236e-14 4.2700651e-15 3.1717529e-15) triclinic box = (-1.907888e-06 -1.907888e-06 -1.907888e-06) to (5.8359558 5.8359558 5.8359558) with tilt (-1.2085394e-14 4.2700651e-15 3.1717529e-15) triclinic box = (-1.907888e-06 -1.907888e-06 -1.907888e-06) to (5.8359558 5.8359558 5.8359558) with tilt (-1.2085394e-14 4.2711375e-15 3.1717529e-15) triclinic box = (-1.907888e-06 -1.907888e-06 -1.907888e-06) to (5.8359558 5.8359558 5.8359558) with tilt (-1.2085394e-14 4.2711375e-15 3.1725494e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829434 estimated absolute RMS force accuracy = 1.6599495e-05 estimated relative force accuracy = 1.1527711e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0017747117 -12.313377 1290894 1290894 1290894 -0.0076069146 -0.0012692842 0.0056465345 -12.313377 1290894 1290894 1290894 -0.0076069146 -0.0012692842 0.0056465345 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 2263.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.908367e-06 -1.907888e-06 -1.907888e-06) to (5.837421 5.8359558 5.8359558) with tilt (-1.2085394e-14 4.2711375e-15 3.1725494e-15) triclinic box = (-1.908367e-06 -1.908367e-06 -1.907888e-06) to (5.837421 5.837421 5.8359558) with tilt (-1.2085394e-14 4.2711375e-15 3.1725494e-15) triclinic box = (-1.908367e-06 -1.908367e-06 -1.908367e-06) to (5.837421 5.837421 5.837421) with tilt (-1.2085394e-14 4.2711375e-15 3.1725494e-15) triclinic box = (-1.908367e-06 -1.908367e-06 -1.908367e-06) to (5.837421 5.837421 5.837421) with tilt (-1.2088428e-14 4.2711375e-15 3.1725494e-15) triclinic box = (-1.908367e-06 -1.908367e-06 -1.908367e-06) to (5.837421 5.837421 5.837421) with tilt (-1.2088428e-14 4.2722098e-15 3.1725494e-15) triclinic box = (-1.908367e-06 -1.908367e-06 -1.908367e-06) to (5.837421 5.837421 5.837421) with tilt (-1.2088428e-14 4.2722098e-15 3.1733459e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294083 estimated absolute RMS force accuracy = 1.6597949e-05 estimated relative force accuracy = 1.1526637e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0017865209 -12.311208 1288419.3 1288419.3 1288419.3 0.013320141 -0.0039705158 0.0045638691 -12.311208 1288419.3 1288419.3 1288419.3 0.013320141 -0.0039705158 0.0045638691 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 2263.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.908846e-06 -1.908367e-06 -1.908367e-06) to (5.8388862 5.837421 5.837421) with tilt (-1.2088428e-14 4.2722098e-15 3.1733459e-15) triclinic box = (-1.908846e-06 -1.908846e-06 -1.908367e-06) to (5.8388862 5.8388862 5.837421) with tilt (-1.2088428e-14 4.2722098e-15 3.1733459e-15) triclinic box = (-1.908846e-06 -1.908846e-06 -1.908846e-06) to (5.8388862 5.8388862 5.8388862) with tilt (-1.2088428e-14 4.2722098e-15 3.1733459e-15) triclinic box = (-1.908846e-06 -1.908846e-06 -1.908846e-06) to (5.8388862 5.8388862 5.8388862) with tilt (-1.2091463e-14 4.2722098e-15 3.1733459e-15) triclinic box = (-1.908846e-06 -1.908846e-06 -1.908846e-06) to (5.8388862 5.8388862 5.8388862) with tilt (-1.2091463e-14 4.2732822e-15 3.1733459e-15) triclinic box = (-1.908846e-06 -1.908846e-06 -1.908846e-06) to (5.8388862 5.8388862 5.8388862) with tilt (-1.2091463e-14 4.2732822e-15 3.1741424e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293825 estimated absolute RMS force accuracy = 1.6596404e-05 estimated relative force accuracy = 1.1525565e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0017997517 -12.30904 1285950.9 1285950.9 1285950.9 0.0065588532 0.021165215 0.0074934663 -12.30904 1285950.9 1285950.9 1285950.9 0.0065588532 0.021165215 0.0074934663 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 2263.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.909325e-06 -1.908846e-06 -1.908846e-06) to (5.8403514 5.8388862 5.8388862) with tilt (-1.2091463e-14 4.2732822e-15 3.1741424e-15) triclinic box = (-1.909325e-06 -1.909325e-06 -1.908846e-06) to (5.8403514 5.8403514 5.8388862) with tilt (-1.2091463e-14 4.2732822e-15 3.1741424e-15) triclinic box = (-1.909325e-06 -1.909325e-06 -1.909325e-06) to (5.8403514 5.8403514 5.8403514) with tilt (-1.2091463e-14 4.2732822e-15 3.1741424e-15) triclinic box = (-1.909325e-06 -1.909325e-06 -1.909325e-06) to (5.8403514 5.8403514 5.8403514) with tilt (-1.2094497e-14 4.2732822e-15 3.1741424e-15) triclinic box = (-1.909325e-06 -1.909325e-06 -1.909325e-06) to (5.8403514 5.8403514 5.8403514) with tilt (-1.2094497e-14 4.2743545e-15 3.1741424e-15) triclinic box = (-1.909325e-06 -1.909325e-06 -1.909325e-06) to (5.8403514 5.8403514 5.8403514) with tilt (-1.2094497e-14 4.2743545e-15 3.174939e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293568 estimated absolute RMS force accuracy = 1.659486e-05 estimated relative force accuracy = 1.1524493e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.001813286 -12.306871 1283486.4 1283486.4 1283486.5 0.041690873 0.035725992 0.01326215 -12.306871 1283486.4 1283486.4 1283486.5 0.041690873 0.035725992 0.01326215 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.909804e-06 -1.909325e-06 -1.909325e-06) to (5.8418166 5.8403514 5.8403514) with tilt (-1.2094497e-14 4.2743545e-15 3.174939e-15) triclinic box = (-1.909804e-06 -1.909804e-06 -1.909325e-06) to (5.8418166 5.8418166 5.8403514) with tilt (-1.2094497e-14 4.2743545e-15 3.174939e-15) triclinic box = (-1.909804e-06 -1.909804e-06 -1.909804e-06) to (5.8418166 5.8418166 5.8418166) with tilt (-1.2094497e-14 4.2743545e-15 3.174939e-15) triclinic box = (-1.909804e-06 -1.909804e-06 -1.909804e-06) to (5.8418166 5.8418166 5.8418166) with tilt (-1.2097531e-14 4.2743545e-15 3.174939e-15) triclinic box = (-1.909804e-06 -1.909804e-06 -1.909804e-06) to (5.8418166 5.8418166 5.8418166) with tilt (-1.2097531e-14 4.2754268e-15 3.174939e-15) triclinic box = (-1.909804e-06 -1.909804e-06 -1.909804e-06) to (5.8418166 5.8418166 5.8418166) with tilt (-1.2097531e-14 4.2754268e-15 3.1757355e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293311 estimated absolute RMS force accuracy = 1.6593318e-05 estimated relative force accuracy = 1.1523422e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0018249108 -12.304714 1281026.1 1281026.1 1281026.1 -0.013596683 -0.011602148 0.0054218137 -12.304714 1281026.1 1281026.1 1281026.1 -0.013596683 -0.011602148 0.0054218137 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9102831e-06 -1.909804e-06 -1.909804e-06) to (5.8432819 5.8418166 5.8418166) with tilt (-1.2097531e-14 4.2754268e-15 3.1757355e-15) triclinic box = (-1.9102831e-06 -1.9102831e-06 -1.909804e-06) to (5.8432819 5.8432819 5.8418166) with tilt (-1.2097531e-14 4.2754268e-15 3.1757355e-15) triclinic box = (-1.9102831e-06 -1.9102831e-06 -1.910283e-06) to (5.8432819 5.8432819 5.8432819) with tilt (-1.2097531e-14 4.2754268e-15 3.1757355e-15) triclinic box = (-1.9102831e-06 -1.9102831e-06 -1.910283e-06) to (5.8432819 5.8432819 5.8432819) with tilt (-1.2100565e-14 4.2754268e-15 3.1757355e-15) triclinic box = (-1.9102831e-06 -1.9102831e-06 -1.910283e-06) to (5.8432819 5.8432819 5.8432819) with tilt (-1.2100565e-14 4.2764992e-15 3.1757355e-15) triclinic box = (-1.9102831e-06 -1.9102831e-06 -1.910283e-06) to (5.8432819 5.8432819 5.8432819) with tilt (-1.2100565e-14 4.2764992e-15 3.176532e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293054 estimated absolute RMS force accuracy = 1.6591777e-05 estimated relative force accuracy = 1.1522351e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0018357726 -12.302541 1278571.6 1278571.6 1278571.6 0.040116969 0.0044319194 0.015262066 -12.302541 1278571.6 1278571.6 1278571.6 0.040116969 0.0044319194 0.015262066 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9107621e-06 -1.9102831e-06 -1.910283e-06) to (5.8447471 5.8432819 5.8432819) with tilt (-1.2100565e-14 4.2764992e-15 3.176532e-15) triclinic box = (-1.9107621e-06 -1.9107621e-06 -1.910283e-06) to (5.8447471 5.8447471 5.8432819) with tilt (-1.2100565e-14 4.2764992e-15 3.176532e-15) triclinic box = (-1.9107621e-06 -1.9107621e-06 -1.9107621e-06) to (5.8447471 5.8447471 5.8447471) with tilt (-1.2100565e-14 4.2764992e-15 3.176532e-15) triclinic box = (-1.9107621e-06 -1.9107621e-06 -1.9107621e-06) to (5.8447471 5.8447471 5.8447471) with tilt (-1.21036e-14 4.2764992e-15 3.176532e-15) triclinic box = (-1.9107621e-06 -1.9107621e-06 -1.9107621e-06) to (5.8447471 5.8447471 5.8447471) with tilt (-1.21036e-14 4.2775715e-15 3.176532e-15) triclinic box = (-1.9107621e-06 -1.9107621e-06 -1.9107621e-06) to (5.8447471 5.8447471 5.8447471) with tilt (-1.21036e-14 4.2775715e-15 3.1773285e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292797 estimated absolute RMS force accuracy = 1.6590238e-05 estimated relative force accuracy = 1.1521282e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0018498338 -12.300382 1276121.6 1276121.5 1276121.6 0.022276455 0.025625029 0.028432381 -12.300382 1276121.6 1276121.5 1276121.6 0.022276455 0.025625029 0.028432381 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9112411e-06 -1.9107621e-06 -1.9107621e-06) to (5.8462123 5.8447471 5.8447471) with tilt (-1.21036e-14 4.2775715e-15 3.1773285e-15) triclinic box = (-1.9112411e-06 -1.9112411e-06 -1.9107621e-06) to (5.8462123 5.8462123 5.8447471) with tilt (-1.21036e-14 4.2775715e-15 3.1773285e-15) triclinic box = (-1.9112411e-06 -1.9112411e-06 -1.9112411e-06) to (5.8462123 5.8462123 5.8462123) with tilt (-1.21036e-14 4.2775715e-15 3.1773285e-15) triclinic box = (-1.9112411e-06 -1.9112411e-06 -1.9112411e-06) to (5.8462123 5.8462123 5.8462123) with tilt (-1.2106634e-14 4.2775715e-15 3.1773285e-15) triclinic box = (-1.9112411e-06 -1.9112411e-06 -1.9112411e-06) to (5.8462123 5.8462123 5.8462123) with tilt (-1.2106634e-14 4.2786439e-15 3.1773285e-15) triclinic box = (-1.9112411e-06 -1.9112411e-06 -1.9112411e-06) to (5.8462123 5.8462123 5.8462123) with tilt (-1.2106634e-14 4.2786439e-15 3.1781251e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829254 estimated absolute RMS force accuracy = 1.65887e-05 estimated relative force accuracy = 1.1520214e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0018621282 -12.298207 1273678.5 1273678.5 1273678.5 -0.023862239 0.0033550071 0.012851553 -12.298207 1273678.5 1273678.5 1273678.5 -0.023862239 0.0033550071 0.012851553 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9117201e-06 -1.9112411e-06 -1.9112411e-06) to (5.8476775 5.8462123 5.8462123) with tilt (-1.2106634e-14 4.2786439e-15 3.1781251e-15) triclinic box = (-1.9117201e-06 -1.9117201e-06 -1.9112411e-06) to (5.8476775 5.8476775 5.8462123) with tilt (-1.2106634e-14 4.2786439e-15 3.1781251e-15) triclinic box = (-1.9117201e-06 -1.9117201e-06 -1.9117201e-06) to (5.8476775 5.8476775 5.8476775) with tilt (-1.2106634e-14 4.2786439e-15 3.1781251e-15) triclinic box = (-1.9117201e-06 -1.9117201e-06 -1.9117201e-06) to (5.8476775 5.8476775 5.8476775) with tilt (-1.2109668e-14 4.2786439e-15 3.1781251e-15) triclinic box = (-1.9117201e-06 -1.9117201e-06 -1.9117201e-06) to (5.8476775 5.8476775 5.8476775) with tilt (-1.2109668e-14 4.2797162e-15 3.1781251e-15) triclinic box = (-1.9117201e-06 -1.9117201e-06 -1.9117201e-06) to (5.8476775 5.8476775 5.8476775) with tilt (-1.2109668e-14 4.2797162e-15 3.1789216e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292283 estimated absolute RMS force accuracy = 1.6587163e-05 estimated relative force accuracy = 1.1519147e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0018724745 -12.296043 1271238.7 1271238.7 1271238.6 -0.016860258 0.0050268492 -0.013252822 -12.296043 1271238.7 1271238.7 1271238.6 -0.016860258 0.0050268492 -0.013252822 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9121991e-06 -1.9117201e-06 -1.9117201e-06) to (5.8491427 5.8476775 5.8476775) with tilt (-1.2109668e-14 4.2797162e-15 3.1789216e-15) triclinic box = (-1.9121991e-06 -1.9121991e-06 -1.9117201e-06) to (5.8491427 5.8491427 5.8476775) with tilt (-1.2109668e-14 4.2797162e-15 3.1789216e-15) triclinic box = (-1.9121991e-06 -1.9121991e-06 -1.9121991e-06) to (5.8491427 5.8491427 5.8491427) with tilt (-1.2109668e-14 4.2797162e-15 3.1789216e-15) triclinic box = (-1.9121991e-06 -1.9121991e-06 -1.9121991e-06) to (5.8491427 5.8491427 5.8491427) with tilt (-1.2112702e-14 4.2797162e-15 3.1789216e-15) triclinic box = (-1.9121991e-06 -1.9121991e-06 -1.9121991e-06) to (5.8491427 5.8491427 5.8491427) with tilt (-1.2112702e-14 4.2807885e-15 3.1789216e-15) triclinic box = (-1.9121991e-06 -1.9121991e-06 -1.9121991e-06) to (5.8491427 5.8491427 5.8491427) with tilt (-1.2112702e-14 4.2807885e-15 3.1797181e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292026 estimated absolute RMS force accuracy = 1.6585628e-05 estimated relative force accuracy = 1.1518081e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0018871439 -12.293874 1268806.8 1268806.8 1268806.8 -0.020611006 -0.036211508 -0.037806149 -12.293874 1268806.8 1268806.8 1268806.8 -0.020611006 -0.036211508 -0.037806149 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45172 ave 45172 max 45172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45172 Ave neighs/atom = 2258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9126781e-06 -1.9121991e-06 -1.9121991e-06) to (5.8506079 5.8491427 5.8491427) with tilt (-1.2112702e-14 4.2807885e-15 3.1797181e-15) triclinic box = (-1.9126781e-06 -1.9126781e-06 -1.9121991e-06) to (5.8506079 5.8506079 5.8491427) with tilt (-1.2112702e-14 4.2807885e-15 3.1797181e-15) triclinic box = (-1.9126781e-06 -1.9126781e-06 -1.9126781e-06) to (5.8506079 5.8506079 5.8506079) with tilt (-1.2112702e-14 4.2807885e-15 3.1797181e-15) triclinic box = (-1.9126781e-06 -1.9126781e-06 -1.9126781e-06) to (5.8506079 5.8506079 5.8506079) with tilt (-1.2115737e-14 4.2807885e-15 3.1797181e-15) triclinic box = (-1.9126781e-06 -1.9126781e-06 -1.9126781e-06) to (5.8506079 5.8506079 5.8506079) with tilt (-1.2115737e-14 4.2818609e-15 3.1797181e-15) triclinic box = (-1.9126781e-06 -1.9126781e-06 -1.9126781e-06) to (5.8506079 5.8506079 5.8506079) with tilt (-1.2115737e-14 4.2818609e-15 3.1805146e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829177 estimated absolute RMS force accuracy = 1.6584094e-05 estimated relative force accuracy = 1.1517016e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.001901039 -12.2917 1266378.4 1266378.4 1266378.4 0.015182055 -0.0079301638 0.0068108644 -12.2917 1266378.4 1266378.4 1266378.4 0.015182055 -0.0079301638 0.0068108644 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45076 ave 45076 max 45076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45076 Ave neighs/atom = 2253.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9131571e-06 -1.9126781e-06 -1.9126781e-06) to (5.8520732 5.8506079 5.8506079) with tilt (-1.2115737e-14 4.2818609e-15 3.1805146e-15) triclinic box = (-1.9131571e-06 -1.9131571e-06 -1.9126781e-06) to (5.8520732 5.8520732 5.8506079) with tilt (-1.2115737e-14 4.2818609e-15 3.1805146e-15) triclinic box = (-1.9131571e-06 -1.9131571e-06 -1.9131571e-06) to (5.8520732 5.8520732 5.8520732) with tilt (-1.2115737e-14 4.2818609e-15 3.1805146e-15) triclinic box = (-1.9131571e-06 -1.9131571e-06 -1.9131571e-06) to (5.8520732 5.8520732 5.8520732) with tilt (-1.2118771e-14 4.2818609e-15 3.1805146e-15) triclinic box = (-1.9131571e-06 -1.9131571e-06 -1.9131571e-06) to (5.8520732 5.8520732 5.8520732) with tilt (-1.2118771e-14 4.2829332e-15 3.1805146e-15) triclinic box = (-1.9131571e-06 -1.9131571e-06 -1.9131571e-06) to (5.8520732 5.8520732 5.8520732) with tilt (-1.2118771e-14 4.2829332e-15 3.1813112e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291513 estimated absolute RMS force accuracy = 1.6582562e-05 estimated relative force accuracy = 1.1515952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0019106207 -12.28954 1263953.2 1263953.2 1263953.3 0.03427789 0.022443514 0.026300226 -12.28954 1263953.2 1263953.2 1263953.3 0.03427789 0.022443514 0.026300226 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45076 ave 45076 max 45076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45076 Ave neighs/atom = 2253.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9136361e-06 -1.9131571e-06 -1.9131571e-06) to (5.8535384 5.8520732 5.8520732) with tilt (-1.2118771e-14 4.2829332e-15 3.1813112e-15) triclinic box = (-1.9136361e-06 -1.9136361e-06 -1.9131571e-06) to (5.8535384 5.8535384 5.8520732) with tilt (-1.2118771e-14 4.2829332e-15 3.1813112e-15) triclinic box = (-1.9136361e-06 -1.9136361e-06 -1.9136361e-06) to (5.8535384 5.8535384 5.8535384) with tilt (-1.2118771e-14 4.2829332e-15 3.1813112e-15) triclinic box = (-1.9136361e-06 -1.9136361e-06 -1.9136361e-06) to (5.8535384 5.8535384 5.8535384) with tilt (-1.2121805e-14 4.2829332e-15 3.1813112e-15) triclinic box = (-1.9136361e-06 -1.9136361e-06 -1.9136361e-06) to (5.8535384 5.8535384 5.8535384) with tilt (-1.2121805e-14 4.2840056e-15 3.1813112e-15) triclinic box = (-1.9136361e-06 -1.9136361e-06 -1.9136361e-06) to (5.8535384 5.8535384 5.8535384) with tilt (-1.2121805e-14 4.2840056e-15 3.1821077e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291256 estimated absolute RMS force accuracy = 1.6581031e-05 estimated relative force accuracy = 1.1514888e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0019238463 -12.287364 1261534.7 1261534.6 1261534.7 -0.018769244 -0.02338696 -0.021358227 -12.287364 1261534.7 1261534.6 1261534.7 -0.018769244 -0.02338696 -0.021358227 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44980 ave 44980 max 44980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44980 Ave neighs/atom = 2249 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9141151e-06 -1.9136361e-06 -1.9136361e-06) to (5.8550036 5.8535384 5.8535384) with tilt (-1.2121805e-14 4.2840056e-15 3.1821077e-15) triclinic box = (-1.9141151e-06 -1.9141151e-06 -1.9136361e-06) to (5.8550036 5.8550036 5.8535384) with tilt (-1.2121805e-14 4.2840056e-15 3.1821077e-15) triclinic box = (-1.9141151e-06 -1.9141151e-06 -1.9141151e-06) to (5.8550036 5.8550036 5.8550036) with tilt (-1.2121805e-14 4.2840056e-15 3.1821077e-15) triclinic box = (-1.9141151e-06 -1.9141151e-06 -1.9141151e-06) to (5.8550036 5.8550036 5.8550036) with tilt (-1.2124839e-14 4.2840056e-15 3.1821077e-15) triclinic box = (-1.9141151e-06 -1.9141151e-06 -1.9141151e-06) to (5.8550036 5.8550036 5.8550036) with tilt (-1.2124839e-14 4.2850779e-15 3.1821077e-15) triclinic box = (-1.9141151e-06 -1.9141151e-06 -1.9141151e-06) to (5.8550036 5.8550036 5.8550036) with tilt (-1.2124839e-14 4.2850779e-15 3.1829042e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291 estimated absolute RMS force accuracy = 1.6579501e-05 estimated relative force accuracy = 1.1513826e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0019378559 -12.285192 1259120.8 1259120.8 1259120.8 -0.001777369 0.013350377 0.03249606 -12.285192 1259120.8 1259120.8 1259120.8 -0.001777369 0.013350377 0.03249606 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44980 ave 44980 max 44980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44980 Ave neighs/atom = 2249 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9145941e-06 -1.9141151e-06 -1.9141151e-06) to (5.8564688 5.8550036 5.8550036) with tilt (-1.2124839e-14 4.2850779e-15 3.1829042e-15) triclinic box = (-1.9145941e-06 -1.9145941e-06 -1.9141151e-06) to (5.8564688 5.8564688 5.8550036) with tilt (-1.2124839e-14 4.2850779e-15 3.1829042e-15) triclinic box = (-1.9145941e-06 -1.9145941e-06 -1.9145941e-06) to (5.8564688 5.8564688 5.8564688) with tilt (-1.2124839e-14 4.2850779e-15 3.1829042e-15) triclinic box = (-1.9145941e-06 -1.9145941e-06 -1.9145941e-06) to (5.8564688 5.8564688 5.8564688) with tilt (-1.2127874e-14 4.2850779e-15 3.1829042e-15) triclinic box = (-1.9145941e-06 -1.9145941e-06 -1.9145941e-06) to (5.8564688 5.8564688 5.8564688) with tilt (-1.2127874e-14 4.2861503e-15 3.1829042e-15) triclinic box = (-1.9145941e-06 -1.9145941e-06 -1.9145941e-06) to (5.8564688 5.8564688 5.8564688) with tilt (-1.2127874e-14 4.2861503e-15 3.1837007e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18290743 estimated absolute RMS force accuracy = 1.6577973e-05 estimated relative force accuracy = 1.1512765e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0019492266 -12.283017 1256711.6 1256711.6 1256711.5 -0.033822739 0.0026232791 -0.010755131 -12.283017 1256711.6 1256711.6 1256711.5 -0.033822739 0.0026232791 -0.010755131 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9150731e-06 -1.9145941e-06 -1.9145941e-06) to (5.857934 5.8564688 5.8564688) with tilt (-1.2127874e-14 4.2861503e-15 3.1837007e-15) triclinic box = (-1.9150731e-06 -1.9150731e-06 -1.9145941e-06) to (5.857934 5.857934 5.8564688) with tilt (-1.2127874e-14 4.2861503e-15 3.1837007e-15) triclinic box = (-1.9150731e-06 -1.9150731e-06 -1.9150731e-06) to (5.857934 5.857934 5.857934) with tilt (-1.2127874e-14 4.2861503e-15 3.1837007e-15) triclinic box = (-1.9150731e-06 -1.9150731e-06 -1.9150731e-06) to (5.857934 5.857934 5.857934) with tilt (-1.2130908e-14 4.2861503e-15 3.1837007e-15) triclinic box = (-1.9150731e-06 -1.9150731e-06 -1.9150731e-06) to (5.857934 5.857934 5.857934) with tilt (-1.2130908e-14 4.2872226e-15 3.1837007e-15) triclinic box = (-1.9150731e-06 -1.9150731e-06 -1.9150731e-06) to (5.857934 5.857934 5.857934) with tilt (-1.2130908e-14 4.2872226e-15 3.1844972e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18290487 estimated absolute RMS force accuracy = 1.6576446e-05 estimated relative force accuracy = 1.1511705e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0019615481 -12.28086 1254306.3 1254306.3 1254306.3 0.0027583237 0.021398845 0.012686364 -12.28086 1254306.3 1254306.3 1254306.3 0.0027583237 0.021398845 0.012686364 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9155521e-06 -1.9150731e-06 -1.9150731e-06) to (5.8593992 5.857934 5.857934) with tilt (-1.2130908e-14 4.2872226e-15 3.1844972e-15) triclinic box = (-1.9155521e-06 -1.9155521e-06 -1.9150731e-06) to (5.8593992 5.8593992 5.857934) with tilt (-1.2130908e-14 4.2872226e-15 3.1844972e-15) triclinic box = (-1.9155521e-06 -1.9155521e-06 -1.9155521e-06) to (5.8593992 5.8593992 5.8593992) with tilt (-1.2130908e-14 4.2872226e-15 3.1844972e-15) triclinic box = (-1.9155521e-06 -1.9155521e-06 -1.9155521e-06) to (5.8593992 5.8593992 5.8593992) with tilt (-1.2133942e-14 4.2872226e-15 3.1844972e-15) triclinic box = (-1.9155521e-06 -1.9155521e-06 -1.9155521e-06) to (5.8593992 5.8593992 5.8593992) with tilt (-1.2133942e-14 4.2882949e-15 3.1844972e-15) triclinic box = (-1.9155521e-06 -1.9155521e-06 -1.9155521e-06) to (5.8593992 5.8593992 5.8593992) with tilt (-1.2133942e-14 4.2882949e-15 3.1852938e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829023 estimated absolute RMS force accuracy = 1.657492e-05 estimated relative force accuracy = 1.1510645e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.00197431 -12.278678 1251907.9 1251907.9 1251907.9 0.025326256 0.037451156 0.016748998 -12.278678 1251907.9 1251907.9 1251907.9 0.025326256 0.037451156 0.016748998 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9160311e-06 -1.9155521e-06 -1.9155521e-06) to (5.8608645 5.8593992 5.8593992) with tilt (-1.2133942e-14 4.2882949e-15 3.1852938e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9155521e-06) to (5.8608645 5.8608645 5.8593992) with tilt (-1.2133942e-14 4.2882949e-15 3.1852938e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2133942e-14 4.2882949e-15 3.1852938e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2882949e-15 3.1852938e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1852938e-15) triclinic box = (-1.9160311e-06 -1.9160311e-06 -1.9160311e-06) to (5.8608645 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289974 estimated absolute RMS force accuracy = 1.6573396e-05 estimated relative force accuracy = 1.1509587e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.001987282 -12.276503 1249513.3 1249513.3 1249513.3 -0.0027652277 0.0072459526 0.0093398023 -12.276503 1249513.3 1249513.3 1249513.3 -0.0027652277 0.0072459526 0.0093398023 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9165102e-06 -1.9160311e-06 -1.9160311e-06) to (5.8623297 5.8608645 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9165102e-06 -1.9165102e-06 -1.9160311e-06) to (5.8623297 5.8623297 5.8608645) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9165102e-06 -1.9165102e-06 -1.9165101e-06) to (5.8623297 5.8623297 5.8623297) with tilt (-1.2136976e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9165102e-06 -1.9165102e-06 -1.9165101e-06) to (5.8623297 5.8623297 5.8623297) with tilt (-1.2140011e-14 4.2893673e-15 3.1860903e-15) triclinic box = (-1.9165102e-06 -1.9165102e-06 -1.9165101e-06) to (5.8623297 5.8623297 5.8623297) with tilt (-1.2140011e-14 4.2904396e-15 3.1860903e-15) triclinic box = (-1.9165102e-06 -1.9165102e-06 -1.9165101e-06) to (5.8623297 5.8623297 5.8623297) with tilt (-1.2140011e-14 4.2904396e-15 3.1868868e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289718 estimated absolute RMS force accuracy = 1.6571874e-05 estimated relative force accuracy = 1.1508529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0019979803 -12.274334 1247126.4 1247126.4 1247126.4 0.0048912098 -0.003175653 -0.0025684618 -12.274334 1247126.4 1247126.4 1247126.4 0.0048912098 -0.003175653 -0.0025684618 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9169892e-06 -1.9165102e-06 -1.9165101e-06) to (5.8637949 5.8623297 5.8623297) with tilt (-1.2140011e-14 4.2904396e-15 3.1868868e-15) triclinic box = (-1.9169892e-06 -1.9169892e-06 -1.9165101e-06) to (5.8637949 5.8637949 5.8623297) with tilt (-1.2140011e-14 4.2904396e-15 3.1868868e-15) triclinic box = (-1.9169892e-06 -1.9169892e-06 -1.9169892e-06) to (5.8637949 5.8637949 5.8637949) with tilt (-1.2140011e-14 4.2904396e-15 3.1868868e-15) triclinic box = (-1.9169892e-06 -1.9169892e-06 -1.9169892e-06) to (5.8637949 5.8637949 5.8637949) with tilt (-1.2143045e-14 4.2904396e-15 3.1868868e-15) triclinic box = (-1.9169892e-06 -1.9169892e-06 -1.9169892e-06) to (5.8637949 5.8637949 5.8637949) with tilt (-1.2143045e-14 4.291512e-15 3.1868868e-15) triclinic box = (-1.9169892e-06 -1.9169892e-06 -1.9169892e-06) to (5.8637949 5.8637949 5.8637949) with tilt (-1.2143045e-14 4.291512e-15 3.1876833e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289462 estimated absolute RMS force accuracy = 1.6570352e-05 estimated relative force accuracy = 1.1507473e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0020101452 -12.272156 1244742.3 1244742.3 1244742.3 0.018901725 0.027750526 4.8718048e-05 -12.272156 1244742.3 1244742.3 1244742.3 0.018901725 0.027750526 4.8718048e-05 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44812 ave 44812 max 44812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44812 Ave neighs/atom = 2240.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9174682e-06 -1.9169892e-06 -1.9169892e-06) to (5.8652601 5.8637949 5.8637949) with tilt (-1.2143045e-14 4.291512e-15 3.1876833e-15) triclinic box = (-1.9174682e-06 -1.9174682e-06 -1.9169892e-06) to (5.8652601 5.8652601 5.8637949) with tilt (-1.2143045e-14 4.291512e-15 3.1876833e-15) triclinic box = (-1.9174682e-06 -1.9174682e-06 -1.9174682e-06) to (5.8652601 5.8652601 5.8652601) with tilt (-1.2143045e-14 4.291512e-15 3.1876833e-15) triclinic box = (-1.9174682e-06 -1.9174682e-06 -1.9174682e-06) to (5.8652601 5.8652601 5.8652601) with tilt (-1.2146079e-14 4.291512e-15 3.1876833e-15) triclinic box = (-1.9174682e-06 -1.9174682e-06 -1.9174682e-06) to (5.8652601 5.8652601 5.8652601) with tilt (-1.2146079e-14 4.2925843e-15 3.1876833e-15) triclinic box = (-1.9174682e-06 -1.9174682e-06 -1.9174682e-06) to (5.8652601 5.8652601 5.8652601) with tilt (-1.2146079e-14 4.2925843e-15 3.1884799e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289206 estimated absolute RMS force accuracy = 1.6568832e-05 estimated relative force accuracy = 1.1506417e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0020238095 -12.269983 1242362.2 1242362.2 1242362.1 -0.024146124 0.000147929 -0.010307513 -12.269983 1242362.2 1242362.2 1242362.1 -0.024146124 0.000147929 -0.010307513 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9179472e-06 -1.9174682e-06 -1.9174682e-06) to (5.8667253 5.8652601 5.8652601) with tilt (-1.2146079e-14 4.2925843e-15 3.1884799e-15) triclinic box = (-1.9179472e-06 -1.9179472e-06 -1.9174682e-06) to (5.8667253 5.8667253 5.8652601) with tilt (-1.2146079e-14 4.2925843e-15 3.1884799e-15) triclinic box = (-1.9179472e-06 -1.9179472e-06 -1.9179472e-06) to (5.8667253 5.8667253 5.8667253) with tilt (-1.2146079e-14 4.2925843e-15 3.1884799e-15) triclinic box = (-1.9179472e-06 -1.9179472e-06 -1.9179472e-06) to (5.8667253 5.8667253 5.8667253) with tilt (-1.2149113e-14 4.2925843e-15 3.1884799e-15) triclinic box = (-1.9179472e-06 -1.9179472e-06 -1.9179472e-06) to (5.8667253 5.8667253 5.8667253) with tilt (-1.2149113e-14 4.2936567e-15 3.1884799e-15) triclinic box = (-1.9179472e-06 -1.9179472e-06 -1.9179472e-06) to (5.8667253 5.8667253 5.8667253) with tilt (-1.2149113e-14 4.2936567e-15 3.1892764e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18288949 estimated absolute RMS force accuracy = 1.6567314e-05 estimated relative force accuracy = 1.1505363e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0020356377 -12.267805 1239988.1 1239988.1 1239988.1 0.032978099 0.042007106 0.05399049 -12.267805 1239988.1 1239988.1 1239988.1 0.032978099 0.042007106 0.05399049 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9184262e-06 -1.9179472e-06 -1.9179472e-06) to (5.8681905 5.8667253 5.8667253) with tilt (-1.2149113e-14 4.2936567e-15 3.1892764e-15) triclinic box = (-1.9184262e-06 -1.9184262e-06 -1.9179472e-06) to (5.8681905 5.8681905 5.8667253) with tilt (-1.2149113e-14 4.2936567e-15 3.1892764e-15) triclinic box = (-1.9184262e-06 -1.9184262e-06 -1.9184262e-06) to (5.8681905 5.8681905 5.8681905) with tilt (-1.2149113e-14 4.2936567e-15 3.1892764e-15) triclinic box = (-1.9184262e-06 -1.9184262e-06 -1.9184262e-06) to (5.8681905 5.8681905 5.8681905) with tilt (-1.2152148e-14 4.2936567e-15 3.1892764e-15) triclinic box = (-1.9184262e-06 -1.9184262e-06 -1.9184262e-06) to (5.8681905 5.8681905 5.8681905) with tilt (-1.2152148e-14 4.294729e-15 3.1892764e-15) triclinic box = (-1.9184262e-06 -1.9184262e-06 -1.9184262e-06) to (5.8681905 5.8681905 5.8681905) with tilt (-1.2152148e-14 4.294729e-15 3.1900729e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18288693 estimated absolute RMS force accuracy = 1.6565797e-05 estimated relative force accuracy = 1.1504309e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0020467002 -12.265639 1237617.3 1237617.3 1237617.3 -0.026413765 -0.048247475 -0.024690653 -12.265639 1237617.3 1237617.3 1237617.3 -0.026413765 -0.048247475 -0.024690653 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9189052e-06 -1.9184262e-06 -1.9184262e-06) to (5.8696558 5.8681905 5.8681905) with tilt (-1.2152148e-14 4.294729e-15 3.1900729e-15) triclinic box = (-1.9189052e-06 -1.9189052e-06 -1.9184262e-06) to (5.8696558 5.8696558 5.8681905) with tilt (-1.2152148e-14 4.294729e-15 3.1900729e-15) triclinic box = (-1.9189052e-06 -1.9189052e-06 -1.9189052e-06) to (5.8696558 5.8696558 5.8696558) with tilt (-1.2152148e-14 4.294729e-15 3.1900729e-15) triclinic box = (-1.9189052e-06 -1.9189052e-06 -1.9189052e-06) to (5.8696558 5.8696558 5.8696558) with tilt (-1.2155182e-14 4.294729e-15 3.1900729e-15) triclinic box = (-1.9189052e-06 -1.9189052e-06 -1.9189052e-06) to (5.8696558 5.8696558 5.8696558) with tilt (-1.2155182e-14 4.2958013e-15 3.1900729e-15) triclinic box = (-1.9189052e-06 -1.9189052e-06 -1.9189052e-06) to (5.8696558 5.8696558 5.8696558) with tilt (-1.2155182e-14 4.2958013e-15 3.1908694e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18288437 estimated absolute RMS force accuracy = 1.6564281e-05 estimated relative force accuracy = 1.1503256e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0020613394 -12.263451 1235251.9 1235251.8 1235251.8 0.0071991181 0.013906023 0.047661828 -12.263451 1235251.9 1235251.8 1235251.8 0.0071991181 0.013906023 0.047661828 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9193842e-06 -1.9189052e-06 -1.9189052e-06) to (5.871121 5.8696558 5.8696558) with tilt (-1.2155182e-14 4.2958013e-15 3.1908694e-15) triclinic box = (-1.9193842e-06 -1.9193842e-06 -1.9189052e-06) to (5.871121 5.871121 5.8696558) with tilt (-1.2155182e-14 4.2958013e-15 3.1908694e-15) triclinic box = (-1.9193842e-06 -1.9193842e-06 -1.9193842e-06) to (5.871121 5.871121 5.871121) with tilt (-1.2155182e-14 4.2958013e-15 3.1908694e-15) triclinic box = (-1.9193842e-06 -1.9193842e-06 -1.9193842e-06) to (5.871121 5.871121 5.871121) with tilt (-1.2158216e-14 4.2958013e-15 3.1908694e-15) triclinic box = (-1.9193842e-06 -1.9193842e-06 -1.9193842e-06) to (5.871121 5.871121 5.871121) with tilt (-1.2158216e-14 4.2968737e-15 3.1908694e-15) triclinic box = (-1.9193842e-06 -1.9193842e-06 -1.9193842e-06) to (5.871121 5.871121 5.871121) with tilt (-1.2158216e-14 4.2968737e-15 3.1916659e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18288182 estimated absolute RMS force accuracy = 1.6562766e-05 estimated relative force accuracy = 1.1502205e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0020731853 -12.261279 1232892.1 1232892.1 1232892.1 0.022077372 -0.0021787331 0.010998776 -12.261279 1232892.1 1232892.1 1232892.1 0.022077372 -0.0021787331 0.010998776 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9198632e-06 -1.9193842e-06 -1.9193842e-06) to (5.8725862 5.871121 5.871121) with tilt (-1.2158216e-14 4.2968737e-15 3.1916659e-15) triclinic box = (-1.9198632e-06 -1.9198632e-06 -1.9193842e-06) to (5.8725862 5.8725862 5.871121) with tilt (-1.2158216e-14 4.2968737e-15 3.1916659e-15) triclinic box = (-1.9198632e-06 -1.9198632e-06 -1.9198632e-06) to (5.8725862 5.8725862 5.8725862) with tilt (-1.2158216e-14 4.2968737e-15 3.1916659e-15) triclinic box = (-1.9198632e-06 -1.9198632e-06 -1.9198632e-06) to (5.8725862 5.8725862 5.8725862) with tilt (-1.216125e-14 4.2968737e-15 3.1916659e-15) triclinic box = (-1.9198632e-06 -1.9198632e-06 -1.9198632e-06) to (5.8725862 5.8725862 5.8725862) with tilt (-1.216125e-14 4.297946e-15 3.1916659e-15) triclinic box = (-1.9198632e-06 -1.9198632e-06 -1.9198632e-06) to (5.8725862 5.8725862 5.8725862) with tilt (-1.216125e-14 4.297946e-15 3.1924625e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18287926 estimated absolute RMS force accuracy = 1.6561253e-05 estimated relative force accuracy = 1.1501154e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0020847166 -12.259099 1230536.9 1230536.9 1230536.9 -0.0026386213 0.014106858 0.0330302 -12.259099 1230536.9 1230536.9 1230536.9 -0.0026386213 0.014106858 0.0330302 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44596 ave 44596 max 44596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44596 Ave neighs/atom = 2229.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9203422e-06 -1.9198632e-06 -1.9198632e-06) to (5.8740514 5.8725862 5.8725862) with tilt (-1.216125e-14 4.297946e-15 3.1924625e-15) triclinic box = (-1.9203422e-06 -1.9203422e-06 -1.9198632e-06) to (5.8740514 5.8740514 5.8725862) with tilt (-1.216125e-14 4.297946e-15 3.1924625e-15) triclinic box = (-1.9203422e-06 -1.9203422e-06 -1.9203422e-06) to (5.8740514 5.8740514 5.8740514) with tilt (-1.216125e-14 4.297946e-15 3.1924625e-15) triclinic box = (-1.9203422e-06 -1.9203422e-06 -1.9203422e-06) to (5.8740514 5.8740514 5.8740514) with tilt (-1.2164285e-14 4.297946e-15 3.1924625e-15) triclinic box = (-1.9203422e-06 -1.9203422e-06 -1.9203422e-06) to (5.8740514 5.8740514 5.8740514) with tilt (-1.2164285e-14 4.2990184e-15 3.1924625e-15) triclinic box = (-1.9203422e-06 -1.9203422e-06 -1.9203422e-06) to (5.8740514 5.8740514 5.8740514) with tilt (-1.2164285e-14 4.2990184e-15 3.193259e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828767 estimated absolute RMS force accuracy = 1.6559742e-05 estimated relative force accuracy = 1.1500104e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0020991123 -12.256929 1228185.4 1228185.3 1228185.4 -0.036570896 -0.014574038 -0.011973583 -12.256929 1228185.4 1228185.3 1228185.4 -0.036570896 -0.014574038 -0.011973583 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44596 ave 44596 max 44596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44596 Ave neighs/atom = 2229.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9208212e-06 -1.9203422e-06 -1.9203422e-06) to (5.8755166 5.8740514 5.8740514) with tilt (-1.2164285e-14 4.2990184e-15 3.193259e-15) triclinic box = (-1.9208212e-06 -1.9208212e-06 -1.9203422e-06) to (5.8755166 5.8755166 5.8740514) with tilt (-1.2164285e-14 4.2990184e-15 3.193259e-15) triclinic box = (-1.9208212e-06 -1.9208212e-06 -1.9208212e-06) to (5.8755166 5.8755166 5.8755166) with tilt (-1.2164285e-14 4.2990184e-15 3.193259e-15) triclinic box = (-1.9208212e-06 -1.9208212e-06 -1.9208212e-06) to (5.8755166 5.8755166 5.8755166) with tilt (-1.2167319e-14 4.2990184e-15 3.193259e-15) triclinic box = (-1.9208212e-06 -1.9208212e-06 -1.9208212e-06) to (5.8755166 5.8755166 5.8755166) with tilt (-1.2167319e-14 4.3000907e-15 3.193259e-15) triclinic box = (-1.9208212e-06 -1.9208212e-06 -1.9208212e-06) to (5.8755166 5.8755166 5.8755166) with tilt (-1.2167319e-14 4.3000907e-15 3.1940555e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18287414 estimated absolute RMS force accuracy = 1.6558231e-05 estimated relative force accuracy = 1.1499055e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0021109901 -12.254745 1225839 1225838.9 1225839 0.011353036 0.008724629 0.0093486584 -12.254745 1225839 1225838.9 1225839 0.011353036 0.008724629 0.0093486584 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44308 ave 44308 max 44308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44308 Ave neighs/atom = 2215.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9213002e-06 -1.9208212e-06 -1.9208212e-06) to (5.8769818 5.8755166 5.8755166) with tilt (-1.2167319e-14 4.3000907e-15 3.1940555e-15) triclinic box = (-1.9213002e-06 -1.9213002e-06 -1.9208212e-06) to (5.8769818 5.8769818 5.8755166) with tilt (-1.2167319e-14 4.3000907e-15 3.1940555e-15) triclinic box = (-1.9213002e-06 -1.9213002e-06 -1.9213002e-06) to (5.8769818 5.8769818 5.8769818) with tilt (-1.2167319e-14 4.3000907e-15 3.1940555e-15) triclinic box = (-1.9213002e-06 -1.9213002e-06 -1.9213002e-06) to (5.8769818 5.8769818 5.8769818) with tilt (-1.2170353e-14 4.3000907e-15 3.1940555e-15) triclinic box = (-1.9213002e-06 -1.9213002e-06 -1.9213002e-06) to (5.8769818 5.8769818 5.8769818) with tilt (-1.2170353e-14 4.301163e-15 3.1940555e-15) triclinic box = (-1.9213002e-06 -1.9213002e-06 -1.9213002e-06) to (5.8769818 5.8769818 5.8769818) with tilt (-1.2170353e-14 4.301163e-15 3.194852e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18287159 estimated absolute RMS force accuracy = 1.6556722e-05 estimated relative force accuracy = 1.1498007e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.002123182 -12.252569 1223497.6 1223497.6 1223497.6 -0.030273039 -0.01498761 -0.045492462 -12.252569 1223497.6 1223497.6 1223497.6 -0.030273039 -0.01498761 -0.045492462 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44308 ave 44308 max 44308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44308 Ave neighs/atom = 2215.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9217792e-06 -1.9213002e-06 -1.9213002e-06) to (5.878447 5.8769818 5.8769818) with tilt (-1.2170353e-14 4.301163e-15 3.194852e-15) triclinic box = (-1.9217792e-06 -1.9217792e-06 -1.9213002e-06) to (5.878447 5.878447 5.8769818) with tilt (-1.2170353e-14 4.301163e-15 3.194852e-15) triclinic box = (-1.9217792e-06 -1.9217792e-06 -1.9217792e-06) to (5.878447 5.878447 5.878447) with tilt (-1.2170353e-14 4.301163e-15 3.194852e-15) triclinic box = (-1.9217792e-06 -1.9217792e-06 -1.9217792e-06) to (5.878447 5.878447 5.878447) with tilt (-1.2173387e-14 4.301163e-15 3.194852e-15) triclinic box = (-1.9217792e-06 -1.9217792e-06 -1.9217792e-06) to (5.878447 5.878447 5.878447) with tilt (-1.2173387e-14 4.3022354e-15 3.194852e-15) triclinic box = (-1.9217792e-06 -1.9217792e-06 -1.9217792e-06) to (5.878447 5.878447 5.878447) with tilt (-1.2173387e-14 4.3022354e-15 3.1956486e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18286903 estimated absolute RMS force accuracy = 1.6555215e-05 estimated relative force accuracy = 1.149696e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0021348087 -12.250402 1221160.7 1221160.7 1221160.7 -0.026020228 0.0030885923 -0.0055630447 -12.250402 1221160.7 1221160.7 1221160.7 -0.026020228 0.0030885923 -0.0055630447 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44308 ave 44308 max 44308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44308 Ave neighs/atom = 2215.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9222582e-06 -1.9217792e-06 -1.9217792e-06) to (5.8799123 5.878447 5.878447) with tilt (-1.2173387e-14 4.3022354e-15 3.1956486e-15) triclinic box = (-1.9222582e-06 -1.9222582e-06 -1.9217792e-06) to (5.8799123 5.8799123 5.878447) with tilt (-1.2173387e-14 4.3022354e-15 3.1956486e-15) triclinic box = (-1.9222582e-06 -1.9222582e-06 -1.9222582e-06) to (5.8799123 5.8799123 5.8799123) with tilt (-1.2173387e-14 4.3022354e-15 3.1956486e-15) triclinic box = (-1.9222582e-06 -1.9222582e-06 -1.9222582e-06) to (5.8799123 5.8799123 5.8799123) with tilt (-1.2176421e-14 4.3022354e-15 3.1956486e-15) triclinic box = (-1.9222582e-06 -1.9222582e-06 -1.9222582e-06) to (5.8799123 5.8799123 5.8799123) with tilt (-1.2176421e-14 4.3033077e-15 3.1956486e-15) triclinic box = (-1.9222582e-06 -1.9222582e-06 -1.9222582e-06) to (5.8799123 5.8799123 5.8799123) with tilt (-1.2176421e-14 4.3033077e-15 3.1964451e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18286647 estimated absolute RMS force accuracy = 1.6553708e-05 estimated relative force accuracy = 1.1495914e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0021482702 -12.248208 1218830.9 1218830.9 1218830.9 -0.00070782655 0.035341322 -0.010056073 -12.248208 1218830.9 1218830.9 1218830.9 -0.00070782655 0.035341322 -0.010056073 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 2172.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9227373e-06 -1.9222582e-06 -1.9222582e-06) to (5.8813775 5.8799123 5.8799123) with tilt (-1.2176421e-14 4.3033077e-15 3.1964451e-15) triclinic box = (-1.9227373e-06 -1.9227373e-06 -1.9222582e-06) to (5.8813775 5.8813775 5.8799123) with tilt (-1.2176421e-14 4.3033077e-15 3.1964451e-15) triclinic box = (-1.9227373e-06 -1.9227373e-06 -1.9227372e-06) to (5.8813775 5.8813775 5.8813775) with tilt (-1.2176421e-14 4.3033077e-15 3.1964451e-15) triclinic box = (-1.9227373e-06 -1.9227373e-06 -1.9227372e-06) to (5.8813775 5.8813775 5.8813775) with tilt (-1.2179456e-14 4.3033077e-15 3.1964451e-15) triclinic box = (-1.9227373e-06 -1.9227373e-06 -1.9227372e-06) to (5.8813775 5.8813775 5.8813775) with tilt (-1.2179456e-14 4.3043801e-15 3.1964451e-15) triclinic box = (-1.9227373e-06 -1.9227373e-06 -1.9227372e-06) to (5.8813775 5.8813775 5.8813775) with tilt (-1.2179456e-14 4.3043801e-15 3.1972416e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18286392 estimated absolute RMS force accuracy = 1.6552204e-05 estimated relative force accuracy = 1.1494869e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0021592441 -12.246031 1216504 1216504.1 1216504.1 0.022260072 -0.001002425 0.013819591 -12.246031 1216504 1216504.1 1216504.1 0.022260072 -0.001002425 0.013819591 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 2172.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9232163e-06 -1.9227373e-06 -1.9227372e-06) to (5.8828427 5.8813775 5.8813775) with tilt (-1.2179456e-14 4.3043801e-15 3.1972416e-15) triclinic box = (-1.9232163e-06 -1.9232163e-06 -1.9227372e-06) to (5.8828427 5.8828427 5.8813775) with tilt (-1.2179456e-14 4.3043801e-15 3.1972416e-15) triclinic box = (-1.9232163e-06 -1.9232163e-06 -1.9232163e-06) to (5.8828427 5.8828427 5.8828427) with tilt (-1.2179456e-14 4.3043801e-15 3.1972416e-15) triclinic box = (-1.9232163e-06 -1.9232163e-06 -1.9232163e-06) to (5.8828427 5.8828427 5.8828427) with tilt (-1.218249e-14 4.3043801e-15 3.1972416e-15) triclinic box = (-1.9232163e-06 -1.9232163e-06 -1.9232163e-06) to (5.8828427 5.8828427 5.8828427) with tilt (-1.218249e-14 4.3054524e-15 3.1972416e-15) triclinic box = (-1.9232163e-06 -1.9232163e-06 -1.9232163e-06) to (5.8828427 5.8828427 5.8828427) with tilt (-1.218249e-14 4.3054524e-15 3.1980381e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18286137 estimated absolute RMS force accuracy = 1.65507e-05 estimated relative force accuracy = 1.1493825e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0021712157 -12.243862 1214181.2 1214181.1 1214181.1 -0.029435235 -0.0094163931 -0.031236291 -12.243862 1214181.2 1214181.1 1214181.1 -0.029435235 -0.0094163931 -0.031236291 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 2172.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9236953e-06 -1.9232163e-06 -1.9232163e-06) to (5.8843079 5.8828427 5.8828427) with tilt (-1.218249e-14 4.3054524e-15 3.1980381e-15) triclinic box = (-1.9236953e-06 -1.9236953e-06 -1.9232163e-06) to (5.8843079 5.8843079 5.8828427) with tilt (-1.218249e-14 4.3054524e-15 3.1980381e-15) triclinic box = (-1.9236953e-06 -1.9236953e-06 -1.9236953e-06) to (5.8843079 5.8843079 5.8843079) with tilt (-1.218249e-14 4.3054524e-15 3.1980381e-15) triclinic box = (-1.9236953e-06 -1.9236953e-06 -1.9236953e-06) to (5.8843079 5.8843079 5.8843079) with tilt (-1.2185524e-14 4.3054524e-15 3.1980381e-15) triclinic box = (-1.9236953e-06 -1.9236953e-06 -1.9236953e-06) to (5.8843079 5.8843079 5.8843079) with tilt (-1.2185524e-14 4.3065248e-15 3.1980381e-15) triclinic box = (-1.9236953e-06 -1.9236953e-06 -1.9236953e-06) to (5.8843079 5.8843079 5.8843079) with tilt (-1.2185524e-14 4.3065248e-15 3.1988346e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18285881 estimated absolute RMS force accuracy = 1.6549198e-05 estimated relative force accuracy = 1.1492782e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.002186345 -12.241681 1211864.3 1211864.3 1211864.3 0.029232446 0.012049577 0.026553222 -12.241681 1211864.3 1211864.3 1211864.3 0.029232446 0.012049577 0.026553222 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 2167.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9241743e-06 -1.9236953e-06 -1.9236953e-06) to (5.8857731 5.8843079 5.8843079) with tilt (-1.2185524e-14 4.3065248e-15 3.1988346e-15) triclinic box = (-1.9241743e-06 -1.9241743e-06 -1.9236953e-06) to (5.8857731 5.8857731 5.8843079) with tilt (-1.2185524e-14 4.3065248e-15 3.1988346e-15) triclinic box = (-1.9241743e-06 -1.9241743e-06 -1.9241743e-06) to (5.8857731 5.8857731 5.8857731) with tilt (-1.2185524e-14 4.3065248e-15 3.1988346e-15) triclinic box = (-1.9241743e-06 -1.9241743e-06 -1.9241743e-06) to (5.8857731 5.8857731 5.8857731) with tilt (-1.2188558e-14 4.3065248e-15 3.1988346e-15) triclinic box = (-1.9241743e-06 -1.9241743e-06 -1.9241743e-06) to (5.8857731 5.8857731 5.8857731) with tilt (-1.2188558e-14 4.3075971e-15 3.1988346e-15) triclinic box = (-1.9241743e-06 -1.9241743e-06 -1.9241743e-06) to (5.8857731 5.8857731 5.8857731) with tilt (-1.2188558e-14 4.3075971e-15 3.1996312e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18285626 estimated absolute RMS force accuracy = 1.6547697e-05 estimated relative force accuracy = 1.149174e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0021964418 -12.239487 1209553.8 1209553.8 1209553.8 -0.015936394 -0.02853963 -0.019643202 -12.239487 1209553.8 1209553.8 1209553.8 -0.015936394 -0.02853963 -0.019643202 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 2167.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9246533e-06 -1.9241743e-06 -1.9241743e-06) to (5.8872383 5.8857731 5.8857731) with tilt (-1.2188558e-14 4.3075971e-15 3.1996312e-15) triclinic box = (-1.9246533e-06 -1.9246533e-06 -1.9241743e-06) to (5.8872383 5.8872383 5.8857731) with tilt (-1.2188558e-14 4.3075971e-15 3.1996312e-15) triclinic box = (-1.9246533e-06 -1.9246533e-06 -1.9246533e-06) to (5.8872383 5.8872383 5.8872383) with tilt (-1.2188558e-14 4.3075971e-15 3.1996312e-15) triclinic box = (-1.9246533e-06 -1.9246533e-06 -1.9246533e-06) to (5.8872383 5.8872383 5.8872383) with tilt (-1.2191593e-14 4.3075971e-15 3.1996312e-15) triclinic box = (-1.9246533e-06 -1.9246533e-06 -1.9246533e-06) to (5.8872383 5.8872383 5.8872383) with tilt (-1.2191593e-14 4.3086694e-15 3.1996312e-15) triclinic box = (-1.9246533e-06 -1.9246533e-06 -1.9246533e-06) to (5.8872383 5.8872383 5.8872383) with tilt (-1.2191593e-14 4.3086694e-15 3.2004277e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18285371 estimated absolute RMS force accuracy = 1.6546198e-05 estimated relative force accuracy = 1.1490698e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0022084607 -12.237321 1207244.5 1207244.5 1207244.6 0.062570468 0.022475935 0.040293026 -12.237321 1207244.5 1207244.5 1207244.6 0.062570468 0.022475935 0.040293026 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 2162.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9251323e-06 -1.9246533e-06 -1.9246533e-06) to (5.8887036 5.8872383 5.8872383) with tilt (-1.2191593e-14 4.3086694e-15 3.2004277e-15) triclinic box = (-1.9251323e-06 -1.9251323e-06 -1.9246533e-06) to (5.8887036 5.8887036 5.8872383) with tilt (-1.2191593e-14 4.3086694e-15 3.2004277e-15) triclinic box = (-1.9251323e-06 -1.9251323e-06 -1.9251323e-06) to (5.8887036 5.8887036 5.8887036) with tilt (-1.2191593e-14 4.3086694e-15 3.2004277e-15) triclinic box = (-1.9251323e-06 -1.9251323e-06 -1.9251323e-06) to (5.8887036 5.8887036 5.8887036) with tilt (-1.2194627e-14 4.3086694e-15 3.2004277e-15) triclinic box = (-1.9251323e-06 -1.9251323e-06 -1.9251323e-06) to (5.8887036 5.8887036 5.8887036) with tilt (-1.2194627e-14 4.3097418e-15 3.2004277e-15) triclinic box = (-1.9251323e-06 -1.9251323e-06 -1.9251323e-06) to (5.8887036 5.8887036 5.8887036) with tilt (-1.2194627e-14 4.3097418e-15 3.2012242e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18285116 estimated absolute RMS force accuracy = 1.65447e-05 estimated relative force accuracy = 1.1489658e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0022228686 -12.235133 1204944.8 1204944.8 1204944.8 0.037320682 0.017683422 0.013766028 -12.235133 1204944.8 1204944.8 1204944.8 0.037320682 0.017683422 0.013766028 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9256113e-06 -1.9251323e-06 -1.9251323e-06) to (5.8901688 5.8887036 5.8887036) with tilt (-1.2194627e-14 4.3097418e-15 3.2012242e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9251323e-06) to (5.8901688 5.8901688 5.8887036) with tilt (-1.2194627e-14 4.3097418e-15 3.2012242e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2194627e-14 4.3097418e-15 3.2012242e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3097418e-15 3.2012242e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3108141e-15 3.2012242e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3108141e-15 3.2020207e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828486 estimated absolute RMS force accuracy = 1.6543203e-05 estimated relative force accuracy = 1.1488619e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 659 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0.0022350754 -12.232947 1202647.1 1202647 1202647.1 -0.016388125 0.010913646 -0.042855793 -12.232947 1202647.1 1202647 1202647.1 -0.016388125 0.010913646 -0.042855793 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1202647.058909652289 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3108141e-15 3.2020207e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3108141e-15 3.2020207e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3108141e-15 3.2020207e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3108141e-15 3.2020207e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3108141e-15 3.2020207e-15) triclinic box = (-1.9256113e-06 -1.9256113e-06 -1.9256113e-06) to (5.8901688 5.8901688 5.8901688) with tilt (-1.2197661e-14 4.3108141e-15 3.2020207e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828486 estimated absolute RMS force accuracy = 1.6543203e-05 estimated relative force accuracy = 1.1488619e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 659 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 659 0 -12.232947 1202647.1 1202647 1202647.1 -0.016388201 0.01091357 -0.042855716 -12.232947 1202647.1 1202647 1202647.1 -0.016388201 0.01091357 -0.042855716 662 0 -12.232948 1202646.7 1202646.7 1202646.7 0.0037093575 0.022860013 0.029808293 -12.232948 1202646.7 1202646.7 1202646.7 0.0037093575 0.022860013 0.029808293 Loop time of 0.0741461 on 1 procs for 3 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.232947039404 -12.2329475787928 -12.2329475787928 Force two-norm initial, final = 265.6881 265.68804 Force max component initial, final = 153.3951 153.39506 Final line search alpha, max atom move = 2.4868449e-12 3.8146973e-10 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064357 | 0.064357 | 0.064357 | 0.0 | 86.80 Bond | 1.453e-05 | 1.453e-05 | 1.453e-05 | 0.0 | 0.02 Kspace | 0.00023115 | 0.00023115 | 0.00023115 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040097 | 0.0040097 | 0.0040097 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.663e-06 | 8.663e-06 | 8.663e-06 | 0.0 | 0.01 Other | | 0.005525 | | | 7.45 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828486 estimated absolute RMS force accuracy = 1.6543203e-05 estimated relative force accuracy = 1.1488619e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 662 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 662 0.0022353646 -12.232948 1202646.7 1202646.7 1202646.7 0.0037092555 0.022860169 0.029808617 -12.232948 1202646.7 1202646.7 1202646.7 0.0037092555 0.022860169 0.029808617 674 0.0019654512 -12.232948 1202646.8 1202646.7 1202646.8 -0.02524922 -0.03005346 -0.020348435 -12.232948 1202646.8 1202646.7 1202646.8 -0.02524922 -0.03005346 -0.020348435 Loop time of 0.0192804 on 1 procs for 12 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.2329475787967 -12.2329472440655 -12.2329475557556 Force two-norm initial, final = 0.011033733 0.0099808364 Force max component initial, final = 0.0022353646 0.0019654512 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017969 | 0.017969 | 0.017969 | 0.0 | 93.20 Bond | 3.318e-06 | 3.318e-06 | 3.318e-06 | 0.0 | 0.02 Kspace | 5.9891e-05 | 5.9891e-05 | 5.9891e-05 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011335 | 0.0011335 | 0.0011335 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001145 | | | 0.59 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 38 =========================== Changing box ... triclinic box = (-1.996468e-06 -2.0065005e-06 -2.0065005e-06) to (5.860718 5.8901689 5.8901689) with tilt (-1.2803751e-14 2.178842e-15 4.7233448e-16) triclinic box = (-1.996468e-06 -1.996468e-06 -2.0065005e-06) to (5.860718 5.860718 5.8901689) with tilt (-1.2803751e-14 2.178842e-15 4.7233448e-16) triclinic box = (-1.996468e-06 -1.996468e-06 -1.996468e-06) to (5.860718 5.860718 5.860718) with tilt (-1.2803751e-14 2.178842e-15 4.7233448e-16) triclinic box = (-1.996468e-06 -1.996468e-06 -1.996468e-06) to (5.860718 5.860718 5.860718) with tilt (-1.2739732e-14 2.178842e-15 4.7233448e-16) triclinic box = (-1.996468e-06 -1.996468e-06 -1.996468e-06) to (5.860718 5.860718 5.860718) with tilt (-1.2739732e-14 2.1679478e-15 4.7233448e-16) triclinic box = (-1.996468e-06 -1.996468e-06 -1.996468e-06) to (5.860718 5.860718 5.860718) with tilt (-1.2739732e-14 2.1679478e-15 4.6997281e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829 estimated absolute RMS force accuracy = 1.6573548e-05 estimated relative force accuracy = 1.1509692e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0017179892 -12.276719 1249752.4 1249752.4 1249752.4 -0.0018358915 -0.0004916893 0.0013013919 -12.276719 1249752.4 1249752.4 1249752.4 -0.0018358915 -0.0004916893 0.0013013919 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9969696e-06 -1.996468e-06 -1.996468e-06) to (5.8621906 5.860718 5.860718) with tilt (-1.2739732e-14 2.1679478e-15 4.6997281e-16) triclinic box = (-1.9969696e-06 -1.9969696e-06 -1.996468e-06) to (5.8621906 5.8621906 5.860718) with tilt (-1.2739732e-14 2.1679478e-15 4.6997281e-16) triclinic box = (-1.9969696e-06 -1.9969696e-06 -1.9969696e-06) to (5.8621906 5.8621906 5.8621906) with tilt (-1.2739732e-14 2.1679478e-15 4.6997281e-16) triclinic box = (-1.9969696e-06 -1.9969696e-06 -1.9969696e-06) to (5.8621906 5.8621906 5.8621906) with tilt (-1.2742933e-14 2.1679478e-15 4.6997281e-16) triclinic box = (-1.9969696e-06 -1.9969696e-06 -1.9969696e-06) to (5.8621906 5.8621906 5.8621906) with tilt (-1.2742933e-14 2.1684925e-15 4.6997281e-16) triclinic box = (-1.9969696e-06 -1.9969696e-06 -1.9969696e-06) to (5.8621906 5.8621906 5.8621906) with tilt (-1.2742933e-14 2.1684925e-15 4.7009089e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289742 estimated absolute RMS force accuracy = 1.6572018e-05 estimated relative force accuracy = 1.150863e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0017290092 -12.27454 1247352.8 1247352.8 1247352.8 0.022878688 0.024476912 0.020877572 -12.27454 1247352.8 1247352.8 1247352.8 0.022878688 0.024476912 0.020877572 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9974712e-06 -1.9969696e-06 -1.9969696e-06) to (5.8636631 5.8621906 5.8621906) with tilt (-1.2742933e-14 2.1684925e-15 4.7009089e-16) triclinic box = (-1.9974712e-06 -1.9974712e-06 -1.9969696e-06) to (5.8636631 5.8636631 5.8621906) with tilt (-1.2742933e-14 2.1684925e-15 4.7009089e-16) triclinic box = (-1.9974712e-06 -1.9974712e-06 -1.9974712e-06) to (5.8636631 5.8636631 5.8636631) with tilt (-1.2742933e-14 2.1684925e-15 4.7009089e-16) triclinic box = (-1.9974712e-06 -1.9974712e-06 -1.9974712e-06) to (5.8636631 5.8636631 5.8636631) with tilt (-1.2746134e-14 2.1684925e-15 4.7009089e-16) triclinic box = (-1.9974712e-06 -1.9974712e-06 -1.9974712e-06) to (5.8636631 5.8636631 5.8636631) with tilt (-1.2746134e-14 2.1690372e-15 4.7009089e-16) triclinic box = (-1.9974712e-06 -1.9974712e-06 -1.9974712e-06) to (5.8636631 5.8636631 5.8636631) with tilt (-1.2746134e-14 2.1690372e-15 4.7020897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289485 estimated absolute RMS force accuracy = 1.6570489e-05 estimated relative force accuracy = 1.1507568e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0017405465 -12.272353 1244956.4 1244956.4 1244956.4 -0.0615544 -0.014523661 -0.048281325 -12.272353 1244956.4 1244956.4 1244956.4 -0.0615544 -0.014523661 -0.048281325 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44884 ave 44884 max 44884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44884 Ave neighs/atom = 2244.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9979729e-06 -1.9974712e-06 -1.9974712e-06) to (5.8651356 5.8636631 5.8636631) with tilt (-1.2746134e-14 2.1690372e-15 4.7020897e-16) triclinic box = (-1.9979729e-06 -1.9979729e-06 -1.9974712e-06) to (5.8651356 5.8651356 5.8636631) with tilt (-1.2746134e-14 2.1690372e-15 4.7020897e-16) triclinic box = (-1.9979729e-06 -1.9979729e-06 -1.9979729e-06) to (5.8651356 5.8651356 5.8651356) with tilt (-1.2746134e-14 2.1690372e-15 4.7020897e-16) triclinic box = (-1.9979729e-06 -1.9979729e-06 -1.9979729e-06) to (5.8651356 5.8651356 5.8651356) with tilt (-1.2749335e-14 2.1690372e-15 4.7020897e-16) triclinic box = (-1.9979729e-06 -1.9979729e-06 -1.9979729e-06) to (5.8651356 5.8651356 5.8651356) with tilt (-1.2749335e-14 2.169582e-15 4.7020897e-16) triclinic box = (-1.9979729e-06 -1.9979729e-06 -1.9979729e-06) to (5.8651356 5.8651356 5.8651356) with tilt (-1.2749335e-14 2.169582e-15 4.7032706e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18289227 estimated absolute RMS force accuracy = 1.6568961e-05 estimated relative force accuracy = 1.1506507e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0017539675 -12.270169 1242563.8 1242563.8 1242563.8 0.018330921 0.014491504 0.018981017 -12.270169 1242563.8 1242563.8 1242563.8 0.018330921 0.014491504 0.018981017 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9984745e-06 -1.9979729e-06 -1.9979729e-06) to (5.8666082 5.8651356 5.8651356) with tilt (-1.2749335e-14 2.169582e-15 4.7032706e-16) triclinic box = (-1.9984745e-06 -1.9984745e-06 -1.9979729e-06) to (5.8666082 5.8666082 5.8651356) with tilt (-1.2749335e-14 2.169582e-15 4.7032706e-16) triclinic box = (-1.9984745e-06 -1.9984745e-06 -1.9984745e-06) to (5.8666082 5.8666082 5.8666082) with tilt (-1.2749335e-14 2.169582e-15 4.7032706e-16) triclinic box = (-1.9984745e-06 -1.9984745e-06 -1.9984745e-06) to (5.8666082 5.8666082 5.8666082) with tilt (-1.2752536e-14 2.169582e-15 4.7032706e-16) triclinic box = (-1.9984745e-06 -1.9984745e-06 -1.9984745e-06) to (5.8666082 5.8666082 5.8666082) with tilt (-1.2752536e-14 2.1701267e-15 4.7032706e-16) triclinic box = (-1.9984745e-06 -1.9984745e-06 -1.9984745e-06) to (5.8666082 5.8666082 5.8666082) with tilt (-1.2752536e-14 2.1701267e-15 4.7044514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828897 estimated absolute RMS force accuracy = 1.6567435e-05 estimated relative force accuracy = 1.1505447e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0017667235 -12.267979 1240177.7 1240177.7 1240177.6 -0.01149011 0.012368587 0.011097138 -12.267979 1240177.7 1240177.7 1240177.6 -0.01149011 0.012368587 0.011097138 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9989761e-06 -1.9984745e-06 -1.9984745e-06) to (5.8680807 5.8666082 5.8666082) with tilt (-1.2752536e-14 2.1701267e-15 4.7044514e-16) triclinic box = (-1.9989761e-06 -1.9989761e-06 -1.9984745e-06) to (5.8680807 5.8680807 5.8666082) with tilt (-1.2752536e-14 2.1701267e-15 4.7044514e-16) triclinic box = (-1.9989761e-06 -1.9989761e-06 -1.9989761e-06) to (5.8680807 5.8680807 5.8680807) with tilt (-1.2752536e-14 2.1701267e-15 4.7044514e-16) triclinic box = (-1.9989761e-06 -1.9989761e-06 -1.9989761e-06) to (5.8680807 5.8680807 5.8680807) with tilt (-1.2755737e-14 2.1701267e-15 4.7044514e-16) triclinic box = (-1.9989761e-06 -1.9989761e-06 -1.9989761e-06) to (5.8680807 5.8680807 5.8680807) with tilt (-1.2755737e-14 2.1706714e-15 4.7044514e-16) triclinic box = (-1.9989761e-06 -1.9989761e-06 -1.9989761e-06) to (5.8680807 5.8680807 5.8680807) with tilt (-1.2755737e-14 2.1706714e-15 4.7056323e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18288713 estimated absolute RMS force accuracy = 1.656591e-05 estimated relative force accuracy = 1.1504388e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0017769608 -12.2658 1237794.9 1237794.8 1237794.9 -0.0037977167 0.0021185095 0.0066605486 -12.2658 1237794.9 1237794.8 1237794.9 -0.0037977167 0.0021185095 0.0066605486 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9994777e-06 -1.9989761e-06 -1.9989761e-06) to (5.8695533 5.8680807 5.8680807) with tilt (-1.2755737e-14 2.1706714e-15 4.7056323e-16) triclinic box = (-1.9994777e-06 -1.9994777e-06 -1.9989761e-06) to (5.8695533 5.8695533 5.8680807) with tilt (-1.2755737e-14 2.1706714e-15 4.7056323e-16) triclinic box = (-1.9994777e-06 -1.9994777e-06 -1.9994777e-06) to (5.8695533 5.8695533 5.8695533) with tilt (-1.2755737e-14 2.1706714e-15 4.7056323e-16) triclinic box = (-1.9994777e-06 -1.9994777e-06 -1.9994777e-06) to (5.8695533 5.8695533 5.8695533) with tilt (-1.2758937e-14 2.1706714e-15 4.7056323e-16) triclinic box = (-1.9994777e-06 -1.9994777e-06 -1.9994777e-06) to (5.8695533 5.8695533 5.8695533) with tilt (-1.2758937e-14 2.1712161e-15 4.7056323e-16) triclinic box = (-1.9994777e-06 -1.9994777e-06 -1.9994777e-06) to (5.8695533 5.8695533 5.8695533) with tilt (-1.2758937e-14 2.1712161e-15 4.7068131e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18288455 estimated absolute RMS force accuracy = 1.6564387e-05 estimated relative force accuracy = 1.150333e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0017918631 -12.263603 1235417 1235417 1235416.9 0.059078554 0.041318553 0.024891515 -12.263603 1235417 1235417 1235416.9 0.059078554 0.041318553 0.024891515 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9999794e-06 -1.9994777e-06 -1.9994777e-06) to (5.8710258 5.8695533 5.8695533) with tilt (-1.2758937e-14 2.1712161e-15 4.7068131e-16) triclinic box = (-1.9999794e-06 -1.9999794e-06 -1.9994777e-06) to (5.8710258 5.8710258 5.8695533) with tilt (-1.2758937e-14 2.1712161e-15 4.7068131e-16) triclinic box = (-1.9999794e-06 -1.9999794e-06 -1.9999794e-06) to (5.8710258 5.8710258 5.8710258) with tilt (-1.2758937e-14 2.1712161e-15 4.7068131e-16) triclinic box = (-1.9999794e-06 -1.9999794e-06 -1.9999794e-06) to (5.8710258 5.8710258 5.8710258) with tilt (-1.2762138e-14 2.1712161e-15 4.7068131e-16) triclinic box = (-1.9999794e-06 -1.9999794e-06 -1.9999794e-06) to (5.8710258 5.8710258 5.8710258) with tilt (-1.2762138e-14 2.1717608e-15 4.7068131e-16) triclinic box = (-1.9999794e-06 -1.9999794e-06 -1.9999794e-06) to (5.8710258 5.8710258 5.8710258) with tilt (-1.2762138e-14 2.1717608e-15 4.7079939e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18288198 estimated absolute RMS force accuracy = 1.6562865e-05 estimated relative force accuracy = 1.1502273e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0018036945 -12.261419 1233045.2 1233045.2 1233045.2 -0.005213485 0.0023291505 -0.039887469 -12.261419 1233045.2 1233045.2 1233045.2 -0.005213485 0.0023291505 -0.039887469 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44788 ave 44788 max 44788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44788 Ave neighs/atom = 2239.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.000481e-06 -1.9999794e-06 -1.9999794e-06) to (5.8724984 5.8710258 5.8710258) with tilt (-1.2762138e-14 2.1717608e-15 4.7079939e-16) triclinic box = (-2.000481e-06 -2.000481e-06 -1.9999794e-06) to (5.8724984 5.8724984 5.8710258) with tilt (-1.2762138e-14 2.1717608e-15 4.7079939e-16) triclinic box = (-2.000481e-06 -2.000481e-06 -2.000481e-06) to (5.8724984 5.8724984 5.8724984) with tilt (-1.2762138e-14 2.1717608e-15 4.7079939e-16) triclinic box = (-2.000481e-06 -2.000481e-06 -2.000481e-06) to (5.8724984 5.8724984 5.8724984) with tilt (-1.2765339e-14 2.1717608e-15 4.7079939e-16) triclinic box = (-2.000481e-06 -2.000481e-06 -2.000481e-06) to (5.8724984 5.8724984 5.8724984) with tilt (-1.2765339e-14 2.1723055e-15 4.7079939e-16) triclinic box = (-2.000481e-06 -2.000481e-06 -2.000481e-06) to (5.8724984 5.8724984 5.8724984) with tilt (-1.2765339e-14 2.1723055e-15 4.7091748e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18287941 estimated absolute RMS force accuracy = 1.6561344e-05 estimated relative force accuracy = 1.1501217e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0018153519 -12.25923 1230677.8 1230677.8 1230677.8 0.0081856264 -0.010131189 -0.0001125596 -12.25923 1230677.8 1230677.8 1230677.8 0.0081856264 -0.010131189 -0.0001125596 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44596 ave 44596 max 44596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44596 Ave neighs/atom = 2229.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0009826e-06 -2.000481e-06 -2.000481e-06) to (5.8739709 5.8724984 5.8724984) with tilt (-1.2765339e-14 2.1723055e-15 4.7091748e-16) triclinic box = (-2.0009826e-06 -2.0009826e-06 -2.000481e-06) to (5.8739709 5.8739709 5.8724984) with tilt (-1.2765339e-14 2.1723055e-15 4.7091748e-16) triclinic box = (-2.0009826e-06 -2.0009826e-06 -2.0009826e-06) to (5.8739709 5.8739709 5.8739709) with tilt (-1.2765339e-14 2.1723055e-15 4.7091748e-16) triclinic box = (-2.0009826e-06 -2.0009826e-06 -2.0009826e-06) to (5.8739709 5.8739709 5.8739709) with tilt (-1.276854e-14 2.1723055e-15 4.7091748e-16) triclinic box = (-2.0009826e-06 -2.0009826e-06 -2.0009826e-06) to (5.8739709 5.8739709 5.8739709) with tilt (-1.276854e-14 2.1728502e-15 4.7091748e-16) triclinic box = (-2.0009826e-06 -2.0009826e-06 -2.0009826e-06) to (5.8739709 5.8739709 5.8739709) with tilt (-1.276854e-14 2.1728502e-15 4.7103556e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18287684 estimated absolute RMS force accuracy = 1.6559824e-05 estimated relative force accuracy = 1.1500162e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0018295629 -12.257052 1228313.9 1228313.9 1228313.8 -0.01140142 -0.025307039 -0.01385874 -12.257052 1228313.9 1228313.9 1228313.8 -0.01140142 -0.025307039 -0.01385874 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44596 ave 44596 max 44596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44596 Ave neighs/atom = 2229.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0014842e-06 -2.0009826e-06 -2.0009826e-06) to (5.8754434 5.8739709 5.8739709) with tilt (-1.276854e-14 2.1728502e-15 4.7103556e-16) triclinic box = (-2.0014842e-06 -2.0014842e-06 -2.0009826e-06) to (5.8754434 5.8754434 5.8739709) with tilt (-1.276854e-14 2.1728502e-15 4.7103556e-16) triclinic box = (-2.0014842e-06 -2.0014842e-06 -2.0014842e-06) to (5.8754434 5.8754434 5.8754434) with tilt (-1.276854e-14 2.1728502e-15 4.7103556e-16) triclinic box = (-2.0014842e-06 -2.0014842e-06 -2.0014842e-06) to (5.8754434 5.8754434 5.8754434) with tilt (-1.2771741e-14 2.1728502e-15 4.7103556e-16) triclinic box = (-2.0014842e-06 -2.0014842e-06 -2.0014842e-06) to (5.8754434 5.8754434 5.8754434) with tilt (-1.2771741e-14 2.1733949e-15 4.7103556e-16) triclinic box = (-2.0014842e-06 -2.0014842e-06 -2.0014842e-06) to (5.8754434 5.8754434 5.8754434) with tilt (-1.2771741e-14 2.1733949e-15 4.7115364e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18287427 estimated absolute RMS force accuracy = 1.6558307e-05 estimated relative force accuracy = 1.1499107e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0018413223 -12.254855 1225955.8 1225955.8 1225955.9 0.02433185 0.01527504 0.011881551 -12.254855 1225955.8 1225955.8 1225955.9 0.02433185 0.01527504 0.011881551 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44308 ave 44308 max 44308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44308 Ave neighs/atom = 2215.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0019859e-06 -2.0014842e-06 -2.0014842e-06) to (5.876916 5.8754434 5.8754434) with tilt (-1.2771741e-14 2.1733949e-15 4.7115364e-16) triclinic box = (-2.0019859e-06 -2.0019859e-06 -2.0014842e-06) to (5.876916 5.876916 5.8754434) with tilt (-1.2771741e-14 2.1733949e-15 4.7115364e-16) triclinic box = (-2.0019859e-06 -2.0019859e-06 -2.0019859e-06) to (5.876916 5.876916 5.876916) with tilt (-1.2771741e-14 2.1733949e-15 4.7115364e-16) triclinic box = (-2.0019859e-06 -2.0019859e-06 -2.0019859e-06) to (5.876916 5.876916 5.876916) with tilt (-1.2774942e-14 2.1733949e-15 4.7115364e-16) triclinic box = (-2.0019859e-06 -2.0019859e-06 -2.0019859e-06) to (5.876916 5.876916 5.876916) with tilt (-1.2774942e-14 2.1739396e-15 4.7115364e-16) triclinic box = (-2.0019859e-06 -2.0019859e-06 -2.0019859e-06) to (5.876916 5.876916 5.876916) with tilt (-1.2774942e-14 2.1739396e-15 4.7127173e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828717 estimated absolute RMS force accuracy = 1.655679e-05 estimated relative force accuracy = 1.1498054e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0018536061 -12.252668 1223602.3 1223602.4 1223602.4 -0.0016882154 -0.014319589 -0.0054063966 -12.252668 1223602.3 1223602.4 1223602.4 -0.0016882154 -0.014319589 -0.0054063966 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44308 ave 44308 max 44308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44308 Ave neighs/atom = 2215.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0024875e-06 -2.0019859e-06 -2.0019859e-06) to (5.8783885 5.876916 5.876916) with tilt (-1.2774942e-14 2.1739396e-15 4.7127173e-16) triclinic box = (-2.0024875e-06 -2.0024875e-06 -2.0019859e-06) to (5.8783885 5.8783885 5.876916) with tilt (-1.2774942e-14 2.1739396e-15 4.7127173e-16) triclinic box = (-2.0024875e-06 -2.0024875e-06 -2.0024875e-06) to (5.8783885 5.8783885 5.8783885) with tilt (-1.2774942e-14 2.1739396e-15 4.7127173e-16) triclinic box = (-2.0024875e-06 -2.0024875e-06 -2.0024875e-06) to (5.8783885 5.8783885 5.8783885) with tilt (-1.2778143e-14 2.1739396e-15 4.7127173e-16) triclinic box = (-2.0024875e-06 -2.0024875e-06 -2.0024875e-06) to (5.8783885 5.8783885 5.8783885) with tilt (-1.2778143e-14 2.1744843e-15 4.7127173e-16) triclinic box = (-2.0024875e-06 -2.0024875e-06 -2.0024875e-06) to (5.8783885 5.8783885 5.8783885) with tilt (-1.2778143e-14 2.1744843e-15 4.7138981e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18286913 estimated absolute RMS force accuracy = 1.6555275e-05 estimated relative force accuracy = 1.1497002e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0018648519 -12.250486 1221254.2 1221254.2 1221254.2 0.0095903474 0.0015255855 0.015166866 -12.250486 1221254.2 1221254.2 1221254.2 0.0095903474 0.0015255855 0.015166866 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44308 ave 44308 max 44308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44308 Ave neighs/atom = 2215.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0029891e-06 -2.0024875e-06 -2.0024875e-06) to (5.8798611 5.8783885 5.8783885) with tilt (-1.2778143e-14 2.1744843e-15 4.7138981e-16) triclinic box = (-2.0029891e-06 -2.0029891e-06 -2.0024875e-06) to (5.8798611 5.8798611 5.8783885) with tilt (-1.2778143e-14 2.1744843e-15 4.7138981e-16) triclinic box = (-2.0029891e-06 -2.0029891e-06 -2.0029891e-06) to (5.8798611 5.8798611 5.8798611) with tilt (-1.2778143e-14 2.1744843e-15 4.7138981e-16) triclinic box = (-2.0029891e-06 -2.0029891e-06 -2.0029891e-06) to (5.8798611 5.8798611 5.8798611) with tilt (-1.2781344e-14 2.1744843e-15 4.7138981e-16) triclinic box = (-2.0029891e-06 -2.0029891e-06 -2.0029891e-06) to (5.8798611 5.8798611 5.8798611) with tilt (-1.2781344e-14 2.1750291e-15 4.7138981e-16) triclinic box = (-2.0029891e-06 -2.0029891e-06 -2.0029891e-06) to (5.8798611 5.8798611 5.8798611) with tilt (-1.2781344e-14 2.1750291e-15 4.7150789e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18286656 estimated absolute RMS force accuracy = 1.6553761e-05 estimated relative force accuracy = 1.1495951e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0018787106 -12.248284 1218912.1 1218912.1 1218912.1 0.013716401 0.016608349 0.010224942 -12.248284 1218912.1 1218912.1 1218912.1 0.013716401 0.016608349 0.010224942 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 2172.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0034907e-06 -2.0029891e-06 -2.0029891e-06) to (5.8813336 5.8798611 5.8798611) with tilt (-1.2781344e-14 2.1750291e-15 4.7150789e-16) triclinic box = (-2.0034907e-06 -2.0034907e-06 -2.0029891e-06) to (5.8813336 5.8813336 5.8798611) with tilt (-1.2781344e-14 2.1750291e-15 4.7150789e-16) triclinic box = (-2.0034907e-06 -2.0034907e-06 -2.0034907e-06) to (5.8813336 5.8813336 5.8813336) with tilt (-1.2781344e-14 2.1750291e-15 4.7150789e-16) triclinic box = (-2.0034907e-06 -2.0034907e-06 -2.0034907e-06) to (5.8813336 5.8813336 5.8813336) with tilt (-1.2784545e-14 2.1750291e-15 4.7150789e-16) triclinic box = (-2.0034907e-06 -2.0034907e-06 -2.0034907e-06) to (5.8813336 5.8813336 5.8813336) with tilt (-1.2784545e-14 2.1755738e-15 4.7150789e-16) triclinic box = (-2.0034907e-06 -2.0034907e-06 -2.0034907e-06) to (5.8813336 5.8813336 5.8813336) with tilt (-1.2784545e-14 2.1755738e-15 4.7162598e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182864 estimated absolute RMS force accuracy = 1.6552249e-05 estimated relative force accuracy = 1.14949e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0018894598 -12.246095 1216573.6 1216573.7 1216573.6 -0.0074635115 0.0050548062 -0.00544577 -12.246095 1216573.6 1216573.7 1216573.6 -0.0074635115 0.0050548062 -0.00544577 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 2172.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0039924e-06 -2.0034907e-06 -2.0034907e-06) to (5.8828061 5.8813336 5.8813336) with tilt (-1.2784545e-14 2.1755738e-15 4.7162598e-16) triclinic box = (-2.0039924e-06 -2.0039924e-06 -2.0034907e-06) to (5.8828061 5.8828061 5.8813336) with tilt (-1.2784545e-14 2.1755738e-15 4.7162598e-16) triclinic box = (-2.0039924e-06 -2.0039924e-06 -2.0039924e-06) to (5.8828061 5.8828061 5.8828061) with tilt (-1.2784545e-14 2.1755738e-15 4.7162598e-16) triclinic box = (-2.0039924e-06 -2.0039924e-06 -2.0039924e-06) to (5.8828061 5.8828061 5.8828061) with tilt (-1.2787746e-14 2.1755738e-15 4.7162598e-16) triclinic box = (-2.0039924e-06 -2.0039924e-06 -2.0039924e-06) to (5.8828061 5.8828061 5.8828061) with tilt (-1.2787746e-14 2.1761185e-15 4.7162598e-16) triclinic box = (-2.0039924e-06 -2.0039924e-06 -2.0039924e-06) to (5.8828061 5.8828061 5.8828061) with tilt (-1.2787746e-14 2.1761185e-15 4.7174406e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18286143 estimated absolute RMS force accuracy = 1.6550737e-05 estimated relative force accuracy = 1.1493851e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0019013598 -12.243917 1214238.8 1214238.8 1214238.8 0.027789312 0.003553739 0.034488071 -12.243917 1214238.8 1214238.8 1214238.8 0.027789312 0.003553739 0.034488071 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 2172.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.004494e-06 -2.0039924e-06 -2.0039924e-06) to (5.8842787 5.8828061 5.8828061) with tilt (-1.2787746e-14 2.1761185e-15 4.7174406e-16) triclinic box = (-2.004494e-06 -2.004494e-06 -2.0039924e-06) to (5.8842787 5.8842787 5.8828061) with tilt (-1.2787746e-14 2.1761185e-15 4.7174406e-16) triclinic box = (-2.004494e-06 -2.004494e-06 -2.004494e-06) to (5.8842787 5.8842787 5.8842787) with tilt (-1.2787746e-14 2.1761185e-15 4.7174406e-16) triclinic box = (-2.004494e-06 -2.004494e-06 -2.004494e-06) to (5.8842787 5.8842787 5.8842787) with tilt (-1.2790947e-14 2.1761185e-15 4.7174406e-16) triclinic box = (-2.004494e-06 -2.004494e-06 -2.004494e-06) to (5.8842787 5.8842787 5.8842787) with tilt (-1.2790947e-14 2.1766632e-15 4.7174406e-16) triclinic box = (-2.004494e-06 -2.004494e-06 -2.004494e-06) to (5.8842787 5.8842787 5.8842787) with tilt (-1.2790947e-14 2.1766632e-15 4.7186215e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18285886 estimated absolute RMS force accuracy = 1.6549228e-05 estimated relative force accuracy = 1.1492803e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.001916259 -12.241725 1211910.4 1211910.4 1211910.3 0.0080540812 -0.015006924 -0.018175361 -12.241725 1211910.4 1211910.4 1211910.3 0.0080540812 -0.015006924 -0.018175361 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 2167.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0049956e-06 -2.004494e-06 -2.004494e-06) to (5.8857512 5.8842787 5.8842787) with tilt (-1.2790947e-14 2.1766632e-15 4.7186215e-16) triclinic box = (-2.0049956e-06 -2.0049956e-06 -2.004494e-06) to (5.8857512 5.8857512 5.8842787) with tilt (-1.2790947e-14 2.1766632e-15 4.7186215e-16) triclinic box = (-2.0049956e-06 -2.0049956e-06 -2.0049956e-06) to (5.8857512 5.8857512 5.8857512) with tilt (-1.2790947e-14 2.1766632e-15 4.7186215e-16) triclinic box = (-2.0049956e-06 -2.0049956e-06 -2.0049956e-06) to (5.8857512 5.8857512 5.8857512) with tilt (-1.2794148e-14 2.1766632e-15 4.7186215e-16) triclinic box = (-2.0049956e-06 -2.0049956e-06 -2.0049956e-06) to (5.8857512 5.8857512 5.8857512) with tilt (-1.2794148e-14 2.1772079e-15 4.7186215e-16) triclinic box = (-2.0049956e-06 -2.0049956e-06 -2.0049956e-06) to (5.8857512 5.8857512 5.8857512) with tilt (-1.2794148e-14 2.1772079e-15 4.7198023e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828563 estimated absolute RMS force accuracy = 1.654772e-05 estimated relative force accuracy = 1.1491755e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0019268915 -12.239518 1209588.3 1209588.3 1209588.3 -0.024927268 -0.028982597 -0.046179503 -12.239518 1209588.3 1209588.3 1209588.3 -0.024927268 -0.028982597 -0.046179503 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 2167.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0054972e-06 -2.0049956e-06 -2.0049956e-06) to (5.8872238 5.8857512 5.8857512) with tilt (-1.2794148e-14 2.1772079e-15 4.7198023e-16) triclinic box = (-2.0054972e-06 -2.0054972e-06 -2.0049956e-06) to (5.8872238 5.8872238 5.8857512) with tilt (-1.2794148e-14 2.1772079e-15 4.7198023e-16) triclinic box = (-2.0054972e-06 -2.0054972e-06 -2.0054972e-06) to (5.8872238 5.8872238 5.8872238) with tilt (-1.2794148e-14 2.1772079e-15 4.7198023e-16) triclinic box = (-2.0054972e-06 -2.0054972e-06 -2.0054972e-06) to (5.8872238 5.8872238 5.8872238) with tilt (-1.2797349e-14 2.1772079e-15 4.7198023e-16) triclinic box = (-2.0054972e-06 -2.0054972e-06 -2.0054972e-06) to (5.8872238 5.8872238 5.8872238) with tilt (-1.2797349e-14 2.1777526e-15 4.7198023e-16) triclinic box = (-2.0054972e-06 -2.0054972e-06 -2.0054972e-06) to (5.8872238 5.8872238 5.8872238) with tilt (-1.2797349e-14 2.1777526e-15 4.7209831e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18285373 estimated absolute RMS force accuracy = 1.6546213e-05 estimated relative force accuracy = 1.1490709e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0019386719 -12.237341 1207267.5 1207267.5 1207267.5 0.017573935 4.9578383e-05 0.0105456 -12.237341 1207267.5 1207267.5 1207267.5 0.017573935 4.9578383e-05 0.0105456 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 2162.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0059989e-06 -2.0054972e-06 -2.0054972e-06) to (5.8886963 5.8872238 5.8872238) with tilt (-1.2797349e-14 2.1777526e-15 4.7209831e-16) triclinic box = (-2.0059989e-06 -2.0059989e-06 -2.0054972e-06) to (5.8886963 5.8886963 5.8872238) with tilt (-1.2797349e-14 2.1777526e-15 4.7209831e-16) triclinic box = (-2.0059989e-06 -2.0059989e-06 -2.0059989e-06) to (5.8886963 5.8886963 5.8886963) with tilt (-1.2797349e-14 2.1777526e-15 4.7209831e-16) triclinic box = (-2.0059989e-06 -2.0059989e-06 -2.0059989e-06) to (5.8886963 5.8886963 5.8886963) with tilt (-1.280055e-14 2.1777526e-15 4.7209831e-16) triclinic box = (-2.0059989e-06 -2.0059989e-06 -2.0059989e-06) to (5.8886963 5.8886963 5.8886963) with tilt (-1.280055e-14 2.1782973e-15 4.7209831e-16) triclinic box = (-2.0059989e-06 -2.0059989e-06 -2.0059989e-06) to (5.8886963 5.8886963 5.8886963) with tilt (-1.280055e-14 2.1782973e-15 4.722164e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18285117 estimated absolute RMS force accuracy = 1.6544707e-05 estimated relative force accuracy = 1.1489663e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.001952917 -12.235144 1204956.1 1204956.2 1204956.1 -0.0041751038 -0.0091492131 -0.031022717 -12.235144 1204956.1 1204956.2 1204956.1 -0.0041751038 -0.0091492131 -0.031022717 Loop time of 4.8e-07 on 1 procs for 0 steps with 20 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0065005e-06 -2.0059989e-06 -2.0059989e-06) to (5.8901689 5.8886963 5.8886963) with tilt (-1.280055e-14 2.1782973e-15 4.722164e-16) triclinic box = (-2.0065005e-06 -2.0065005e-06 -2.0059989e-06) to (5.8901689 5.8901689 5.8886963) with tilt (-1.280055e-14 2.1782973e-15 4.722164e-16) triclinic box = (-2.0065005e-06 -2.0065005e-06 -2.0065005e-06) to (5.8901689 5.8901689 5.8901689) with tilt (-1.280055e-14 2.1782973e-15 4.722164e-16) triclinic box = (-2.0065005e-06 -2.0065005e-06 -2.0065005e-06) to (5.8901689 5.8901689 5.8901689) with tilt (-1.2803751e-14 2.1782973e-15 4.722164e-16) triclinic box = (-2.0065005e-06 -2.0065005e-06 -2.0065005e-06) to (5.8901689 5.8901689 5.8901689) with tilt (-1.2803751e-14 2.178842e-15 4.722164e-16) triclinic box = (-2.0065005e-06 -2.0065005e-06 -2.0065005e-06) to (5.8901689 5.8901689 5.8901689) with tilt (-1.2803751e-14 2.178842e-15 4.7233448e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828486 estimated absolute RMS force accuracy = 1.6543203e-05 estimated relative force accuracy = 1.1488619e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0019654512 -12.232948 1202646.8 1202646.7 1202646.8 -0.025249297 -0.030053693 -0.020348507 -12.232948 1202646.8 1202646.7 1202646.8 -0.025249297 -0.030053693 -0.020348507 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0070021e-06 -2.0065005e-06 -2.0065005e-06) to (5.8916414 5.8901689 5.8901689) with tilt (-1.2803751e-14 2.178842e-15 4.7233448e-16) triclinic box = (-2.0070021e-06 -2.0070021e-06 -2.0065005e-06) to (5.8916414 5.8916414 5.8901689) with tilt (-1.2803751e-14 2.178842e-15 4.7233448e-16) triclinic box = (-2.0070021e-06 -2.0070021e-06 -2.0070021e-06) to (5.8916414 5.8916414 5.8916414) with tilt (-1.2803751e-14 2.178842e-15 4.7233448e-16) triclinic box = (-2.0070021e-06 -2.0070021e-06 -2.0070021e-06) to (5.8916414 5.8916414 5.8916414) with tilt (-1.2806952e-14 2.178842e-15 4.7233448e-16) triclinic box = (-2.0070021e-06 -2.0070021e-06 -2.0070021e-06) to (5.8916414 5.8916414 5.8916414) with tilt (-1.2806952e-14 2.1793867e-15 4.7233448e-16) triclinic box = (-2.0070021e-06 -2.0070021e-06 -2.0070021e-06) to (5.8916414 5.8916414 5.8916414) with tilt (-1.2806952e-14 2.1793867e-15 4.7245256e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18284604 estimated absolute RMS force accuracy = 1.65417e-05 estimated relative force accuracy = 1.1487575e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0019767971 -12.230754 1200342.1 1200342.2 1200342.1 0.035389737 0.008103618 0.026822825 -12.230754 1200342.1 1200342.2 1200342.1 0.035389737 0.008103618 0.026822825 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0075037e-06 -2.0070021e-06 -2.0070021e-06) to (5.8931139 5.8916414 5.8916414) with tilt (-1.2806952e-14 2.1793867e-15 4.7245256e-16) triclinic box = (-2.0075037e-06 -2.0075037e-06 -2.0070021e-06) to (5.8931139 5.8931139 5.8916414) with tilt (-1.2806952e-14 2.1793867e-15 4.7245256e-16) triclinic box = (-2.0075037e-06 -2.0075037e-06 -2.0075037e-06) to (5.8931139 5.8931139 5.8931139) with tilt (-1.2806952e-14 2.1793867e-15 4.7245256e-16) triclinic box = (-2.0075037e-06 -2.0075037e-06 -2.0075037e-06) to (5.8931139 5.8931139 5.8931139) with tilt (-1.2810152e-14 2.1793867e-15 4.7245256e-16) triclinic box = (-2.0075037e-06 -2.0075037e-06 -2.0075037e-06) to (5.8931139 5.8931139 5.8931139) with tilt (-1.2810152e-14 2.1799315e-15 4.7245256e-16) triclinic box = (-2.0075037e-06 -2.0075037e-06 -2.0075037e-06) to (5.8931139 5.8931139 5.8931139) with tilt (-1.2810152e-14 2.1799315e-15 4.7257065e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18284348 estimated absolute RMS force accuracy = 1.6540199e-05 estimated relative force accuracy = 1.1486532e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.00198901 -12.228569 1198041.5 1198041.5 1198041.5 0.0095915674 -0.00068478387 -0.0015910932 -12.228569 1198041.5 1198041.5 1198041.5 0.0095915674 -0.00068478387 -0.0015910932 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0080054e-06 -2.0075037e-06 -2.0075037e-06) to (5.8945865 5.8931139 5.8931139) with tilt (-1.2810152e-14 2.1799315e-15 4.7257065e-16) triclinic box = (-2.0080054e-06 -2.0080054e-06 -2.0075037e-06) to (5.8945865 5.8945865 5.8931139) with tilt (-1.2810152e-14 2.1799315e-15 4.7257065e-16) triclinic box = (-2.0080054e-06 -2.0080054e-06 -2.0080054e-06) to (5.8945865 5.8945865 5.8945865) with tilt (-1.2810152e-14 2.1799315e-15 4.7257065e-16) triclinic box = (-2.0080054e-06 -2.0080054e-06 -2.0080054e-06) to (5.8945865 5.8945865 5.8945865) with tilt (-1.2813353e-14 2.1799315e-15 4.7257065e-16) triclinic box = (-2.0080054e-06 -2.0080054e-06 -2.0080054e-06) to (5.8945865 5.8945865 5.8945865) with tilt (-1.2813353e-14 2.1804762e-15 4.7257065e-16) triclinic box = (-2.0080054e-06 -2.0080054e-06 -2.0080054e-06) to (5.8945865 5.8945865 5.8945865) with tilt (-1.2813353e-14 2.1804762e-15 4.7268873e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18284092 estimated absolute RMS force accuracy = 1.6538698e-05 estimated relative force accuracy = 1.148549e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0020013533 -12.226376 1195745.5 1195745.5 1195745.5 -0.0060285959 0.01598994 -0.0032794107 -12.226376 1195745.5 1195745.5 1195745.5 -0.0060285959 0.01598994 -0.0032794107 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.008507e-06 -2.0080054e-06 -2.0080054e-06) to (5.896059 5.8945865 5.8945865) with tilt (-1.2813353e-14 2.1804762e-15 4.7268873e-16) triclinic box = (-2.008507e-06 -2.008507e-06 -2.0080054e-06) to (5.896059 5.896059 5.8945865) with tilt (-1.2813353e-14 2.1804762e-15 4.7268873e-16) triclinic box = (-2.008507e-06 -2.008507e-06 -2.008507e-06) to (5.896059 5.896059 5.896059) with tilt (-1.2813353e-14 2.1804762e-15 4.7268873e-16) triclinic box = (-2.008507e-06 -2.008507e-06 -2.008507e-06) to (5.896059 5.896059 5.896059) with tilt (-1.2816554e-14 2.1804762e-15 4.7268873e-16) triclinic box = (-2.008507e-06 -2.008507e-06 -2.008507e-06) to (5.896059 5.896059 5.896059) with tilt (-1.2816554e-14 2.1810209e-15 4.7268873e-16) triclinic box = (-2.008507e-06 -2.008507e-06 -2.008507e-06) to (5.896059 5.896059 5.896059) with tilt (-1.2816554e-14 2.1810209e-15 4.7280681e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18283835 estimated absolute RMS force accuracy = 1.65372e-05 estimated relative force accuracy = 1.148445e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0020139516 -12.224167 1193458.8 1193458.8 1193458.8 -0.017451417 -0.011026575 -0.019795952 -12.224167 1193458.8 1193458.8 1193458.8 -0.017451417 -0.011026575 -0.019795952 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42964 ave 42964 max 42964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42964 Ave neighs/atom = 2148.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0090086e-06 -2.008507e-06 -2.008507e-06) to (5.8975316 5.896059 5.896059) with tilt (-1.2816554e-14 2.1810209e-15 4.7280681e-16) triclinic box = (-2.0090086e-06 -2.0090086e-06 -2.008507e-06) to (5.8975316 5.8975316 5.896059) with tilt (-1.2816554e-14 2.1810209e-15 4.7280681e-16) triclinic box = (-2.0090086e-06 -2.0090086e-06 -2.0090086e-06) to (5.8975316 5.8975316 5.8975316) with tilt (-1.2816554e-14 2.1810209e-15 4.7280681e-16) triclinic box = (-2.0090086e-06 -2.0090086e-06 -2.0090086e-06) to (5.8975316 5.8975316 5.8975316) with tilt (-1.2819755e-14 2.1810209e-15 4.7280681e-16) triclinic box = (-2.0090086e-06 -2.0090086e-06 -2.0090086e-06) to (5.8975316 5.8975316 5.8975316) with tilt (-1.2819755e-14 2.1815656e-15 4.7280681e-16) triclinic box = (-2.0090086e-06 -2.0090086e-06 -2.0090086e-06) to (5.8975316 5.8975316 5.8975316) with tilt (-1.2819755e-14 2.1815656e-15 4.729249e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18283579 estimated absolute RMS force accuracy = 1.6535702e-05 estimated relative force accuracy = 1.148341e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0020250953 -12.221979 1191172.7 1191172.7 1191172.7 -0.03674079 -0.0097984039 -0.03368648 -12.221979 1191172.7 1191172.7 1191172.7 -0.03674079 -0.0097984039 -0.03368648 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42964 ave 42964 max 42964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42964 Ave neighs/atom = 2148.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0095102e-06 -2.0090086e-06 -2.0090086e-06) to (5.8990041 5.8975316 5.8975316) with tilt (-1.2819755e-14 2.1815656e-15 4.729249e-16) triclinic box = (-2.0095102e-06 -2.0095102e-06 -2.0090086e-06) to (5.8990041 5.8990041 5.8975316) with tilt (-1.2819755e-14 2.1815656e-15 4.729249e-16) triclinic box = (-2.0095102e-06 -2.0095102e-06 -2.0095102e-06) to (5.8990041 5.8990041 5.8990041) with tilt (-1.2819755e-14 2.1815656e-15 4.729249e-16) triclinic box = (-2.0095102e-06 -2.0095102e-06 -2.0095102e-06) to (5.8990041 5.8990041 5.8990041) with tilt (-1.2822956e-14 2.1815656e-15 4.729249e-16) triclinic box = (-2.0095102e-06 -2.0095102e-06 -2.0095102e-06) to (5.8990041 5.8990041 5.8990041) with tilt (-1.2822956e-14 2.1821103e-15 4.729249e-16) triclinic box = (-2.0095102e-06 -2.0095102e-06 -2.0095102e-06) to (5.8990041 5.8990041 5.8990041) with tilt (-1.2822956e-14 2.1821103e-15 4.7304298e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18283323 estimated absolute RMS force accuracy = 1.6534206e-05 estimated relative force accuracy = 1.1482371e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0020387098 -12.219795 1188885.5 1188885.5 1188885.5 0.012417489 0.0020421613 0.010010681 -12.219795 1188885.5 1188885.5 1188885.5 0.012417489 0.0020421613 0.010010681 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42964 ave 42964 max 42964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42964 Ave neighs/atom = 2148.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0100119e-06 -2.0095102e-06 -2.0095102e-06) to (5.9004767 5.8990041 5.8990041) with tilt (-1.2822956e-14 2.1821103e-15 4.7304298e-16) triclinic box = (-2.0100119e-06 -2.0100119e-06 -2.0095102e-06) to (5.9004767 5.9004767 5.8990041) with tilt (-1.2822956e-14 2.1821103e-15 4.7304298e-16) triclinic box = (-2.0100119e-06 -2.0100119e-06 -2.0100119e-06) to (5.9004767 5.9004767 5.9004767) with tilt (-1.2822956e-14 2.1821103e-15 4.7304298e-16) triclinic box = (-2.0100119e-06 -2.0100119e-06 -2.0100119e-06) to (5.9004767 5.9004767 5.9004767) with tilt (-1.2826157e-14 2.1821103e-15 4.7304298e-16) triclinic box = (-2.0100119e-06 -2.0100119e-06 -2.0100119e-06) to (5.9004767 5.9004767 5.9004767) with tilt (-1.2826157e-14 2.182655e-15 4.7304298e-16) triclinic box = (-2.0100119e-06 -2.0100119e-06 -2.0100119e-06) to (5.9004767 5.9004767 5.9004767) with tilt (-1.2826157e-14 2.182655e-15 4.7316107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18283067 estimated absolute RMS force accuracy = 1.6532712e-05 estimated relative force accuracy = 1.1481333e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0020511027 -12.217584 1186610.2 1186610.2 1186610.2 -0.010373102 -0.013655674 -0.017895979 -12.217584 1186610.2 1186610.2 1186610.2 -0.010373102 -0.013655674 -0.017895979 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0105135e-06 -2.0100119e-06 -2.0100119e-06) to (5.9019492 5.9004767 5.9004767) with tilt (-1.2826157e-14 2.182655e-15 4.7316107e-16) triclinic box = (-2.0105135e-06 -2.0105135e-06 -2.0100119e-06) to (5.9019492 5.9019492 5.9004767) with tilt (-1.2826157e-14 2.182655e-15 4.7316107e-16) triclinic box = (-2.0105135e-06 -2.0105135e-06 -2.0105135e-06) to (5.9019492 5.9019492 5.9019492) with tilt (-1.2826157e-14 2.182655e-15 4.7316107e-16) triclinic box = (-2.0105135e-06 -2.0105135e-06 -2.0105135e-06) to (5.9019492 5.9019492 5.9019492) with tilt (-1.2829358e-14 2.182655e-15 4.7316107e-16) triclinic box = (-2.0105135e-06 -2.0105135e-06 -2.0105135e-06) to (5.9019492 5.9019492 5.9019492) with tilt (-1.2829358e-14 2.1831997e-15 4.7316107e-16) triclinic box = (-2.0105135e-06 -2.0105135e-06 -2.0105135e-06) to (5.9019492 5.9019492 5.9019492) with tilt (-1.2829358e-14 2.1831997e-15 4.7327915e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282811 estimated absolute RMS force accuracy = 1.6531218e-05 estimated relative force accuracy = 1.1480296e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0020615106 -12.215394 1184338.3 1184338.4 1184338.4 -0.023319152 0.0053147246 -0.013803566 -12.215394 1184338.3 1184338.4 1184338.4 -0.023319152 0.0053147246 -0.013803566 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0110151e-06 -2.0105135e-06 -2.0105135e-06) to (5.9034217 5.9019492 5.9019492) with tilt (-1.2829358e-14 2.1831997e-15 4.7327915e-16) triclinic box = (-2.0110151e-06 -2.0110151e-06 -2.0105135e-06) to (5.9034217 5.9034217 5.9019492) with tilt (-1.2829358e-14 2.1831997e-15 4.7327915e-16) triclinic box = (-2.0110151e-06 -2.0110151e-06 -2.0110151e-06) to (5.9034217 5.9034217 5.9034217) with tilt (-1.2829358e-14 2.1831997e-15 4.7327915e-16) triclinic box = (-2.0110151e-06 -2.0110151e-06 -2.0110151e-06) to (5.9034217 5.9034217 5.9034217) with tilt (-1.2832559e-14 2.1831997e-15 4.7327915e-16) triclinic box = (-2.0110151e-06 -2.0110151e-06 -2.0110151e-06) to (5.9034217 5.9034217 5.9034217) with tilt (-1.2832559e-14 2.1837444e-15 4.7327915e-16) triclinic box = (-2.0110151e-06 -2.0110151e-06 -2.0110151e-06) to (5.9034217 5.9034217 5.9034217) with tilt (-1.2832559e-14 2.1837444e-15 4.7339723e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282556 estimated absolute RMS force accuracy = 1.6529726e-05 estimated relative force accuracy = 1.147926e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0020749513 -12.2132 1182073.2 1182073.2 1182073.2 0.010073999 0.0044230219 -0.0026108518 -12.2132 1182073.2 1182073.2 1182073.2 0.010073999 0.0044230219 -0.0026108518 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0115167e-06 -2.0110151e-06 -2.0110151e-06) to (5.9048943 5.9034217 5.9034217) with tilt (-1.2832559e-14 2.1837444e-15 4.7339723e-16) triclinic box = (-2.0115167e-06 -2.0115167e-06 -2.0110151e-06) to (5.9048943 5.9048943 5.9034217) with tilt (-1.2832559e-14 2.1837444e-15 4.7339723e-16) triclinic box = (-2.0115167e-06 -2.0115167e-06 -2.0115167e-06) to (5.9048943 5.9048943 5.9048943) with tilt (-1.2832559e-14 2.1837444e-15 4.7339723e-16) triclinic box = (-2.0115167e-06 -2.0115167e-06 -2.0115167e-06) to (5.9048943 5.9048943 5.9048943) with tilt (-1.283576e-14 2.1837444e-15 4.7339723e-16) triclinic box = (-2.0115167e-06 -2.0115167e-06 -2.0115167e-06) to (5.9048943 5.9048943 5.9048943) with tilt (-1.283576e-14 2.1842891e-15 4.7339723e-16) triclinic box = (-2.0115167e-06 -2.0115167e-06 -2.0115167e-06) to (5.9048943 5.9048943 5.9048943) with tilt (-1.283576e-14 2.1842891e-15 4.7351532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182823 estimated absolute RMS force accuracy = 1.6528236e-05 estimated relative force accuracy = 1.1478224e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.002085918 -12.210994 1179811.2 1179811.3 1179811.2 0.0032391972 -0.0073417647 0.0043529182 -12.210994 1179811.2 1179811.3 1179811.2 0.0032391972 -0.0073417647 0.0043529182 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0120184e-06 -2.0115167e-06 -2.0115167e-06) to (5.9063668 5.9048943 5.9048943) with tilt (-1.283576e-14 2.1842891e-15 4.7351532e-16) triclinic box = (-2.0120184e-06 -2.0120184e-06 -2.0115167e-06) to (5.9063668 5.9063668 5.9048943) with tilt (-1.283576e-14 2.1842891e-15 4.7351532e-16) triclinic box = (-2.0120184e-06 -2.0120184e-06 -2.0120184e-06) to (5.9063668 5.9063668 5.9063668) with tilt (-1.283576e-14 2.1842891e-15 4.7351532e-16) triclinic box = (-2.0120184e-06 -2.0120184e-06 -2.0120184e-06) to (5.9063668 5.9063668 5.9063668) with tilt (-1.2838961e-14 2.1842891e-15 4.7351532e-16) triclinic box = (-2.0120184e-06 -2.0120184e-06 -2.0120184e-06) to (5.9063668 5.9063668 5.9063668) with tilt (-1.2838961e-14 2.1848338e-15 4.7351532e-16) triclinic box = (-2.0120184e-06 -2.0120184e-06 -2.0120184e-06) to (5.9063668 5.9063668 5.9063668) with tilt (-1.2838961e-14 2.1848338e-15 4.736334e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282044 estimated absolute RMS force accuracy = 1.6526747e-05 estimated relative force accuracy = 1.147719e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0020986962 -12.208806 1177552.6 1177552.6 1177552.6 -0.0011931898 -0.0019676301 0.011802037 -12.208806 1177552.6 1177552.6 1177552.6 -0.0011931898 -0.0019676301 0.011802037 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.01252e-06 -2.0120184e-06 -2.0120184e-06) to (5.9078394 5.9063668 5.9063668) with tilt (-1.2838961e-14 2.1848338e-15 4.736334e-16) triclinic box = (-2.01252e-06 -2.01252e-06 -2.0120184e-06) to (5.9078394 5.9078394 5.9063668) with tilt (-1.2838961e-14 2.1848338e-15 4.736334e-16) triclinic box = (-2.01252e-06 -2.01252e-06 -2.01252e-06) to (5.9078394 5.9078394 5.9078394) with tilt (-1.2838961e-14 2.1848338e-15 4.736334e-16) triclinic box = (-2.01252e-06 -2.01252e-06 -2.01252e-06) to (5.9078394 5.9078394 5.9078394) with tilt (-1.2842162e-14 2.1848338e-15 4.736334e-16) triclinic box = (-2.01252e-06 -2.01252e-06 -2.01252e-06) to (5.9078394 5.9078394 5.9078394) with tilt (-1.2842162e-14 2.1853786e-15 4.736334e-16) triclinic box = (-2.01252e-06 -2.01252e-06 -2.01252e-06) to (5.9078394 5.9078394 5.9078394) with tilt (-1.2842162e-14 2.1853786e-15 4.7375148e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281788 estimated absolute RMS force accuracy = 1.6525259e-05 estimated relative force accuracy = 1.1476157e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0021110189 -12.206605 1175300 1175300.1 1175300 -0.020020933 0.0033194606 -0.026347697 -12.206605 1175300 1175300.1 1175300 -0.020020933 0.0033194606 -0.026347697 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0130216e-06 -2.01252e-06 -2.01252e-06) to (5.9093119 5.9078394 5.9078394) with tilt (-1.2842162e-14 2.1853786e-15 4.7375148e-16) triclinic box = (-2.0130216e-06 -2.0130216e-06 -2.01252e-06) to (5.9093119 5.9093119 5.9078394) with tilt (-1.2842162e-14 2.1853786e-15 4.7375148e-16) triclinic box = (-2.0130216e-06 -2.0130216e-06 -2.0130216e-06) to (5.9093119 5.9093119 5.9093119) with tilt (-1.2842162e-14 2.1853786e-15 4.7375148e-16) triclinic box = (-2.0130216e-06 -2.0130216e-06 -2.0130216e-06) to (5.9093119 5.9093119 5.9093119) with tilt (-1.2845363e-14 2.1853786e-15 4.7375148e-16) triclinic box = (-2.0130216e-06 -2.0130216e-06 -2.0130216e-06) to (5.9093119 5.9093119 5.9093119) with tilt (-1.2845363e-14 2.1859233e-15 4.7375148e-16) triclinic box = (-2.0130216e-06 -2.0130216e-06 -2.0130216e-06) to (5.9093119 5.9093119 5.9093119) with tilt (-1.2845363e-14 2.1859233e-15 4.7386957e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281533 estimated absolute RMS force accuracy = 1.6523772e-05 estimated relative force accuracy = 1.1475125e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0021220669 -12.204405 1173053.7 1173053.7 1173053.7 -2.0612147e-05 -0.016335219 -0.011208238 -12.204405 1173053.7 1173053.7 1173053.7 -2.0612147e-05 -0.016335219 -0.011208238 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0135232e-06 -2.0130216e-06 -2.0130216e-06) to (5.9107844 5.9093119 5.9093119) with tilt (-1.2845363e-14 2.1859233e-15 4.7386957e-16) triclinic box = (-2.0135232e-06 -2.0135232e-06 -2.0130216e-06) to (5.9107844 5.9107844 5.9093119) with tilt (-1.2845363e-14 2.1859233e-15 4.7386957e-16) triclinic box = (-2.0135232e-06 -2.0135232e-06 -2.0135232e-06) to (5.9107844 5.9107844 5.9107844) with tilt (-1.2845363e-14 2.1859233e-15 4.7386957e-16) triclinic box = (-2.0135232e-06 -2.0135232e-06 -2.0135232e-06) to (5.9107844 5.9107844 5.9107844) with tilt (-1.2848564e-14 2.1859233e-15 4.7386957e-16) triclinic box = (-2.0135232e-06 -2.0135232e-06 -2.0135232e-06) to (5.9107844 5.9107844 5.9107844) with tilt (-1.2848564e-14 2.186468e-15 4.7386957e-16) triclinic box = (-2.0135232e-06 -2.0135232e-06 -2.0135232e-06) to (5.9107844 5.9107844 5.9107844) with tilt (-1.2848564e-14 2.186468e-15 4.7398765e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281277 estimated absolute RMS force accuracy = 1.6522287e-05 estimated relative force accuracy = 1.1474093e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0021348111 -12.20221 1170809.1 1170809 1170809.1 0.012860445 0.0069993484 0.020568723 -12.20221 1170809.1 1170809 1170809.1 0.012860445 0.0069993484 0.020568723 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0140249e-06 -2.0135232e-06 -2.0135232e-06) to (5.912257 5.9107844 5.9107844) with tilt (-1.2848564e-14 2.186468e-15 4.7398765e-16) triclinic box = (-2.0140249e-06 -2.0140249e-06 -2.0135232e-06) to (5.912257 5.912257 5.9107844) with tilt (-1.2848564e-14 2.186468e-15 4.7398765e-16) triclinic box = (-2.0140249e-06 -2.0140249e-06 -2.0140249e-06) to (5.912257 5.912257 5.912257) with tilt (-1.2848564e-14 2.186468e-15 4.7398765e-16) triclinic box = (-2.0140249e-06 -2.0140249e-06 -2.0140249e-06) to (5.912257 5.912257 5.912257) with tilt (-1.2851765e-14 2.186468e-15 4.7398765e-16) triclinic box = (-2.0140249e-06 -2.0140249e-06 -2.0140249e-06) to (5.912257 5.912257 5.912257) with tilt (-1.2851765e-14 2.1870127e-15 4.7398765e-16) triclinic box = (-2.0140249e-06 -2.0140249e-06 -2.0140249e-06) to (5.912257 5.912257 5.912257) with tilt (-1.2851765e-14 2.1870127e-15 4.7410573e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281022 estimated absolute RMS force accuracy = 1.6520803e-05 estimated relative force accuracy = 1.1473063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0021428978 -12.200014 1168567.5 1168567.5 1168567.4 0.0050637866 0.0049629699 -0.0012892705 -12.200014 1168567.5 1168567.5 1168567.4 0.0050637866 0.0049629699 -0.0012892705 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42676 ave 42676 max 42676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42676 Ave neighs/atom = 2133.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0145265e-06 -2.0140249e-06 -2.0140249e-06) to (5.9137295 5.912257 5.912257) with tilt (-1.2851765e-14 2.1870127e-15 4.7410573e-16) triclinic box = (-2.0145265e-06 -2.0145265e-06 -2.0140249e-06) to (5.9137295 5.9137295 5.912257) with tilt (-1.2851765e-14 2.1870127e-15 4.7410573e-16) triclinic box = (-2.0145265e-06 -2.0145265e-06 -2.0145265e-06) to (5.9137295 5.9137295 5.9137295) with tilt (-1.2851765e-14 2.1870127e-15 4.7410573e-16) triclinic box = (-2.0145265e-06 -2.0145265e-06 -2.0145265e-06) to (5.9137295 5.9137295 5.9137295) with tilt (-1.2854966e-14 2.1870127e-15 4.7410573e-16) triclinic box = (-2.0145265e-06 -2.0145265e-06 -2.0145265e-06) to (5.9137295 5.9137295 5.9137295) with tilt (-1.2854966e-14 2.1875574e-15 4.7410573e-16) triclinic box = (-2.0145265e-06 -2.0145265e-06 -2.0145265e-06) to (5.9137295 5.9137295 5.9137295) with tilt (-1.2854966e-14 2.1875574e-15 4.7422382e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280766 estimated absolute RMS force accuracy = 1.6519321e-05 estimated relative force accuracy = 1.1472033e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.002157178 -12.197803 1166334.2 1166334.3 1166334.3 0.0050295604 -0.017215886 -0.0033293527 -12.197803 1166334.2 1166334.3 1166334.3 0.0050295604 -0.017215886 -0.0033293527 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42676 ave 42676 max 42676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42676 Ave neighs/atom = 2133.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0150281e-06 -2.0145265e-06 -2.0145265e-06) to (5.9152021 5.9137295 5.9137295) with tilt (-1.2854966e-14 2.1875574e-15 4.7422382e-16) triclinic box = (-2.0150281e-06 -2.0150281e-06 -2.0145265e-06) to (5.9152021 5.9152021 5.9137295) with tilt (-1.2854966e-14 2.1875574e-15 4.7422382e-16) triclinic box = (-2.0150281e-06 -2.0150281e-06 -2.0150281e-06) to (5.9152021 5.9152021 5.9152021) with tilt (-1.2854966e-14 2.1875574e-15 4.7422382e-16) triclinic box = (-2.0150281e-06 -2.0150281e-06 -2.0150281e-06) to (5.9152021 5.9152021 5.9152021) with tilt (-1.2858167e-14 2.1875574e-15 4.7422382e-16) triclinic box = (-2.0150281e-06 -2.0150281e-06 -2.0150281e-06) to (5.9152021 5.9152021 5.9152021) with tilt (-1.2858167e-14 2.1881021e-15 4.7422382e-16) triclinic box = (-2.0150281e-06 -2.0150281e-06 -2.0150281e-06) to (5.9152021 5.9152021 5.9152021) with tilt (-1.2858167e-14 2.1881021e-15 4.743419e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280511 estimated absolute RMS force accuracy = 1.6517839e-05 estimated relative force accuracy = 1.1471005e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0021686635 -12.195606 1164103.7 1164103.6 1164103.7 -0.0072419054 -0.011705991 -0.013193447 -12.195606 1164103.7 1164103.6 1164103.7 -0.0072419054 -0.011705991 -0.013193447 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42676 ave 42676 max 42676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42676 Ave neighs/atom = 2133.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0155297e-06 -2.0150281e-06 -2.0150281e-06) to (5.9166746 5.9152021 5.9152021) with tilt (-1.2858167e-14 2.1881021e-15 4.743419e-16) triclinic box = (-2.0155297e-06 -2.0155297e-06 -2.0150281e-06) to (5.9166746 5.9166746 5.9152021) with tilt (-1.2858167e-14 2.1881021e-15 4.743419e-16) triclinic box = (-2.0155297e-06 -2.0155297e-06 -2.0155297e-06) to (5.9166746 5.9166746 5.9166746) with tilt (-1.2858167e-14 2.1881021e-15 4.743419e-16) triclinic box = (-2.0155297e-06 -2.0155297e-06 -2.0155297e-06) to (5.9166746 5.9166746 5.9166746) with tilt (-1.2861367e-14 2.1881021e-15 4.743419e-16) triclinic box = (-2.0155297e-06 -2.0155297e-06 -2.0155297e-06) to (5.9166746 5.9166746 5.9166746) with tilt (-1.2861367e-14 2.1886468e-15 4.743419e-16) triclinic box = (-2.0155297e-06 -2.0155297e-06 -2.0155297e-06) to (5.9166746 5.9166746 5.9166746) with tilt (-1.2861367e-14 2.1886468e-15 4.7445998e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280256 estimated absolute RMS force accuracy = 1.651636e-05 estimated relative force accuracy = 1.1469977e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0021804663 -12.193407 1161877.6 1161877.6 1161877.6 0.015588938 0.0037896851 0.0013857914 -12.193407 1161877.6 1161877.6 1161877.6 0.015588938 0.0037896851 0.0013857914 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42676 ave 42676 max 42676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42676 Ave neighs/atom = 2133.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0160314e-06 -2.0155297e-06 -2.0155297e-06) to (5.9181472 5.9166746 5.9166746) with tilt (-1.2861367e-14 2.1886468e-15 4.7445998e-16) triclinic box = (-2.0160314e-06 -2.0160314e-06 -2.0155297e-06) to (5.9181472 5.9181472 5.9166746) with tilt (-1.2861367e-14 2.1886468e-15 4.7445998e-16) triclinic box = (-2.0160314e-06 -2.0160314e-06 -2.0160314e-06) to (5.9181472 5.9181472 5.9181472) with tilt (-1.2861367e-14 2.1886468e-15 4.7445998e-16) triclinic box = (-2.0160314e-06 -2.0160314e-06 -2.0160314e-06) to (5.9181472 5.9181472 5.9181472) with tilt (-1.2864568e-14 2.1886468e-15 4.7445998e-16) triclinic box = (-2.0160314e-06 -2.0160314e-06 -2.0160314e-06) to (5.9181472 5.9181472 5.9181472) with tilt (-1.2864568e-14 2.1891915e-15 4.7445998e-16) triclinic box = (-2.0160314e-06 -2.0160314e-06 -2.0160314e-06) to (5.9181472 5.9181472 5.9181472) with tilt (-1.2864568e-14 2.1891915e-15 4.7457807e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828 estimated absolute RMS force accuracy = 1.6514881e-05 estimated relative force accuracy = 1.146895e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0021932513 -12.191205 1159657 1159657.1 1159657 -0.014621309 -0.010351342 -0.0090855454 -12.191205 1159657 1159657.1 1159657 -0.014621309 -0.010351342 -0.0090855454 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42580 ave 42580 max 42580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42580 Ave neighs/atom = 2129 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.016533e-06 -2.0160314e-06 -2.0160314e-06) to (5.9196197 5.9181472 5.9181472) with tilt (-1.2864568e-14 2.1891915e-15 4.7457807e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.0160314e-06) to (5.9196197 5.9196197 5.9181472) with tilt (-1.2864568e-14 2.1891915e-15 4.7457807e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2864568e-14 2.1891915e-15 4.7457807e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1891915e-15 4.7457807e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1897362e-15 4.7457807e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1897362e-15 4.7469615e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279745 estimated absolute RMS force accuracy = 1.6513404e-05 estimated relative force accuracy = 1.1467924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 674 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0.0022051071 -12.189002 1157440.5 1157440.5 1157440.6 0.017531883 0.018758757 0.006749882 -12.189002 1157440.5 1157440.5 1157440.6 0.017531883 0.018758757 0.006749882 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1157440.5547987699974 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1897362e-15 4.7469615e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1897362e-15 4.7469615e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1897362e-15 4.7469615e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1897362e-15 4.7469615e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1897362e-15 4.7469615e-16) triclinic box = (-2.016533e-06 -2.016533e-06 -2.016533e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.2867769e-14 2.1897362e-15 4.7469615e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279745 estimated absolute RMS force accuracy = 1.6513404e-05 estimated relative force accuracy = 1.1467924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 674 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 674 0 -12.189002 1157440.5 1157440.5 1157440.6 0.017531883 0.018758757 0.0067498838 -12.189002 1157440.5 1157440.5 1157440.6 0.017531883 0.018758757 0.0067498838 676 0 -12.189002 1157440.4 1157440.4 1157440.3 -0.029887746 -0.0052422247 -0.024489137 -12.189002 1157440.4 1157440.4 1157440.3 -0.029887746 -0.0052422247 -0.024489137 Loop time of 0.0506462 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.1890019746751 -12.1890021092243 -12.1890021092243 Force two-norm initial, final = 259.55585 259.55582 Force max component initial, final = 149.85465 149.85462 Final line search alpha, max atom move = 2.5455986e-12 3.8146973e-10 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043868 | 0.043868 | 0.043868 | 0.0 | 86.62 Bond | 1.0041e-05 | 1.0041e-05 | 1.0041e-05 | 0.0 | 0.02 Kspace | 0.00015994 | 0.00015994 | 0.00015994 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027965 | 0.0027965 | 0.0027965 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.063e-06 | 6.063e-06 | 6.063e-06 | 0.0 | 0.01 Other | | 0.003806 | | | 7.51 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279745 estimated absolute RMS force accuracy = 1.6513404e-05 estimated relative force accuracy = 1.1467924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 676 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 676 0.0022052533 -12.189002 1157440.4 1157440.4 1157440.3 -0.029887846 -0.005242066 -0.024488992 -12.189002 1157440.4 1157440.4 1157440.3 -0.029887846 -0.005242066 -0.024488992 695 0.0017424967 -12.189002 1157440.5 1157440.5 1157440.5 -0.013123116 -0.020300677 0.0059979135 -12.189002 1157440.5 1157440.5 1157440.5 -0.013123116 -0.020300677 0.0059979135 Loop time of 0.0284937 on 1 procs for 19 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.1890021092239 -12.1890030288826 -12.1890023368804 Force two-norm initial, final = 0.011271673 0.0099460242 Force max component initial, final = 0.0022052533 0.0017424967 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026517 | 0.026517 | 0.026517 | 0.0 | 93.06 Bond | 4.829e-06 | 4.829e-06 | 4.829e-06 | 0.0 | 0.02 Kspace | 9.7442e-05 | 9.7442e-05 | 9.7442e-05 | 0.0 | 0.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 6.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001546 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 39 =========================== Changing box ... triclinic box = (-2.0424002e-06 -2.0526635e-06 -2.0526635e-06) to (5.8900216 5.9196197 5.9196197) with tilt (-1.1773225e-14 3.3608827e-15 8.9610734e-16) triclinic box = (-2.0424002e-06 -2.0424002e-06 -2.0526635e-06) to (5.8900216 5.8900216 5.9196197) with tilt (-1.1773225e-14 3.3608827e-15 8.9610734e-16) triclinic box = (-2.0424002e-06 -2.0424002e-06 -2.0424002e-06) to (5.8900216 5.8900216 5.8900216) with tilt (-1.1773225e-14 3.3608827e-15 8.9610734e-16) triclinic box = (-2.0424002e-06 -2.0424002e-06 -2.0424002e-06) to (5.8900216 5.8900216 5.8900216) with tilt (-1.1714359e-14 3.3608827e-15 8.9610734e-16) triclinic box = (-2.0424002e-06 -2.0424002e-06 -2.0424002e-06) to (5.8900216 5.8900216 5.8900216) with tilt (-1.1714359e-14 3.3440783e-15 8.9610734e-16) triclinic box = (-2.0424002e-06 -2.0424002e-06 -2.0424002e-06) to (5.8900216 5.8900216 5.8900216) with tilt (-1.1714359e-14 3.3440783e-15 8.9162681e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18284886 estimated absolute RMS force accuracy = 1.6543353e-05 estimated relative force accuracy = 1.1488723e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0015055931 -12.233167 1202877.7 1202877.7 1202877.7 -0.024939209 -0.010754915 -0.037213195 -12.233167 1202877.7 1202877.7 1202877.7 -0.024939209 -0.010754915 -0.037213195 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0429133e-06 -2.0424002e-06 -2.0424002e-06) to (5.8915015 5.8900216 5.8900216) with tilt (-1.1714359e-14 3.3440783e-15 8.9162681e-16) triclinic box = (-2.0429133e-06 -2.0429133e-06 -2.0424002e-06) to (5.8915015 5.8915015 5.8900216) with tilt (-1.1714359e-14 3.3440783e-15 8.9162681e-16) triclinic box = (-2.0429133e-06 -2.0429133e-06 -2.0429133e-06) to (5.8915015 5.8915015 5.8915015) with tilt (-1.1714359e-14 3.3440783e-15 8.9162681e-16) triclinic box = (-2.0429133e-06 -2.0429133e-06 -2.0429133e-06) to (5.8915015 5.8915015 5.8915015) with tilt (-1.1717302e-14 3.3440783e-15 8.9162681e-16) triclinic box = (-2.0429133e-06 -2.0429133e-06 -2.0429133e-06) to (5.8915015 5.8915015 5.8915015) with tilt (-1.1717302e-14 3.3449185e-15 8.9162681e-16) triclinic box = (-2.0429133e-06 -2.0429133e-06 -2.0429133e-06) to (5.8915015 5.8915015 5.8915015) with tilt (-1.1717302e-14 3.3449185e-15 8.9185083e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18284628 estimated absolute RMS force accuracy = 1.6541843e-05 estimated relative force accuracy = 1.1487674e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0015165172 -12.230962 1200561 1200561 1200561 -0.023930566 -0.0079921812 0.0089636959 -12.230962 1200561 1200561 1200561 -0.023930566 -0.0079921812 0.0089636959 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0434265e-06 -2.0429133e-06 -2.0429133e-06) to (5.8929814 5.8915015 5.8915015) with tilt (-1.1717302e-14 3.3449185e-15 8.9185083e-16) triclinic box = (-2.0434265e-06 -2.0434265e-06 -2.0429133e-06) to (5.8929814 5.8929814 5.8915015) with tilt (-1.1717302e-14 3.3449185e-15 8.9185083e-16) triclinic box = (-2.0434265e-06 -2.0434265e-06 -2.0434265e-06) to (5.8929814 5.8929814 5.8929814) with tilt (-1.1717302e-14 3.3449185e-15 8.9185083e-16) triclinic box = (-2.0434265e-06 -2.0434265e-06 -2.0434265e-06) to (5.8929814 5.8929814 5.8929814) with tilt (-1.1720246e-14 3.3449185e-15 8.9185083e-16) triclinic box = (-2.0434265e-06 -2.0434265e-06 -2.0434265e-06) to (5.8929814 5.8929814 5.8929814) with tilt (-1.1720246e-14 3.3457588e-15 8.9185083e-16) triclinic box = (-2.0434265e-06 -2.0434265e-06 -2.0434265e-06) to (5.8929814 5.8929814 5.8929814) with tilt (-1.1720246e-14 3.3457588e-15 8.9207486e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18284371 estimated absolute RMS force accuracy = 1.6540334e-05 estimated relative force accuracy = 1.1486626e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0015281847 -12.228765 1198248.6 1198248.6 1198248.6 -0.059452713 -0.024435872 -0.022359383 -12.228765 1198248.6 1198248.6 1198248.6 -0.059452713 -0.024435872 -0.022359383 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0439397e-06 -2.0434265e-06 -2.0434265e-06) to (5.8944614 5.8929814 5.8929814) with tilt (-1.1720246e-14 3.3457588e-15 8.9207486e-16) triclinic box = (-2.0439397e-06 -2.0439397e-06 -2.0434265e-06) to (5.8944614 5.8944614 5.8929814) with tilt (-1.1720246e-14 3.3457588e-15 8.9207486e-16) triclinic box = (-2.0439397e-06 -2.0439397e-06 -2.0439397e-06) to (5.8944614 5.8944614 5.8944614) with tilt (-1.1720246e-14 3.3457588e-15 8.9207486e-16) triclinic box = (-2.0439397e-06 -2.0439397e-06 -2.0439397e-06) to (5.8944614 5.8944614 5.8944614) with tilt (-1.1723189e-14 3.3457588e-15 8.9207486e-16) triclinic box = (-2.0439397e-06 -2.0439397e-06 -2.0439397e-06) to (5.8944614 5.8944614 5.8944614) with tilt (-1.1723189e-14 3.346599e-15 8.9207486e-16) triclinic box = (-2.0439397e-06 -2.0439397e-06 -2.0439397e-06) to (5.8944614 5.8944614 5.8944614) with tilt (-1.1723189e-14 3.346599e-15 8.9229889e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18284113 estimated absolute RMS force accuracy = 1.6538826e-05 estimated relative force accuracy = 1.1485579e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0015409518 -12.22656 1195940.8 1195940.9 1195940.9 -0.0088982573 -0.019111398 -0.014804428 -12.22656 1195940.8 1195940.9 1195940.9 -0.0088982573 -0.019111398 -0.014804428 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43060 ave 43060 max 43060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43060 Ave neighs/atom = 2153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0444528e-06 -2.0439397e-06 -2.0439397e-06) to (5.8959413 5.8944614 5.8944614) with tilt (-1.1723189e-14 3.346599e-15 8.9229889e-16) triclinic box = (-2.0444528e-06 -2.0444528e-06 -2.0439397e-06) to (5.8959413 5.8959413 5.8944614) with tilt (-1.1723189e-14 3.346599e-15 8.9229889e-16) triclinic box = (-2.0444528e-06 -2.0444528e-06 -2.0444528e-06) to (5.8959413 5.8959413 5.8959413) with tilt (-1.1723189e-14 3.346599e-15 8.9229889e-16) triclinic box = (-2.0444528e-06 -2.0444528e-06 -2.0444528e-06) to (5.8959413 5.8959413 5.8959413) with tilt (-1.1726132e-14 3.346599e-15 8.9229889e-16) triclinic box = (-2.0444528e-06 -2.0444528e-06 -2.0444528e-06) to (5.8959413 5.8959413 5.8959413) with tilt (-1.1726132e-14 3.3474392e-15 8.9229889e-16) triclinic box = (-2.0444528e-06 -2.0444528e-06 -2.0444528e-06) to (5.8959413 5.8959413 5.8959413) with tilt (-1.1726132e-14 3.3474392e-15 8.9252291e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18283856 estimated absolute RMS force accuracy = 1.6537319e-05 estimated relative force accuracy = 1.1484533e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0015534687 -12.224344 1193641.8 1193641.8 1193641.8 -0.00092544688 0.028510071 0.0031706851 -12.224344 1193641.8 1193641.8 1193641.8 -0.00092544688 0.028510071 0.0031706851 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42964 ave 42964 max 42964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42964 Ave neighs/atom = 2148.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.044966e-06 -2.0444528e-06 -2.0444528e-06) to (5.8974212 5.8959413 5.8959413) with tilt (-1.1726132e-14 3.3474392e-15 8.9252291e-16) triclinic box = (-2.044966e-06 -2.044966e-06 -2.0444528e-06) to (5.8974212 5.8974212 5.8959413) with tilt (-1.1726132e-14 3.3474392e-15 8.9252291e-16) triclinic box = (-2.044966e-06 -2.044966e-06 -2.044966e-06) to (5.8974212 5.8974212 5.8974212) with tilt (-1.1726132e-14 3.3474392e-15 8.9252291e-16) triclinic box = (-2.044966e-06 -2.044966e-06 -2.044966e-06) to (5.8974212 5.8974212 5.8974212) with tilt (-1.1729075e-14 3.3474392e-15 8.9252291e-16) triclinic box = (-2.044966e-06 -2.044966e-06 -2.044966e-06) to (5.8974212 5.8974212 5.8974212) with tilt (-1.1729075e-14 3.3482794e-15 8.9252291e-16) triclinic box = (-2.044966e-06 -2.044966e-06 -2.044966e-06) to (5.8974212 5.8974212 5.8974212) with tilt (-1.1729075e-14 3.3482794e-15 8.9274694e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18283599 estimated absolute RMS force accuracy = 1.6535814e-05 estimated relative force accuracy = 1.1483488e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0015645165 -12.222142 1191344.3 1191344.2 1191344.3 0.012353767 0.024634189 0.018260535 -12.222142 1191344.3 1191344.2 1191344.3 0.012353767 0.024634189 0.018260535 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42964 ave 42964 max 42964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42964 Ave neighs/atom = 2148.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0454792e-06 -2.044966e-06 -2.044966e-06) to (5.8989011 5.8974212 5.8974212) with tilt (-1.1729075e-14 3.3482794e-15 8.9274694e-16) triclinic box = (-2.0454792e-06 -2.0454792e-06 -2.044966e-06) to (5.8989011 5.8989011 5.8974212) with tilt (-1.1729075e-14 3.3482794e-15 8.9274694e-16) triclinic box = (-2.0454792e-06 -2.0454792e-06 -2.0454792e-06) to (5.8989011 5.8989011 5.8989011) with tilt (-1.1729075e-14 3.3482794e-15 8.9274694e-16) triclinic box = (-2.0454792e-06 -2.0454792e-06 -2.0454792e-06) to (5.8989011 5.8989011 5.8989011) with tilt (-1.1732019e-14 3.3482794e-15 8.9274694e-16) triclinic box = (-2.0454792e-06 -2.0454792e-06 -2.0454792e-06) to (5.8989011 5.8989011 5.8989011) with tilt (-1.1732019e-14 3.3491196e-15 8.9274694e-16) triclinic box = (-2.0454792e-06 -2.0454792e-06 -2.0454792e-06) to (5.8989011 5.8989011 5.8989011) with tilt (-1.1732019e-14 3.3491196e-15 8.9297097e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18283341 estimated absolute RMS force accuracy = 1.6534311e-05 estimated relative force accuracy = 1.1482443e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.001577851 -12.21995 1189045 1189045 1189045 0.0065666914 0.0094665589 0.019843706 -12.21995 1189045 1189045 1189045 0.0065666914 0.0094665589 0.019843706 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42964 ave 42964 max 42964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42964 Ave neighs/atom = 2148.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0459923e-06 -2.0454792e-06 -2.0454792e-06) to (5.900381 5.8989011 5.8989011) with tilt (-1.1732019e-14 3.3491196e-15 8.9297097e-16) triclinic box = (-2.0459923e-06 -2.0459923e-06 -2.0454792e-06) to (5.900381 5.900381 5.8989011) with tilt (-1.1732019e-14 3.3491196e-15 8.9297097e-16) triclinic box = (-2.0459923e-06 -2.0459923e-06 -2.0459923e-06) to (5.900381 5.900381 5.900381) with tilt (-1.1732019e-14 3.3491196e-15 8.9297097e-16) triclinic box = (-2.0459923e-06 -2.0459923e-06 -2.0459923e-06) to (5.900381 5.900381 5.900381) with tilt (-1.1734962e-14 3.3491196e-15 8.9297097e-16) triclinic box = (-2.0459923e-06 -2.0459923e-06 -2.0459923e-06) to (5.900381 5.900381 5.900381) with tilt (-1.1734962e-14 3.3499599e-15 8.9297097e-16) triclinic box = (-2.0459923e-06 -2.0459923e-06 -2.0459923e-06) to (5.900381 5.900381 5.900381) with tilt (-1.1734962e-14 3.3499599e-15 8.9319499e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18283084 estimated absolute RMS force accuracy = 1.6532809e-05 estimated relative force accuracy = 1.14814e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.001590147 -12.217729 1186757.8 1186757.8 1186757.8 -0.0080513472 -0.018354762 -0.019725503 -12.217729 1186757.8 1186757.8 1186757.8 -0.0080513472 -0.018354762 -0.019725503 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0465055e-06 -2.0459923e-06 -2.0459923e-06) to (5.9018609 5.900381 5.900381) with tilt (-1.1734962e-14 3.3499599e-15 8.9319499e-16) triclinic box = (-2.0465055e-06 -2.0465055e-06 -2.0459923e-06) to (5.9018609 5.9018609 5.900381) with tilt (-1.1734962e-14 3.3499599e-15 8.9319499e-16) triclinic box = (-2.0465055e-06 -2.0465055e-06 -2.0465055e-06) to (5.9018609 5.9018609 5.9018609) with tilt (-1.1734962e-14 3.3499599e-15 8.9319499e-16) triclinic box = (-2.0465055e-06 -2.0465055e-06 -2.0465055e-06) to (5.9018609 5.9018609 5.9018609) with tilt (-1.1737905e-14 3.3499599e-15 8.9319499e-16) triclinic box = (-2.0465055e-06 -2.0465055e-06 -2.0465055e-06) to (5.9018609 5.9018609 5.9018609) with tilt (-1.1737905e-14 3.3508001e-15 8.9319499e-16) triclinic box = (-2.0465055e-06 -2.0465055e-06 -2.0465055e-06) to (5.9018609 5.9018609 5.9018609) with tilt (-1.1737905e-14 3.3508001e-15 8.9341902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282827 estimated absolute RMS force accuracy = 1.6531308e-05 estimated relative force accuracy = 1.1480358e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.001599884 -12.215524 1184474.8 1184474.8 1184474.8 -0.029590556 -0.0003070031 -0.018089826 -12.215524 1184474.8 1184474.8 1184474.8 -0.029590556 -0.0003070031 -0.018089826 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0470187e-06 -2.0465055e-06 -2.0465055e-06) to (5.9033408 5.9018609 5.9018609) with tilt (-1.1737905e-14 3.3508001e-15 8.9341902e-16) triclinic box = (-2.0470187e-06 -2.0470187e-06 -2.0465055e-06) to (5.9033408 5.9033408 5.9018609) with tilt (-1.1737905e-14 3.3508001e-15 8.9341902e-16) triclinic box = (-2.0470187e-06 -2.0470187e-06 -2.0470187e-06) to (5.9033408 5.9033408 5.9033408) with tilt (-1.1737905e-14 3.3508001e-15 8.9341902e-16) triclinic box = (-2.0470187e-06 -2.0470187e-06 -2.0470187e-06) to (5.9033408 5.9033408 5.9033408) with tilt (-1.1740849e-14 3.3508001e-15 8.9341902e-16) triclinic box = (-2.0470187e-06 -2.0470187e-06 -2.0470187e-06) to (5.9033408 5.9033408 5.9033408) with tilt (-1.1740849e-14 3.3516403e-15 8.9341902e-16) triclinic box = (-2.0470187e-06 -2.0470187e-06 -2.0470187e-06) to (5.9033408 5.9033408 5.9033408) with tilt (-1.1740849e-14 3.3516403e-15 8.9364305e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828257 estimated absolute RMS force accuracy = 1.6529808e-05 estimated relative force accuracy = 1.1479317e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0016135504 -12.21332 1182197.9 1182197.8 1182197.9 -0.013932548 -0.022715289 0.010075931 -12.21332 1182197.9 1182197.8 1182197.9 -0.013932548 -0.022715289 0.010075931 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0475318e-06 -2.0470187e-06 -2.0470187e-06) to (5.9048207 5.9033408 5.9033408) with tilt (-1.1740849e-14 3.3516403e-15 8.9364305e-16) triclinic box = (-2.0475318e-06 -2.0475318e-06 -2.0470187e-06) to (5.9048207 5.9048207 5.9033408) with tilt (-1.1740849e-14 3.3516403e-15 8.9364305e-16) triclinic box = (-2.0475318e-06 -2.0475318e-06 -2.0475318e-06) to (5.9048207 5.9048207 5.9048207) with tilt (-1.1740849e-14 3.3516403e-15 8.9364305e-16) triclinic box = (-2.0475318e-06 -2.0475318e-06 -2.0475318e-06) to (5.9048207 5.9048207 5.9048207) with tilt (-1.1743792e-14 3.3516403e-15 8.9364305e-16) triclinic box = (-2.0475318e-06 -2.0475318e-06 -2.0475318e-06) to (5.9048207 5.9048207 5.9048207) with tilt (-1.1743792e-14 3.3524805e-15 8.9364305e-16) triclinic box = (-2.0475318e-06 -2.0475318e-06 -2.0475318e-06) to (5.9048207 5.9048207 5.9048207) with tilt (-1.1743792e-14 3.3524805e-15 8.9386708e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282313 estimated absolute RMS force accuracy = 1.652831e-05 estimated relative force accuracy = 1.1478276e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0016246237 -12.211103 1179924.4 1179924.3 1179924.3 -0.0013930496 0.0081817165 -0.015223705 -12.211103 1179924.4 1179924.3 1179924.3 -0.0013930496 0.0081817165 -0.015223705 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.048045e-06 -2.0475318e-06 -2.0475318e-06) to (5.9063006 5.9048207 5.9048207) with tilt (-1.1743792e-14 3.3524805e-15 8.9386708e-16) triclinic box = (-2.048045e-06 -2.048045e-06 -2.0475318e-06) to (5.9063006 5.9063006 5.9048207) with tilt (-1.1743792e-14 3.3524805e-15 8.9386708e-16) triclinic box = (-2.048045e-06 -2.048045e-06 -2.048045e-06) to (5.9063006 5.9063006 5.9063006) with tilt (-1.1743792e-14 3.3524805e-15 8.9386708e-16) triclinic box = (-2.048045e-06 -2.048045e-06 -2.048045e-06) to (5.9063006 5.9063006 5.9063006) with tilt (-1.1746735e-14 3.3524805e-15 8.9386708e-16) triclinic box = (-2.048045e-06 -2.048045e-06 -2.048045e-06) to (5.9063006 5.9063006 5.9063006) with tilt (-1.1746735e-14 3.3533207e-15 8.9386708e-16) triclinic box = (-2.048045e-06 -2.048045e-06 -2.048045e-06) to (5.9063006 5.9063006 5.9063006) with tilt (-1.1746735e-14 3.3533207e-15 8.940911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282056 estimated absolute RMS force accuracy = 1.6526813e-05 estimated relative force accuracy = 1.1477237e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0016369929 -12.208905 1177654.1 1177654.1 1177654.1 -0.015942083 -0.03148272 -0.024107652 -12.208905 1177654.1 1177654.1 1177654.1 -0.015942083 -0.03148272 -0.024107652 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0485582e-06 -2.048045e-06 -2.048045e-06) to (5.9077805 5.9063006 5.9063006) with tilt (-1.1746735e-14 3.3533207e-15 8.940911e-16) triclinic box = (-2.0485582e-06 -2.0485582e-06 -2.048045e-06) to (5.9077805 5.9077805 5.9063006) with tilt (-1.1746735e-14 3.3533207e-15 8.940911e-16) triclinic box = (-2.0485582e-06 -2.0485582e-06 -2.0485582e-06) to (5.9077805 5.9077805 5.9077805) with tilt (-1.1746735e-14 3.3533207e-15 8.940911e-16) triclinic box = (-2.0485582e-06 -2.0485582e-06 -2.0485582e-06) to (5.9077805 5.9077805 5.9077805) with tilt (-1.1749679e-14 3.3533207e-15 8.940911e-16) triclinic box = (-2.0485582e-06 -2.0485582e-06 -2.0485582e-06) to (5.9077805 5.9077805 5.9077805) with tilt (-1.1749679e-14 3.354161e-15 8.940911e-16) triclinic box = (-2.0485582e-06 -2.0485582e-06 -2.0485582e-06) to (5.9077805 5.9077805 5.9077805) with tilt (-1.1749679e-14 3.354161e-15 8.9431513e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281799 estimated absolute RMS force accuracy = 1.6525318e-05 estimated relative force accuracy = 1.1476198e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0016493524 -12.206694 1175390 1175390 1175390 -0.027719606 -0.030290039 -0.065450934 -12.206694 1175390 1175390 1175390 -0.027719606 -0.030290039 -0.065450934 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0490713e-06 -2.0485582e-06 -2.0485582e-06) to (5.9092604 5.9077805 5.9077805) with tilt (-1.1749679e-14 3.354161e-15 8.9431513e-16) triclinic box = (-2.0490713e-06 -2.0490713e-06 -2.0485582e-06) to (5.9092604 5.9092604 5.9077805) with tilt (-1.1749679e-14 3.354161e-15 8.9431513e-16) triclinic box = (-2.0490713e-06 -2.0490713e-06 -2.0490713e-06) to (5.9092604 5.9092604 5.9092604) with tilt (-1.1749679e-14 3.354161e-15 8.9431513e-16) triclinic box = (-2.0490713e-06 -2.0490713e-06 -2.0490713e-06) to (5.9092604 5.9092604 5.9092604) with tilt (-1.1752622e-14 3.354161e-15 8.9431513e-16) triclinic box = (-2.0490713e-06 -2.0490713e-06 -2.0490713e-06) to (5.9092604 5.9092604 5.9092604) with tilt (-1.1752622e-14 3.3550012e-15 8.9431513e-16) triclinic box = (-2.0490713e-06 -2.0490713e-06 -2.0490713e-06) to (5.9092604 5.9092604 5.9092604) with tilt (-1.1752622e-14 3.3550012e-15 8.9453916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281542 estimated absolute RMS force accuracy = 1.6523824e-05 estimated relative force accuracy = 1.1475161e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0016602034 -12.204483 1173132.2 1173132.2 1173132.2 0.031235872 -0.00017255848 0.026927548 -12.204483 1173132.2 1173132.2 1173132.2 0.031235872 -0.00017255848 0.026927548 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0495845e-06 -2.0490713e-06 -2.0490713e-06) to (5.9107403 5.9092604 5.9092604) with tilt (-1.1752622e-14 3.3550012e-15 8.9453916e-16) triclinic box = (-2.0495845e-06 -2.0495845e-06 -2.0490713e-06) to (5.9107403 5.9107403 5.9092604) with tilt (-1.1752622e-14 3.3550012e-15 8.9453916e-16) triclinic box = (-2.0495845e-06 -2.0495845e-06 -2.0495845e-06) to (5.9107403 5.9107403 5.9107403) with tilt (-1.1752622e-14 3.3550012e-15 8.9453916e-16) triclinic box = (-2.0495845e-06 -2.0495845e-06 -2.0495845e-06) to (5.9107403 5.9107403 5.9107403) with tilt (-1.1755565e-14 3.3550012e-15 8.9453916e-16) triclinic box = (-2.0495845e-06 -2.0495845e-06 -2.0495845e-06) to (5.9107403 5.9107403 5.9107403) with tilt (-1.1755565e-14 3.3558414e-15 8.9453916e-16) triclinic box = (-2.0495845e-06 -2.0495845e-06 -2.0495845e-06) to (5.9107403 5.9107403 5.9107403) with tilt (-1.1755565e-14 3.3558414e-15 8.9476318e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281285 estimated absolute RMS force accuracy = 1.6522331e-05 estimated relative force accuracy = 1.1474124e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0016727334 -12.202276 1170876.4 1170876.4 1170876.4 0.01694826 0.00099623018 0.013417148 -12.202276 1170876.4 1170876.4 1170876.4 0.01694826 0.00099623018 0.013417148 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42772 ave 42772 max 42772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42772 Ave neighs/atom = 2138.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0500977e-06 -2.0495845e-06 -2.0495845e-06) to (5.9122202 5.9107403 5.9107403) with tilt (-1.1755565e-14 3.3558414e-15 8.9476318e-16) triclinic box = (-2.0500977e-06 -2.0500977e-06 -2.0495845e-06) to (5.9122202 5.9122202 5.9107403) with tilt (-1.1755565e-14 3.3558414e-15 8.9476318e-16) triclinic box = (-2.0500977e-06 -2.0500977e-06 -2.0500977e-06) to (5.9122202 5.9122202 5.9122202) with tilt (-1.1755565e-14 3.3558414e-15 8.9476318e-16) triclinic box = (-2.0500977e-06 -2.0500977e-06 -2.0500977e-06) to (5.9122202 5.9122202 5.9122202) with tilt (-1.1758509e-14 3.3558414e-15 8.9476318e-16) triclinic box = (-2.0500977e-06 -2.0500977e-06 -2.0500977e-06) to (5.9122202 5.9122202 5.9122202) with tilt (-1.1758509e-14 3.3566816e-15 8.9476318e-16) triclinic box = (-2.0500977e-06 -2.0500977e-06 -2.0500977e-06) to (5.9122202 5.9122202 5.9122202) with tilt (-1.1758509e-14 3.3566816e-15 8.9498721e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281028 estimated absolute RMS force accuracy = 1.652084e-05 estimated relative force accuracy = 1.1473088e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.001680997 -12.200068 1168623.5 1168623.5 1168623.5 -0.024653594 -0.0085341085 0.0003148862 -12.200068 1168623.5 1168623.5 1168623.5 -0.024653594 -0.0085341085 0.0003148862 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42676 ave 42676 max 42676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42676 Ave neighs/atom = 2133.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0506108e-06 -2.0500977e-06 -2.0500977e-06) to (5.9137001 5.9122202 5.9122202) with tilt (-1.1758509e-14 3.3566816e-15 8.9498721e-16) triclinic box = (-2.0506108e-06 -2.0506108e-06 -2.0500977e-06) to (5.9137001 5.9137001 5.9122202) with tilt (-1.1758509e-14 3.3566816e-15 8.9498721e-16) triclinic box = (-2.0506108e-06 -2.0506108e-06 -2.0506108e-06) to (5.9137001 5.9137001 5.9137001) with tilt (-1.1758509e-14 3.3566816e-15 8.9498721e-16) triclinic box = (-2.0506108e-06 -2.0506108e-06 -2.0506108e-06) to (5.9137001 5.9137001 5.9137001) with tilt (-1.1761452e-14 3.3566816e-15 8.9498721e-16) triclinic box = (-2.0506108e-06 -2.0506108e-06 -2.0506108e-06) to (5.9137001 5.9137001 5.9137001) with tilt (-1.1761452e-14 3.3575218e-15 8.9498721e-16) triclinic box = (-2.0506108e-06 -2.0506108e-06 -2.0506108e-06) to (5.9137001 5.9137001 5.9137001) with tilt (-1.1761452e-14 3.3575218e-15 8.9521124e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280771 estimated absolute RMS force accuracy = 1.651935e-05 estimated relative force accuracy = 1.1472054e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0016947226 -12.197847 1166379 1166379 1166378.9 0.024511418 0.023254965 0.018012549 -12.197847 1166379 1166379 1166378.9 0.024511418 0.023254965 0.018012549 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42676 ave 42676 max 42676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42676 Ave neighs/atom = 2133.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.051124e-06 -2.0506108e-06 -2.0506108e-06) to (5.91518 5.9137001 5.9137001) with tilt (-1.1761452e-14 3.3575218e-15 8.9521124e-16) triclinic box = (-2.051124e-06 -2.051124e-06 -2.0506108e-06) to (5.91518 5.91518 5.9137001) with tilt (-1.1761452e-14 3.3575218e-15 8.9521124e-16) triclinic box = (-2.051124e-06 -2.051124e-06 -2.051124e-06) to (5.91518 5.91518 5.91518) with tilt (-1.1761452e-14 3.3575218e-15 8.9521124e-16) triclinic box = (-2.051124e-06 -2.051124e-06 -2.051124e-06) to (5.91518 5.91518 5.91518) with tilt (-1.1764395e-14 3.3575218e-15 8.9521124e-16) triclinic box = (-2.051124e-06 -2.051124e-06 -2.051124e-06) to (5.91518 5.91518 5.91518) with tilt (-1.1764395e-14 3.3583621e-15 8.9521124e-16) triclinic box = (-2.051124e-06 -2.051124e-06 -2.051124e-06) to (5.91518 5.91518 5.91518) with tilt (-1.1764395e-14 3.3583621e-15 8.9543526e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280515 estimated absolute RMS force accuracy = 1.6517862e-05 estimated relative force accuracy = 1.147102e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0017062362 -12.19564 1164137 1164137 1164137 0.018821197 -0.011195502 0.010079507 -12.19564 1164137 1164137 1164137 0.018821197 -0.011195502 0.010079507 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42676 ave 42676 max 42676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42676 Ave neighs/atom = 2133.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0516372e-06 -2.051124e-06 -2.051124e-06) to (5.9166599 5.91518 5.91518) with tilt (-1.1764395e-14 3.3583621e-15 8.9543526e-16) triclinic box = (-2.0516372e-06 -2.0516372e-06 -2.051124e-06) to (5.9166599 5.9166599 5.91518) with tilt (-1.1764395e-14 3.3583621e-15 8.9543526e-16) triclinic box = (-2.0516372e-06 -2.0516372e-06 -2.0516372e-06) to (5.9166599 5.9166599 5.9166599) with tilt (-1.1764395e-14 3.3583621e-15 8.9543526e-16) triclinic box = (-2.0516372e-06 -2.0516372e-06 -2.0516372e-06) to (5.9166599 5.9166599 5.9166599) with tilt (-1.1767338e-14 3.3583621e-15 8.9543526e-16) triclinic box = (-2.0516372e-06 -2.0516372e-06 -2.0516372e-06) to (5.9166599 5.9166599 5.9166599) with tilt (-1.1767338e-14 3.3592023e-15 8.9543526e-16) triclinic box = (-2.0516372e-06 -2.0516372e-06 -2.0516372e-06) to (5.9166599 5.9166599 5.9166599) with tilt (-1.1767338e-14 3.3592023e-15 8.9565929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280258 estimated absolute RMS force accuracy = 1.6516374e-05 estimated relative force accuracy = 1.1469987e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0017176737 -12.19343 1161899.6 1161899.6 1161899.6 0.0093762261 0.015249054 0.022981336 -12.19343 1161899.6 1161899.6 1161899.6 0.0093762261 0.015249054 0.022981336 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42676 ave 42676 max 42676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42676 Ave neighs/atom = 2133.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0521503e-06 -2.0516372e-06 -2.0516372e-06) to (5.9181398 5.9166599 5.9166599) with tilt (-1.1767338e-14 3.3592023e-15 8.9565929e-16) triclinic box = (-2.0521503e-06 -2.0521503e-06 -2.0516372e-06) to (5.9181398 5.9181398 5.9166599) with tilt (-1.1767338e-14 3.3592023e-15 8.9565929e-16) triclinic box = (-2.0521503e-06 -2.0521503e-06 -2.0521503e-06) to (5.9181398 5.9181398 5.9181398) with tilt (-1.1767338e-14 3.3592023e-15 8.9565929e-16) triclinic box = (-2.0521503e-06 -2.0521503e-06 -2.0521503e-06) to (5.9181398 5.9181398 5.9181398) with tilt (-1.1770282e-14 3.3592023e-15 8.9565929e-16) triclinic box = (-2.0521503e-06 -2.0521503e-06 -2.0521503e-06) to (5.9181398 5.9181398 5.9181398) with tilt (-1.1770282e-14 3.3600425e-15 8.9565929e-16) triclinic box = (-2.0521503e-06 -2.0521503e-06 -2.0521503e-06) to (5.9181398 5.9181398 5.9181398) with tilt (-1.1770282e-14 3.3600425e-15 8.9588332e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280002 estimated absolute RMS force accuracy = 1.6514888e-05 estimated relative force accuracy = 1.1468955e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0017306609 -12.191215 1159668.3 1159668.4 1159668.4 0.013111736 -0.0048333618 0.011578932 -12.191215 1159668.3 1159668.4 1159668.4 0.013111736 -0.0048333618 0.011578932 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42580 ave 42580 max 42580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42580 Ave neighs/atom = 2129 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0526635e-06 -2.0521503e-06 -2.0521503e-06) to (5.9196197 5.9181398 5.9181398) with tilt (-1.1770282e-14 3.3600425e-15 8.9588332e-16) triclinic box = (-2.0526635e-06 -2.0526635e-06 -2.0521503e-06) to (5.9196197 5.9196197 5.9181398) with tilt (-1.1770282e-14 3.3600425e-15 8.9588332e-16) triclinic box = (-2.0526635e-06 -2.0526635e-06 -2.0526635e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.1770282e-14 3.3600425e-15 8.9588332e-16) triclinic box = (-2.0526635e-06 -2.0526635e-06 -2.0526635e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.1773225e-14 3.3600425e-15 8.9588332e-16) triclinic box = (-2.0526635e-06 -2.0526635e-06 -2.0526635e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.1773225e-14 3.3608827e-15 8.9588332e-16) triclinic box = (-2.0526635e-06 -2.0526635e-06 -2.0526635e-06) to (5.9196197 5.9196197 5.9196197) with tilt (-1.1773225e-14 3.3608827e-15 8.9610734e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279745 estimated absolute RMS force accuracy = 1.6513404e-05 estimated relative force accuracy = 1.1467924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0017424353 -12.189002 1157440.5 1157440.5 1157440.5 -0.013123351 -0.020300753 0.0059976807 -12.189002 1157440.5 1157440.5 1157440.5 -0.013123351 -0.020300753 0.0059976807 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0531767e-06 -2.0526635e-06 -2.0526635e-06) to (5.9210996 5.9196197 5.9196197) with tilt (-1.1773225e-14 3.3608827e-15 8.9610734e-16) triclinic box = (-2.0531767e-06 -2.0531767e-06 -2.0526635e-06) to (5.9210996 5.9210996 5.9196197) with tilt (-1.1773225e-14 3.3608827e-15 8.9610734e-16) triclinic box = (-2.0531767e-06 -2.0531767e-06 -2.0531767e-06) to (5.9210996 5.9210996 5.9210996) with tilt (-1.1773225e-14 3.3608827e-15 8.9610734e-16) triclinic box = (-2.0531767e-06 -2.0531767e-06 -2.0531767e-06) to (5.9210996 5.9210996 5.9210996) with tilt (-1.1776168e-14 3.3608827e-15 8.9610734e-16) triclinic box = (-2.0531767e-06 -2.0531767e-06 -2.0531767e-06) to (5.9210996 5.9210996 5.9210996) with tilt (-1.1776168e-14 3.3617229e-15 8.9610734e-16) triclinic box = (-2.0531767e-06 -2.0531767e-06 -2.0531767e-06) to (5.9210996 5.9210996 5.9210996) with tilt (-1.1776168e-14 3.3617229e-15 8.9633137e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279489 estimated absolute RMS force accuracy = 1.6511921e-05 estimated relative force accuracy = 1.1466894e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0017542902 -12.186795 1155216.9 1155216.9 1155216.9 0.0034479016 -0.0001277178 -0.0012298479 -12.186795 1155216.9 1155216.9 1155216.9 0.0034479016 -0.0001277178 -0.0012298479 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0536898e-06 -2.0531767e-06 -2.0531767e-06) to (5.9225795 5.9210996 5.9210996) with tilt (-1.1776168e-14 3.3617229e-15 8.9633137e-16) triclinic box = (-2.0536898e-06 -2.0536898e-06 -2.0531767e-06) to (5.9225795 5.9225795 5.9210996) with tilt (-1.1776168e-14 3.3617229e-15 8.9633137e-16) triclinic box = (-2.0536898e-06 -2.0536898e-06 -2.0536898e-06) to (5.9225795 5.9225795 5.9225795) with tilt (-1.1776168e-14 3.3617229e-15 8.9633137e-16) triclinic box = (-2.0536898e-06 -2.0536898e-06 -2.0536898e-06) to (5.9225795 5.9225795 5.9225795) with tilt (-1.1779112e-14 3.3617229e-15 8.9633137e-16) triclinic box = (-2.0536898e-06 -2.0536898e-06 -2.0536898e-06) to (5.9225795 5.9225795 5.9225795) with tilt (-1.1779112e-14 3.3625632e-15 8.9633137e-16) triclinic box = (-2.0536898e-06 -2.0536898e-06 -2.0536898e-06) to (5.9225795 5.9225795 5.9225795) with tilt (-1.1779112e-14 3.3625632e-15 8.965554e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279233 estimated absolute RMS force accuracy = 1.6510439e-05 estimated relative force accuracy = 1.1465865e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0017655219 -12.184582 1152997.9 1152997.9 1152997.9 0.0091069481 0.022548103 0.044421925 -12.184582 1152997.9 1152997.9 1152997.9 0.0091069481 0.022548103 0.044421925 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.054203e-06 -2.0536898e-06 -2.0536898e-06) to (5.9240595 5.9225795 5.9225795) with tilt (-1.1779112e-14 3.3625632e-15 8.965554e-16) triclinic box = (-2.054203e-06 -2.054203e-06 -2.0536898e-06) to (5.9240595 5.9240595 5.9225795) with tilt (-1.1779112e-14 3.3625632e-15 8.965554e-16) triclinic box = (-2.054203e-06 -2.054203e-06 -2.054203e-06) to (5.9240595 5.9240595 5.9240595) with tilt (-1.1779112e-14 3.3625632e-15 8.965554e-16) triclinic box = (-2.054203e-06 -2.054203e-06 -2.054203e-06) to (5.9240595 5.9240595 5.9240595) with tilt (-1.1782055e-14 3.3625632e-15 8.965554e-16) triclinic box = (-2.054203e-06 -2.054203e-06 -2.054203e-06) to (5.9240595 5.9240595 5.9240595) with tilt (-1.1782055e-14 3.3634034e-15 8.965554e-16) triclinic box = (-2.054203e-06 -2.054203e-06 -2.054203e-06) to (5.9240595 5.9240595 5.9240595) with tilt (-1.1782055e-14 3.3634034e-15 8.9677942e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278976 estimated absolute RMS force accuracy = 1.6508958e-05 estimated relative force accuracy = 1.1464837e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0017771452 -12.182362 1150784 1150784 1150784 -0.013266666 0.01937282 0.023277381 -12.182362 1150784 1150784 1150784 -0.013266666 0.01937282 0.023277381 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0547162e-06 -2.054203e-06 -2.054203e-06) to (5.9255394 5.9240595 5.9240595) with tilt (-1.1782055e-14 3.3634034e-15 8.9677942e-16) triclinic box = (-2.0547162e-06 -2.0547162e-06 -2.054203e-06) to (5.9255394 5.9255394 5.9240595) with tilt (-1.1782055e-14 3.3634034e-15 8.9677942e-16) triclinic box = (-2.0547162e-06 -2.0547162e-06 -2.0547162e-06) to (5.9255394 5.9255394 5.9255394) with tilt (-1.1782055e-14 3.3634034e-15 8.9677942e-16) triclinic box = (-2.0547162e-06 -2.0547162e-06 -2.0547162e-06) to (5.9255394 5.9255394 5.9255394) with tilt (-1.1784998e-14 3.3634034e-15 8.9677942e-16) triclinic box = (-2.0547162e-06 -2.0547162e-06 -2.0547162e-06) to (5.9255394 5.9255394 5.9255394) with tilt (-1.1784998e-14 3.3642436e-15 8.9677942e-16) triclinic box = (-2.0547162e-06 -2.0547162e-06 -2.0547162e-06) to (5.9255394 5.9255394 5.9255394) with tilt (-1.1784998e-14 3.3642436e-15 8.9700345e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827872 estimated absolute RMS force accuracy = 1.6507479e-05 estimated relative force accuracy = 1.146381e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0017903015 -12.180157 1148574.2 1148574.3 1148574.3 -0.0056917668 -0.0076319707 0.0093864948 -12.180157 1148574.2 1148574.3 1148574.3 -0.0056917668 -0.0076319707 0.0093864948 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0552293e-06 -2.0547162e-06 -2.0547162e-06) to (5.9270193 5.9255394 5.9255394) with tilt (-1.1784998e-14 3.3642436e-15 8.9700345e-16) triclinic box = (-2.0552293e-06 -2.0552293e-06 -2.0547162e-06) to (5.9270193 5.9270193 5.9255394) with tilt (-1.1784998e-14 3.3642436e-15 8.9700345e-16) triclinic box = (-2.0552293e-06 -2.0552293e-06 -2.0552293e-06) to (5.9270193 5.9270193 5.9270193) with tilt (-1.1784998e-14 3.3642436e-15 8.9700345e-16) triclinic box = (-2.0552293e-06 -2.0552293e-06 -2.0552293e-06) to (5.9270193 5.9270193 5.9270193) with tilt (-1.1787942e-14 3.3642436e-15 8.9700345e-16) triclinic box = (-2.0552293e-06 -2.0552293e-06 -2.0552293e-06) to (5.9270193 5.9270193 5.9270193) with tilt (-1.1787942e-14 3.3650838e-15 8.9700345e-16) triclinic box = (-2.0552293e-06 -2.0552293e-06 -2.0552293e-06) to (5.9270193 5.9270193 5.9270193) with tilt (-1.1787942e-14 3.3650838e-15 8.9722748e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278464 estimated absolute RMS force accuracy = 1.6506001e-05 estimated relative force accuracy = 1.1462784e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018023131 -12.177944 1146369.4 1146369.4 1146369.4 0.02140442 0.015816886 0.009596114 -12.177944 1146369.4 1146369.4 1146369.4 0.02140442 0.015816886 0.009596114 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0557425e-06 -2.0552293e-06 -2.0552293e-06) to (5.9284992 5.9270193 5.9270193) with tilt (-1.1787942e-14 3.3650838e-15 8.9722748e-16) triclinic box = (-2.0557425e-06 -2.0557425e-06 -2.0552293e-06) to (5.9284992 5.9284992 5.9270193) with tilt (-1.1787942e-14 3.3650838e-15 8.9722748e-16) triclinic box = (-2.0557425e-06 -2.0557425e-06 -2.0557425e-06) to (5.9284992 5.9284992 5.9284992) with tilt (-1.1787942e-14 3.3650838e-15 8.9722748e-16) triclinic box = (-2.0557425e-06 -2.0557425e-06 -2.0557425e-06) to (5.9284992 5.9284992 5.9284992) with tilt (-1.1790885e-14 3.3650838e-15 8.9722748e-16) triclinic box = (-2.0557425e-06 -2.0557425e-06 -2.0557425e-06) to (5.9284992 5.9284992 5.9284992) with tilt (-1.1790885e-14 3.365924e-15 8.9722748e-16) triclinic box = (-2.0557425e-06 -2.0557425e-06 -2.0557425e-06) to (5.9284992 5.9284992 5.9284992) with tilt (-1.1790885e-14 3.365924e-15 8.974515e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278208 estimated absolute RMS force accuracy = 1.6504525e-05 estimated relative force accuracy = 1.1461758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018127058 -12.175722 1144169.9 1144169.9 1144169.9 -0.0048276528 -0.0084030828 -0.008021068 -12.175722 1144169.9 1144169.9 1144169.9 -0.0048276528 -0.0084030828 -0.008021068 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0562557e-06 -2.0557425e-06 -2.0557425e-06) to (5.9299791 5.9284992 5.9284992) with tilt (-1.1790885e-14 3.365924e-15 8.974515e-16) triclinic box = (-2.0562557e-06 -2.0562556e-06 -2.0557425e-06) to (5.9299791 5.9299791 5.9284992) with tilt (-1.1790885e-14 3.365924e-15 8.974515e-16) triclinic box = (-2.0562557e-06 -2.0562556e-06 -2.0562556e-06) to (5.9299791 5.9299791 5.9299791) with tilt (-1.1790885e-14 3.365924e-15 8.974515e-16) triclinic box = (-2.0562557e-06 -2.0562556e-06 -2.0562556e-06) to (5.9299791 5.9299791 5.9299791) with tilt (-1.1793828e-14 3.365924e-15 8.974515e-16) triclinic box = (-2.0562557e-06 -2.0562556e-06 -2.0562556e-06) to (5.9299791 5.9299791 5.9299791) with tilt (-1.1793828e-14 3.3667643e-15 8.974515e-16) triclinic box = (-2.0562557e-06 -2.0562556e-06 -2.0562556e-06) to (5.9299791 5.9299791 5.9299791) with tilt (-1.1793828e-14 3.3667643e-15 8.9767553e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277952 estimated absolute RMS force accuracy = 1.650305e-05 estimated relative force accuracy = 1.1460734e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018256025 -12.173511 1141974 1141974 1141974 0.021831035 0.020350404 0.019276546 -12.173511 1141974 1141974 1141974 0.021831035 0.020350404 0.019276546 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0567688e-06 -2.0562556e-06 -2.0562556e-06) to (5.931459 5.9299791 5.9299791) with tilt (-1.1793828e-14 3.3667643e-15 8.9767553e-16) triclinic box = (-2.0567688e-06 -2.0567688e-06 -2.0562556e-06) to (5.931459 5.931459 5.9299791) with tilt (-1.1793828e-14 3.3667643e-15 8.9767553e-16) triclinic box = (-2.0567688e-06 -2.0567688e-06 -2.0567688e-06) to (5.931459 5.931459 5.931459) with tilt (-1.1793828e-14 3.3667643e-15 8.9767553e-16) triclinic box = (-2.0567688e-06 -2.0567688e-06 -2.0567688e-06) to (5.931459 5.931459 5.931459) with tilt (-1.1796772e-14 3.3667643e-15 8.9767553e-16) triclinic box = (-2.0567688e-06 -2.0567688e-06 -2.0567688e-06) to (5.931459 5.931459 5.931459) with tilt (-1.1796772e-14 3.3676045e-15 8.9767553e-16) triclinic box = (-2.0567688e-06 -2.0567688e-06 -2.0567688e-06) to (5.931459 5.931459 5.931459) with tilt (-1.1796772e-14 3.3676045e-15 8.9789956e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277696 estimated absolute RMS force accuracy = 1.6501576e-05 estimated relative force accuracy = 1.145971e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018380391 -12.171304 1139782.2 1139782.2 1139782.2 -0.022575483 -0.0035485198 0.0087037561 -12.171304 1139782.2 1139782.2 1139782.2 -0.022575483 -0.0035485198 0.0087037561 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.057282e-06 -2.0567688e-06 -2.0567688e-06) to (5.9329389 5.931459 5.931459) with tilt (-1.1796772e-14 3.3676045e-15 8.9789956e-16) triclinic box = (-2.057282e-06 -2.057282e-06 -2.0567688e-06) to (5.9329389 5.9329389 5.931459) with tilt (-1.1796772e-14 3.3676045e-15 8.9789956e-16) triclinic box = (-2.057282e-06 -2.057282e-06 -2.057282e-06) to (5.9329389 5.9329389 5.9329389) with tilt (-1.1796772e-14 3.3676045e-15 8.9789956e-16) triclinic box = (-2.057282e-06 -2.057282e-06 -2.057282e-06) to (5.9329389 5.9329389 5.9329389) with tilt (-1.1799715e-14 3.3676045e-15 8.9789956e-16) triclinic box = (-2.057282e-06 -2.057282e-06 -2.057282e-06) to (5.9329389 5.9329389 5.9329389) with tilt (-1.1799715e-14 3.3684447e-15 8.9789956e-16) triclinic box = (-2.057282e-06 -2.057282e-06 -2.057282e-06) to (5.9329389 5.9329389 5.9329389) with tilt (-1.1799715e-14 3.3684447e-15 8.9812359e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827744 estimated absolute RMS force accuracy = 1.6500104e-05 estimated relative force accuracy = 1.1458688e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018501969 -12.169081 1137595.9 1137595.9 1137595.9 -0.013320848 -0.018299035 -0.027981879 -12.169081 1137595.9 1137595.9 1137595.9 -0.013320848 -0.018299035 -0.027981879 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0577951e-06 -2.057282e-06 -2.057282e-06) to (5.9344188 5.9329389 5.9329389) with tilt (-1.1799715e-14 3.3684447e-15 8.9812359e-16) triclinic box = (-2.0577951e-06 -2.0577951e-06 -2.057282e-06) to (5.9344188 5.9344188 5.9329389) with tilt (-1.1799715e-14 3.3684447e-15 8.9812359e-16) triclinic box = (-2.0577951e-06 -2.0577951e-06 -2.0577951e-06) to (5.9344188 5.9344188 5.9344188) with tilt (-1.1799715e-14 3.3684447e-15 8.9812359e-16) triclinic box = (-2.0577951e-06 -2.0577951e-06 -2.0577951e-06) to (5.9344188 5.9344188 5.9344188) with tilt (-1.1802658e-14 3.3684447e-15 8.9812359e-16) triclinic box = (-2.0577951e-06 -2.0577951e-06 -2.0577951e-06) to (5.9344188 5.9344188 5.9344188) with tilt (-1.1802658e-14 3.3692849e-15 8.9812359e-16) triclinic box = (-2.0577951e-06 -2.0577951e-06 -2.0577951e-06) to (5.9344188 5.9344188 5.9344188) with tilt (-1.1802658e-14 3.3692849e-15 8.9834761e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277184 estimated absolute RMS force accuracy = 1.6498633e-05 estimated relative force accuracy = 1.1457666e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018608582 -12.166863 1135414 1135414 1135414 -0.010345787 0.0086154748 0.022123958 -12.166863 1135414 1135414 1135414 -0.010345787 0.0086154748 0.022123958 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0583083e-06 -2.0577951e-06 -2.0577951e-06) to (5.9358987 5.9344188 5.9344188) with tilt (-1.1802658e-14 3.3692849e-15 8.9834761e-16) triclinic box = (-2.0583083e-06 -2.0583083e-06 -2.0577951e-06) to (5.9358987 5.9358987 5.9344188) with tilt (-1.1802658e-14 3.3692849e-15 8.9834761e-16) triclinic box = (-2.0583083e-06 -2.0583083e-06 -2.0583083e-06) to (5.9358987 5.9358987 5.9358987) with tilt (-1.1802658e-14 3.3692849e-15 8.9834761e-16) triclinic box = (-2.0583083e-06 -2.0583083e-06 -2.0583083e-06) to (5.9358987 5.9358987 5.9358987) with tilt (-1.1805601e-14 3.3692849e-15 8.9834761e-16) triclinic box = (-2.0583083e-06 -2.0583083e-06 -2.0583083e-06) to (5.9358987 5.9358987 5.9358987) with tilt (-1.1805601e-14 3.3701252e-15 8.9834761e-16) triclinic box = (-2.0583083e-06 -2.0583083e-06 -2.0583083e-06) to (5.9358987 5.9358987 5.9358987) with tilt (-1.1805601e-14 3.3701252e-15 8.9857164e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276928 estimated absolute RMS force accuracy = 1.6497163e-05 estimated relative force accuracy = 1.1456646e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018739912 -12.164652 1133236.3 1133236.3 1133236.3 -0.0082094481 0.0056254832 -0.022309535 -12.164652 1133236.3 1133236.3 1133236.3 -0.0082094481 0.0056254832 -0.022309535 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0588215e-06 -2.0583083e-06 -2.0583083e-06) to (5.9373786 5.9358987 5.9358987) with tilt (-1.1805601e-14 3.3701252e-15 8.9857164e-16) triclinic box = (-2.0588215e-06 -2.0588215e-06 -2.0583083e-06) to (5.9373786 5.9373786 5.9358987) with tilt (-1.1805601e-14 3.3701252e-15 8.9857164e-16) triclinic box = (-2.0588215e-06 -2.0588215e-06 -2.0588215e-06) to (5.9373786 5.9373786 5.9373786) with tilt (-1.1805601e-14 3.3701252e-15 8.9857164e-16) triclinic box = (-2.0588215e-06 -2.0588215e-06 -2.0588215e-06) to (5.9373786 5.9373786 5.9373786) with tilt (-1.1808545e-14 3.3701252e-15 8.9857164e-16) triclinic box = (-2.0588215e-06 -2.0588215e-06 -2.0588215e-06) to (5.9373786 5.9373786 5.9373786) with tilt (-1.1808545e-14 3.3709654e-15 8.9857164e-16) triclinic box = (-2.0588215e-06 -2.0588215e-06 -2.0588215e-06) to (5.9373786 5.9373786 5.9373786) with tilt (-1.1808545e-14 3.3709654e-15 8.9879567e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276672 estimated absolute RMS force accuracy = 1.6495694e-05 estimated relative force accuracy = 1.1455626e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018865709 -12.162433 1131063.2 1131063.2 1131063.2 0.027467043 0.031318826 0.031887388 -12.162433 1131063.2 1131063.2 1131063.2 0.027467043 0.031318826 0.031887388 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0593346e-06 -2.0588215e-06 -2.0588215e-06) to (5.9388585 5.9373786 5.9373786) with tilt (-1.1808545e-14 3.3709654e-15 8.9879567e-16) triclinic box = (-2.0593346e-06 -2.0593346e-06 -2.0588215e-06) to (5.9388585 5.9388585 5.9373786) with tilt (-1.1808545e-14 3.3709654e-15 8.9879567e-16) triclinic box = (-2.0593346e-06 -2.0593346e-06 -2.0593346e-06) to (5.9388585 5.9388585 5.9388585) with tilt (-1.1808545e-14 3.3709654e-15 8.9879567e-16) triclinic box = (-2.0593346e-06 -2.0593346e-06 -2.0593346e-06) to (5.9388585 5.9388585 5.9388585) with tilt (-1.1811488e-14 3.3709654e-15 8.9879567e-16) triclinic box = (-2.0593346e-06 -2.0593346e-06 -2.0593346e-06) to (5.9388585 5.9388585 5.9388585) with tilt (-1.1811488e-14 3.3718056e-15 8.9879567e-16) triclinic box = (-2.0593346e-06 -2.0593346e-06 -2.0593346e-06) to (5.9388585 5.9388585 5.9388585) with tilt (-1.1811488e-14 3.3718056e-15 8.9901969e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276417 estimated absolute RMS force accuracy = 1.6494227e-05 estimated relative force accuracy = 1.1454607e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0018972797 -12.160216 1128894 1128894 1128894 0.021966322 0.024130165 0.012682798 -12.160216 1128894 1128894 1128894 0.021966322 0.024130165 0.012682798 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0598478e-06 -2.0593346e-06 -2.0593346e-06) to (5.9403384 5.9388585 5.9388585) with tilt (-1.1811488e-14 3.3718056e-15 8.9901969e-16) triclinic box = (-2.0598478e-06 -2.0598478e-06 -2.0593346e-06) to (5.9403384 5.9403384 5.9388585) with tilt (-1.1811488e-14 3.3718056e-15 8.9901969e-16) triclinic box = (-2.0598478e-06 -2.0598478e-06 -2.0598478e-06) to (5.9403384 5.9403384 5.9403384) with tilt (-1.1811488e-14 3.3718056e-15 8.9901969e-16) triclinic box = (-2.0598478e-06 -2.0598478e-06 -2.0598478e-06) to (5.9403384 5.9403384 5.9403384) with tilt (-1.1814431e-14 3.3718056e-15 8.9901969e-16) triclinic box = (-2.0598478e-06 -2.0598478e-06 -2.0598478e-06) to (5.9403384 5.9403384 5.9403384) with tilt (-1.1814431e-14 3.3726458e-15 8.9901969e-16) triclinic box = (-2.0598478e-06 -2.0598478e-06 -2.0598478e-06) to (5.9403384 5.9403384 5.9403384) with tilt (-1.1814431e-14 3.3726458e-15 8.9924372e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276161 estimated absolute RMS force accuracy = 1.6492762e-05 estimated relative force accuracy = 1.1453589e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0019100472 -12.157994 1126729.7 1126729.6 1126729.7 0.015573725 0.011474176 -0.00066649795 -12.157994 1126729.7 1126729.6 1126729.7 0.015573725 0.011474176 -0.00066649795 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42436 ave 42436 max 42436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42436 Ave neighs/atom = 2121.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.060361e-06 -2.0598478e-06 -2.0598478e-06) to (5.9418183 5.9403384 5.9403384) with tilt (-1.1814431e-14 3.3726458e-15 8.9924372e-16) triclinic box = (-2.060361e-06 -2.060361e-06 -2.0598478e-06) to (5.9418183 5.9418183 5.9403384) with tilt (-1.1814431e-14 3.3726458e-15 8.9924372e-16) triclinic box = (-2.060361e-06 -2.060361e-06 -2.060361e-06) to (5.9418183 5.9418183 5.9418183) with tilt (-1.1814431e-14 3.3726458e-15 8.9924372e-16) triclinic box = (-2.060361e-06 -2.060361e-06 -2.060361e-06) to (5.9418183 5.9418183 5.9418183) with tilt (-1.1817375e-14 3.3726458e-15 8.9924372e-16) triclinic box = (-2.060361e-06 -2.060361e-06 -2.060361e-06) to (5.9418183 5.9418183 5.9418183) with tilt (-1.1817375e-14 3.373486e-15 8.9924372e-16) triclinic box = (-2.060361e-06 -2.060361e-06 -2.060361e-06) to (5.9418183 5.9418183 5.9418183) with tilt (-1.1817375e-14 3.373486e-15 8.9946775e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275906 estimated absolute RMS force accuracy = 1.6491297e-05 estimated relative force accuracy = 1.1452572e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0019224521 -12.155781 1124569.5 1124569.5 1124569.6 0.023205591 -0.004872664 0.0075600021 -12.155781 1124569.5 1124569.5 1124569.6 0.023205591 -0.004872664 0.0075600021 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42436 ave 42436 max 42436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42436 Ave neighs/atom = 2121.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0608741e-06 -2.060361e-06 -2.060361e-06) to (5.9432982 5.9418183 5.9418183) with tilt (-1.1817375e-14 3.373486e-15 8.9946775e-16) triclinic box = (-2.0608741e-06 -2.0608741e-06 -2.060361e-06) to (5.9432982 5.9432982 5.9418183) with tilt (-1.1817375e-14 3.373486e-15 8.9946775e-16) triclinic box = (-2.0608741e-06 -2.0608741e-06 -2.0608741e-06) to (5.9432982 5.9432982 5.9432982) with tilt (-1.1817375e-14 3.373486e-15 8.9946775e-16) triclinic box = (-2.0608741e-06 -2.0608741e-06 -2.0608741e-06) to (5.9432982 5.9432982 5.9432982) with tilt (-1.1820318e-14 3.373486e-15 8.9946775e-16) triclinic box = (-2.0608741e-06 -2.0608741e-06 -2.0608741e-06) to (5.9432982 5.9432982 5.9432982) with tilt (-1.1820318e-14 3.3743263e-15 8.9946775e-16) triclinic box = (-2.0608741e-06 -2.0608741e-06 -2.0608741e-06) to (5.9432982 5.9432982 5.9432982) with tilt (-1.1820318e-14 3.3743263e-15 8.9969177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827565 estimated absolute RMS force accuracy = 1.6489834e-05 estimated relative force accuracy = 1.1451556e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0019332717 -12.153563 1122411.6 1122411.6 1122411.6 0.03061882 0.018675323 0.00018949443 -12.153563 1122411.6 1122411.6 1122411.6 0.03061882 0.018675323 0.00018949443 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42340 ave 42340 max 42340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42340 Ave neighs/atom = 2117 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0613873e-06 -2.0608741e-06 -2.0608741e-06) to (5.9447781 5.9432982 5.9432982) with tilt (-1.1820318e-14 3.3743263e-15 8.9969177e-16) triclinic box = (-2.0613873e-06 -2.0613873e-06 -2.0608741e-06) to (5.9447781 5.9447781 5.9432982) with tilt (-1.1820318e-14 3.3743263e-15 8.9969177e-16) triclinic box = (-2.0613873e-06 -2.0613873e-06 -2.0613873e-06) to (5.9447781 5.9447781 5.9447781) with tilt (-1.1820318e-14 3.3743263e-15 8.9969177e-16) triclinic box = (-2.0613873e-06 -2.0613873e-06 -2.0613873e-06) to (5.9447781 5.9447781 5.9447781) with tilt (-1.1823261e-14 3.3743263e-15 8.9969177e-16) triclinic box = (-2.0613873e-06 -2.0613873e-06 -2.0613873e-06) to (5.9447781 5.9447781 5.9447781) with tilt (-1.1823261e-14 3.3751665e-15 8.9969177e-16) triclinic box = (-2.0613873e-06 -2.0613873e-06 -2.0613873e-06) to (5.9447781 5.9447781 5.9447781) with tilt (-1.1823261e-14 3.3751665e-15 8.999158e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275395 estimated absolute RMS force accuracy = 1.6488372e-05 estimated relative force accuracy = 1.1450541e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0019444786 -12.151343 1120260.9 1120260.8 1120260.8 -0.022913087 0.00075703659 -0.012688614 -12.151343 1120260.9 1120260.8 1120260.8 -0.022913087 0.00075703659 -0.012688614 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42340 ave 42340 max 42340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42340 Ave neighs/atom = 2117 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0619005e-06 -2.0613873e-06 -2.0613873e-06) to (5.946258 5.9447781 5.9447781) with tilt (-1.1823261e-14 3.3751665e-15 8.999158e-16) triclinic box = (-2.0619005e-06 -2.0619005e-06 -2.0613873e-06) to (5.946258 5.946258 5.9447781) with tilt (-1.1823261e-14 3.3751665e-15 8.999158e-16) triclinic box = (-2.0619005e-06 -2.0619005e-06 -2.0619005e-06) to (5.946258 5.946258 5.946258) with tilt (-1.1823261e-14 3.3751665e-15 8.999158e-16) triclinic box = (-2.0619005e-06 -2.0619005e-06 -2.0619005e-06) to (5.946258 5.946258 5.946258) with tilt (-1.1826205e-14 3.3751665e-15 8.999158e-16) triclinic box = (-2.0619005e-06 -2.0619005e-06 -2.0619005e-06) to (5.946258 5.946258 5.946258) with tilt (-1.1826205e-14 3.3760067e-15 8.999158e-16) triclinic box = (-2.0619005e-06 -2.0619005e-06 -2.0619005e-06) to (5.946258 5.946258 5.946258) with tilt (-1.1826205e-14 3.3760067e-15 9.0013983e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275139 estimated absolute RMS force accuracy = 1.6486912e-05 estimated relative force accuracy = 1.1449527e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0019562857 -12.149127 1118114.7 1118114.7 1118114.7 -0.025215963 -0.0030890326 0.0062243015 -12.149127 1118114.7 1118114.7 1118114.7 -0.025215963 -0.0030890326 0.0062243015 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0624136e-06 -2.0619005e-06 -2.0619005e-06) to (5.9477379 5.946258 5.946258) with tilt (-1.1826205e-14 3.3760067e-15 9.0013983e-16) triclinic box = (-2.0624136e-06 -2.0624136e-06 -2.0619005e-06) to (5.9477379 5.9477379 5.946258) with tilt (-1.1826205e-14 3.3760067e-15 9.0013983e-16) triclinic box = (-2.0624136e-06 -2.0624136e-06 -2.0624136e-06) to (5.9477379 5.9477379 5.9477379) with tilt (-1.1826205e-14 3.3760067e-15 9.0013983e-16) triclinic box = (-2.0624136e-06 -2.0624136e-06 -2.0624136e-06) to (5.9477379 5.9477379 5.9477379) with tilt (-1.1829148e-14 3.3760067e-15 9.0013983e-16) triclinic box = (-2.0624136e-06 -2.0624136e-06 -2.0624136e-06) to (5.9477379 5.9477379 5.9477379) with tilt (-1.1829148e-14 3.3768469e-15 9.0013983e-16) triclinic box = (-2.0624136e-06 -2.0624136e-06 -2.0624136e-06) to (5.9477379 5.9477379 5.9477379) with tilt (-1.1829148e-14 3.3768469e-15 9.0036385e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274884 estimated absolute RMS force accuracy = 1.6485453e-05 estimated relative force accuracy = 1.1448513e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0019686937 -12.146911 1115971.9 1115971.9 1115971.9 -0.00042246905 -0.0080430913 -0.0025813357 -12.146911 1115971.9 1115971.9 1115971.9 -0.00042246905 -0.0080430913 -0.0025813357 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0629268e-06 -2.0624136e-06 -2.0624136e-06) to (5.9492178 5.9477379 5.9477379) with tilt (-1.1829148e-14 3.3768469e-15 9.0036385e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0624136e-06) to (5.9492178 5.9492178 5.9477379) with tilt (-1.1829148e-14 3.3768469e-15 9.0036385e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1829148e-14 3.3768469e-15 9.0036385e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3768469e-15 9.0036385e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3776871e-15 9.0036385e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3776871e-15 9.0058788e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274629 estimated absolute RMS force accuracy = 1.6483995e-05 estimated relative force accuracy = 1.1447501e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 695 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0.0019796999 -12.144691 1113834.1 1113834.1 1113834.1 0.00083365128 -0.0057503536 0.0074889974 -12.144691 1113834.1 1113834.1 1113834.1 0.00083365128 -0.0057503536 0.0074889974 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1113834.0703998387326 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3776871e-15 9.0058788e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3776871e-15 9.0058788e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3776871e-15 9.0058788e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3776871e-15 9.0058788e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3776871e-15 9.0058788e-16) triclinic box = (-2.0629268e-06 -2.0629268e-06 -2.0629268e-06) to (5.9492178 5.9492178 5.9492178) with tilt (-1.1832091e-14 3.3776871e-15 9.0058788e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274629 estimated absolute RMS force accuracy = 1.6483995e-05 estimated relative force accuracy = 1.1447501e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 695 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 695 0 -12.144691 1113834.1 1113834.1 1113834.1 0.00083365149 -0.0057503524 0.007489151 -12.144691 1113834.1 1113834.1 1113834.1 0.00083365149 -0.0057503524 0.007489151 697 0 -12.144692 1113833.9 1113833.8 1113833.8 0.030856922 0.012451508 -0.0075770286 -12.144692 1113833.9 1113833.8 1113833.8 0.030856922 0.012451508 -0.0075770286 Loop time of 0.0502467 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.1446911604738 -12.144691836801 -12.144691836801 Force two-norm initial, final = 253.54253 253.54249 Force max component initial, final = 146.38285 146.38283 Final line search alpha, max atom move = 2.6059732e-12 3.8146973e-10 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043485 | 0.043485 | 0.043485 | 0.0 | 86.54 Bond | 1.0192e-05 | 1.0192e-05 | 1.0192e-05 | 0.0 | 0.02 Kspace | 0.00016078 | 0.00016078 | 0.00016078 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027927 | 0.0027927 | 0.0027927 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.073e-06 | 6.073e-06 | 6.073e-06 | 0.0 | 0.01 Other | | 0.003792 | | | 7.55 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274629 estimated absolute RMS force accuracy = 1.6483995e-05 estimated relative force accuracy = 1.1447501e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 697 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 697 0.0019795453 -12.144692 1113833.8 1113833.8 1113833.8 0.03085689 0.012451222 -0.0075759872 -12.144692 1113833.8 1113833.8 1113833.8 0.03085689 0.012451222 -0.0075759872 724 0.0017242953 -12.144691 1113834.4 1113834.4 1113834.5 0.0014946428 0.0073118187 0.02729103 -12.144691 1113834.4 1113834.4 1113834.5 0.0014946428 0.0073118187 0.02729103 Loop time of 0.0388231 on 1 procs for 27 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.1446918368076 -12.1446920728879 -12.1446907101808 Force two-norm initial, final = 0.011235055 0.009929493 Force max component initial, final = 0.0019795453 0.0017242953 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036098 | 0.036098 | 0.036098 | 0.0 | 92.98 Bond | 6.37e-06 | 6.37e-06 | 6.37e-06 | 0.0 | 0.02 Kspace | 0.00013651 | 0.00013651 | 0.00013651 | 0.0 | 0.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002051 | | | 0.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 40 =========================== Changing box ... triclinic box = (-2.0887418e-06 -2.099238e-06 -2.099238e-06) to (5.9194718 5.9492179 5.9492179) with tilt (-1.1777729e-14 3.0027532e-15 1.38894e-15) triclinic box = (-2.0887418e-06 -2.0887418e-06 -2.099238e-06) to (5.9194718 5.9194718 5.9492179) with tilt (-1.1777729e-14 3.0027532e-15 1.38894e-15) triclinic box = (-2.0887418e-06 -2.0887418e-06 -2.0887418e-06) to (5.9194718 5.9194718 5.9194718) with tilt (-1.1777729e-14 3.0027532e-15 1.38894e-15) triclinic box = (-2.0887418e-06 -2.0887418e-06 -2.0887418e-06) to (5.9194718 5.9194718 5.9194718) with tilt (-1.171884e-14 3.0027532e-15 1.38894e-15) triclinic box = (-2.0887418e-06 -2.0887418e-06 -2.0887418e-06) to (5.9194718 5.9194718 5.9194718) with tilt (-1.171884e-14 2.9877394e-15 1.38894e-15) triclinic box = (-2.0887418e-06 -2.0887418e-06 -2.0887418e-06) to (5.9194718 5.9194718 5.9194718) with tilt (-1.171884e-14 2.9877394e-15 1.3819953e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279771 estimated absolute RMS force accuracy = 1.6513552e-05 estimated relative force accuracy = 1.1468027e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0014909125 -12.189225 1157663.3 1157663.3 1157663.3 0.0018825173 -0.02059097 0.0046104852 -12.189225 1157663.3 1157663.3 1157663.3 0.0018825173 -0.02059097 0.0046104852 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0892666e-06 -2.0887418e-06 -2.0887418e-06) to (5.9209591 5.9194718 5.9194718) with tilt (-1.171884e-14 2.9877394e-15 1.3819953e-15) triclinic box = (-2.0892666e-06 -2.0892666e-06 -2.0887418e-06) to (5.9209591 5.9209591 5.9194718) with tilt (-1.171884e-14 2.9877394e-15 1.3819953e-15) triclinic box = (-2.0892666e-06 -2.0892666e-06 -2.0892666e-06) to (5.9209591 5.9209591 5.9209591) with tilt (-1.171884e-14 2.9877394e-15 1.3819953e-15) triclinic box = (-2.0892666e-06 -2.0892666e-06 -2.0892666e-06) to (5.9209591 5.9209591 5.9209591) with tilt (-1.1721785e-14 2.9877394e-15 1.3819953e-15) triclinic box = (-2.0892666e-06 -2.0892666e-06 -2.0892666e-06) to (5.9209591 5.9209591 5.9209591) with tilt (-1.1721785e-14 2.9884901e-15 1.3819953e-15) triclinic box = (-2.0892666e-06 -2.0892666e-06 -2.0892666e-06) to (5.9209591 5.9209591 5.9209591) with tilt (-1.1721785e-14 2.9884901e-15 1.3823425e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279513 estimated absolute RMS force accuracy = 1.6512061e-05 estimated relative force accuracy = 1.1466992e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0015027113 -12.187007 1155428.1 1155428.1 1155428.1 -0.00076341191 0.011825014 0.011891885 -12.187007 1155428.1 1155428.1 1155428.1 -0.00076341191 0.011825014 0.011891885 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0897914e-06 -2.0892666e-06 -2.0892666e-06) to (5.9224464 5.9209591 5.9209591) with tilt (-1.1721785e-14 2.9884901e-15 1.3823425e-15) triclinic box = (-2.0897914e-06 -2.0897914e-06 -2.0892666e-06) to (5.9224464 5.9224464 5.9209591) with tilt (-1.1721785e-14 2.9884901e-15 1.3823425e-15) triclinic box = (-2.0897914e-06 -2.0897914e-06 -2.0897914e-06) to (5.9224464 5.9224464 5.9224464) with tilt (-1.1721785e-14 2.9884901e-15 1.3823425e-15) triclinic box = (-2.0897914e-06 -2.0897914e-06 -2.0897914e-06) to (5.9224464 5.9224464 5.9224464) with tilt (-1.1724729e-14 2.9884901e-15 1.3823425e-15) triclinic box = (-2.0897914e-06 -2.0897914e-06 -2.0897914e-06) to (5.9224464 5.9224464 5.9224464) with tilt (-1.1724729e-14 2.9892408e-15 1.3823425e-15) triclinic box = (-2.0897914e-06 -2.0897914e-06 -2.0897914e-06) to (5.9224464 5.9224464 5.9224464) with tilt (-1.1724729e-14 2.9892408e-15 1.3826898e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279256 estimated absolute RMS force accuracy = 1.6510572e-05 estimated relative force accuracy = 1.1465958e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0015137054 -12.184781 1153197.7 1153197.7 1153197.7 0.022704326 -0.00055051921 0.0049868436 -12.184781 1153197.7 1153197.7 1153197.7 0.022704326 -0.00055051921 0.0049868436 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0903162e-06 -2.0897914e-06 -2.0897914e-06) to (5.9239337 5.9224464 5.9224464) with tilt (-1.1724729e-14 2.9892408e-15 1.3826898e-15) triclinic box = (-2.0903162e-06 -2.0903162e-06 -2.0897914e-06) to (5.9239337 5.9239337 5.9224464) with tilt (-1.1724729e-14 2.9892408e-15 1.3826898e-15) triclinic box = (-2.0903162e-06 -2.0903162e-06 -2.0903162e-06) to (5.9239337 5.9239337 5.9239337) with tilt (-1.1724729e-14 2.9892408e-15 1.3826898e-15) triclinic box = (-2.0903162e-06 -2.0903162e-06 -2.0903162e-06) to (5.9239337 5.9239337 5.9239337) with tilt (-1.1727674e-14 2.9892408e-15 1.3826898e-15) triclinic box = (-2.0903162e-06 -2.0903162e-06 -2.0903162e-06) to (5.9239337 5.9239337 5.9239337) with tilt (-1.1727674e-14 2.9899915e-15 1.3826898e-15) triclinic box = (-2.0903162e-06 -2.0903162e-06 -2.0903162e-06) to (5.9239337 5.9239337 5.9239337) with tilt (-1.1727674e-14 2.9899915e-15 1.383037e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278998 estimated absolute RMS force accuracy = 1.6509084e-05 estimated relative force accuracy = 1.1464924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0015254548 -12.182549 1150972.5 1150972.5 1150972.6 0.027208472 0.034929537 0.016020815 -12.182549 1150972.5 1150972.5 1150972.6 0.027208472 0.034929537 0.016020815 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.090841e-06 -2.0903162e-06 -2.0903162e-06) to (5.925421 5.9239337 5.9239337) with tilt (-1.1727674e-14 2.9899915e-15 1.383037e-15) triclinic box = (-2.090841e-06 -2.090841e-06 -2.0903162e-06) to (5.925421 5.925421 5.9239337) with tilt (-1.1727674e-14 2.9899915e-15 1.383037e-15) triclinic box = (-2.090841e-06 -2.090841e-06 -2.090841e-06) to (5.925421 5.925421 5.925421) with tilt (-1.1727674e-14 2.9899915e-15 1.383037e-15) triclinic box = (-2.090841e-06 -2.090841e-06 -2.090841e-06) to (5.925421 5.925421 5.925421) with tilt (-1.1730618e-14 2.9899915e-15 1.383037e-15) triclinic box = (-2.090841e-06 -2.090841e-06 -2.090841e-06) to (5.925421 5.925421 5.925421) with tilt (-1.1730618e-14 2.9907422e-15 1.383037e-15) triclinic box = (-2.090841e-06 -2.090841e-06 -2.090841e-06) to (5.925421 5.925421 5.925421) with tilt (-1.1730618e-14 2.9907422e-15 1.3833843e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278741 estimated absolute RMS force accuracy = 1.6507597e-05 estimated relative force accuracy = 1.1463892e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0015378018 -12.180334 1148751.1 1148751.1 1148751.1 0.031617598 0.059901421 0.040702934 -12.180334 1148751.1 1148751.1 1148751.1 0.031617598 0.059901421 0.040702934 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0913658e-06 -2.090841e-06 -2.090841e-06) to (5.9269083 5.925421 5.925421) with tilt (-1.1730618e-14 2.9907422e-15 1.3833843e-15) triclinic box = (-2.0913658e-06 -2.0913658e-06 -2.090841e-06) to (5.9269083 5.9269083 5.925421) with tilt (-1.1730618e-14 2.9907422e-15 1.3833843e-15) triclinic box = (-2.0913658e-06 -2.0913658e-06 -2.0913658e-06) to (5.9269083 5.9269083 5.9269083) with tilt (-1.1730618e-14 2.9907422e-15 1.3833843e-15) triclinic box = (-2.0913658e-06 -2.0913658e-06 -2.0913658e-06) to (5.9269083 5.9269083 5.9269083) with tilt (-1.1733563e-14 2.9907422e-15 1.3833843e-15) triclinic box = (-2.0913658e-06 -2.0913658e-06 -2.0913658e-06) to (5.9269083 5.9269083 5.9269083) with tilt (-1.1733563e-14 2.9914929e-15 1.3833843e-15) triclinic box = (-2.0913658e-06 -2.0913658e-06 -2.0913658e-06) to (5.9269083 5.9269083 5.9269083) with tilt (-1.1733563e-14 2.9914929e-15 1.3837315e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278483 estimated absolute RMS force accuracy = 1.6506112e-05 estimated relative force accuracy = 1.146286e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.00154988 -12.178109 1146535.1 1146535.1 1146535.1 -0.022237063 0.011665365 -0.0035166315 -12.178109 1146535.1 1146535.1 1146535.1 -0.022237063 0.011665365 -0.0035166315 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0918906e-06 -2.0913658e-06 -2.0913658e-06) to (5.9283956 5.9269083 5.9269083) with tilt (-1.1733563e-14 2.9914929e-15 1.3837315e-15) triclinic box = (-2.0918906e-06 -2.0918906e-06 -2.0913658e-06) to (5.9283956 5.9283956 5.9269083) with tilt (-1.1733563e-14 2.9914929e-15 1.3837315e-15) triclinic box = (-2.0918906e-06 -2.0918906e-06 -2.0918906e-06) to (5.9283956 5.9283956 5.9283956) with tilt (-1.1733563e-14 2.9914929e-15 1.3837315e-15) triclinic box = (-2.0918906e-06 -2.0918906e-06 -2.0918906e-06) to (5.9283956 5.9283956 5.9283956) with tilt (-1.1736507e-14 2.9914929e-15 1.3837315e-15) triclinic box = (-2.0918906e-06 -2.0918906e-06 -2.0918906e-06) to (5.9283956 5.9283956 5.9283956) with tilt (-1.1736507e-14 2.9922436e-15 1.3837315e-15) triclinic box = (-2.0918906e-06 -2.0918906e-06 -2.0918906e-06) to (5.9283956 5.9283956 5.9283956) with tilt (-1.1736507e-14 2.9922436e-15 1.3840787e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278226 estimated absolute RMS force accuracy = 1.6504628e-05 estimated relative force accuracy = 1.146183e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0015600719 -12.175877 1144324.1 1144324.1 1144324.1 0.0089821929 -0.0064205685 0.0013533341 -12.175877 1144324.1 1144324.1 1144324.1 0.0089821929 -0.0064205685 0.0013533341 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0924154e-06 -2.0918906e-06 -2.0918906e-06) to (5.9298829 5.9283956 5.9283956) with tilt (-1.1736507e-14 2.9922436e-15 1.3840787e-15) triclinic box = (-2.0924154e-06 -2.0924154e-06 -2.0918906e-06) to (5.9298829 5.9298829 5.9283956) with tilt (-1.1736507e-14 2.9922436e-15 1.3840787e-15) triclinic box = (-2.0924154e-06 -2.0924154e-06 -2.0924154e-06) to (5.9298829 5.9298829 5.9298829) with tilt (-1.1736507e-14 2.9922436e-15 1.3840787e-15) triclinic box = (-2.0924154e-06 -2.0924154e-06 -2.0924154e-06) to (5.9298829 5.9298829 5.9298829) with tilt (-1.1739451e-14 2.9922436e-15 1.3840787e-15) triclinic box = (-2.0924154e-06 -2.0924154e-06 -2.0924154e-06) to (5.9298829 5.9298829 5.9298829) with tilt (-1.1739451e-14 2.9929942e-15 1.3840787e-15) triclinic box = (-2.0924154e-06 -2.0924154e-06 -2.0924154e-06) to (5.9298829 5.9298829 5.9298829) with tilt (-1.1739451e-14 2.9929942e-15 1.384426e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277968 estimated absolute RMS force accuracy = 1.6503146e-05 estimated relative force accuracy = 1.14608e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0015724198 -12.173656 1142117 1142117 1142117 0.026065175 0.020229825 0.019798705 -12.173656 1142117 1142117 1142117 0.026065175 0.020229825 0.019798705 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0929402e-06 -2.0924154e-06 -2.0924154e-06) to (5.9313702 5.9298829 5.9298829) with tilt (-1.1739451e-14 2.9929942e-15 1.384426e-15) triclinic box = (-2.0929402e-06 -2.0929402e-06 -2.0924154e-06) to (5.9313702 5.9313702 5.9298829) with tilt (-1.1739451e-14 2.9929942e-15 1.384426e-15) triclinic box = (-2.0929402e-06 -2.0929402e-06 -2.0929402e-06) to (5.9313702 5.9313702 5.9313702) with tilt (-1.1739451e-14 2.9929942e-15 1.384426e-15) triclinic box = (-2.0929402e-06 -2.0929402e-06 -2.0929402e-06) to (5.9313702 5.9313702 5.9313702) with tilt (-1.1742396e-14 2.9929942e-15 1.384426e-15) triclinic box = (-2.0929402e-06 -2.0929402e-06 -2.0929402e-06) to (5.9313702 5.9313702 5.9313702) with tilt (-1.1742396e-14 2.9937449e-15 1.384426e-15) triclinic box = (-2.0929402e-06 -2.0929402e-06 -2.0929402e-06) to (5.9313702 5.9313702 5.9313702) with tilt (-1.1742396e-14 2.9937449e-15 1.3847732e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277711 estimated absolute RMS force accuracy = 1.6501664e-05 estimated relative force accuracy = 1.1459772e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0015850052 -12.171437 1139913.9 1139913.9 1139913.9 0.031106535 -0.013756315 0.0233368 -12.171437 1139913.9 1139913.9 1139913.9 0.031106535 -0.013756315 0.0233368 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0934651e-06 -2.0929402e-06 -2.0929402e-06) to (5.9328575 5.9313702 5.9313702) with tilt (-1.1742396e-14 2.9937449e-15 1.3847732e-15) triclinic box = (-2.0934651e-06 -2.0934651e-06 -2.0929402e-06) to (5.9328575 5.9328575 5.9313702) with tilt (-1.1742396e-14 2.9937449e-15 1.3847732e-15) triclinic box = (-2.0934651e-06 -2.0934651e-06 -2.0934651e-06) to (5.9328575 5.9328575 5.9328575) with tilt (-1.1742396e-14 2.9937449e-15 1.3847732e-15) triclinic box = (-2.0934651e-06 -2.0934651e-06 -2.0934651e-06) to (5.9328575 5.9328575 5.9328575) with tilt (-1.174534e-14 2.9937449e-15 1.3847732e-15) triclinic box = (-2.0934651e-06 -2.0934651e-06 -2.0934651e-06) to (5.9328575 5.9328575 5.9328575) with tilt (-1.174534e-14 2.9944956e-15 1.3847732e-15) triclinic box = (-2.0934651e-06 -2.0934651e-06 -2.0934651e-06) to (5.9328575 5.9328575 5.9328575) with tilt (-1.174534e-14 2.9944956e-15 1.3851204e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277454 estimated absolute RMS force accuracy = 1.6500185e-05 estimated relative force accuracy = 1.1458744e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0015966476 -12.169203 1137716.5 1137716.5 1137716.5 0.0039134059 0.016037518 -0.0033065089 -12.169203 1137716.5 1137716.5 1137716.5 0.0039134059 0.016037518 -0.0033065089 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0939899e-06 -2.0934651e-06 -2.0934651e-06) to (5.9343448 5.9328575 5.9328575) with tilt (-1.174534e-14 2.9944956e-15 1.3851204e-15) triclinic box = (-2.0939899e-06 -2.0939899e-06 -2.0934651e-06) to (5.9343448 5.9343448 5.9328575) with tilt (-1.174534e-14 2.9944956e-15 1.3851204e-15) triclinic box = (-2.0939899e-06 -2.0939899e-06 -2.0939899e-06) to (5.9343448 5.9343448 5.9343448) with tilt (-1.174534e-14 2.9944956e-15 1.3851204e-15) triclinic box = (-2.0939899e-06 -2.0939899e-06 -2.0939899e-06) to (5.9343448 5.9343448 5.9343448) with tilt (-1.1748285e-14 2.9944956e-15 1.3851204e-15) triclinic box = (-2.0939899e-06 -2.0939899e-06 -2.0939899e-06) to (5.9343448 5.9343448 5.9343448) with tilt (-1.1748285e-14 2.9952463e-15 1.3851204e-15) triclinic box = (-2.0939899e-06 -2.0939899e-06 -2.0939899e-06) to (5.9343448 5.9343448 5.9343448) with tilt (-1.1748285e-14 2.9952463e-15 1.3854677e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277197 estimated absolute RMS force accuracy = 1.6498706e-05 estimated relative force accuracy = 1.1457717e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0016074105 -12.166974 1135523.5 1135523.4 1135523.4 0.0076766294 -0.017712767 -0.0014371172 -12.166974 1135523.5 1135523.4 1135523.4 0.0076766294 -0.017712767 -0.0014371172 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0945147e-06 -2.0939899e-06 -2.0939899e-06) to (5.9358321 5.9343448 5.9343448) with tilt (-1.1748285e-14 2.9952463e-15 1.3854677e-15) triclinic box = (-2.0945147e-06 -2.0945147e-06 -2.0939899e-06) to (5.9358321 5.9358321 5.9343448) with tilt (-1.1748285e-14 2.9952463e-15 1.3854677e-15) triclinic box = (-2.0945147e-06 -2.0945147e-06 -2.0945147e-06) to (5.9358321 5.9358321 5.9358321) with tilt (-1.1748285e-14 2.9952463e-15 1.3854677e-15) triclinic box = (-2.0945147e-06 -2.0945147e-06 -2.0945147e-06) to (5.9358321 5.9358321 5.9358321) with tilt (-1.1751229e-14 2.9952463e-15 1.3854677e-15) triclinic box = (-2.0945147e-06 -2.0945147e-06 -2.0945147e-06) to (5.9358321 5.9358321 5.9358321) with tilt (-1.1751229e-14 2.995997e-15 1.3854677e-15) triclinic box = (-2.0945147e-06 -2.0945147e-06 -2.0945147e-06) to (5.9358321 5.9358321 5.9358321) with tilt (-1.1751229e-14 2.995997e-15 1.3858149e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827694 estimated absolute RMS force accuracy = 1.6497229e-05 estimated relative force accuracy = 1.1456691e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0016197804 -12.164752 1133334.4 1133334.4 1133334.4 0.018865062 0.024123426 0.020412305 -12.164752 1133334.4 1133334.4 1133334.4 0.018865062 0.024123426 0.020412305 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0950395e-06 -2.0945147e-06 -2.0945147e-06) to (5.9373194 5.9358321 5.9358321) with tilt (-1.1751229e-14 2.995997e-15 1.3858149e-15) triclinic box = (-2.0950395e-06 -2.0950395e-06 -2.0945147e-06) to (5.9373194 5.9373194 5.9358321) with tilt (-1.1751229e-14 2.995997e-15 1.3858149e-15) triclinic box = (-2.0950395e-06 -2.0950395e-06 -2.0950395e-06) to (5.9373194 5.9373194 5.9373194) with tilt (-1.1751229e-14 2.995997e-15 1.3858149e-15) triclinic box = (-2.0950395e-06 -2.0950395e-06 -2.0950395e-06) to (5.9373194 5.9373194 5.9373194) with tilt (-1.1754174e-14 2.995997e-15 1.3858149e-15) triclinic box = (-2.0950395e-06 -2.0950395e-06 -2.0950395e-06) to (5.9373194 5.9373194 5.9373194) with tilt (-1.1754174e-14 2.9967477e-15 1.3858149e-15) triclinic box = (-2.0950395e-06 -2.0950395e-06 -2.0950395e-06) to (5.9373194 5.9373194 5.9373194) with tilt (-1.1754174e-14 2.9967477e-15 1.3861621e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276683 estimated absolute RMS force accuracy = 1.6495753e-05 estimated relative force accuracy = 1.1455666e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0016325874 -12.162522 1131150.3 1131150.3 1131150.3 0.0096981858 0.0052647629 -0.0026522353 -12.162522 1131150.3 1131150.3 1131150.3 0.0096981858 0.0052647629 -0.0026522353 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0955643e-06 -2.0950395e-06 -2.0950395e-06) to (5.9388067 5.9373194 5.9373194) with tilt (-1.1754174e-14 2.9967477e-15 1.3861621e-15) triclinic box = (-2.0955643e-06 -2.0955643e-06 -2.0950395e-06) to (5.9388067 5.9388067 5.9373194) with tilt (-1.1754174e-14 2.9967477e-15 1.3861621e-15) triclinic box = (-2.0955643e-06 -2.0955643e-06 -2.0955643e-06) to (5.9388067 5.9388067 5.9388067) with tilt (-1.1754174e-14 2.9967477e-15 1.3861621e-15) triclinic box = (-2.0955643e-06 -2.0955643e-06 -2.0955643e-06) to (5.9388067 5.9388067 5.9388067) with tilt (-1.1757118e-14 2.9967477e-15 1.3861621e-15) triclinic box = (-2.0955643e-06 -2.0955643e-06 -2.0955643e-06) to (5.9388067 5.9388067 5.9388067) with tilt (-1.1757118e-14 2.9974984e-15 1.3861621e-15) triclinic box = (-2.0955643e-06 -2.0955643e-06 -2.0955643e-06) to (5.9388067 5.9388067 5.9388067) with tilt (-1.1757118e-14 2.9974984e-15 1.3865094e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276426 estimated absolute RMS force accuracy = 1.6494279e-05 estimated relative force accuracy = 1.1454642e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0016429414 -12.160294 1128970.2 1128970.2 1128970.2 0.013132204 -0.0036145626 0.0034720175 -12.160294 1128970.2 1128970.2 1128970.2 0.013132204 -0.0036145626 0.0034720175 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42484 ave 42484 max 42484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42484 Ave neighs/atom = 2124.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0960891e-06 -2.0955643e-06 -2.0955643e-06) to (5.940294 5.9388067 5.9388067) with tilt (-1.1757118e-14 2.9974984e-15 1.3865094e-15) triclinic box = (-2.0960891e-06 -2.0960891e-06 -2.0955643e-06) to (5.940294 5.940294 5.9388067) with tilt (-1.1757118e-14 2.9974984e-15 1.3865094e-15) triclinic box = (-2.0960891e-06 -2.0960891e-06 -2.0960891e-06) to (5.940294 5.940294 5.940294) with tilt (-1.1757118e-14 2.9974984e-15 1.3865094e-15) triclinic box = (-2.0960891e-06 -2.0960891e-06 -2.0960891e-06) to (5.940294 5.940294 5.940294) with tilt (-1.1760062e-14 2.9974984e-15 1.3865094e-15) triclinic box = (-2.0960891e-06 -2.0960891e-06 -2.0960891e-06) to (5.940294 5.940294 5.940294) with tilt (-1.1760062e-14 2.9982491e-15 1.3865094e-15) triclinic box = (-2.0960891e-06 -2.0960891e-06 -2.0960891e-06) to (5.940294 5.940294 5.940294) with tilt (-1.1760062e-14 2.9982491e-15 1.3868566e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276169 estimated absolute RMS force accuracy = 1.6492805e-05 estimated relative force accuracy = 1.1453619e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.001655375 -12.158061 1126794.8 1126794.9 1126794.9 -0.023676223 -0.027340022 -0.028863029 -12.158061 1126794.8 1126794.9 1126794.9 -0.023676223 -0.027340022 -0.028863029 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42436 ave 42436 max 42436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42436 Ave neighs/atom = 2121.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0966139e-06 -2.0960891e-06 -2.0960891e-06) to (5.9417814 5.940294 5.940294) with tilt (-1.1760062e-14 2.9982491e-15 1.3868566e-15) triclinic box = (-2.0966139e-06 -2.0966139e-06 -2.0960891e-06) to (5.9417814 5.9417814 5.940294) with tilt (-1.1760062e-14 2.9982491e-15 1.3868566e-15) triclinic box = (-2.0966139e-06 -2.0966139e-06 -2.0966139e-06) to (5.9417814 5.9417814 5.9417814) with tilt (-1.1760062e-14 2.9982491e-15 1.3868566e-15) triclinic box = (-2.0966139e-06 -2.0966139e-06 -2.0966139e-06) to (5.9417814 5.9417814 5.9417814) with tilt (-1.1763007e-14 2.9982491e-15 1.3868566e-15) triclinic box = (-2.0966139e-06 -2.0966139e-06 -2.0966139e-06) to (5.9417814 5.9417814 5.9417814) with tilt (-1.1763007e-14 2.9989997e-15 1.3868566e-15) triclinic box = (-2.0966139e-06 -2.0966139e-06 -2.0966139e-06) to (5.9417814 5.9417814 5.9417814) with tilt (-1.1763007e-14 2.9989997e-15 1.3872038e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275912 estimated absolute RMS force accuracy = 1.6491334e-05 estimated relative force accuracy = 1.1452597e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0016678392 -12.155837 1124623.9 1124623.8 1124623.9 0.055823343 0.013943567 0.025913794 -12.155837 1124623.9 1124623.8 1124623.9 0.055823343 0.013943567 0.025913794 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42436 ave 42436 max 42436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42436 Ave neighs/atom = 2121.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0971387e-06 -2.0966139e-06 -2.0966139e-06) to (5.9432687 5.9417814 5.9417814) with tilt (-1.1763007e-14 2.9989997e-15 1.3872038e-15) triclinic box = (-2.0971387e-06 -2.0971387e-06 -2.0966139e-06) to (5.9432687 5.9432687 5.9417814) with tilt (-1.1763007e-14 2.9989997e-15 1.3872038e-15) triclinic box = (-2.0971387e-06 -2.0971387e-06 -2.0971387e-06) to (5.9432687 5.9432687 5.9432687) with tilt (-1.1763007e-14 2.9989997e-15 1.3872038e-15) triclinic box = (-2.0971387e-06 -2.0971387e-06 -2.0971387e-06) to (5.9432687 5.9432687 5.9432687) with tilt (-1.1765951e-14 2.9989997e-15 1.3872038e-15) triclinic box = (-2.0971387e-06 -2.0971387e-06 -2.0971387e-06) to (5.9432687 5.9432687 5.9432687) with tilt (-1.1765951e-14 2.9997504e-15 1.3872038e-15) triclinic box = (-2.0971387e-06 -2.0971387e-06 -2.0971387e-06) to (5.9432687 5.9432687 5.9432687) with tilt (-1.1765951e-14 2.9997504e-15 1.3875511e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275655 estimated absolute RMS force accuracy = 1.6489863e-05 estimated relative force accuracy = 1.1451576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0016783582 -12.153608 1122455 1122455 1122455 -0.017110377 0.011590427 -0.00098150339 -12.153608 1122455 1122455 1122455 -0.017110377 0.011590427 -0.00098150339 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42340 ave 42340 max 42340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42340 Ave neighs/atom = 2117 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0976635e-06 -2.0971387e-06 -2.0971387e-06) to (5.944756 5.9432687 5.9432687) with tilt (-1.1765951e-14 2.9997504e-15 1.3875511e-15) triclinic box = (-2.0976635e-06 -2.0976635e-06 -2.0971387e-06) to (5.944756 5.944756 5.9432687) with tilt (-1.1765951e-14 2.9997504e-15 1.3875511e-15) triclinic box = (-2.0976635e-06 -2.0976635e-06 -2.0976635e-06) to (5.944756 5.944756 5.944756) with tilt (-1.1765951e-14 2.9997504e-15 1.3875511e-15) triclinic box = (-2.0976635e-06 -2.0976635e-06 -2.0976635e-06) to (5.944756 5.944756 5.944756) with tilt (-1.1768896e-14 2.9997504e-15 1.3875511e-15) triclinic box = (-2.0976635e-06 -2.0976635e-06 -2.0976635e-06) to (5.944756 5.944756 5.944756) with tilt (-1.1768896e-14 3.0005011e-15 1.3875511e-15) triclinic box = (-2.0976635e-06 -2.0976635e-06 -2.0976635e-06) to (5.944756 5.944756 5.944756) with tilt (-1.1768896e-14 3.0005011e-15 1.3878983e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275398 estimated absolute RMS force accuracy = 1.6488394e-05 estimated relative force accuracy = 1.1450556e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0016893647 -12.151377 1120293.5 1120293.4 1120293.5 0.018889231 0.015603276 0.028992133 -12.151377 1120293.5 1120293.4 1120293.5 0.018889231 0.015603276 0.028992133 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42340 ave 42340 max 42340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42340 Ave neighs/atom = 2117 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0981883e-06 -2.0976635e-06 -2.0976635e-06) to (5.9462433 5.944756 5.944756) with tilt (-1.1768896e-14 3.0005011e-15 1.3878983e-15) triclinic box = (-2.0981883e-06 -2.0981883e-06 -2.0976635e-06) to (5.9462433 5.9462433 5.944756) with tilt (-1.1768896e-14 3.0005011e-15 1.3878983e-15) triclinic box = (-2.0981883e-06 -2.0981883e-06 -2.0981883e-06) to (5.9462433 5.9462433 5.9462433) with tilt (-1.1768896e-14 3.0005011e-15 1.3878983e-15) triclinic box = (-2.0981883e-06 -2.0981883e-06 -2.0981883e-06) to (5.9462433 5.9462433 5.9462433) with tilt (-1.177184e-14 3.0005011e-15 1.3878983e-15) triclinic box = (-2.0981883e-06 -2.0981883e-06 -2.0981883e-06) to (5.9462433 5.9462433 5.9462433) with tilt (-1.177184e-14 3.0012518e-15 1.3878983e-15) triclinic box = (-2.0981883e-06 -2.0981883e-06 -2.0981883e-06) to (5.9462433 5.9462433 5.9462433) with tilt (-1.177184e-14 3.0012518e-15 1.3882455e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275142 estimated absolute RMS force accuracy = 1.6486926e-05 estimated relative force accuracy = 1.1449537e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0017009898 -12.14915 1118136.5 1118136.5 1118136.5 -0.0054103082 -0.0082167821 -0.029162997 -12.14915 1118136.5 1118136.5 1118136.5 -0.0054103082 -0.0082167821 -0.029162997 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0987132e-06 -2.0981883e-06 -2.0981883e-06) to (5.9477306 5.9462433 5.9462433) with tilt (-1.177184e-14 3.0012518e-15 1.3882455e-15) triclinic box = (-2.0987132e-06 -2.0987132e-06 -2.0981883e-06) to (5.9477306 5.9477306 5.9462433) with tilt (-1.177184e-14 3.0012518e-15 1.3882455e-15) triclinic box = (-2.0987132e-06 -2.0987132e-06 -2.0987132e-06) to (5.9477306 5.9477306 5.9477306) with tilt (-1.177184e-14 3.0012518e-15 1.3882455e-15) triclinic box = (-2.0987132e-06 -2.0987132e-06 -2.0987132e-06) to (5.9477306 5.9477306 5.9477306) with tilt (-1.1774785e-14 3.0012518e-15 1.3882455e-15) triclinic box = (-2.0987132e-06 -2.0987132e-06 -2.0987132e-06) to (5.9477306 5.9477306 5.9477306) with tilt (-1.1774785e-14 3.0020025e-15 1.3882455e-15) triclinic box = (-2.0987132e-06 -2.0987132e-06 -2.0987132e-06) to (5.9477306 5.9477306 5.9477306) with tilt (-1.1774785e-14 3.0020025e-15 1.3885928e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274885 estimated absolute RMS force accuracy = 1.648546e-05 estimated relative force accuracy = 1.1448518e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.00171367 -12.146921 1115983 1115983 1115983 -0.0063232071 -0.012472776 -0.00010777134 -12.146921 1115983 1115983 1115983 -0.0063232071 -0.012472776 -0.00010777134 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.099238e-06 -2.0987132e-06 -2.0987132e-06) to (5.9492179 5.9477306 5.9477306) with tilt (-1.1774785e-14 3.0020025e-15 1.3885928e-15) triclinic box = (-2.099238e-06 -2.099238e-06 -2.0987132e-06) to (5.9492179 5.9492179 5.9477306) with tilt (-1.1774785e-14 3.0020025e-15 1.3885928e-15) triclinic box = (-2.099238e-06 -2.099238e-06 -2.099238e-06) to (5.9492179 5.9492179 5.9492179) with tilt (-1.1774785e-14 3.0020025e-15 1.3885928e-15) triclinic box = (-2.099238e-06 -2.099238e-06 -2.099238e-06) to (5.9492179 5.9492179 5.9492179) with tilt (-1.1777729e-14 3.0020025e-15 1.3885928e-15) triclinic box = (-2.099238e-06 -2.099238e-06 -2.099238e-06) to (5.9492179 5.9492179 5.9492179) with tilt (-1.1777729e-14 3.0027532e-15 1.3885928e-15) triclinic box = (-2.099238e-06 -2.099238e-06 -2.099238e-06) to (5.9492179 5.9492179 5.9492179) with tilt (-1.1777729e-14 3.0027532e-15 1.38894e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274629 estimated absolute RMS force accuracy = 1.6483995e-05 estimated relative force accuracy = 1.1447501e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0017243599 -12.144691 1113834.4 1113834.4 1113834.5 0.0014942464 0.00731174 0.027290948 -12.144691 1113834.4 1113834.4 1113834.5 0.0014942464 0.00731174 0.027290948 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0997628e-06 -2.099238e-06 -2.099238e-06) to (5.9507052 5.9492179 5.9492179) with tilt (-1.1777729e-14 3.0027532e-15 1.38894e-15) triclinic box = (-2.0997628e-06 -2.0997628e-06 -2.099238e-06) to (5.9507052 5.9507052 5.9492179) with tilt (-1.1777729e-14 3.0027532e-15 1.38894e-15) triclinic box = (-2.0997628e-06 -2.0997628e-06 -2.0997628e-06) to (5.9507052 5.9507052 5.9507052) with tilt (-1.1777729e-14 3.0027532e-15 1.38894e-15) triclinic box = (-2.0997628e-06 -2.0997628e-06 -2.0997628e-06) to (5.9507052 5.9507052 5.9507052) with tilt (-1.1780673e-14 3.0027532e-15 1.38894e-15) triclinic box = (-2.0997628e-06 -2.0997628e-06 -2.0997628e-06) to (5.9507052 5.9507052 5.9507052) with tilt (-1.1780673e-14 3.0035039e-15 1.38894e-15) triclinic box = (-2.0997628e-06 -2.0997628e-06 -2.0997628e-06) to (5.9507052 5.9507052 5.9507052) with tilt (-1.1780673e-14 3.0035039e-15 1.3892872e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274372 estimated absolute RMS force accuracy = 1.6482531e-05 estimated relative force accuracy = 1.1446484e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0017350213 -12.14246 1111693.1 1111693.2 1111693.2 0.025754188 0.011498045 0.010805249 -12.14246 1111693.1 1111693.2 1111693.2 0.025754188 0.011498045 0.010805249 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1002876e-06 -2.0997628e-06 -2.0997628e-06) to (5.9521925 5.9507052 5.9507052) with tilt (-1.1780673e-14 3.0035039e-15 1.3892872e-15) triclinic box = (-2.1002876e-06 -2.1002876e-06 -2.0997628e-06) to (5.9521925 5.9521925 5.9507052) with tilt (-1.1780673e-14 3.0035039e-15 1.3892872e-15) triclinic box = (-2.1002876e-06 -2.1002876e-06 -2.1002876e-06) to (5.9521925 5.9521925 5.9521925) with tilt (-1.1780673e-14 3.0035039e-15 1.3892872e-15) triclinic box = (-2.1002876e-06 -2.1002876e-06 -2.1002876e-06) to (5.9521925 5.9521925 5.9521925) with tilt (-1.1783618e-14 3.0035039e-15 1.3892872e-15) triclinic box = (-2.1002876e-06 -2.1002876e-06 -2.1002876e-06) to (5.9521925 5.9521925 5.9521925) with tilt (-1.1783618e-14 3.0042546e-15 1.3892872e-15) triclinic box = (-2.1002876e-06 -2.1002876e-06 -2.1002876e-06) to (5.9521925 5.9521925 5.9521925) with tilt (-1.1783618e-14 3.0042546e-15 1.3896345e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274116 estimated absolute RMS force accuracy = 1.6481069e-05 estimated relative force accuracy = 1.1445469e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0017471994 -12.140221 1109554.2 1109554.2 1109554.2 -0.011460385 -0.005796535 -0.017249567 -12.140221 1109554.2 1109554.2 1109554.2 -0.011460385 -0.005796535 -0.017249567 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1008124e-06 -2.1002876e-06 -2.1002876e-06) to (5.9536798 5.9521925 5.9521925) with tilt (-1.1783618e-14 3.0042546e-15 1.3896345e-15) triclinic box = (-2.1008124e-06 -2.1008124e-06 -2.1002876e-06) to (5.9536798 5.9536798 5.9521925) with tilt (-1.1783618e-14 3.0042546e-15 1.3896345e-15) triclinic box = (-2.1008124e-06 -2.1008124e-06 -2.1008124e-06) to (5.9536798 5.9536798 5.9536798) with tilt (-1.1783618e-14 3.0042546e-15 1.3896345e-15) triclinic box = (-2.1008124e-06 -2.1008124e-06 -2.1008124e-06) to (5.9536798 5.9536798 5.9536798) with tilt (-1.1786562e-14 3.0042546e-15 1.3896345e-15) triclinic box = (-2.1008124e-06 -2.1008124e-06 -2.1008124e-06) to (5.9536798 5.9536798 5.9536798) with tilt (-1.1786562e-14 3.0050053e-15 1.3896345e-15) triclinic box = (-2.1008124e-06 -2.1008124e-06 -2.1008124e-06) to (5.9536798 5.9536798 5.9536798) with tilt (-1.1786562e-14 3.0050053e-15 1.3899817e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273859 estimated absolute RMS force accuracy = 1.6479607e-05 estimated relative force accuracy = 1.1444454e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.001758627 -12.138 1107417.9 1107417.8 1107417.9 0.034450471 0.019920888 0.032295808 -12.138 1107417.9 1107417.8 1107417.9 0.034450471 0.019920888 0.032295808 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42172 ave 42172 max 42172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42172 Ave neighs/atom = 2108.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1013372e-06 -2.1008124e-06 -2.1008124e-06) to (5.9551671 5.9536798 5.9536798) with tilt (-1.1786562e-14 3.0050053e-15 1.3899817e-15) triclinic box = (-2.1013372e-06 -2.1013372e-06 -2.1008124e-06) to (5.9551671 5.9551671 5.9536798) with tilt (-1.1786562e-14 3.0050053e-15 1.3899817e-15) triclinic box = (-2.1013372e-06 -2.1013372e-06 -2.1013372e-06) to (5.9551671 5.9551671 5.9551671) with tilt (-1.1786562e-14 3.0050053e-15 1.3899817e-15) triclinic box = (-2.1013372e-06 -2.1013372e-06 -2.1013372e-06) to (5.9551671 5.9551671 5.9551671) with tilt (-1.1789507e-14 3.0050053e-15 1.3899817e-15) triclinic box = (-2.1013372e-06 -2.1013372e-06 -2.1013372e-06) to (5.9551671 5.9551671 5.9551671) with tilt (-1.1789507e-14 3.0057559e-15 1.3899817e-15) triclinic box = (-2.1013372e-06 -2.1013372e-06 -2.1013372e-06) to (5.9551671 5.9551671 5.9551671) with tilt (-1.1789507e-14 3.0057559e-15 1.390329e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273603 estimated absolute RMS force accuracy = 1.6478148e-05 estimated relative force accuracy = 1.144344e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0017703612 -12.135767 1105287.2 1105287.3 1105287.2 0.0073417972 0.021344351 -0.031493353 -12.135767 1105287.2 1105287.3 1105287.2 0.0073417972 0.021344351 -0.031493353 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42100 ave 42100 max 42100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42100 Ave neighs/atom = 2105 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.101862e-06 -2.1013372e-06 -2.1013372e-06) to (5.9566544 5.9551671 5.9551671) with tilt (-1.1789507e-14 3.0057559e-15 1.390329e-15) triclinic box = (-2.101862e-06 -2.101862e-06 -2.1013372e-06) to (5.9566544 5.9566544 5.9551671) with tilt (-1.1789507e-14 3.0057559e-15 1.390329e-15) triclinic box = (-2.101862e-06 -2.101862e-06 -2.101862e-06) to (5.9566544 5.9566544 5.9566544) with tilt (-1.1789507e-14 3.0057559e-15 1.390329e-15) triclinic box = (-2.101862e-06 -2.101862e-06 -2.101862e-06) to (5.9566544 5.9566544 5.9566544) with tilt (-1.1792451e-14 3.0057559e-15 1.390329e-15) triclinic box = (-2.101862e-06 -2.101862e-06 -2.101862e-06) to (5.9566544 5.9566544 5.9566544) with tilt (-1.1792451e-14 3.0065066e-15 1.390329e-15) triclinic box = (-2.101862e-06 -2.101862e-06 -2.101862e-06) to (5.9566544 5.9566544 5.9566544) with tilt (-1.1792451e-14 3.0065066e-15 1.3906762e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273347 estimated absolute RMS force accuracy = 1.6476689e-05 estimated relative force accuracy = 1.1442427e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0017815825 -12.13353 1103159.5 1103159.5 1103159.5 0.014932976 0.012695549 0.029015645 -12.13353 1103159.5 1103159.5 1103159.5 0.014932976 0.012695549 0.029015645 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41908 ave 41908 max 41908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41908 Ave neighs/atom = 2095.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1023868e-06 -2.101862e-06 -2.101862e-06) to (5.9581417 5.9566544 5.9566544) with tilt (-1.1792451e-14 3.0065066e-15 1.3906762e-15) triclinic box = (-2.1023868e-06 -2.1023868e-06 -2.101862e-06) to (5.9581417 5.9581417 5.9566544) with tilt (-1.1792451e-14 3.0065066e-15 1.3906762e-15) triclinic box = (-2.1023868e-06 -2.1023868e-06 -2.1023868e-06) to (5.9581417 5.9581417 5.9581417) with tilt (-1.1792451e-14 3.0065066e-15 1.3906762e-15) triclinic box = (-2.1023868e-06 -2.1023868e-06 -2.1023868e-06) to (5.9581417 5.9581417 5.9581417) with tilt (-1.1795396e-14 3.0065066e-15 1.3906762e-15) triclinic box = (-2.1023868e-06 -2.1023868e-06 -2.1023868e-06) to (5.9581417 5.9581417 5.9581417) with tilt (-1.1795396e-14 3.0072573e-15 1.3906762e-15) triclinic box = (-2.1023868e-06 -2.1023868e-06 -2.1023868e-06) to (5.9581417 5.9581417 5.9581417) with tilt (-1.1795396e-14 3.0072573e-15 1.3910234e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273091 estimated absolute RMS force accuracy = 1.6475232e-05 estimated relative force accuracy = 1.1441416e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0017925999 -12.131308 1101035.9 1101035.9 1101035.9 -0.00045289472 0.0027802247 -0.0010285856 -12.131308 1101035.9 1101035.9 1101035.9 -0.00045289472 0.0027802247 -0.0010285856 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41860 ave 41860 max 41860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41860 Ave neighs/atom = 2093 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1029116e-06 -2.1023868e-06 -2.1023868e-06) to (5.959629 5.9581417 5.9581417) with tilt (-1.1795396e-14 3.0072573e-15 1.3910234e-15) triclinic box = (-2.1029116e-06 -2.1029116e-06 -2.1023868e-06) to (5.959629 5.959629 5.9581417) with tilt (-1.1795396e-14 3.0072573e-15 1.3910234e-15) triclinic box = (-2.1029116e-06 -2.1029116e-06 -2.1029116e-06) to (5.959629 5.959629 5.959629) with tilt (-1.1795396e-14 3.0072573e-15 1.3910234e-15) triclinic box = (-2.1029116e-06 -2.1029116e-06 -2.1029116e-06) to (5.959629 5.959629 5.959629) with tilt (-1.179834e-14 3.0072573e-15 1.3910234e-15) triclinic box = (-2.1029116e-06 -2.1029116e-06 -2.1029116e-06) to (5.959629 5.959629 5.959629) with tilt (-1.179834e-14 3.008008e-15 1.3910234e-15) triclinic box = (-2.1029116e-06 -2.1029116e-06 -2.1029116e-06) to (5.959629 5.959629 5.959629) with tilt (-1.179834e-14 3.008008e-15 1.3913707e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272835 estimated absolute RMS force accuracy = 1.6473776e-05 estimated relative force accuracy = 1.1440405e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0018056162 -12.129068 1098919.6 1098919.7 1098919.6 -0.011989269 -0.003030085 0.0013461329 -12.129068 1098919.6 1098919.7 1098919.6 -0.011989269 -0.003030085 0.0013461329 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41860 ave 41860 max 41860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41860 Ave neighs/atom = 2093 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1034364e-06 -2.1029116e-06 -2.1029116e-06) to (5.9611163 5.959629 5.959629) with tilt (-1.179834e-14 3.008008e-15 1.3913707e-15) triclinic box = (-2.1034364e-06 -2.1034364e-06 -2.1029116e-06) to (5.9611163 5.9611163 5.959629) with tilt (-1.179834e-14 3.008008e-15 1.3913707e-15) triclinic box = (-2.1034364e-06 -2.1034364e-06 -2.1034364e-06) to (5.9611163 5.9611163 5.9611163) with tilt (-1.179834e-14 3.008008e-15 1.3913707e-15) triclinic box = (-2.1034364e-06 -2.1034364e-06 -2.1034364e-06) to (5.9611163 5.9611163 5.9611163) with tilt (-1.1801284e-14 3.008008e-15 1.3913707e-15) triclinic box = (-2.1034364e-06 -2.1034364e-06 -2.1034364e-06) to (5.9611163 5.9611163 5.9611163) with tilt (-1.1801284e-14 3.0087587e-15 1.3913707e-15) triclinic box = (-2.1034364e-06 -2.1034364e-06 -2.1034364e-06) to (5.9611163 5.9611163 5.9611163) with tilt (-1.1801284e-14 3.0087587e-15 1.3917179e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272579 estimated absolute RMS force accuracy = 1.6472322e-05 estimated relative force accuracy = 1.1439394e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0018163924 -12.126835 1096806.2 1096806.2 1096806.2 0.01368967 0.0256976 -0.0097434572 -12.126835 1096806.2 1096806.2 1096806.2 0.01368967 0.0256976 -0.0097434572 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41860 ave 41860 max 41860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41860 Ave neighs/atom = 2093 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1039612e-06 -2.1034364e-06 -2.1034364e-06) to (5.9626036 5.9611163 5.9611163) with tilt (-1.1801284e-14 3.0087587e-15 1.3917179e-15) triclinic box = (-2.1039612e-06 -2.1039612e-06 -2.1034364e-06) to (5.9626036 5.9626036 5.9611163) with tilt (-1.1801284e-14 3.0087587e-15 1.3917179e-15) triclinic box = (-2.1039612e-06 -2.1039612e-06 -2.1039612e-06) to (5.9626036 5.9626036 5.9626036) with tilt (-1.1801284e-14 3.0087587e-15 1.3917179e-15) triclinic box = (-2.1039612e-06 -2.1039612e-06 -2.1039612e-06) to (5.9626036 5.9626036 5.9626036) with tilt (-1.1804229e-14 3.0087587e-15 1.3917179e-15) triclinic box = (-2.1039612e-06 -2.1039612e-06 -2.1039612e-06) to (5.9626036 5.9626036 5.9626036) with tilt (-1.1804229e-14 3.0095094e-15 1.3917179e-15) triclinic box = (-2.1039612e-06 -2.1039612e-06 -2.1039612e-06) to (5.9626036 5.9626036 5.9626036) with tilt (-1.1804229e-14 3.0095094e-15 1.3920651e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272323 estimated absolute RMS force accuracy = 1.6470869e-05 estimated relative force accuracy = 1.1438385e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0018283679 -12.124603 1094697 1094697 1094697 0.021145996 0.022163988 0.021218315 -12.124603 1094697 1094697 1094697 0.021145996 0.022163988 0.021218315 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41812 ave 41812 max 41812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41812 Ave neighs/atom = 2090.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1044861e-06 -2.1039612e-06 -2.1039612e-06) to (5.9640909 5.9626036 5.9626036) with tilt (-1.1804229e-14 3.0095094e-15 1.3920651e-15) triclinic box = (-2.1044861e-06 -2.1044861e-06 -2.1039612e-06) to (5.9640909 5.9640909 5.9626036) with tilt (-1.1804229e-14 3.0095094e-15 1.3920651e-15) triclinic box = (-2.1044861e-06 -2.1044861e-06 -2.1044861e-06) to (5.9640909 5.9640909 5.9640909) with tilt (-1.1804229e-14 3.0095094e-15 1.3920651e-15) triclinic box = (-2.1044861e-06 -2.1044861e-06 -2.1044861e-06) to (5.9640909 5.9640909 5.9640909) with tilt (-1.1807173e-14 3.0095094e-15 1.3920651e-15) triclinic box = (-2.1044861e-06 -2.1044861e-06 -2.1044861e-06) to (5.9640909 5.9640909 5.9640909) with tilt (-1.1807173e-14 3.0102601e-15 1.3920651e-15) triclinic box = (-2.1044861e-06 -2.1044861e-06 -2.1044861e-06) to (5.9640909 5.9640909 5.9640909) with tilt (-1.1807173e-14 3.0102601e-15 1.3924124e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272067 estimated absolute RMS force accuracy = 1.6469417e-05 estimated relative force accuracy = 1.1437377e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0018402681 -12.122366 1092592.9 1092593 1092593 0.0026876182 0.012083398 0.0067683407 -12.122366 1092592.9 1092593 1092593 0.0026876182 0.012083398 0.0067683407 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41812 ave 41812 max 41812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41812 Ave neighs/atom = 2090.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1050109e-06 -2.1044861e-06 -2.1044861e-06) to (5.9655782 5.9640909 5.9640909) with tilt (-1.1807173e-14 3.0102601e-15 1.3924124e-15) triclinic box = (-2.1050109e-06 -2.1050109e-06 -2.1044861e-06) to (5.9655782 5.9655782 5.9640909) with tilt (-1.1807173e-14 3.0102601e-15 1.3924124e-15) triclinic box = (-2.1050109e-06 -2.1050109e-06 -2.1050109e-06) to (5.9655782 5.9655782 5.9655782) with tilt (-1.1807173e-14 3.0102601e-15 1.3924124e-15) triclinic box = (-2.1050109e-06 -2.1050109e-06 -2.1050109e-06) to (5.9655782 5.9655782 5.9655782) with tilt (-1.1810118e-14 3.0102601e-15 1.3924124e-15) triclinic box = (-2.1050109e-06 -2.1050109e-06 -2.1050109e-06) to (5.9655782 5.9655782 5.9655782) with tilt (-1.1810118e-14 3.0110108e-15 1.3924124e-15) triclinic box = (-2.1050109e-06 -2.1050109e-06 -2.1050109e-06) to (5.9655782 5.9655782 5.9655782) with tilt (-1.1810118e-14 3.0110108e-15 1.3927596e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271811 estimated absolute RMS force accuracy = 1.6467966e-05 estimated relative force accuracy = 1.143637e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0018519882 -12.120137 1090492.6 1090492.5 1090492.5 0.0068256586 -0.0078110455 0.025419176 -12.120137 1090492.6 1090492.5 1090492.5 0.0068256586 -0.0078110455 0.025419176 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41812 ave 41812 max 41812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41812 Ave neighs/atom = 2090.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1055357e-06 -2.1050109e-06 -2.1050109e-06) to (5.9670655 5.9655782 5.9655782) with tilt (-1.1810118e-14 3.0110108e-15 1.3927596e-15) triclinic box = (-2.1055357e-06 -2.1055357e-06 -2.1050109e-06) to (5.9670655 5.9670655 5.9655782) with tilt (-1.1810118e-14 3.0110108e-15 1.3927596e-15) triclinic box = (-2.1055357e-06 -2.1055357e-06 -2.1055357e-06) to (5.9670655 5.9670655 5.9670655) with tilt (-1.1810118e-14 3.0110108e-15 1.3927596e-15) triclinic box = (-2.1055357e-06 -2.1055357e-06 -2.1055357e-06) to (5.9670655 5.9670655 5.9670655) with tilt (-1.1813062e-14 3.0110108e-15 1.3927596e-15) triclinic box = (-2.1055357e-06 -2.1055357e-06 -2.1055357e-06) to (5.9670655 5.9670655 5.9670655) with tilt (-1.1813062e-14 3.0117614e-15 1.3927596e-15) triclinic box = (-2.1055357e-06 -2.1055357e-06 -2.1055357e-06) to (5.9670655 5.9670655 5.9670655) with tilt (-1.1813062e-14 3.0117614e-15 1.3931068e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271555 estimated absolute RMS force accuracy = 1.6466517e-05 estimated relative force accuracy = 1.1435363e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0018639828 -12.117901 1088396 1088396.1 1088396.1 -0.013258587 -0.023809339 -0.01878941 -12.117901 1088396 1088396.1 1088396.1 -0.013258587 -0.023809339 -0.01878941 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41812 ave 41812 max 41812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41812 Ave neighs/atom = 2090.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1060605e-06 -2.1055357e-06 -2.1055357e-06) to (5.9685528 5.9670655 5.9670655) with tilt (-1.1813062e-14 3.0117614e-15 1.3931068e-15) triclinic box = (-2.1060605e-06 -2.1060605e-06 -2.1055357e-06) to (5.9685528 5.9685528 5.9670655) with tilt (-1.1813062e-14 3.0117614e-15 1.3931068e-15) triclinic box = (-2.1060605e-06 -2.1060605e-06 -2.1060605e-06) to (5.9685528 5.9685528 5.9685528) with tilt (-1.1813062e-14 3.0117614e-15 1.3931068e-15) triclinic box = (-2.1060605e-06 -2.1060605e-06 -2.1060605e-06) to (5.9685528 5.9685528 5.9685528) with tilt (-1.1816007e-14 3.0117614e-15 1.3931068e-15) triclinic box = (-2.1060605e-06 -2.1060605e-06 -2.1060605e-06) to (5.9685528 5.9685528 5.9685528) with tilt (-1.1816007e-14 3.0125121e-15 1.3931068e-15) triclinic box = (-2.1060605e-06 -2.1060605e-06 -2.1060605e-06) to (5.9685528 5.9685528 5.9685528) with tilt (-1.1816007e-14 3.0125121e-15 1.3934541e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271299 estimated absolute RMS force accuracy = 1.6465069e-05 estimated relative force accuracy = 1.1434358e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0018743649 -12.115661 1086305.6 1086305.6 1086305.6 0.051835987 0.022752307 0.0012293369 -12.115661 1086305.6 1086305.6 1086305.6 0.051835987 0.022752307 0.0012293369 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1065853e-06 -2.1060605e-06 -2.1060605e-06) to (5.9700401 5.9685528 5.9685528) with tilt (-1.1816007e-14 3.0125121e-15 1.3934541e-15) triclinic box = (-2.1065853e-06 -2.1065853e-06 -2.1060605e-06) to (5.9700401 5.9700401 5.9685528) with tilt (-1.1816007e-14 3.0125121e-15 1.3934541e-15) triclinic box = (-2.1065853e-06 -2.1065853e-06 -2.1065853e-06) to (5.9700401 5.9700401 5.9700401) with tilt (-1.1816007e-14 3.0125121e-15 1.3934541e-15) triclinic box = (-2.1065853e-06 -2.1065853e-06 -2.1065853e-06) to (5.9700401 5.9700401 5.9700401) with tilt (-1.1818951e-14 3.0125121e-15 1.3934541e-15) triclinic box = (-2.1065853e-06 -2.1065853e-06 -2.1065853e-06) to (5.9700401 5.9700401 5.9700401) with tilt (-1.1818951e-14 3.0132628e-15 1.3934541e-15) triclinic box = (-2.1065853e-06 -2.1065853e-06 -2.1065853e-06) to (5.9700401 5.9700401 5.9700401) with tilt (-1.1818951e-14 3.0132628e-15 1.3938013e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271044 estimated absolute RMS force accuracy = 1.6463623e-05 estimated relative force accuracy = 1.1433353e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0018870999 -12.113444 1084216.7 1084216.7 1084216.7 0.0042102062 -0.024399436 -0.024564052 -12.113444 1084216.7 1084216.7 1084216.7 0.0042102062 -0.024399436 -0.024564052 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1071101e-06 -2.1065853e-06 -2.1065853e-06) to (5.9715274 5.9700401 5.9700401) with tilt (-1.1818951e-14 3.0132628e-15 1.3938013e-15) triclinic box = (-2.1071101e-06 -2.1071101e-06 -2.1065853e-06) to (5.9715274 5.9715274 5.9700401) with tilt (-1.1818951e-14 3.0132628e-15 1.3938013e-15) triclinic box = (-2.1071101e-06 -2.1071101e-06 -2.1071101e-06) to (5.9715274 5.9715274 5.9715274) with tilt (-1.1818951e-14 3.0132628e-15 1.3938013e-15) triclinic box = (-2.1071101e-06 -2.1071101e-06 -2.1071101e-06) to (5.9715274 5.9715274 5.9715274) with tilt (-1.1821895e-14 3.0132628e-15 1.3938013e-15) triclinic box = (-2.1071101e-06 -2.1071101e-06 -2.1071101e-06) to (5.9715274 5.9715274 5.9715274) with tilt (-1.1821895e-14 3.0140135e-15 1.3938013e-15) triclinic box = (-2.1071101e-06 -2.1071101e-06 -2.1071101e-06) to (5.9715274 5.9715274 5.9715274) with tilt (-1.1821895e-14 3.0140135e-15 1.3941485e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18270788 estimated absolute RMS force accuracy = 1.6462178e-05 estimated relative force accuracy = 1.143235e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0019000948 -12.111193 1082132.9 1082132.9 1082132.9 -0.0060562452 0.013814339 -0.00056990203 -12.111193 1082132.9 1082132.9 1082132.9 -0.0060562452 0.013814339 -0.00056990203 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1076349e-06 -2.1071101e-06 -2.1071101e-06) to (5.9730147 5.9715274 5.9715274) with tilt (-1.1821895e-14 3.0140135e-15 1.3941485e-15) triclinic box = (-2.1076349e-06 -2.1076349e-06 -2.1071101e-06) to (5.9730147 5.9730147 5.9715274) with tilt (-1.1821895e-14 3.0140135e-15 1.3941485e-15) triclinic box = (-2.1076349e-06 -2.1076349e-06 -2.1076349e-06) to (5.9730147 5.9730147 5.9730147) with tilt (-1.1821895e-14 3.0140135e-15 1.3941485e-15) triclinic box = (-2.1076349e-06 -2.1076349e-06 -2.1076349e-06) to (5.9730147 5.9730147 5.9730147) with tilt (-1.182484e-14 3.0140135e-15 1.3941485e-15) triclinic box = (-2.1076349e-06 -2.1076349e-06 -2.1076349e-06) to (5.9730147 5.9730147 5.9730147) with tilt (-1.182484e-14 3.0147642e-15 1.3941485e-15) triclinic box = (-2.1076349e-06 -2.1076349e-06 -2.1076349e-06) to (5.9730147 5.9730147 5.9730147) with tilt (-1.182484e-14 3.0147642e-15 1.3944958e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18270532 estimated absolute RMS force accuracy = 1.6460734e-05 estimated relative force accuracy = 1.1431347e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0019115138 -12.108966 1080053.3 1080053.2 1080053.3 0.0075202353 -0.010135684 -0.0086554711 -12.108966 1080053.3 1080053.2 1080053.3 0.0075202353 -0.010135684 -0.0086554711 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1081597e-06 -2.1076349e-06 -2.1076349e-06) to (5.974502 5.9730147 5.9730147) with tilt (-1.182484e-14 3.0147642e-15 1.3944958e-15) triclinic box = (-2.1081597e-06 -2.1081597e-06 -2.1076349e-06) to (5.974502 5.974502 5.9730147) with tilt (-1.182484e-14 3.0147642e-15 1.3944958e-15) triclinic box = (-2.1081597e-06 -2.1081597e-06 -2.1081597e-06) to (5.974502 5.974502 5.974502) with tilt (-1.182484e-14 3.0147642e-15 1.3944958e-15) triclinic box = (-2.1081597e-06 -2.1081597e-06 -2.1081597e-06) to (5.974502 5.974502 5.974502) with tilt (-1.1827784e-14 3.0147642e-15 1.3944958e-15) triclinic box = (-2.1081597e-06 -2.1081597e-06 -2.1081597e-06) to (5.974502 5.974502 5.974502) with tilt (-1.1827784e-14 3.0155149e-15 1.3944958e-15) triclinic box = (-2.1081597e-06 -2.1081597e-06 -2.1081597e-06) to (5.974502 5.974502 5.974502) with tilt (-1.1827784e-14 3.0155149e-15 1.394843e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18270277 estimated absolute RMS force accuracy = 1.6459291e-05 estimated relative force accuracy = 1.1430345e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.001922684 -12.106736 1077978.9 1077978.9 1077978.9 0.010904534 -0.011822247 0.022812035 -12.106736 1077978.9 1077978.9 1077978.9 0.010904534 -0.011822247 0.022812035 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1086845e-06 -2.1081597e-06 -2.1081597e-06) to (5.9759894 5.974502 5.974502) with tilt (-1.1827784e-14 3.0155149e-15 1.394843e-15) triclinic box = (-2.1086845e-06 -2.1086845e-06 -2.1081597e-06) to (5.9759894 5.9759894 5.974502) with tilt (-1.1827784e-14 3.0155149e-15 1.394843e-15) triclinic box = (-2.1086845e-06 -2.1086845e-06 -2.1086845e-06) to (5.9759894 5.9759894 5.9759894) with tilt (-1.1827784e-14 3.0155149e-15 1.394843e-15) triclinic box = (-2.1086845e-06 -2.1086845e-06 -2.1086845e-06) to (5.9759894 5.9759894 5.9759894) with tilt (-1.1830729e-14 3.0155149e-15 1.394843e-15) triclinic box = (-2.1086845e-06 -2.1086845e-06 -2.1086845e-06) to (5.9759894 5.9759894 5.9759894) with tilt (-1.1830729e-14 3.0162656e-15 1.394843e-15) triclinic box = (-2.1086845e-06 -2.1086845e-06 -2.1086845e-06) to (5.9759894 5.9759894 5.9759894) with tilt (-1.1830729e-14 3.0162656e-15 1.3951902e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18270021 estimated absolute RMS force accuracy = 1.645785e-05 estimated relative force accuracy = 1.1429344e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0019341065 -12.104494 1075909 1075909 1075909 -0.015724829 -0.014571898 -0.017713285 -12.104494 1075909 1075909 1075909 -0.015724829 -0.014571898 -0.017713285 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1092093e-06 -2.1086845e-06 -2.1086845e-06) to (5.9774767 5.9759894 5.9759894) with tilt (-1.1830729e-14 3.0162656e-15 1.3951902e-15) triclinic box = (-2.1092093e-06 -2.1092093e-06 -2.1086845e-06) to (5.9774767 5.9774767 5.9759894) with tilt (-1.1830729e-14 3.0162656e-15 1.3951902e-15) triclinic box = (-2.1092093e-06 -2.1092093e-06 -2.1092093e-06) to (5.9774767 5.9774767 5.9774767) with tilt (-1.1830729e-14 3.0162656e-15 1.3951902e-15) triclinic box = (-2.1092093e-06 -2.1092093e-06 -2.1092093e-06) to (5.9774767 5.9774767 5.9774767) with tilt (-1.1833673e-14 3.0162656e-15 1.3951902e-15) triclinic box = (-2.1092093e-06 -2.1092093e-06 -2.1092093e-06) to (5.9774767 5.9774767 5.9774767) with tilt (-1.1833673e-14 3.0170163e-15 1.3951902e-15) triclinic box = (-2.1092093e-06 -2.1092093e-06 -2.1092093e-06) to (5.9774767 5.9774767 5.9774767) with tilt (-1.1833673e-14 3.0170163e-15 1.3955375e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269766 estimated absolute RMS force accuracy = 1.645641e-05 estimated relative force accuracy = 1.1428344e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.001947214 -12.102256 1073843 1073843.1 1073843 0.016971786 0.014046904 0.0010538429 -12.102256 1073843 1073843.1 1073843 0.016971786 0.014046904 0.0010538429 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1097342e-06 -2.1092093e-06 -2.1092093e-06) to (5.978964 5.9774767 5.9774767) with tilt (-1.1833673e-14 3.0170163e-15 1.3955375e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1092093e-06) to (5.978964 5.978964 5.9774767) with tilt (-1.1833673e-14 3.0170163e-15 1.3955375e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1833673e-14 3.0170163e-15 1.3955375e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.0170163e-15 1.3955375e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.017767e-15 1.3955375e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.017767e-15 1.3958847e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269511 estimated absolute RMS force accuracy = 1.6454971e-05 estimated relative force accuracy = 1.1427345e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0.0019582257 -12.100027 1071783.8 1071783.8 1071783.8 0.0024403932 -0.0084479263 -0.013352538 -12.100027 1071783.8 1071783.8 1071783.8 0.0024403932 -0.0084479263 -0.013352538 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1071783.8309987045359 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.017767e-15 1.3958847e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.017767e-15 1.3958847e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.017767e-15 1.3958847e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.017767e-15 1.3958847e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.017767e-15 1.3958847e-15) triclinic box = (-2.1097342e-06 -2.1097342e-06 -2.1097342e-06) to (5.978964 5.978964 5.978964) with tilt (-1.1836618e-14 3.017767e-15 1.3958847e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269511 estimated absolute RMS force accuracy = 1.6454971e-05 estimated relative force accuracy = 1.1427345e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 724 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 724 0 -12.100027 1071783.8 1071783.8 1071783.8 0.0024403162 -0.0084480033 -0.013352615 -12.100027 1071783.8 1071783.8 1071783.8 0.0024403162 -0.0084480033 -0.013352615 728 0 -12.100028 1071783.4 1071783.4 1071783.4 0.03080745 0.033657842 0.0091449043 -12.100028 1071783.4 1071783.4 1071783.4 0.03080745 0.033657842 0.0091449043 Loop time of 0.0959487 on 1 procs for 4 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.100027022164 -12.1000278175158 -12.1000278175158 Force two-norm initial, final = 247.64851 247.64842 Force max component initial, final = 142.97993 142.97988 Final line search alpha, max atom move = 2.6679958e-12 3.8146973e-10 Iterations, force evaluations = 4 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082735 | 0.082735 | 0.082735 | 0.0 | 86.23 Bond | 1.9461e-05 | 1.9461e-05 | 1.9461e-05 | 0.0 | 0.02 Kspace | 0.00031118 | 0.00031118 | 0.00031118 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053617 | 0.0053617 | 0.0053617 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1083e-05 | 1.1083e-05 | 1.1083e-05 | 0.0 | 0.01 Other | | 0.00751 | | | 7.83 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269511 estimated absolute RMS force accuracy = 1.6454971e-05 estimated relative force accuracy = 1.1427345e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 728 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 728 0.0019582066 -12.100028 1071783.3 1071783.3 1071783.3 0.03080712 0.033657265 0.0091415262 -12.100028 1071783.3 1071783.3 1071783.3 0.03080712 0.033657265 0.0091415262 755 0.001720212 -12.100027 1071784 1071784 1071784 0.0079775496 -0.012944428 0.010313307 -12.100027 1071784 1071784 1071784 0.0079775496 -0.012944428 0.010313307 Loop time of 0.0381666 on 1 procs for 27 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.1000278175115 -12.1000278782431 -12.1000270895836 Force two-norm initial, final = 0.011195995 0.0099139066 Force max component initial, final = 0.0019582066 0.001720212 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035448 | 0.035448 | 0.035448 | 0.0 | 92.88 Bond | 6.802e-06 | 6.802e-06 | 6.802e-06 | 0.0 | 0.02 Kspace | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002371 | 0.002371 | 0.002371 | 0.0 | 6.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002052 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 41 =========================== Changing box ... triclinic box = (-2.1922305e-06 -2.2032467e-06 -2.2032467e-06) to (5.9490692 5.9789641 5.9789641) with tilt (-1.3579815e-14 4.9593496e-15 3.2977387e-15) triclinic box = (-2.1922305e-06 -2.1922305e-06 -2.2032467e-06) to (5.9490692 5.9490692 5.9789641) with tilt (-1.3579815e-14 4.9593496e-15 3.2977387e-15) triclinic box = (-2.1922305e-06 -2.1922305e-06 -2.1922305e-06) to (5.9490692 5.9490692 5.9490692) with tilt (-1.3579815e-14 4.9593496e-15 3.2977387e-15) triclinic box = (-2.1922305e-06 -2.1922305e-06 -2.1922305e-06) to (5.9490692 5.9490692 5.9490692) with tilt (-1.3511916e-14 4.9593496e-15 3.2977387e-15) triclinic box = (-2.1922305e-06 -2.1922305e-06 -2.1922305e-06) to (5.9490692 5.9490692 5.9490692) with tilt (-1.3511916e-14 4.9345528e-15 3.2977387e-15) triclinic box = (-2.1922305e-06 -2.1922305e-06 -2.1922305e-06) to (5.9490692 5.9490692 5.9490692) with tilt (-1.3511916e-14 4.9345528e-15 3.28125e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274654 estimated absolute RMS force accuracy = 1.6484141e-05 estimated relative force accuracy = 1.1447602e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0014899647 -12.144912 1114049.5 1114049.5 1114049.6 0.040484681 0.035134974 0.048570954 -12.144912 1114049.5 1114049.5 1114049.6 0.040484681 0.035134974 0.048570954 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1927813e-06 -2.1922305e-06 -2.1922305e-06) to (5.950564 5.9490692 5.9490692) with tilt (-1.3511916e-14 4.9345528e-15 3.28125e-15) triclinic box = (-2.1927813e-06 -2.1927813e-06 -2.1922305e-06) to (5.950564 5.950564 5.9490692) with tilt (-1.3511916e-14 4.9345528e-15 3.28125e-15) triclinic box = (-2.1927813e-06 -2.1927813e-06 -2.1927813e-06) to (5.950564 5.950564 5.950564) with tilt (-1.3511916e-14 4.9345528e-15 3.28125e-15) triclinic box = (-2.1927813e-06 -2.1927813e-06 -2.1927813e-06) to (5.950564 5.950564 5.950564) with tilt (-1.3515311e-14 4.9345528e-15 3.28125e-15) triclinic box = (-2.1927813e-06 -2.1927813e-06 -2.1927813e-06) to (5.950564 5.950564 5.950564) with tilt (-1.3515311e-14 4.9357927e-15 3.28125e-15) triclinic box = (-2.1927813e-06 -2.1927813e-06 -2.1927813e-06) to (5.950564 5.950564 5.950564) with tilt (-1.3515311e-14 4.9357927e-15 3.2820745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274397 estimated absolute RMS force accuracy = 1.648267e-05 estimated relative force accuracy = 1.1446581e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0015003643 -12.142673 1111896.7 1111896.7 1111896.7 -0.021786499 0.014784352 0.011644737 -12.142673 1111896.7 1111896.7 1111896.7 -0.021786499 0.014784352 0.011644737 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1933321e-06 -2.1927813e-06 -2.1927813e-06) to (5.9520587 5.950564 5.950564) with tilt (-1.3515311e-14 4.9357927e-15 3.2820745e-15) triclinic box = (-2.1933321e-06 -2.1933321e-06 -2.1927813e-06) to (5.9520587 5.9520587 5.950564) with tilt (-1.3515311e-14 4.9357927e-15 3.2820745e-15) triclinic box = (-2.1933321e-06 -2.1933321e-06 -2.1933321e-06) to (5.9520587 5.9520587 5.9520587) with tilt (-1.3515311e-14 4.9357927e-15 3.2820745e-15) triclinic box = (-2.1933321e-06 -2.1933321e-06 -2.1933321e-06) to (5.9520587 5.9520587 5.9520587) with tilt (-1.3518706e-14 4.9357927e-15 3.2820745e-15) triclinic box = (-2.1933321e-06 -2.1933321e-06 -2.1933321e-06) to (5.9520587 5.9520587 5.9520587) with tilt (-1.3518706e-14 4.9370325e-15 3.2820745e-15) triclinic box = (-2.1933321e-06 -2.1933321e-06 -2.1933321e-06) to (5.9520587 5.9520587 5.9520587) with tilt (-1.3518706e-14 4.9370325e-15 3.2828989e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274139 estimated absolute RMS force accuracy = 1.64812e-05 estimated relative force accuracy = 1.144556e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0015119095 -12.140423 1109746.5 1109746.5 1109746.6 -0.017557183 0.020756942 -0.037919342 -12.140423 1109746.5 1109746.5 1109746.6 -0.017557183 0.020756942 -0.037919342 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1938829e-06 -2.1933321e-06 -2.1933321e-06) to (5.9535535 5.9520587 5.9520587) with tilt (-1.3518706e-14 4.9370325e-15 3.2828989e-15) triclinic box = (-2.1938829e-06 -2.1938829e-06 -2.1933321e-06) to (5.9535535 5.9535535 5.9520587) with tilt (-1.3518706e-14 4.9370325e-15 3.2828989e-15) triclinic box = (-2.1938829e-06 -2.1938829e-06 -2.1938829e-06) to (5.9535535 5.9535535 5.9535535) with tilt (-1.3518706e-14 4.9370325e-15 3.2828989e-15) triclinic box = (-2.1938829e-06 -2.1938829e-06 -2.1938829e-06) to (5.9535535 5.9535535 5.9535535) with tilt (-1.3522101e-14 4.9370325e-15 3.2828989e-15) triclinic box = (-2.1938829e-06 -2.1938829e-06 -2.1938829e-06) to (5.9535535 5.9535535 5.9535535) with tilt (-1.3522101e-14 4.9382723e-15 3.2828989e-15) triclinic box = (-2.1938829e-06 -2.1938829e-06 -2.1938829e-06) to (5.9535535 5.9535535 5.9535535) with tilt (-1.3522101e-14 4.9382723e-15 3.2837233e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273881 estimated absolute RMS force accuracy = 1.6479731e-05 estimated relative force accuracy = 1.144454e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0015232132 -12.138189 1107599.4 1107599.4 1107599.4 0.003361814 0.009645085 0.018735582 -12.138189 1107599.4 1107599.4 1107599.4 0.003361814 0.009645085 0.018735582 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42292 ave 42292 max 42292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42292 Ave neighs/atom = 2114.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1944337e-06 -2.1938829e-06 -2.1938829e-06) to (5.9550482 5.9535535 5.9535535) with tilt (-1.3522101e-14 4.9382723e-15 3.2837233e-15) triclinic box = (-2.1944337e-06 -2.1944337e-06 -2.1938829e-06) to (5.9550482 5.9550482 5.9535535) with tilt (-1.3522101e-14 4.9382723e-15 3.2837233e-15) triclinic box = (-2.1944337e-06 -2.1944337e-06 -2.1944337e-06) to (5.9550482 5.9550482 5.9550482) with tilt (-1.3522101e-14 4.9382723e-15 3.2837233e-15) triclinic box = (-2.1944337e-06 -2.1944337e-06 -2.1944337e-06) to (5.9550482 5.9550482 5.9550482) with tilt (-1.3525496e-14 4.9382723e-15 3.2837233e-15) triclinic box = (-2.1944337e-06 -2.1944337e-06 -2.1944337e-06) to (5.9550482 5.9550482 5.9550482) with tilt (-1.3525496e-14 4.9395122e-15 3.2837233e-15) triclinic box = (-2.1944337e-06 -2.1944337e-06 -2.1944337e-06) to (5.9550482 5.9550482 5.9550482) with tilt (-1.3525496e-14 4.9395122e-15 3.2845478e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273624 estimated absolute RMS force accuracy = 1.6478264e-05 estimated relative force accuracy = 1.1443521e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.001534813 -12.135944 1105457.7 1105457.8 1105457.8 0.0047785039 0.051127653 0.017367867 -12.135944 1105457.7 1105457.8 1105457.8 0.0047785039 0.051127653 0.017367867 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42100 ave 42100 max 42100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42100 Ave neighs/atom = 2105 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1949846e-06 -2.1944337e-06 -2.1944337e-06) to (5.9565429 5.9550482 5.9550482) with tilt (-1.3525496e-14 4.9395122e-15 3.2845478e-15) triclinic box = (-2.1949846e-06 -2.1949846e-06 -2.1944337e-06) to (5.9565429 5.9565429 5.9550482) with tilt (-1.3525496e-14 4.9395122e-15 3.2845478e-15) triclinic box = (-2.1949846e-06 -2.1949846e-06 -2.1949845e-06) to (5.9565429 5.9565429 5.9565429) with tilt (-1.3525496e-14 4.9395122e-15 3.2845478e-15) triclinic box = (-2.1949846e-06 -2.1949846e-06 -2.1949845e-06) to (5.9565429 5.9565429 5.9565429) with tilt (-1.3528891e-14 4.9395122e-15 3.2845478e-15) triclinic box = (-2.1949846e-06 -2.1949846e-06 -2.1949845e-06) to (5.9565429 5.9565429 5.9565429) with tilt (-1.3528891e-14 4.940752e-15 3.2845478e-15) triclinic box = (-2.1949846e-06 -2.1949846e-06 -2.1949845e-06) to (5.9565429 5.9565429 5.9565429) with tilt (-1.3528891e-14 4.940752e-15 3.2853722e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273366 estimated absolute RMS force accuracy = 1.6476798e-05 estimated relative force accuracy = 1.1442503e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0015455065 -12.133697 1103319.1 1103319.1 1103319.1 0.015617082 0.032121463 0.015171007 -12.133697 1103319.1 1103319.1 1103319.1 0.015617082 0.032121463 0.015171007 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41908 ave 41908 max 41908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41908 Ave neighs/atom = 2095.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1955354e-06 -2.1949846e-06 -2.1949845e-06) to (5.9580377 5.9565429 5.9565429) with tilt (-1.3528891e-14 4.940752e-15 3.2853722e-15) triclinic box = (-2.1955354e-06 -2.1955354e-06 -2.1949845e-06) to (5.9580377 5.9580377 5.9565429) with tilt (-1.3528891e-14 4.940752e-15 3.2853722e-15) triclinic box = (-2.1955354e-06 -2.1955354e-06 -2.1955354e-06) to (5.9580377 5.9580377 5.9580377) with tilt (-1.3528891e-14 4.940752e-15 3.2853722e-15) triclinic box = (-2.1955354e-06 -2.1955354e-06 -2.1955354e-06) to (5.9580377 5.9580377 5.9580377) with tilt (-1.3532286e-14 4.940752e-15 3.2853722e-15) triclinic box = (-2.1955354e-06 -2.1955354e-06 -2.1955354e-06) to (5.9580377 5.9580377 5.9580377) with tilt (-1.3532286e-14 4.9419918e-15 3.2853722e-15) triclinic box = (-2.1955354e-06 -2.1955354e-06 -2.1955354e-06) to (5.9580377 5.9580377 5.9580377) with tilt (-1.3532286e-14 4.9419918e-15 3.2861966e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273109 estimated absolute RMS force accuracy = 1.6475334e-05 estimated relative force accuracy = 1.1441486e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0015573495 -12.13146 1101185 1101185 1101185 -0.0036658686 0.015799567 -0.010492613 -12.13146 1101185 1101185 1101185 -0.0036658686 0.015799567 -0.010492613 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41860 ave 41860 max 41860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41860 Ave neighs/atom = 2093 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1960862e-06 -2.1955354e-06 -2.1955354e-06) to (5.9595324 5.9580377 5.9580377) with tilt (-1.3532286e-14 4.9419918e-15 3.2861966e-15) triclinic box = (-2.1960862e-06 -2.1960862e-06 -2.1955354e-06) to (5.9595324 5.9595324 5.9580377) with tilt (-1.3532286e-14 4.9419918e-15 3.2861966e-15) triclinic box = (-2.1960862e-06 -2.1960862e-06 -2.1960862e-06) to (5.9595324 5.9595324 5.9595324) with tilt (-1.3532286e-14 4.9419918e-15 3.2861966e-15) triclinic box = (-2.1960862e-06 -2.1960862e-06 -2.1960862e-06) to (5.9595324 5.9595324 5.9595324) with tilt (-1.3535681e-14 4.9419918e-15 3.2861966e-15) triclinic box = (-2.1960862e-06 -2.1960862e-06 -2.1960862e-06) to (5.9595324 5.9595324 5.9595324) with tilt (-1.3535681e-14 4.9432317e-15 3.2861966e-15) triclinic box = (-2.1960862e-06 -2.1960862e-06 -2.1960862e-06) to (5.9595324 5.9595324 5.9595324) with tilt (-1.3535681e-14 4.9432317e-15 3.2870211e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272851 estimated absolute RMS force accuracy = 1.6473871e-05 estimated relative force accuracy = 1.144047e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0015694085 -12.129214 1099057.4 1099057.4 1099057.4 -0.0055308419 -0.01856639 -0.030056926 -12.129214 1099057.4 1099057.4 1099057.4 -0.0055308419 -0.01856639 -0.030056926 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41860 ave 41860 max 41860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41860 Ave neighs/atom = 2093 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.196637e-06 -2.1960862e-06 -2.1960862e-06) to (5.9610272 5.9595324 5.9595324) with tilt (-1.3535681e-14 4.9432317e-15 3.2870211e-15) triclinic box = (-2.196637e-06 -2.196637e-06 -2.1960862e-06) to (5.9610272 5.9610272 5.9595324) with tilt (-1.3535681e-14 4.9432317e-15 3.2870211e-15) triclinic box = (-2.196637e-06 -2.196637e-06 -2.196637e-06) to (5.9610272 5.9610272 5.9610272) with tilt (-1.3535681e-14 4.9432317e-15 3.2870211e-15) triclinic box = (-2.196637e-06 -2.196637e-06 -2.196637e-06) to (5.9610272 5.9610272 5.9610272) with tilt (-1.3539076e-14 4.9432317e-15 3.2870211e-15) triclinic box = (-2.196637e-06 -2.196637e-06 -2.196637e-06) to (5.9610272 5.9610272 5.9610272) with tilt (-1.3539076e-14 4.9444715e-15 3.2870211e-15) triclinic box = (-2.196637e-06 -2.196637e-06 -2.196637e-06) to (5.9610272 5.9610272 5.9610272) with tilt (-1.3539076e-14 4.9444715e-15 3.2878455e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272594 estimated absolute RMS force accuracy = 1.6472409e-05 estimated relative force accuracy = 1.1439455e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0015803941 -12.126968 1096933.1 1096933.1 1096933.1 0.018020033 0.022868427 0.017434548 -12.126968 1096933.1 1096933.1 1096933.1 0.018020033 0.022868427 0.017434548 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41860 ave 41860 max 41860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41860 Ave neighs/atom = 2093 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1971878e-06 -2.196637e-06 -2.196637e-06) to (5.9625219 5.9610272 5.9610272) with tilt (-1.3539076e-14 4.9444715e-15 3.2878455e-15) triclinic box = (-2.1971878e-06 -2.1971878e-06 -2.196637e-06) to (5.9625219 5.9625219 5.9610272) with tilt (-1.3539076e-14 4.9444715e-15 3.2878455e-15) triclinic box = (-2.1971878e-06 -2.1971878e-06 -2.1971878e-06) to (5.9625219 5.9625219 5.9625219) with tilt (-1.3539076e-14 4.9444715e-15 3.2878455e-15) triclinic box = (-2.1971878e-06 -2.1971878e-06 -2.1971878e-06) to (5.9625219 5.9625219 5.9625219) with tilt (-1.3542471e-14 4.9444715e-15 3.2878455e-15) triclinic box = (-2.1971878e-06 -2.1971878e-06 -2.1971878e-06) to (5.9625219 5.9625219 5.9625219) with tilt (-1.3542471e-14 4.9457114e-15 3.2878455e-15) triclinic box = (-2.1971878e-06 -2.1971878e-06 -2.1971878e-06) to (5.9625219 5.9625219 5.9625219) with tilt (-1.3542471e-14 4.9457114e-15 3.28867e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272337 estimated absolute RMS force accuracy = 1.6470949e-05 estimated relative force accuracy = 1.1438441e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0015918454 -12.124726 1094813 1094813 1094813 -0.023804217 0.021330796 -0.019510847 -12.124726 1094813 1094813 1094813 -0.023804217 0.021330796 -0.019510847 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41824 ave 41824 max 41824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41824 Ave neighs/atom = 2091.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1977386e-06 -2.1971878e-06 -2.1971878e-06) to (5.9640166 5.9625219 5.9625219) with tilt (-1.3542471e-14 4.9457114e-15 3.28867e-15) triclinic box = (-2.1977386e-06 -2.1977386e-06 -2.1971878e-06) to (5.9640166 5.9640166 5.9625219) with tilt (-1.3542471e-14 4.9457114e-15 3.28867e-15) triclinic box = (-2.1977386e-06 -2.1977386e-06 -2.1977386e-06) to (5.9640166 5.9640166 5.9640166) with tilt (-1.3542471e-14 4.9457114e-15 3.28867e-15) triclinic box = (-2.1977386e-06 -2.1977386e-06 -2.1977386e-06) to (5.9640166 5.9640166 5.9640166) with tilt (-1.3545866e-14 4.9457114e-15 3.28867e-15) triclinic box = (-2.1977386e-06 -2.1977386e-06 -2.1977386e-06) to (5.9640166 5.9640166 5.9640166) with tilt (-1.3545866e-14 4.9469512e-15 3.28867e-15) triclinic box = (-2.1977386e-06 -2.1977386e-06 -2.1977386e-06) to (5.9640166 5.9640166 5.9640166) with tilt (-1.3545866e-14 4.9469512e-15 3.2894944e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272079 estimated absolute RMS force accuracy = 1.6469489e-05 estimated relative force accuracy = 1.1437427e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.001603298 -12.122477 1092698.3 1092698.3 1092698.3 0.023626425 0.037900498 0.018012495 -12.122477 1092698.3 1092698.3 1092698.3 0.023626425 0.037900498 0.018012495 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41812 ave 41812 max 41812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41812 Ave neighs/atom = 2090.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1982894e-06 -2.1977386e-06 -2.1977386e-06) to (5.9655114 5.9640166 5.9640166) with tilt (-1.3545866e-14 4.9469512e-15 3.2894944e-15) triclinic box = (-2.1982894e-06 -2.1982894e-06 -2.1977386e-06) to (5.9655114 5.9655114 5.9640166) with tilt (-1.3545866e-14 4.9469512e-15 3.2894944e-15) triclinic box = (-2.1982894e-06 -2.1982894e-06 -2.1982894e-06) to (5.9655114 5.9655114 5.9655114) with tilt (-1.3545866e-14 4.9469512e-15 3.2894944e-15) triclinic box = (-2.1982894e-06 -2.1982894e-06 -2.1982894e-06) to (5.9655114 5.9655114 5.9655114) with tilt (-1.3549261e-14 4.9469512e-15 3.2894944e-15) triclinic box = (-2.1982894e-06 -2.1982894e-06 -2.1982894e-06) to (5.9655114 5.9655114 5.9655114) with tilt (-1.3549261e-14 4.948191e-15 3.2894944e-15) triclinic box = (-2.1982894e-06 -2.1982894e-06 -2.1982894e-06) to (5.9655114 5.9655114 5.9655114) with tilt (-1.3549261e-14 4.948191e-15 3.2903188e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271822 estimated absolute RMS force accuracy = 1.6468032e-05 estimated relative force accuracy = 1.1436415e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.001615402 -12.120239 1090586.9 1090586.9 1090586.9 -0.015360751 -0.013522724 -0.022968234 -12.120239 1090586.9 1090586.9 1090586.9 -0.015360751 -0.013522724 -0.022968234 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41812 ave 41812 max 41812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41812 Ave neighs/atom = 2090.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1988402e-06 -2.1982894e-06 -2.1982894e-06) to (5.9670061 5.9655114 5.9655114) with tilt (-1.3549261e-14 4.948191e-15 3.2903188e-15) triclinic box = (-2.1988402e-06 -2.1988402e-06 -2.1982894e-06) to (5.9670061 5.9670061 5.9655114) with tilt (-1.3549261e-14 4.948191e-15 3.2903188e-15) triclinic box = (-2.1988402e-06 -2.1988402e-06 -2.1988402e-06) to (5.9670061 5.9670061 5.9670061) with tilt (-1.3549261e-14 4.948191e-15 3.2903188e-15) triclinic box = (-2.1988402e-06 -2.1988402e-06 -2.1988402e-06) to (5.9670061 5.9670061 5.9670061) with tilt (-1.3552655e-14 4.948191e-15 3.2903188e-15) triclinic box = (-2.1988402e-06 -2.1988402e-06 -2.1988402e-06) to (5.9670061 5.9670061 5.9670061) with tilt (-1.3552655e-14 4.9494309e-15 3.2903188e-15) triclinic box = (-2.1988402e-06 -2.1988402e-06 -2.1988402e-06) to (5.9670061 5.9670061 5.9670061) with tilt (-1.3552655e-14 4.9494309e-15 3.2911433e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271565 estimated absolute RMS force accuracy = 1.6466575e-05 estimated relative force accuracy = 1.1435403e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0016268247 -12.11799 1088480.2 1088480.2 1088480.2 0.016224547 -0.006996763 0.00023341609 -12.11799 1088480.2 1088480.2 1088480.2 0.016224547 -0.006996763 0.00023341609 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41812 ave 41812 max 41812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41812 Ave neighs/atom = 2090.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.199391e-06 -2.1988402e-06 -2.1988402e-06) to (5.9685009 5.9670061 5.9670061) with tilt (-1.3552655e-14 4.9494309e-15 3.2911433e-15) triclinic box = (-2.199391e-06 -2.199391e-06 -2.1988402e-06) to (5.9685009 5.9685009 5.9670061) with tilt (-1.3552655e-14 4.9494309e-15 3.2911433e-15) triclinic box = (-2.199391e-06 -2.199391e-06 -2.199391e-06) to (5.9685009 5.9685009 5.9685009) with tilt (-1.3552655e-14 4.9494309e-15 3.2911433e-15) triclinic box = (-2.199391e-06 -2.199391e-06 -2.199391e-06) to (5.9685009 5.9685009 5.9685009) with tilt (-1.355605e-14 4.9494309e-15 3.2911433e-15) triclinic box = (-2.199391e-06 -2.199391e-06 -2.199391e-06) to (5.9685009 5.9685009 5.9685009) with tilt (-1.355605e-14 4.9506707e-15 3.2911433e-15) triclinic box = (-2.199391e-06 -2.199391e-06 -2.199391e-06) to (5.9685009 5.9685009 5.9685009) with tilt (-1.355605e-14 4.9506707e-15 3.2919677e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271308 estimated absolute RMS force accuracy = 1.646512e-05 estimated relative force accuracy = 1.1434393e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0016373399 -12.115736 1086379.1 1086379.1 1086379.1 0.037672081 0.013164573 0.021408699 -12.115736 1086379.1 1086379.1 1086379.1 0.037672081 0.013164573 0.021408699 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1999419e-06 -2.199391e-06 -2.199391e-06) to (5.9699956 5.9685009 5.9685009) with tilt (-1.355605e-14 4.9506707e-15 3.2919677e-15) triclinic box = (-2.1999419e-06 -2.1999419e-06 -2.199391e-06) to (5.9699956 5.9699956 5.9685009) with tilt (-1.355605e-14 4.9506707e-15 3.2919677e-15) triclinic box = (-2.1999419e-06 -2.1999419e-06 -2.1999419e-06) to (5.9699956 5.9699956 5.9699956) with tilt (-1.355605e-14 4.9506707e-15 3.2919677e-15) triclinic box = (-2.1999419e-06 -2.1999419e-06 -2.1999419e-06) to (5.9699956 5.9699956 5.9699956) with tilt (-1.3559445e-14 4.9506707e-15 3.2919677e-15) triclinic box = (-2.1999419e-06 -2.1999419e-06 -2.1999419e-06) to (5.9699956 5.9699956 5.9699956) with tilt (-1.3559445e-14 4.9519105e-15 3.2919677e-15) triclinic box = (-2.1999419e-06 -2.1999419e-06 -2.1999419e-06) to (5.9699956 5.9699956 5.9699956) with tilt (-1.3559445e-14 4.9519105e-15 3.2927921e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271051 estimated absolute RMS force accuracy = 1.6463666e-05 estimated relative force accuracy = 1.1433383e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0016495313 -12.113511 1084279.4 1084279.4 1084279.3 -0.0095006969 0.013638226 -0.0087663766 -12.113511 1084279.4 1084279.4 1084279.3 -0.0095006969 0.013638226 -0.0087663766 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2004927e-06 -2.1999419e-06 -2.1999419e-06) to (5.9714904 5.9699956 5.9699956) with tilt (-1.3559445e-14 4.9519105e-15 3.2927921e-15) triclinic box = (-2.2004927e-06 -2.2004927e-06 -2.1999419e-06) to (5.9714904 5.9714904 5.9699956) with tilt (-1.3559445e-14 4.9519105e-15 3.2927921e-15) triclinic box = (-2.2004927e-06 -2.2004927e-06 -2.2004927e-06) to (5.9714904 5.9714904 5.9714904) with tilt (-1.3559445e-14 4.9519105e-15 3.2927921e-15) triclinic box = (-2.2004927e-06 -2.2004927e-06 -2.2004927e-06) to (5.9714904 5.9714904 5.9714904) with tilt (-1.356284e-14 4.9519105e-15 3.2927921e-15) triclinic box = (-2.2004927e-06 -2.2004927e-06 -2.2004927e-06) to (5.9714904 5.9714904 5.9714904) with tilt (-1.356284e-14 4.9531504e-15 3.2927921e-15) triclinic box = (-2.2004927e-06 -2.2004927e-06 -2.2004927e-06) to (5.9714904 5.9714904 5.9714904) with tilt (-1.356284e-14 4.9531504e-15 3.2936166e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18270794 estimated absolute RMS force accuracy = 1.6462214e-05 estimated relative force accuracy = 1.1432375e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0016624639 -12.111248 1082185.1 1082185.2 1082185.2 0.017869031 -0.0020437567 0.0093155778 -12.111248 1082185.1 1082185.2 1082185.2 0.017869031 -0.0020437567 0.0093155778 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2010435e-06 -2.2004927e-06 -2.2004927e-06) to (5.9729851 5.9714904 5.9714904) with tilt (-1.356284e-14 4.9531504e-15 3.2936166e-15) triclinic box = (-2.2010435e-06 -2.2010435e-06 -2.2004927e-06) to (5.9729851 5.9729851 5.9714904) with tilt (-1.356284e-14 4.9531504e-15 3.2936166e-15) triclinic box = (-2.2010435e-06 -2.2010435e-06 -2.2010435e-06) to (5.9729851 5.9729851 5.9729851) with tilt (-1.356284e-14 4.9531504e-15 3.2936166e-15) triclinic box = (-2.2010435e-06 -2.2010435e-06 -2.2010435e-06) to (5.9729851 5.9729851 5.9729851) with tilt (-1.3566235e-14 4.9531504e-15 3.2936166e-15) triclinic box = (-2.2010435e-06 -2.2010435e-06 -2.2010435e-06) to (5.9729851 5.9729851 5.9729851) with tilt (-1.3566235e-14 4.9543902e-15 3.2936166e-15) triclinic box = (-2.2010435e-06 -2.2010435e-06 -2.2010435e-06) to (5.9729851 5.9729851 5.9729851) with tilt (-1.3566235e-14 4.9543902e-15 3.294441e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18270537 estimated absolute RMS force accuracy = 1.6460762e-05 estimated relative force accuracy = 1.1431367e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0016739561 -12.109013 1080094.7 1080094.7 1080094.7 0.026133104 0.015405969 -0.015420499 -12.109013 1080094.7 1080094.7 1080094.7 0.026133104 0.015405969 -0.015420499 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2015943e-06 -2.2010435e-06 -2.2010435e-06) to (5.9744798 5.9729851 5.9729851) with tilt (-1.3566235e-14 4.9543902e-15 3.294441e-15) triclinic box = (-2.2015943e-06 -2.2015943e-06 -2.2010435e-06) to (5.9744798 5.9744798 5.9729851) with tilt (-1.3566235e-14 4.9543902e-15 3.294441e-15) triclinic box = (-2.2015943e-06 -2.2015943e-06 -2.2015943e-06) to (5.9744798 5.9744798 5.9744798) with tilt (-1.3566235e-14 4.9543902e-15 3.294441e-15) triclinic box = (-2.2015943e-06 -2.2015943e-06 -2.2015943e-06) to (5.9744798 5.9744798 5.9744798) with tilt (-1.356963e-14 4.9543902e-15 3.294441e-15) triclinic box = (-2.2015943e-06 -2.2015943e-06 -2.2015943e-06) to (5.9744798 5.9744798 5.9744798) with tilt (-1.356963e-14 4.9556301e-15 3.294441e-15) triclinic box = (-2.2015943e-06 -2.2015943e-06 -2.2015943e-06) to (5.9744798 5.9744798 5.9744798) with tilt (-1.356963e-14 4.9556301e-15 3.2952654e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18270281 estimated absolute RMS force accuracy = 1.6459313e-05 estimated relative force accuracy = 1.143036e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0016850015 -12.106769 1078010 1078010 1078010 -0.051689696 -0.018065497 -0.03985808 -12.106769 1078010 1078010 1078010 -0.051689696 -0.018065497 -0.03985808 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2021451e-06 -2.2015943e-06 -2.2015943e-06) to (5.9759746 5.9744798 5.9744798) with tilt (-1.356963e-14 4.9556301e-15 3.2952654e-15) triclinic box = (-2.2021451e-06 -2.2021451e-06 -2.2015943e-06) to (5.9759746 5.9759746 5.9744798) with tilt (-1.356963e-14 4.9556301e-15 3.2952654e-15) triclinic box = (-2.2021451e-06 -2.2021451e-06 -2.2021451e-06) to (5.9759746 5.9759746 5.9759746) with tilt (-1.356963e-14 4.9556301e-15 3.2952654e-15) triclinic box = (-2.2021451e-06 -2.2021451e-06 -2.2021451e-06) to (5.9759746 5.9759746 5.9759746) with tilt (-1.3573025e-14 4.9556301e-15 3.2952654e-15) triclinic box = (-2.2021451e-06 -2.2021451e-06 -2.2021451e-06) to (5.9759746 5.9759746 5.9759746) with tilt (-1.3573025e-14 4.9568699e-15 3.2952654e-15) triclinic box = (-2.2021451e-06 -2.2021451e-06 -2.2021451e-06) to (5.9759746 5.9759746 5.9759746) with tilt (-1.3573025e-14 4.9568699e-15 3.2960899e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18270024 estimated absolute RMS force accuracy = 1.6457864e-05 estimated relative force accuracy = 1.1429354e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0016957588 -12.104515 1075929.9 1075930 1075929.9 -0.021809002 -0.011310988 -0.015928469 -12.104515 1075929.9 1075930 1075929.9 -0.021809002 -0.011310988 -0.015928469 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2026959e-06 -2.2021451e-06 -2.2021451e-06) to (5.9774693 5.9759746 5.9759746) with tilt (-1.3573025e-14 4.9568699e-15 3.2960899e-15) triclinic box = (-2.2026959e-06 -2.2026959e-06 -2.2021451e-06) to (5.9774693 5.9774693 5.9759746) with tilt (-1.3573025e-14 4.9568699e-15 3.2960899e-15) triclinic box = (-2.2026959e-06 -2.2026959e-06 -2.2026959e-06) to (5.9774693 5.9774693 5.9774693) with tilt (-1.3573025e-14 4.9568699e-15 3.2960899e-15) triclinic box = (-2.2026959e-06 -2.2026959e-06 -2.2026959e-06) to (5.9774693 5.9774693 5.9774693) with tilt (-1.357642e-14 4.9568699e-15 3.2960899e-15) triclinic box = (-2.2026959e-06 -2.2026959e-06 -2.2026959e-06) to (5.9774693 5.9774693 5.9774693) with tilt (-1.357642e-14 4.9581097e-15 3.2960899e-15) triclinic box = (-2.2026959e-06 -2.2026959e-06 -2.2026959e-06) to (5.9774693 5.9774693 5.9774693) with tilt (-1.357642e-14 4.9581097e-15 3.2969143e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269767 estimated absolute RMS force accuracy = 1.6456417e-05 estimated relative force accuracy = 1.1428349e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0017077954 -12.102269 1073853.2 1073853.2 1073853.2 0.043442105 -0.029801511 0.024853059 -12.102269 1073853.2 1073853.2 1073853.2 0.043442105 -0.029801511 0.024853059 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2032467e-06 -2.2026959e-06 -2.2026959e-06) to (5.9789641 5.9774693 5.9774693) with tilt (-1.357642e-14 4.9581097e-15 3.2969143e-15) triclinic box = (-2.2032467e-06 -2.2032467e-06 -2.2026959e-06) to (5.9789641 5.9789641 5.9774693) with tilt (-1.357642e-14 4.9581097e-15 3.2969143e-15) triclinic box = (-2.2032467e-06 -2.2032467e-06 -2.2032467e-06) to (5.9789641 5.9789641 5.9789641) with tilt (-1.357642e-14 4.9581097e-15 3.2969143e-15) triclinic box = (-2.2032467e-06 -2.2032467e-06 -2.2032467e-06) to (5.9789641 5.9789641 5.9789641) with tilt (-1.3579815e-14 4.9581097e-15 3.2969143e-15) triclinic box = (-2.2032467e-06 -2.2032467e-06 -2.2032467e-06) to (5.9789641 5.9789641 5.9789641) with tilt (-1.3579815e-14 4.9593496e-15 3.2969143e-15) triclinic box = (-2.2032467e-06 -2.2032467e-06 -2.2032467e-06) to (5.9789641 5.9789641 5.9789641) with tilt (-1.3579815e-14 4.9593496e-15 3.2977387e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269511 estimated absolute RMS force accuracy = 1.6454971e-05 estimated relative force accuracy = 1.1427345e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.001720212 -12.100027 1071784 1071784 1071784 0.0079775502 -0.012944268 0.010313301 -12.100027 1071784 1071784 1071784 0.0079775502 -0.012944268 0.010313301 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2037975e-06 -2.2032467e-06 -2.2032467e-06) to (5.9804588 5.9789641 5.9789641) with tilt (-1.3579815e-14 4.9593496e-15 3.2977387e-15) triclinic box = (-2.2037975e-06 -2.2037975e-06 -2.2032467e-06) to (5.9804588 5.9804588 5.9789641) with tilt (-1.3579815e-14 4.9593496e-15 3.2977387e-15) triclinic box = (-2.2037975e-06 -2.2037975e-06 -2.2037975e-06) to (5.9804588 5.9804588 5.9804588) with tilt (-1.3579815e-14 4.9593496e-15 3.2977387e-15) triclinic box = (-2.2037975e-06 -2.2037975e-06 -2.2037975e-06) to (5.9804588 5.9804588 5.9804588) with tilt (-1.358321e-14 4.9593496e-15 3.2977387e-15) triclinic box = (-2.2037975e-06 -2.2037975e-06 -2.2037975e-06) to (5.9804588 5.9804588 5.9804588) with tilt (-1.358321e-14 4.9605894e-15 3.2977387e-15) triclinic box = (-2.2037975e-06 -2.2037975e-06 -2.2037975e-06) to (5.9804588 5.9804588 5.9804588) with tilt (-1.358321e-14 4.9605894e-15 3.2985632e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269254 estimated absolute RMS force accuracy = 1.6453526e-05 estimated relative force accuracy = 1.1426342e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0017311112 -12.097769 1069717.6 1069717.6 1069717.6 0.021134275 0.0039137725 0.0084909675 -12.097769 1069717.6 1069717.6 1069717.6 0.021134275 0.0039137725 0.0084909675 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 2078.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2043484e-06 -2.2037975e-06 -2.2037975e-06) to (5.9819535 5.9804588 5.9804588) with tilt (-1.358321e-14 4.9605894e-15 3.2985632e-15) triclinic box = (-2.2043484e-06 -2.2043484e-06 -2.2037975e-06) to (5.9819535 5.9819535 5.9804588) with tilt (-1.358321e-14 4.9605894e-15 3.2985632e-15) triclinic box = (-2.2043484e-06 -2.2043484e-06 -2.2043483e-06) to (5.9819535 5.9819535 5.9819535) with tilt (-1.358321e-14 4.9605894e-15 3.2985632e-15) triclinic box = (-2.2043484e-06 -2.2043484e-06 -2.2043483e-06) to (5.9819535 5.9819535 5.9819535) with tilt (-1.3586605e-14 4.9605894e-15 3.2985632e-15) triclinic box = (-2.2043484e-06 -2.2043484e-06 -2.2043483e-06) to (5.9819535 5.9819535 5.9819535) with tilt (-1.3586605e-14 4.9618292e-15 3.2985632e-15) triclinic box = (-2.2043484e-06 -2.2043484e-06 -2.2043483e-06) to (5.9819535 5.9819535 5.9819535) with tilt (-1.3586605e-14 4.9618292e-15 3.2993876e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18268998 estimated absolute RMS force accuracy = 1.6452083e-05 estimated relative force accuracy = 1.1425339e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0017427488 -12.095522 1067653.6 1067653.6 1067653.6 0.0039137842 0.0029701375 -0.0026124043 -12.095522 1067653.6 1067653.6 1067653.6 0.0039137842 0.0029701375 -0.0026124043 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 2078.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2048992e-06 -2.2043484e-06 -2.2043483e-06) to (5.9834483 5.9819535 5.9819535) with tilt (-1.3586605e-14 4.9618292e-15 3.2993876e-15) triclinic box = (-2.2048992e-06 -2.2048992e-06 -2.2043483e-06) to (5.9834483 5.9834483 5.9819535) with tilt (-1.3586605e-14 4.9618292e-15 3.2993876e-15) triclinic box = (-2.2048992e-06 -2.2048992e-06 -2.2048992e-06) to (5.9834483 5.9834483 5.9834483) with tilt (-1.3586605e-14 4.9618292e-15 3.2993876e-15) triclinic box = (-2.2048992e-06 -2.2048992e-06 -2.2048992e-06) to (5.9834483 5.9834483 5.9834483) with tilt (-1.359e-14 4.9618292e-15 3.2993876e-15) triclinic box = (-2.2048992e-06 -2.2048992e-06 -2.2048992e-06) to (5.9834483 5.9834483 5.9834483) with tilt (-1.359e-14 4.9630691e-15 3.2993876e-15) triclinic box = (-2.2048992e-06 -2.2048992e-06 -2.2048992e-06) to (5.9834483 5.9834483 5.9834483) with tilt (-1.359e-14 4.9630691e-15 3.300212e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18268741 estimated absolute RMS force accuracy = 1.6450641e-05 estimated relative force accuracy = 1.1424338e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0017552452 -12.093274 1065594.1 1065594.1 1065594.1 0.0063169646 -0.0093780612 -0.010222261 -12.093274 1065594.1 1065594.1 1065594.1 0.0063169646 -0.0093780612 -0.010222261 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 2078.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.20545e-06 -2.2048992e-06 -2.2048992e-06) to (5.984943 5.9834483 5.9834483) with tilt (-1.359e-14 4.9630691e-15 3.300212e-15) triclinic box = (-2.20545e-06 -2.20545e-06 -2.2048992e-06) to (5.984943 5.984943 5.9834483) with tilt (-1.359e-14 4.9630691e-15 3.300212e-15) triclinic box = (-2.20545e-06 -2.20545e-06 -2.20545e-06) to (5.984943 5.984943 5.984943) with tilt (-1.359e-14 4.9630691e-15 3.300212e-15) triclinic box = (-2.20545e-06 -2.20545e-06 -2.20545e-06) to (5.984943 5.984943 5.984943) with tilt (-1.3593395e-14 4.9630691e-15 3.300212e-15) triclinic box = (-2.20545e-06 -2.20545e-06 -2.20545e-06) to (5.984943 5.984943 5.984943) with tilt (-1.3593395e-14 4.9643089e-15 3.300212e-15) triclinic box = (-2.20545e-06 -2.20545e-06 -2.20545e-06) to (5.984943 5.984943 5.984943) with tilt (-1.3593395e-14 4.9643089e-15 3.3010365e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18268485 estimated absolute RMS force accuracy = 1.6449201e-05 estimated relative force accuracy = 1.1423338e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0017654334 -12.091024 1063539.9 1063539.9 1063539.9 -0.012171127 0.0082143424 0.018093439 -12.091024 1063539.9 1063539.9 1063539.9 -0.012171127 0.0082143424 0.018093439 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 2078.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2060008e-06 -2.20545e-06 -2.20545e-06) to (5.9864378 5.984943 5.984943) with tilt (-1.3593395e-14 4.9643089e-15 3.3010365e-15) triclinic box = (-2.2060008e-06 -2.2060008e-06 -2.20545e-06) to (5.9864378 5.9864378 5.984943) with tilt (-1.3593395e-14 4.9643089e-15 3.3010365e-15) triclinic box = (-2.2060008e-06 -2.2060008e-06 -2.2060008e-06) to (5.9864378 5.9864378 5.9864378) with tilt (-1.3593395e-14 4.9643089e-15 3.3010365e-15) triclinic box = (-2.2060008e-06 -2.2060008e-06 -2.2060008e-06) to (5.9864378 5.9864378 5.9864378) with tilt (-1.359679e-14 4.9643089e-15 3.3010365e-15) triclinic box = (-2.2060008e-06 -2.2060008e-06 -2.2060008e-06) to (5.9864378 5.9864378 5.9864378) with tilt (-1.359679e-14 4.9655488e-15 3.3010365e-15) triclinic box = (-2.2060008e-06 -2.2060008e-06 -2.2060008e-06) to (5.9864378 5.9864378 5.9864378) with tilt (-1.359679e-14 4.9655488e-15 3.3018609e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18268229 estimated absolute RMS force accuracy = 1.6447761e-05 estimated relative force accuracy = 1.1422338e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0017764516 -12.088774 1061491.2 1061491.2 1061491.2 0.01513525 0.0071931076 0.011163213 -12.088774 1061491.2 1061491.2 1061491.2 0.01513525 0.0071931076 0.011163213 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41476 ave 41476 max 41476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41476 Ave neighs/atom = 2073.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2065516e-06 -2.2060008e-06 -2.2060008e-06) to (5.9879325 5.9864378 5.9864378) with tilt (-1.359679e-14 4.9655488e-15 3.3018609e-15) triclinic box = (-2.2065516e-06 -2.2065516e-06 -2.2060008e-06) to (5.9879325 5.9879325 5.9864378) with tilt (-1.359679e-14 4.9655488e-15 3.3018609e-15) triclinic box = (-2.2065516e-06 -2.2065516e-06 -2.2065516e-06) to (5.9879325 5.9879325 5.9879325) with tilt (-1.359679e-14 4.9655488e-15 3.3018609e-15) triclinic box = (-2.2065516e-06 -2.2065516e-06 -2.2065516e-06) to (5.9879325 5.9879325 5.9879325) with tilt (-1.3600185e-14 4.9655488e-15 3.3018609e-15) triclinic box = (-2.2065516e-06 -2.2065516e-06 -2.2065516e-06) to (5.9879325 5.9879325 5.9879325) with tilt (-1.3600185e-14 4.9667886e-15 3.3018609e-15) triclinic box = (-2.2065516e-06 -2.2065516e-06 -2.2065516e-06) to (5.9879325 5.9879325 5.9879325) with tilt (-1.3600185e-14 4.9667886e-15 3.3026853e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18267972 estimated absolute RMS force accuracy = 1.6446323e-05 estimated relative force accuracy = 1.1421339e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0017888934 -12.086521 1059445 1059445.1 1059445 0.0046644626 0.01971824 0.01448469 -12.086521 1059445 1059445.1 1059445 0.0046644626 0.01971824 0.01448469 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41284 ave 41284 max 41284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41284 Ave neighs/atom = 2064.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2071024e-06 -2.2065516e-06 -2.2065516e-06) to (5.9894272 5.9879325 5.9879325) with tilt (-1.3600185e-14 4.9667886e-15 3.3026853e-15) triclinic box = (-2.2071024e-06 -2.2071024e-06 -2.2065516e-06) to (5.9894272 5.9894272 5.9879325) with tilt (-1.3600185e-14 4.9667886e-15 3.3026853e-15) triclinic box = (-2.2071024e-06 -2.2071024e-06 -2.2071024e-06) to (5.9894272 5.9894272 5.9894272) with tilt (-1.3600185e-14 4.9667886e-15 3.3026853e-15) triclinic box = (-2.2071024e-06 -2.2071024e-06 -2.2071024e-06) to (5.9894272 5.9894272 5.9894272) with tilt (-1.360358e-14 4.9667886e-15 3.3026853e-15) triclinic box = (-2.2071024e-06 -2.2071024e-06 -2.2071024e-06) to (5.9894272 5.9894272 5.9894272) with tilt (-1.360358e-14 4.9680284e-15 3.3026853e-15) triclinic box = (-2.2071024e-06 -2.2071024e-06 -2.2071024e-06) to (5.9894272 5.9894272 5.9894272) with tilt (-1.360358e-14 4.9680284e-15 3.3035098e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18267716 estimated absolute RMS force accuracy = 1.6444887e-05 estimated relative force accuracy = 1.1420342e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.001800098 -12.084282 1057401.9 1057401.9 1057401.9 0.029872522 0.029890818 0.025228234 -12.084282 1057401.9 1057401.9 1057401.9 0.029872522 0.029890818 0.025228234 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41284 ave 41284 max 41284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41284 Ave neighs/atom = 2064.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2076532e-06 -2.2071024e-06 -2.2071024e-06) to (5.990922 5.9894272 5.9894272) with tilt (-1.360358e-14 4.9680284e-15 3.3035098e-15) triclinic box = (-2.2076532e-06 -2.2076532e-06 -2.2071024e-06) to (5.990922 5.990922 5.9894272) with tilt (-1.360358e-14 4.9680284e-15 3.3035098e-15) triclinic box = (-2.2076532e-06 -2.2076532e-06 -2.2076532e-06) to (5.990922 5.990922 5.990922) with tilt (-1.360358e-14 4.9680284e-15 3.3035098e-15) triclinic box = (-2.2076532e-06 -2.2076532e-06 -2.2076532e-06) to (5.990922 5.990922 5.990922) with tilt (-1.3606975e-14 4.9680284e-15 3.3035098e-15) triclinic box = (-2.2076532e-06 -2.2076532e-06 -2.2076532e-06) to (5.990922 5.990922 5.990922) with tilt (-1.3606975e-14 4.9692683e-15 3.3035098e-15) triclinic box = (-2.2076532e-06 -2.2076532e-06 -2.2076532e-06) to (5.990922 5.990922 5.990922) with tilt (-1.3606975e-14 4.9692683e-15 3.3043342e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1826746 estimated absolute RMS force accuracy = 1.6443451e-05 estimated relative force accuracy = 1.1419345e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018103716 -12.082025 1055364.2 1055364.2 1055364.2 -0.0042204865 0.03727697 0.018394758 -12.082025 1055364.2 1055364.2 1055364.2 -0.0042204865 0.03727697 0.018394758 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41284 ave 41284 max 41284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41284 Ave neighs/atom = 2064.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.208204e-06 -2.2076532e-06 -2.2076532e-06) to (5.9924167 5.990922 5.990922) with tilt (-1.3606975e-14 4.9692683e-15 3.3043342e-15) triclinic box = (-2.208204e-06 -2.208204e-06 -2.2076532e-06) to (5.9924167 5.9924167 5.990922) with tilt (-1.3606975e-14 4.9692683e-15 3.3043342e-15) triclinic box = (-2.208204e-06 -2.208204e-06 -2.208204e-06) to (5.9924167 5.9924167 5.9924167) with tilt (-1.3606975e-14 4.9692683e-15 3.3043342e-15) triclinic box = (-2.208204e-06 -2.208204e-06 -2.208204e-06) to (5.9924167 5.9924167 5.9924167) with tilt (-1.361037e-14 4.9692683e-15 3.3043342e-15) triclinic box = (-2.208204e-06 -2.208204e-06 -2.208204e-06) to (5.9924167 5.9924167 5.9924167) with tilt (-1.361037e-14 4.9705081e-15 3.3043342e-15) triclinic box = (-2.208204e-06 -2.208204e-06 -2.208204e-06) to (5.9924167 5.9924167 5.9924167) with tilt (-1.361037e-14 4.9705081e-15 3.3051586e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18267204 estimated absolute RMS force accuracy = 1.6442017e-05 estimated relative force accuracy = 1.1418349e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018202637 -12.079774 1053334 1053334.1 1053334.1 0.0052996913 0.0062508393 0.01646752 -12.079774 1053334 1053334.1 1053334.1 0.0052996913 0.0062508393 0.01646752 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41188 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 2059.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2087548e-06 -2.208204e-06 -2.208204e-06) to (5.9939115 5.9924167 5.9924167) with tilt (-1.361037e-14 4.9705081e-15 3.3051586e-15) triclinic box = (-2.2087548e-06 -2.2087548e-06 -2.208204e-06) to (5.9939115 5.9939115 5.9924167) with tilt (-1.361037e-14 4.9705081e-15 3.3051586e-15) triclinic box = (-2.2087548e-06 -2.2087548e-06 -2.2087548e-06) to (5.9939115 5.9939115 5.9939115) with tilt (-1.361037e-14 4.9705081e-15 3.3051586e-15) triclinic box = (-2.2087548e-06 -2.2087548e-06 -2.2087548e-06) to (5.9939115 5.9939115 5.9939115) with tilt (-1.3613765e-14 4.9705081e-15 3.3051586e-15) triclinic box = (-2.2087548e-06 -2.2087548e-06 -2.2087548e-06) to (5.9939115 5.9939115 5.9939115) with tilt (-1.3613765e-14 4.9717479e-15 3.3051586e-15) triclinic box = (-2.2087548e-06 -2.2087548e-06 -2.2087548e-06) to (5.9939115 5.9939115 5.9939115) with tilt (-1.3613765e-14 4.9717479e-15 3.3059831e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18266948 estimated absolute RMS force accuracy = 1.6440584e-05 estimated relative force accuracy = 1.1417354e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018331331 -12.077522 1051304.2 1051304.1 1051304.2 0.0043205965 0.033505694 0.03114344 -12.077522 1051304.2 1051304.1 1051304.2 0.0043205965 0.033505694 0.03114344 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41188 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 2059.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2093057e-06 -2.2087548e-06 -2.2087548e-06) to (5.9954062 5.9939115 5.9939115) with tilt (-1.3613765e-14 4.9717479e-15 3.3059831e-15) triclinic box = (-2.2093057e-06 -2.2093057e-06 -2.2087548e-06) to (5.9954062 5.9954062 5.9939115) with tilt (-1.3613765e-14 4.9717479e-15 3.3059831e-15) triclinic box = (-2.2093057e-06 -2.2093057e-06 -2.2093057e-06) to (5.9954062 5.9954062 5.9954062) with tilt (-1.3613765e-14 4.9717479e-15 3.3059831e-15) triclinic box = (-2.2093057e-06 -2.2093057e-06 -2.2093057e-06) to (5.9954062 5.9954062 5.9954062) with tilt (-1.361716e-14 4.9717479e-15 3.3059831e-15) triclinic box = (-2.2093057e-06 -2.2093057e-06 -2.2093057e-06) to (5.9954062 5.9954062 5.9954062) with tilt (-1.361716e-14 4.9729878e-15 3.3059831e-15) triclinic box = (-2.2093057e-06 -2.2093057e-06 -2.2093057e-06) to (5.9954062 5.9954062 5.9954062) with tilt (-1.361716e-14 4.9729878e-15 3.3068075e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18266692 estimated absolute RMS force accuracy = 1.6439153e-05 estimated relative force accuracy = 1.141636e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018427412 -12.075274 1049277.1 1049277.1 1049277.1 0.011385357 -0.013332729 0.003041651 -12.075274 1049277.1 1049277.1 1049277.1 0.011385357 -0.013332729 0.003041651 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41188 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 2059.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2098565e-06 -2.2093057e-06 -2.2093057e-06) to (5.9969009 5.9954062 5.9954062) with tilt (-1.361716e-14 4.9729878e-15 3.3068075e-15) triclinic box = (-2.2098565e-06 -2.2098565e-06 -2.2093057e-06) to (5.9969009 5.9969009 5.9954062) with tilt (-1.361716e-14 4.9729878e-15 3.3068075e-15) triclinic box = (-2.2098565e-06 -2.2098565e-06 -2.2098565e-06) to (5.9969009 5.9969009 5.9969009) with tilt (-1.361716e-14 4.9729878e-15 3.3068075e-15) triclinic box = (-2.2098565e-06 -2.2098565e-06 -2.2098565e-06) to (5.9969009 5.9969009 5.9969009) with tilt (-1.3620555e-14 4.9729878e-15 3.3068075e-15) triclinic box = (-2.2098565e-06 -2.2098565e-06 -2.2098565e-06) to (5.9969009 5.9969009 5.9969009) with tilt (-1.3620555e-14 4.9742276e-15 3.3068075e-15) triclinic box = (-2.2098565e-06 -2.2098565e-06 -2.2098565e-06) to (5.9969009 5.9969009 5.9969009) with tilt (-1.3620555e-14 4.9742276e-15 3.3076319e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18266436 estimated absolute RMS force accuracy = 1.6437723e-05 estimated relative force accuracy = 1.1415367e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018527545 -12.073022 1047256.2 1047256.2 1047256.3 -0.010260365 0.013217142 0.012565494 -12.073022 1047256.2 1047256.2 1047256.3 -0.010260365 0.013217142 0.012565494 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41188 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 2059.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2104073e-06 -2.2098565e-06 -2.2098565e-06) to (5.9983957 5.9969009 5.9969009) with tilt (-1.3620555e-14 4.9742276e-15 3.3076319e-15) triclinic box = (-2.2104073e-06 -2.2104073e-06 -2.2098565e-06) to (5.9983957 5.9983957 5.9969009) with tilt (-1.3620555e-14 4.9742276e-15 3.3076319e-15) triclinic box = (-2.2104073e-06 -2.2104073e-06 -2.2104073e-06) to (5.9983957 5.9983957 5.9983957) with tilt (-1.3620555e-14 4.9742276e-15 3.3076319e-15) triclinic box = (-2.2104073e-06 -2.2104073e-06 -2.2104073e-06) to (5.9983957 5.9983957 5.9983957) with tilt (-1.362395e-14 4.9742276e-15 3.3076319e-15) triclinic box = (-2.2104073e-06 -2.2104073e-06 -2.2104073e-06) to (5.9983957 5.9983957 5.9983957) with tilt (-1.362395e-14 4.9754675e-15 3.3076319e-15) triclinic box = (-2.2104073e-06 -2.2104073e-06 -2.2104073e-06) to (5.9983957 5.9983957 5.9983957) with tilt (-1.362395e-14 4.9754675e-15 3.3084564e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1826618 estimated absolute RMS force accuracy = 1.6436294e-05 estimated relative force accuracy = 1.1414374e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018657853 -12.070772 1045239.1 1045239.1 1045239.1 0.025368257 0.0086040501 0.052999277 -12.070772 1045239.1 1045239.1 1045239.1 0.025368257 0.0086040501 0.052999277 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41092 ave 41092 max 41092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41092 Ave neighs/atom = 2054.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2109581e-06 -2.2104073e-06 -2.2104073e-06) to (5.9998904 5.9983957 5.9983957) with tilt (-1.362395e-14 4.9754675e-15 3.3084564e-15) triclinic box = (-2.2109581e-06 -2.2109581e-06 -2.2104073e-06) to (5.9998904 5.9998904 5.9983957) with tilt (-1.362395e-14 4.9754675e-15 3.3084564e-15) triclinic box = (-2.2109581e-06 -2.2109581e-06 -2.2109581e-06) to (5.9998904 5.9998904 5.9998904) with tilt (-1.362395e-14 4.9754675e-15 3.3084564e-15) triclinic box = (-2.2109581e-06 -2.2109581e-06 -2.2109581e-06) to (5.9998904 5.9998904 5.9998904) with tilt (-1.3627344e-14 4.9754675e-15 3.3084564e-15) triclinic box = (-2.2109581e-06 -2.2109581e-06 -2.2109581e-06) to (5.9998904 5.9998904 5.9998904) with tilt (-1.3627344e-14 4.9767073e-15 3.3084564e-15) triclinic box = (-2.2109581e-06 -2.2109581e-06 -2.2109581e-06) to (5.9998904 5.9998904 5.9998904) with tilt (-1.3627344e-14 4.9767073e-15 3.3092808e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18265925 estimated absolute RMS force accuracy = 1.6434866e-05 estimated relative force accuracy = 1.1413383e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018766703 -12.06852 1043225.5 1043225.5 1043225.5 -0.0012490178 -0.021639694 -0.0031603796 -12.06852 1043225.5 1043225.5 1043225.5 -0.0012490178 -0.021639694 -0.0031603796 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41044 ave 41044 max 41044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41044 Ave neighs/atom = 2052.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2115089e-06 -2.2109581e-06 -2.2109581e-06) to (6.0013852 5.9998904 5.9998904) with tilt (-1.3627344e-14 4.9767073e-15 3.3092808e-15) triclinic box = (-2.2115089e-06 -2.2115089e-06 -2.2109581e-06) to (6.0013852 6.0013852 5.9998904) with tilt (-1.3627344e-14 4.9767073e-15 3.3092808e-15) triclinic box = (-2.2115089e-06 -2.2115089e-06 -2.2115089e-06) to (6.0013852 6.0013852 6.0013852) with tilt (-1.3627344e-14 4.9767073e-15 3.3092808e-15) triclinic box = (-2.2115089e-06 -2.2115089e-06 -2.2115089e-06) to (6.0013852 6.0013852 6.0013852) with tilt (-1.3630739e-14 4.9767073e-15 3.3092808e-15) triclinic box = (-2.2115089e-06 -2.2115089e-06 -2.2115089e-06) to (6.0013852 6.0013852 6.0013852) with tilt (-1.3630739e-14 4.9779471e-15 3.3092808e-15) triclinic box = (-2.2115089e-06 -2.2115089e-06 -2.2115089e-06) to (6.0013852 6.0013852 6.0013852) with tilt (-1.3630739e-14 4.9779471e-15 3.3101053e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18265669 estimated absolute RMS force accuracy = 1.643344e-05 estimated relative force accuracy = 1.1412393e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018879444 -12.066271 1041217.2 1041217.2 1041217.2 0.0066453141 0.017215647 0.041763209 -12.066271 1041217.2 1041217.2 1041217.2 0.0066453141 0.017215647 0.041763209 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2120597e-06 -2.2115089e-06 -2.2115089e-06) to (6.0028799 6.0013852 6.0013852) with tilt (-1.3630739e-14 4.9779471e-15 3.3101053e-15) triclinic box = (-2.2120597e-06 -2.2120597e-06 -2.2115089e-06) to (6.0028799 6.0028799 6.0013852) with tilt (-1.3630739e-14 4.9779471e-15 3.3101053e-15) triclinic box = (-2.2120597e-06 -2.2120597e-06 -2.2120597e-06) to (6.0028799 6.0028799 6.0028799) with tilt (-1.3630739e-14 4.9779471e-15 3.3101053e-15) triclinic box = (-2.2120597e-06 -2.2120597e-06 -2.2120597e-06) to (6.0028799 6.0028799 6.0028799) with tilt (-1.3634134e-14 4.9779471e-15 3.3101053e-15) triclinic box = (-2.2120597e-06 -2.2120597e-06 -2.2120597e-06) to (6.0028799 6.0028799 6.0028799) with tilt (-1.3634134e-14 4.979187e-15 3.3101053e-15) triclinic box = (-2.2120597e-06 -2.2120597e-06 -2.2120597e-06) to (6.0028799 6.0028799 6.0028799) with tilt (-1.3634134e-14 4.979187e-15 3.3109297e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18265413 estimated absolute RMS force accuracy = 1.6432015e-05 estimated relative force accuracy = 1.1411403e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0018993287 -12.064022 1039212.1 1039212 1039212.1 0.0090796926 0.00024860754 -0.00051924138 -12.064022 1039212.1 1039212 1039212.1 0.0090796926 0.00024860754 -0.00051924138 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2126105e-06 -2.2120597e-06 -2.2120597e-06) to (6.0043747 6.0028799 6.0028799) with tilt (-1.3634134e-14 4.979187e-15 3.3109297e-15) triclinic box = (-2.2126105e-06 -2.2126105e-06 -2.2120597e-06) to (6.0043747 6.0043747 6.0028799) with tilt (-1.3634134e-14 4.979187e-15 3.3109297e-15) triclinic box = (-2.2126105e-06 -2.2126105e-06 -2.2126105e-06) to (6.0043747 6.0043747 6.0043747) with tilt (-1.3634134e-14 4.979187e-15 3.3109297e-15) triclinic box = (-2.2126105e-06 -2.2126105e-06 -2.2126105e-06) to (6.0043747 6.0043747 6.0043747) with tilt (-1.3637529e-14 4.979187e-15 3.3109297e-15) triclinic box = (-2.2126105e-06 -2.2126105e-06 -2.2126105e-06) to (6.0043747 6.0043747 6.0043747) with tilt (-1.3637529e-14 4.9804268e-15 3.3109297e-15) triclinic box = (-2.2126105e-06 -2.2126105e-06 -2.2126105e-06) to (6.0043747 6.0043747 6.0043747) with tilt (-1.3637529e-14 4.9804268e-15 3.3117541e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18265158 estimated absolute RMS force accuracy = 1.6430591e-05 estimated relative force accuracy = 1.1410414e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0019107186 -12.061763 1037211.5 1037211.5 1037211.5 -0.036137113 -0.023000143 -0.013614799 -12.061763 1037211.5 1037211.5 1037211.5 -0.036137113 -0.023000143 -0.013614799 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2131613e-06 -2.2126105e-06 -2.2126105e-06) to (6.0058694 6.0043747 6.0043747) with tilt (-1.3637529e-14 4.9804268e-15 3.3117541e-15) triclinic box = (-2.2131613e-06 -2.2131613e-06 -2.2126105e-06) to (6.0058694 6.0058694 6.0043747) with tilt (-1.3637529e-14 4.9804268e-15 3.3117541e-15) triclinic box = (-2.2131613e-06 -2.2131613e-06 -2.2131613e-06) to (6.0058694 6.0058694 6.0058694) with tilt (-1.3637529e-14 4.9804268e-15 3.3117541e-15) triclinic box = (-2.2131613e-06 -2.2131613e-06 -2.2131613e-06) to (6.0058694 6.0058694 6.0058694) with tilt (-1.3640924e-14 4.9804268e-15 3.3117541e-15) triclinic box = (-2.2131613e-06 -2.2131613e-06 -2.2131613e-06) to (6.0058694 6.0058694 6.0058694) with tilt (-1.3640924e-14 4.9816666e-15 3.3117541e-15) triclinic box = (-2.2131613e-06 -2.2131613e-06 -2.2131613e-06) to (6.0058694 6.0058694 6.0058694) with tilt (-1.3640924e-14 4.9816666e-15 3.3125786e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264902 estimated absolute RMS force accuracy = 1.6429169e-05 estimated relative force accuracy = 1.1409426e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0019228085 -12.05952 1035214.4 1035214.5 1035214.5 -0.0048327687 -0.0065242512 -0.0039260668 -12.05952 1035214.4 1035214.5 1035214.5 -0.0048327687 -0.0065242512 -0.0039260668 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.2137122e-06 -2.2131613e-06 -2.2131613e-06) to (6.0073641 6.0058694 6.0058694) with tilt (-1.3640924e-14 4.9816666e-15 3.3125786e-15) triclinic box = (-2.2137122e-06 -2.2137121e-06 -2.2131613e-06) to (6.0073641 6.0073641 6.0058694) with tilt (-1.3640924e-14 4.9816666e-15 3.3125786e-15) triclinic box = (-2.2137122e-06 -2.2137121e-06 -2.2137121e-06) to (6.0073641 6.0073641 6.0073641) with tilt (-1.3640924e-14 4.9816666e-15 3.3125786e-15) triclinic box = (-2.2137122e-06 -2.2137121e-06 -2.2137121e-06) to (6.0073641 6.0073641 6.0073641) with tilt (-1.3644319e-14 4.9816666e-15 3.3125786e-15) triclinic box = (-2.2137122e-06 -2.2137121e-06 -2.2137121e-06) to (6.0073641 6.0073641 6.0073641) with tilt (-1.3644319e-14 4.9829065e-15 3.3125786e-15) triclinic box = (-2.2137122e-06 -2.2137121e-06 -2.2137121e-06) to (6.0073641 6.0073641 6.0073641) with tilt (-1.3644319e-14 4.9829065e-15 3.313403e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264647 estimated absolute RMS force accuracy = 1.6427748e-05 estimated relative force accuracy = 1.140844e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0019323307 -12.057264 1033222.2 1033222.1 1033222.1 -0.046634565 0.0023437731 -0.039907891 -12.057264 1033222.2 1033222.1 1033222.1 -0.046634565 0.0023437731 -0.039907891 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.214263e-06 -2.2137121e-06 -2.2137121e-06) to (6.0088589 6.0073641 6.0073641) with tilt (-1.3644319e-14 4.9829065e-15 3.313403e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.2137121e-06) to (6.0088589 6.0088589 6.0073641) with tilt (-1.3644319e-14 4.9829065e-15 3.313403e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3644319e-14 4.9829065e-15 3.313403e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9829065e-15 3.313403e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9841463e-15 3.313403e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9841463e-15 3.3142274e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264391 estimated absolute RMS force accuracy = 1.6426328e-05 estimated relative force accuracy = 1.1407454e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 755 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0.0019432803 -12.055005 1031234 1031233.9 1031233.9 -0.015914706 -0.010682356 -0.0050162905 -12.055005 1031234 1031233.9 1031233.9 -0.015914706 -0.010682356 -0.0050162905 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 1031233.9461364948656 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9841463e-15 3.3142274e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9841463e-15 3.3142274e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9841463e-15 3.3142274e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9841463e-15 3.3142274e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9841463e-15 3.3142274e-15) triclinic box = (-2.214263e-06 -2.214263e-06 -2.214263e-06) to (6.0088589 6.0088589 6.0088589) with tilt (-1.3647714e-14 4.9841463e-15 3.3142274e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264391 estimated absolute RMS force accuracy = 1.6426328e-05 estimated relative force accuracy = 1.1407454e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 755 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 755 0 -12.055005 1031234 1031233.9 1031233.9 -0.015914785 -0.010682436 -0.005016212 -12.055005 1031234 1031233.9 1031233.9 -0.015914785 -0.010682436 -0.005016212 757 0 -12.055006 1031233.4 1031233.4 1031233.5 0.0046780642 -0.020812138 0.0027935226 -12.055006 1031233.4 1031233.4 1031233.5 0.0046780642 -0.020812138 0.0027935226 Loop time of 0.0450017 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.0550051782505 -12.0550056754499 -12.0550056754499 Force two-norm initial, final = 241.87108 241.87098 Force max component initial, final = 139.64433 139.64428 Final line search alpha, max atom move = 2.7317247e-12 3.8146973e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039466 | 0.039466 | 0.039466 | 0.0 | 87.70 Bond | 9.298e-06 | 9.298e-06 | 9.298e-06 | 0.0 | 0.02 Kspace | 0.0001507 | 0.0001507 | 0.0001507 | 0.0 | 0.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022813 | 0.0022813 | 0.0022813 | 0.0 | 5.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.816e-06 | 5.816e-06 | 5.816e-06 | 0.0 | 0.01 Other | | 0.003088 | | | 6.86 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264391 estimated absolute RMS force accuracy = 1.6426328e-05 estimated relative force accuracy = 1.1407453e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 757 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 757 0.0019429973 -12.055006 1031233.4 1031233.4 1031233.4 0.0046704299 -0.020813217 0.0027871404 -12.055006 1031233.4 1031233.4 1031233.4 0.0046704299 -0.020813217 0.0027871404 784 0.0017206611 -12.055007 1031233.9 1031233.8 1031233.8 0.018601184 0.0010950608 0.032729823 -12.055007 1031233.9 1031233.8 1031233.8 0.018601184 0.0010950608 0.032729823 Loop time of 0.0373304 on 1 procs for 27 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.0550056754461 -12.0550057905139 -12.0550068374549 Force two-norm initial, final = 0.011189232 0.0099235462 Force max component initial, final = 0.0019429973 0.0017206611 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03493 | 0.03493 | 0.03493 | 0.0 | 93.57 Bond | 6.579e-06 | 6.579e-06 | 6.579e-06 | 0.0 | 0.02 Kspace | 0.00013745 | 0.00013745 | 0.00013745 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020615 | 0.0020615 | 0.0020615 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000195 | | | 0.52 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 42 =========================== Changing box ... triclinic box = (-2.3491589e-06 -2.3609637e-06 -2.3609637e-06) to (5.9788147 6.008859 6.008859) with tilt (-1.8177858e-14 1.9445089e-15 1.8851584e-15) triclinic box = (-2.3491589e-06 -2.3491588e-06 -2.3609637e-06) to (5.9788147 5.9788147 6.008859) with tilt (-1.8177858e-14 1.9445089e-15 1.8851584e-15) triclinic box = (-2.3491589e-06 -2.3491588e-06 -2.3491588e-06) to (5.9788147 5.9788147 5.9788147) with tilt (-1.8177858e-14 1.9445089e-15 1.8851584e-15) triclinic box = (-2.3491589e-06 -2.3491588e-06 -2.3491588e-06) to (5.9788147 5.9788147 5.9788147) with tilt (-1.8086968e-14 1.9445089e-15 1.8851584e-15) triclinic box = (-2.3491589e-06 -2.3491588e-06 -2.3491588e-06) to (5.9788147 5.9788147 5.9788147) with tilt (-1.8086968e-14 1.9347863e-15 1.8851584e-15) triclinic box = (-2.3491589e-06 -2.3491588e-06 -2.3491588e-06) to (5.9788147 5.9788147 5.9788147) with tilt (-1.8086968e-14 1.9347863e-15 1.8757327e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269536 estimated absolute RMS force accuracy = 1.6455115e-05 estimated relative force accuracy = 1.1427445e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015018347 -12.10025 1071991.2 1071991.2 1071991.2 0.0019675988 0.0058407964 -0.025760762 -12.10025 1071991.2 1071991.2 1071991.2 0.0019675988 0.0058407964 -0.025760762 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41716 ave 41716 max 41716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41716 Ave neighs/atom = 2085.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3497491e-06 -2.3491588e-06 -2.3491588e-06) to (5.9803169 5.9788147 5.9788147) with tilt (-1.8086968e-14 1.9347863e-15 1.8757327e-15) triclinic box = (-2.3497491e-06 -2.3497491e-06 -2.3491588e-06) to (5.9803169 5.9803169 5.9788147) with tilt (-1.8086968e-14 1.9347863e-15 1.8757327e-15) triclinic box = (-2.3497491e-06 -2.3497491e-06 -2.3497491e-06) to (5.9803169 5.9803169 5.9803169) with tilt (-1.8086968e-14 1.9347863e-15 1.8757327e-15) triclinic box = (-2.3497491e-06 -2.3497491e-06 -2.3497491e-06) to (5.9803169 5.9803169 5.9803169) with tilt (-1.8091513e-14 1.9347863e-15 1.8757327e-15) triclinic box = (-2.3497491e-06 -2.3497491e-06 -2.3497491e-06) to (5.9803169 5.9803169 5.9803169) with tilt (-1.8091513e-14 1.9352724e-15 1.8757327e-15) triclinic box = (-2.3497491e-06 -2.3497491e-06 -2.3497491e-06) to (5.9803169 5.9803169 5.9803169) with tilt (-1.8091513e-14 1.9352724e-15 1.8762039e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269278 estimated absolute RMS force accuracy = 1.6453663e-05 estimated relative force accuracy = 1.1426437e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015127917 -12.097982 1069913.9 1069913.9 1069914 -0.001086343 0.00026318786 -0.042073944 -12.097982 1069913.9 1069913.9 1069914 -0.001086343 0.00026318786 -0.042073944 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 487.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 2078.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3503393e-06 -2.3497491e-06 -2.3497491e-06) to (5.9818192 5.9803169 5.9803169) with tilt (-1.8091513e-14 1.9352724e-15 1.8762039e-15) triclinic box = (-2.3503393e-06 -2.3503393e-06 -2.3497491e-06) to (5.9818192 5.9818192 5.9803169) with tilt (-1.8091513e-14 1.9352724e-15 1.8762039e-15) triclinic box = (-2.3503393e-06 -2.3503393e-06 -2.3503393e-06) to (5.9818192 5.9818192 5.9818192) with tilt (-1.8091513e-14 1.9352724e-15 1.8762039e-15) triclinic box = (-2.3503393e-06 -2.3503393e-06 -2.3503393e-06) to (5.9818192 5.9818192 5.9818192) with tilt (-1.8096057e-14 1.9352724e-15 1.8762039e-15) triclinic box = (-2.3503393e-06 -2.3503393e-06 -2.3503393e-06) to (5.9818192 5.9818192 5.9818192) with tilt (-1.8096057e-14 1.9357586e-15 1.8762039e-15) triclinic box = (-2.3503393e-06 -2.3503393e-06 -2.3503393e-06) to (5.9818192 5.9818192 5.9818192) with tilt (-1.8096057e-14 1.9357586e-15 1.8766752e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18269021 estimated absolute RMS force accuracy = 1.6452213e-05 estimated relative force accuracy = 1.1425429e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015238144 -12.095725 1067839.2 1067839.2 1067839.2 -0.005735971 -0.017910527 -0.035588262 -12.095725 1067839.2 1067839.2 1067839.2 -0.005735971 -0.017910527 -0.035588262 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 2078.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3509296e-06 -2.3503393e-06 -2.3503393e-06) to (5.9833214 5.9818192 5.9818192) with tilt (-1.8096057e-14 1.9357586e-15 1.8766752e-15) triclinic box = (-2.3509296e-06 -2.3509296e-06 -2.3503393e-06) to (5.9833214 5.9833214 5.9818192) with tilt (-1.8096057e-14 1.9357586e-15 1.8766752e-15) triclinic box = (-2.3509296e-06 -2.3509296e-06 -2.3509296e-06) to (5.9833214 5.9833214 5.9833214) with tilt (-1.8096057e-14 1.9357586e-15 1.8766752e-15) triclinic box = (-2.3509296e-06 -2.3509296e-06 -2.3509296e-06) to (5.9833214 5.9833214 5.9833214) with tilt (-1.8100602e-14 1.9357586e-15 1.8766752e-15) triclinic box = (-2.3509296e-06 -2.3509296e-06 -2.3509296e-06) to (5.9833214 5.9833214 5.9833214) with tilt (-1.8100602e-14 1.9362447e-15 1.8766752e-15) triclinic box = (-2.3509296e-06 -2.3509296e-06 -2.3509296e-06) to (5.9833214 5.9833214 5.9833214) with tilt (-1.8100602e-14 1.9362447e-15 1.8771465e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18268763 estimated absolute RMS force accuracy = 1.6450763e-05 estimated relative force accuracy = 1.1424423e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015362765 -12.093467 1065768.8 1065768.8 1065768.7 -0.010440636 -0.0040528901 -0.012134567 -12.093467 1065768.8 1065768.8 1065768.7 -0.010440636 -0.0040528901 -0.012134567 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 2078.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3515198e-06 -2.3509296e-06 -2.3509296e-06) to (5.9848236 5.9833214 5.9833214) with tilt (-1.8100602e-14 1.9362447e-15 1.8771465e-15) triclinic box = (-2.3515198e-06 -2.3515198e-06 -2.3509296e-06) to (5.9848236 5.9848236 5.9833214) with tilt (-1.8100602e-14 1.9362447e-15 1.8771465e-15) triclinic box = (-2.3515198e-06 -2.3515198e-06 -2.3515198e-06) to (5.9848236 5.9848236 5.9848236) with tilt (-1.8100602e-14 1.9362447e-15 1.8771465e-15) triclinic box = (-2.3515198e-06 -2.3515198e-06 -2.3515198e-06) to (5.9848236 5.9848236 5.9848236) with tilt (-1.8105146e-14 1.9362447e-15 1.8771465e-15) triclinic box = (-2.3515198e-06 -2.3515198e-06 -2.3515198e-06) to (5.9848236 5.9848236 5.9848236) with tilt (-1.8105146e-14 1.9367308e-15 1.8771465e-15) triclinic box = (-2.3515198e-06 -2.3515198e-06 -2.3515198e-06) to (5.9848236 5.9848236 5.9848236) with tilt (-1.8105146e-14 1.9367308e-15 1.8776178e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18268505 estimated absolute RMS force accuracy = 1.6449316e-05 estimated relative force accuracy = 1.1423417e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015464169 -12.091203 1063704.2 1063704.2 1063704.2 -0.032527451 -0.015497512 -0.020259983 -12.091203 1063704.2 1063704.2 1063704.2 -0.032527451 -0.015497512 -0.020259983 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41572 ave 41572 max 41572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41572 Ave neighs/atom = 2078.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3521101e-06 -2.3515198e-06 -2.3515198e-06) to (5.9863258 5.9848236 5.9848236) with tilt (-1.8105146e-14 1.9367308e-15 1.8776178e-15) triclinic box = (-2.3521101e-06 -2.3521101e-06 -2.3515198e-06) to (5.9863258 5.9863258 5.9848236) with tilt (-1.8105146e-14 1.9367308e-15 1.8776178e-15) triclinic box = (-2.3521101e-06 -2.3521101e-06 -2.35211e-06) to (5.9863258 5.9863258 5.9863258) with tilt (-1.8105146e-14 1.9367308e-15 1.8776178e-15) triclinic box = (-2.3521101e-06 -2.3521101e-06 -2.35211e-06) to (5.9863258 5.9863258 5.9863258) with tilt (-1.8109691e-14 1.9367308e-15 1.8776178e-15) triclinic box = (-2.3521101e-06 -2.3521101e-06 -2.35211e-06) to (5.9863258 5.9863258 5.9863258) with tilt (-1.8109691e-14 1.9372169e-15 1.8776178e-15) triclinic box = (-2.3521101e-06 -2.3521101e-06 -2.35211e-06) to (5.9863258 5.9863258 5.9863258) with tilt (-1.8109691e-14 1.9372169e-15 1.8780891e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18268248 estimated absolute RMS force accuracy = 1.6447869e-05 estimated relative force accuracy = 1.1422413e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015566927 -12.088944 1061644.7 1061644.7 1061644.8 0.027719799 0.0031022883 0.015582864 -12.088944 1061644.7 1061644.7 1061644.8 0.027719799 0.0031022883 0.015582864 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41476 ave 41476 max 41476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41476 Ave neighs/atom = 2073.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3527003e-06 -2.3521101e-06 -2.35211e-06) to (5.987828 5.9863258 5.9863258) with tilt (-1.8109691e-14 1.9372169e-15 1.8780891e-15) triclinic box = (-2.3527003e-06 -2.3527003e-06 -2.35211e-06) to (5.987828 5.987828 5.9863258) with tilt (-1.8109691e-14 1.9372169e-15 1.8780891e-15) triclinic box = (-2.3527003e-06 -2.3527003e-06 -2.3527003e-06) to (5.987828 5.987828 5.987828) with tilt (-1.8109691e-14 1.9372169e-15 1.8780891e-15) triclinic box = (-2.3527003e-06 -2.3527003e-06 -2.3527003e-06) to (5.987828 5.987828 5.987828) with tilt (-1.8114235e-14 1.9372169e-15 1.8780891e-15) triclinic box = (-2.3527003e-06 -2.3527003e-06 -2.3527003e-06) to (5.987828 5.987828 5.987828) with tilt (-1.8114235e-14 1.9377031e-15 1.8780891e-15) triclinic box = (-2.3527003e-06 -2.3527003e-06 -2.3527003e-06) to (5.987828 5.987828 5.987828) with tilt (-1.8114235e-14 1.9377031e-15 1.8785604e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1826799 estimated absolute RMS force accuracy = 1.6446424e-05 estimated relative force accuracy = 1.1421409e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015689098 -12.086678 1059588.3 1059588.2 1059588.2 0.0029903803 -0.021434515 0.0059500093 -12.086678 1059588.3 1059588.2 1059588.2 0.0029903803 -0.021434515 0.0059500093 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41284 ave 41284 max 41284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41284 Ave neighs/atom = 2064.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3532905e-06 -2.3527003e-06 -2.3527003e-06) to (5.9893302 5.987828 5.987828) with tilt (-1.8114235e-14 1.9377031e-15 1.8785604e-15) triclinic box = (-2.3532905e-06 -2.3532905e-06 -2.3527003e-06) to (5.9893302 5.9893302 5.987828) with tilt (-1.8114235e-14 1.9377031e-15 1.8785604e-15) triclinic box = (-2.3532905e-06 -2.3532905e-06 -2.3532905e-06) to (5.9893302 5.9893302 5.9893302) with tilt (-1.8114235e-14 1.9377031e-15 1.8785604e-15) triclinic box = (-2.3532905e-06 -2.3532905e-06 -2.3532905e-06) to (5.9893302 5.9893302 5.9893302) with tilt (-1.811878e-14 1.9377031e-15 1.8785604e-15) triclinic box = (-2.3532905e-06 -2.3532905e-06 -2.3532905e-06) to (5.9893302 5.9893302 5.9893302) with tilt (-1.811878e-14 1.9381892e-15 1.8785604e-15) triclinic box = (-2.3532905e-06 -2.3532905e-06 -2.3532905e-06) to (5.9893302 5.9893302 5.9893302) with tilt (-1.811878e-14 1.9381892e-15 1.8790317e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18267733 estimated absolute RMS force accuracy = 1.644498e-05 estimated relative force accuracy = 1.1420406e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.001580399 -12.084426 1057534.7 1057534.7 1057534.7 -0.0093700873 -0.013992921 -0.01367172 -12.084426 1057534.7 1057534.7 1057534.7 -0.0093700873 -0.013992921 -0.01367172 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41284 ave 41284 max 41284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41284 Ave neighs/atom = 2064.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3538808e-06 -2.3532905e-06 -2.3532905e-06) to (5.9908324 5.9893302 5.9893302) with tilt (-1.811878e-14 1.9381892e-15 1.8790317e-15) triclinic box = (-2.3538808e-06 -2.3538808e-06 -2.3532905e-06) to (5.9908324 5.9908324 5.9893302) with tilt (-1.811878e-14 1.9381892e-15 1.8790317e-15) triclinic box = (-2.3538808e-06 -2.3538808e-06 -2.3538808e-06) to (5.9908324 5.9908324 5.9908324) with tilt (-1.811878e-14 1.9381892e-15 1.8790317e-15) triclinic box = (-2.3538808e-06 -2.3538808e-06 -2.3538808e-06) to (5.9908324 5.9908324 5.9908324) with tilt (-1.8123324e-14 1.9381892e-15 1.8790317e-15) triclinic box = (-2.3538808e-06 -2.3538808e-06 -2.3538808e-06) to (5.9908324 5.9908324 5.9908324) with tilt (-1.8123324e-14 1.9386753e-15 1.8790317e-15) triclinic box = (-2.3538808e-06 -2.3538808e-06 -2.3538808e-06) to (5.9908324 5.9908324 5.9908324) with tilt (-1.8123324e-14 1.9386753e-15 1.879503e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18267475 estimated absolute RMS force accuracy = 1.6443537e-05 estimated relative force accuracy = 1.1419404e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015903073 -12.08216 1055486.4 1055486.4 1055486.5 -0.0033014674 0.0093307602 -0.004937269 -12.08216 1055486.4 1055486.4 1055486.5 -0.0033014674 0.0093307602 -0.004937269 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41284 ave 41284 max 41284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41284 Ave neighs/atom = 2064.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.354471e-06 -2.3538808e-06 -2.3538808e-06) to (5.9923347 5.9908324 5.9908324) with tilt (-1.8123324e-14 1.9386753e-15 1.879503e-15) triclinic box = (-2.354471e-06 -2.354471e-06 -2.3538808e-06) to (5.9923347 5.9923347 5.9908324) with tilt (-1.8123324e-14 1.9386753e-15 1.879503e-15) triclinic box = (-2.354471e-06 -2.354471e-06 -2.354471e-06) to (5.9923347 5.9923347 5.9923347) with tilt (-1.8123324e-14 1.9386753e-15 1.879503e-15) triclinic box = (-2.354471e-06 -2.354471e-06 -2.354471e-06) to (5.9923347 5.9923347 5.9923347) with tilt (-1.8127869e-14 1.9386753e-15 1.879503e-15) triclinic box = (-2.354471e-06 -2.354471e-06 -2.354471e-06) to (5.9923347 5.9923347 5.9923347) with tilt (-1.8127869e-14 1.9391615e-15 1.879503e-15) triclinic box = (-2.354471e-06 -2.354471e-06 -2.354471e-06) to (5.9923347 5.9923347 5.9923347) with tilt (-1.8127869e-14 1.9391615e-15 1.8799743e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18267218 estimated absolute RMS force accuracy = 1.6442096e-05 estimated relative force accuracy = 1.1418404e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0015997516 -12.079899 1053445.7 1053445.7 1053445.6 0.018976858 -0.0032223872 0.00786968 -12.079899 1053445.7 1053445.7 1053445.6 0.018976858 -0.0032223872 0.00786968 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41188 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 2059.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3550613e-06 -2.354471e-06 -2.354471e-06) to (5.9938369 5.9923347 5.9923347) with tilt (-1.8127869e-14 1.9391615e-15 1.8799743e-15) triclinic box = (-2.3550613e-06 -2.3550613e-06 -2.354471e-06) to (5.9938369 5.9938369 5.9923347) with tilt (-1.8127869e-14 1.9391615e-15 1.8799743e-15) triclinic box = (-2.3550613e-06 -2.3550613e-06 -2.3550613e-06) to (5.9938369 5.9938369 5.9938369) with tilt (-1.8127869e-14 1.9391615e-15 1.8799743e-15) triclinic box = (-2.3550613e-06 -2.3550613e-06 -2.3550613e-06) to (5.9938369 5.9938369 5.9938369) with tilt (-1.8132413e-14 1.9391615e-15 1.8799743e-15) triclinic box = (-2.3550613e-06 -2.3550613e-06 -2.3550613e-06) to (5.9938369 5.9938369 5.9938369) with tilt (-1.8132413e-14 1.9396476e-15 1.8799743e-15) triclinic box = (-2.3550613e-06 -2.3550613e-06 -2.3550613e-06) to (5.9938369 5.9938369 5.9938369) with tilt (-1.8132413e-14 1.9396476e-15 1.8804456e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18266961 estimated absolute RMS force accuracy = 1.6440656e-05 estimated relative force accuracy = 1.1417404e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0016129831 -12.077636 1051405.4 1051405.5 1051405.5 -0.0051157972 -0.0014654265 -0.011933734 -12.077636 1051405.4 1051405.5 1051405.5 -0.0051157972 -0.0014654265 -0.011933734 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41188 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 2059.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3556515e-06 -2.3550613e-06 -2.3550613e-06) to (5.9953391 5.9938369 5.9938369) with tilt (-1.8132413e-14 1.9396476e-15 1.8804456e-15) triclinic box = (-2.3556515e-06 -2.3556515e-06 -2.3550613e-06) to (5.9953391 5.9953391 5.9938369) with tilt (-1.8132413e-14 1.9396476e-15 1.8804456e-15) triclinic box = (-2.3556515e-06 -2.3556515e-06 -2.3556515e-06) to (5.9953391 5.9953391 5.9953391) with tilt (-1.8132413e-14 1.9396476e-15 1.8804456e-15) triclinic box = (-2.3556515e-06 -2.3556515e-06 -2.3556515e-06) to (5.9953391 5.9953391 5.9953391) with tilt (-1.8136957e-14 1.9396476e-15 1.8804456e-15) triclinic box = (-2.3556515e-06 -2.3556515e-06 -2.3556515e-06) to (5.9953391 5.9953391 5.9953391) with tilt (-1.8136957e-14 1.9401337e-15 1.8804456e-15) triclinic box = (-2.3556515e-06 -2.3556515e-06 -2.3556515e-06) to (5.9953391 5.9953391 5.9953391) with tilt (-1.8136957e-14 1.9401337e-15 1.8809168e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18266703 estimated absolute RMS force accuracy = 1.6439217e-05 estimated relative force accuracy = 1.1416404e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0016225106 -12.075374 1049368.3 1049368.3 1049368.3 -0.02701379 -0.037240333 -0.048146867 -12.075374 1049368.3 1049368.3 1049368.3 -0.02701379 -0.037240333 -0.048146867 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41188 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 2059.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3562417e-06 -2.3556515e-06 -2.3556515e-06) to (5.9968413 5.9953391 5.9953391) with tilt (-1.8136957e-14 1.9401337e-15 1.8809168e-15) triclinic box = (-2.3562417e-06 -2.3562417e-06 -2.3556515e-06) to (5.9968413 5.9968413 5.9953391) with tilt (-1.8136957e-14 1.9401337e-15 1.8809168e-15) triclinic box = (-2.3562417e-06 -2.3562417e-06 -2.3562417e-06) to (5.9968413 5.9968413 5.9968413) with tilt (-1.8136957e-14 1.9401337e-15 1.8809168e-15) triclinic box = (-2.3562417e-06 -2.3562417e-06 -2.3562417e-06) to (5.9968413 5.9968413 5.9968413) with tilt (-1.8141502e-14 1.9401337e-15 1.8809168e-15) triclinic box = (-2.3562417e-06 -2.3562417e-06 -2.3562417e-06) to (5.9968413 5.9968413 5.9968413) with tilt (-1.8141502e-14 1.9406198e-15 1.8809168e-15) triclinic box = (-2.3562417e-06 -2.3562417e-06 -2.3562417e-06) to (5.9968413 5.9968413 5.9968413) with tilt (-1.8141502e-14 1.9406198e-15 1.8813881e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18266446 estimated absolute RMS force accuracy = 1.643778e-05 estimated relative force accuracy = 1.1415406e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0016320293 -12.073113 1047337.1 1047337 1047337.1 -0.014755976 -0.0088970772 0.016206245 -12.073113 1047337.1 1047337 1047337.1 -0.014755976 -0.0088970772 0.016206245 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41188 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 2059.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.356832e-06 -2.3562417e-06 -2.3562417e-06) to (5.9983435 5.9968413 5.9968413) with tilt (-1.8141502e-14 1.9406198e-15 1.8813881e-15) triclinic box = (-2.356832e-06 -2.356832e-06 -2.3562417e-06) to (5.9983435 5.9983435 5.9968413) with tilt (-1.8141502e-14 1.9406198e-15 1.8813881e-15) triclinic box = (-2.356832e-06 -2.356832e-06 -2.356832e-06) to (5.9983435 5.9983435 5.9983435) with tilt (-1.8141502e-14 1.9406198e-15 1.8813881e-15) triclinic box = (-2.356832e-06 -2.356832e-06 -2.356832e-06) to (5.9983435 5.9983435 5.9983435) with tilt (-1.8146046e-14 1.9406198e-15 1.8813881e-15) triclinic box = (-2.356832e-06 -2.356832e-06 -2.356832e-06) to (5.9983435 5.9983435 5.9983435) with tilt (-1.8146046e-14 1.941106e-15 1.8813881e-15) triclinic box = (-2.356832e-06 -2.356832e-06 -2.356832e-06) to (5.9983435 5.9983435 5.9983435) with tilt (-1.8146046e-14 1.941106e-15 1.8818594e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18266189 estimated absolute RMS force accuracy = 1.6436344e-05 estimated relative force accuracy = 1.1414409e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0016448936 -12.070852 1045309.5 1045309.5 1045309.5 0.008564667 -0.01923011 -0.030821443 -12.070852 1045309.5 1045309.5 1045309.5 0.008564667 -0.01923011 -0.030821443 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41092 ave 41092 max 41092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41092 Ave neighs/atom = 2054.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3574222e-06 -2.356832e-06 -2.356832e-06) to (5.9998457 5.9983435 5.9983435) with tilt (-1.8146046e-14 1.941106e-15 1.8818594e-15) triclinic box = (-2.3574222e-06 -2.3574222e-06 -2.356832e-06) to (5.9998457 5.9998457 5.9983435) with tilt (-1.8146046e-14 1.941106e-15 1.8818594e-15) triclinic box = (-2.3574222e-06 -2.3574222e-06 -2.3574222e-06) to (5.9998457 5.9998457 5.9998457) with tilt (-1.8146046e-14 1.941106e-15 1.8818594e-15) triclinic box = (-2.3574222e-06 -2.3574222e-06 -2.3574222e-06) to (5.9998457 5.9998457 5.9998457) with tilt (-1.8150591e-14 1.941106e-15 1.8818594e-15) triclinic box = (-2.3574222e-06 -2.3574222e-06 -2.3574222e-06) to (5.9998457 5.9998457 5.9998457) with tilt (-1.8150591e-14 1.9415921e-15 1.8818594e-15) triclinic box = (-2.3574222e-06 -2.3574222e-06 -2.3574222e-06) to (5.9998457 5.9998457 5.9998457) with tilt (-1.8150591e-14 1.9415921e-15 1.8823307e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18265932 estimated absolute RMS force accuracy = 1.6434909e-05 estimated relative force accuracy = 1.1413413e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0016556581 -12.068585 1043286 1043286 1043286.1 -0.0012457376 -0.0086913108 -0.0036895061 -12.068585 1043286 1043286 1043286.1 -0.0012457376 -0.0086913108 -0.0036895061 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41092 ave 41092 max 41092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41092 Ave neighs/atom = 2054.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3580125e-06 -2.3574222e-06 -2.3574222e-06) to (6.0013479 5.9998457 5.9998457) with tilt (-1.8150591e-14 1.9415921e-15 1.8823307e-15) triclinic box = (-2.3580125e-06 -2.3580125e-06 -2.3574222e-06) to (6.0013479 6.0013479 5.9998457) with tilt (-1.8150591e-14 1.9415921e-15 1.8823307e-15) triclinic box = (-2.3580125e-06 -2.3580125e-06 -2.3580125e-06) to (6.0013479 6.0013479 6.0013479) with tilt (-1.8150591e-14 1.9415921e-15 1.8823307e-15) triclinic box = (-2.3580125e-06 -2.3580125e-06 -2.3580125e-06) to (6.0013479 6.0013479 6.0013479) with tilt (-1.8155135e-14 1.9415921e-15 1.8823307e-15) triclinic box = (-2.3580125e-06 -2.3580125e-06 -2.3580125e-06) to (6.0013479 6.0013479 6.0013479) with tilt (-1.8155135e-14 1.9420782e-15 1.8823307e-15) triclinic box = (-2.3580125e-06 -2.3580125e-06 -2.3580125e-06) to (6.0013479 6.0013479 6.0013479) with tilt (-1.8155135e-14 1.9420782e-15 1.882802e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18265675 estimated absolute RMS force accuracy = 1.6433475e-05 estimated relative force accuracy = 1.1412417e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0016664139 -12.066327 1041267.5 1041267.5 1041267.6 -0.023602139 -0.0030828378 -0.022857552 -12.066327 1041267.5 1041267.5 1041267.6 -0.023602139 -0.0030828378 -0.022857552 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3586027e-06 -2.3580125e-06 -2.3580125e-06) to (6.0028502 6.0013479 6.0013479) with tilt (-1.8155135e-14 1.9420782e-15 1.882802e-15) triclinic box = (-2.3586027e-06 -2.3586027e-06 -2.3580125e-06) to (6.0028502 6.0028502 6.0013479) with tilt (-1.8155135e-14 1.9420782e-15 1.882802e-15) triclinic box = (-2.3586027e-06 -2.3586027e-06 -2.3586027e-06) to (6.0028502 6.0028502 6.0028502) with tilt (-1.8155135e-14 1.9420782e-15 1.882802e-15) triclinic box = (-2.3586027e-06 -2.3586027e-06 -2.3586027e-06) to (6.0028502 6.0028502 6.0028502) with tilt (-1.815968e-14 1.9420782e-15 1.882802e-15) triclinic box = (-2.3586027e-06 -2.3586027e-06 -2.3586027e-06) to (6.0028502 6.0028502 6.0028502) with tilt (-1.815968e-14 1.9425643e-15 1.882802e-15) triclinic box = (-2.3586027e-06 -2.3586027e-06 -2.3586027e-06) to (6.0028502 6.0028502 6.0028502) with tilt (-1.815968e-14 1.9425643e-15 1.8832733e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18265418 estimated absolute RMS force accuracy = 1.6432043e-05 estimated relative force accuracy = 1.1411423e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.001678207 -12.064063 1039252.5 1039252.5 1039252.5 -0.0046832097 0.00017813626 -0.0015824255 -12.064063 1039252.5 1039252.5 1039252.5 -0.0046832097 0.00017813626 -0.0015824255 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.359193e-06 -2.3586027e-06 -2.3586027e-06) to (6.0043524 6.0028502 6.0028502) with tilt (-1.815968e-14 1.9425643e-15 1.8832733e-15) triclinic box = (-2.359193e-06 -2.3591929e-06 -2.3586027e-06) to (6.0043524 6.0043524 6.0028502) with tilt (-1.815968e-14 1.9425643e-15 1.8832733e-15) triclinic box = (-2.359193e-06 -2.3591929e-06 -2.3591929e-06) to (6.0043524 6.0043524 6.0043524) with tilt (-1.815968e-14 1.9425643e-15 1.8832733e-15) triclinic box = (-2.359193e-06 -2.3591929e-06 -2.3591929e-06) to (6.0043524 6.0043524 6.0043524) with tilt (-1.8164224e-14 1.9425643e-15 1.8832733e-15) triclinic box = (-2.359193e-06 -2.3591929e-06 -2.3591929e-06) to (6.0043524 6.0043524 6.0043524) with tilt (-1.8164224e-14 1.9430505e-15 1.8832733e-15) triclinic box = (-2.359193e-06 -2.3591929e-06 -2.3591929e-06) to (6.0043524 6.0043524 6.0043524) with tilt (-1.8164224e-14 1.9430505e-15 1.8837446e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18265161 estimated absolute RMS force accuracy = 1.6430613e-05 estimated relative force accuracy = 1.1410429e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0016888629 -12.061798 1037241.3 1037241.3 1037241.3 0.025046539 0.0095240702 0.029275026 -12.061798 1037241.3 1037241.3 1037241.3 0.025046539 0.0095240702 0.029275026 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3597832e-06 -2.3591929e-06 -2.3591929e-06) to (6.0058546 6.0043524 6.0043524) with tilt (-1.8164224e-14 1.9430505e-15 1.8837446e-15) triclinic box = (-2.3597832e-06 -2.3597832e-06 -2.3591929e-06) to (6.0058546 6.0058546 6.0043524) with tilt (-1.8164224e-14 1.9430505e-15 1.8837446e-15) triclinic box = (-2.3597832e-06 -2.3597832e-06 -2.3597832e-06) to (6.0058546 6.0058546 6.0058546) with tilt (-1.8164224e-14 1.9430505e-15 1.8837446e-15) triclinic box = (-2.3597832e-06 -2.3597832e-06 -2.3597832e-06) to (6.0058546 6.0058546 6.0058546) with tilt (-1.8168769e-14 1.9430505e-15 1.8837446e-15) triclinic box = (-2.3597832e-06 -2.3597832e-06 -2.3597832e-06) to (6.0058546 6.0058546 6.0058546) with tilt (-1.8168769e-14 1.9435366e-15 1.8837446e-15) triclinic box = (-2.3597832e-06 -2.3597832e-06 -2.3597832e-06) to (6.0058546 6.0058546 6.0058546) with tilt (-1.8168769e-14 1.9435366e-15 1.8842159e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264905 estimated absolute RMS force accuracy = 1.6429183e-05 estimated relative force accuracy = 1.1409436e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017007817 -12.059541 1035234.6 1035234.6 1035234.6 -0.0018848471 -0.0072614916 -0.00017468494 -12.059541 1035234.6 1035234.6 1035234.6 -0.0018848471 -0.0072614916 -0.00017468494 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3603734e-06 -2.3597832e-06 -2.3597832e-06) to (6.0073568 6.0058546 6.0058546) with tilt (-1.8168769e-14 1.9435366e-15 1.8842159e-15) triclinic box = (-2.3603734e-06 -2.3603734e-06 -2.3597832e-06) to (6.0073568 6.0073568 6.0058546) with tilt (-1.8168769e-14 1.9435366e-15 1.8842159e-15) triclinic box = (-2.3603734e-06 -2.3603734e-06 -2.3603734e-06) to (6.0073568 6.0073568 6.0073568) with tilt (-1.8168769e-14 1.9435366e-15 1.8842159e-15) triclinic box = (-2.3603734e-06 -2.3603734e-06 -2.3603734e-06) to (6.0073568 6.0073568 6.0073568) with tilt (-1.8173313e-14 1.9435366e-15 1.8842159e-15) triclinic box = (-2.3603734e-06 -2.3603734e-06 -2.3603734e-06) to (6.0073568 6.0073568 6.0073568) with tilt (-1.8173313e-14 1.9440227e-15 1.8842159e-15) triclinic box = (-2.3603734e-06 -2.3603734e-06 -2.3603734e-06) to (6.0073568 6.0073568 6.0073568) with tilt (-1.8173313e-14 1.9440227e-15 1.8846872e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264648 estimated absolute RMS force accuracy = 1.6427755e-05 estimated relative force accuracy = 1.1408444e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017103387 -12.057274 1033232.2 1033232.2 1033232.3 0.00050927887 -0.0042268755 0.003037693 -12.057274 1033232.2 1033232.2 1033232.3 0.00050927887 -0.0042268755 0.003037693 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3609637e-06 -2.3603734e-06 -2.3603734e-06) to (6.008859 6.0073568 6.0073568) with tilt (-1.8173313e-14 1.9440227e-15 1.8846872e-15) triclinic box = (-2.3609637e-06 -2.3609637e-06 -2.3603734e-06) to (6.008859 6.008859 6.0073568) with tilt (-1.8173313e-14 1.9440227e-15 1.8846872e-15) triclinic box = (-2.3609637e-06 -2.3609637e-06 -2.3609637e-06) to (6.008859 6.008859 6.008859) with tilt (-1.8173313e-14 1.9440227e-15 1.8846872e-15) triclinic box = (-2.3609637e-06 -2.3609637e-06 -2.3609637e-06) to (6.008859 6.008859 6.008859) with tilt (-1.8177858e-14 1.9440227e-15 1.8846872e-15) triclinic box = (-2.3609637e-06 -2.3609637e-06 -2.3609637e-06) to (6.008859 6.008859 6.008859) with tilt (-1.8177858e-14 1.9445089e-15 1.8846872e-15) triclinic box = (-2.3609637e-06 -2.3609637e-06 -2.3609637e-06) to (6.008859 6.008859 6.008859) with tilt (-1.8177858e-14 1.9445089e-15 1.8851584e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264391 estimated absolute RMS force accuracy = 1.6426328e-05 estimated relative force accuracy = 1.1407453e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017205895 -12.055007 1031233.9 1031233.8 1031233.8 0.018601266 0.001095145 0.032729747 -12.055007 1031233.9 1031233.8 1031233.8 0.018601266 0.001095145 0.032729747 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3615539e-06 -2.3609637e-06 -2.3609637e-06) to (6.0103612 6.008859 6.008859) with tilt (-1.8177858e-14 1.9445089e-15 1.8851584e-15) triclinic box = (-2.3615539e-06 -2.3615539e-06 -2.3609637e-06) to (6.0103612 6.0103612 6.008859) with tilt (-1.8177858e-14 1.9445089e-15 1.8851584e-15) triclinic box = (-2.3615539e-06 -2.3615539e-06 -2.3615539e-06) to (6.0103612 6.0103612 6.0103612) with tilt (-1.8177858e-14 1.9445089e-15 1.8851584e-15) triclinic box = (-2.3615539e-06 -2.3615539e-06 -2.3615539e-06) to (6.0103612 6.0103612 6.0103612) with tilt (-1.8182402e-14 1.9445089e-15 1.8851584e-15) triclinic box = (-2.3615539e-06 -2.3615539e-06 -2.3615539e-06) to (6.0103612 6.0103612 6.0103612) with tilt (-1.8182402e-14 1.944995e-15 1.8851584e-15) triclinic box = (-2.3615539e-06 -2.3615539e-06 -2.3615539e-06) to (6.0103612 6.0103612 6.0103612) with tilt (-1.8182402e-14 1.944995e-15 1.8856297e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264135 estimated absolute RMS force accuracy = 1.6424902e-05 estimated relative force accuracy = 1.1406463e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017324325 -12.052753 1029237.6 1029237.6 1029237.6 0.030006872 0.018645039 -0.00068359481 -12.052753 1029237.6 1029237.6 1029237.6 0.030006872 0.018645039 -0.00068359481 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40900 ave 40900 max 40900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40900 Ave neighs/atom = 2045 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3621442e-06 -2.3615539e-06 -2.3615539e-06) to (6.0118635 6.0103612 6.0103612) with tilt (-1.8182402e-14 1.944995e-15 1.8856297e-15) triclinic box = (-2.3621442e-06 -2.3621441e-06 -2.3615539e-06) to (6.0118635 6.0118635 6.0103612) with tilt (-1.8182402e-14 1.944995e-15 1.8856297e-15) triclinic box = (-2.3621442e-06 -2.3621441e-06 -2.3621441e-06) to (6.0118635 6.0118635 6.0118635) with tilt (-1.8182402e-14 1.944995e-15 1.8856297e-15) triclinic box = (-2.3621442e-06 -2.3621441e-06 -2.3621441e-06) to (6.0118635 6.0118635 6.0118635) with tilt (-1.8186947e-14 1.944995e-15 1.8856297e-15) triclinic box = (-2.3621442e-06 -2.3621441e-06 -2.3621441e-06) to (6.0118635 6.0118635 6.0118635) with tilt (-1.8186947e-14 1.9454811e-15 1.8856297e-15) triclinic box = (-2.3621442e-06 -2.3621441e-06 -2.3621441e-06) to (6.0118635 6.0118635 6.0118635) with tilt (-1.8186947e-14 1.9454811e-15 1.886101e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18263878 estimated absolute RMS force accuracy = 1.6423478e-05 estimated relative force accuracy = 1.1405474e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017435853 -12.050483 1027248.6 1027248.5 1027248.5 -0.015529787 -0.021322626 -0.0075248675 -12.050483 1027248.6 1027248.5 1027248.5 -0.015529787 -0.021322626 -0.0075248675 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3627344e-06 -2.3621441e-06 -2.3621441e-06) to (6.0133657 6.0118635 6.0118635) with tilt (-1.8186947e-14 1.9454811e-15 1.886101e-15) triclinic box = (-2.3627344e-06 -2.3627344e-06 -2.3621441e-06) to (6.0133657 6.0133657 6.0118635) with tilt (-1.8186947e-14 1.9454811e-15 1.886101e-15) triclinic box = (-2.3627344e-06 -2.3627344e-06 -2.3627344e-06) to (6.0133657 6.0133657 6.0133657) with tilt (-1.8186947e-14 1.9454811e-15 1.886101e-15) triclinic box = (-2.3627344e-06 -2.3627344e-06 -2.3627344e-06) to (6.0133657 6.0133657 6.0133657) with tilt (-1.8191491e-14 1.9454811e-15 1.886101e-15) triclinic box = (-2.3627344e-06 -2.3627344e-06 -2.3627344e-06) to (6.0133657 6.0133657 6.0133657) with tilt (-1.8191491e-14 1.9459672e-15 1.886101e-15) triclinic box = (-2.3627344e-06 -2.3627344e-06 -2.3627344e-06) to (6.0133657 6.0133657 6.0133657) with tilt (-1.8191491e-14 1.9459672e-15 1.8865723e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18263622 estimated absolute RMS force accuracy = 1.6422055e-05 estimated relative force accuracy = 1.1404486e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017539896 -12.048213 1025263.1 1025263.1 1025263.1 -0.00093942443 -0.012114474 -0.027603922 -12.048213 1025263.1 1025263.1 1025263.1 -0.00093942443 -0.012114474 -0.027603922 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3633246e-06 -2.3627344e-06 -2.3627344e-06) to (6.0148679 6.0133657 6.0133657) with tilt (-1.8191491e-14 1.9459672e-15 1.8865723e-15) triclinic box = (-2.3633246e-06 -2.3633246e-06 -2.3627344e-06) to (6.0148679 6.0148679 6.0133657) with tilt (-1.8191491e-14 1.9459672e-15 1.8865723e-15) triclinic box = (-2.3633246e-06 -2.3633246e-06 -2.3633246e-06) to (6.0148679 6.0148679 6.0148679) with tilt (-1.8191491e-14 1.9459672e-15 1.8865723e-15) triclinic box = (-2.3633246e-06 -2.3633246e-06 -2.3633246e-06) to (6.0148679 6.0148679 6.0148679) with tilt (-1.8196036e-14 1.9459672e-15 1.8865723e-15) triclinic box = (-2.3633246e-06 -2.3633246e-06 -2.3633246e-06) to (6.0148679 6.0148679 6.0148679) with tilt (-1.8196036e-14 1.9464534e-15 1.8865723e-15) triclinic box = (-2.3633246e-06 -2.3633246e-06 -2.3633246e-06) to (6.0148679 6.0148679 6.0148679) with tilt (-1.8196036e-14 1.9464534e-15 1.8870436e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18263365 estimated absolute RMS force accuracy = 1.6420633e-05 estimated relative force accuracy = 1.1403499e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017646382 -12.045949 1023280.6 1023280.6 1023280.6 0.0015779717 0.0030219041 -0.0035510114 -12.045949 1023280.6 1023280.6 1023280.6 0.0015779717 0.0030219041 -0.0035510114 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3639149e-06 -2.3633246e-06 -2.3633246e-06) to (6.0163701 6.0148679 6.0148679) with tilt (-1.8196036e-14 1.9464534e-15 1.8870436e-15) triclinic box = (-2.3639149e-06 -2.3639149e-06 -2.3633246e-06) to (6.0163701 6.0163701 6.0148679) with tilt (-1.8196036e-14 1.9464534e-15 1.8870436e-15) triclinic box = (-2.3639149e-06 -2.3639149e-06 -2.3639149e-06) to (6.0163701 6.0163701 6.0163701) with tilt (-1.8196036e-14 1.9464534e-15 1.8870436e-15) triclinic box = (-2.3639149e-06 -2.3639149e-06 -2.3639149e-06) to (6.0163701 6.0163701 6.0163701) with tilt (-1.820058e-14 1.9464534e-15 1.8870436e-15) triclinic box = (-2.3639149e-06 -2.3639149e-06 -2.3639149e-06) to (6.0163701 6.0163701 6.0163701) with tilt (-1.820058e-14 1.9469395e-15 1.8870436e-15) triclinic box = (-2.3639149e-06 -2.3639149e-06 -2.3639149e-06) to (6.0163701 6.0163701 6.0163701) with tilt (-1.820058e-14 1.9469395e-15 1.8875149e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18263109 estimated absolute RMS force accuracy = 1.6419213e-05 estimated relative force accuracy = 1.1402512e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017770204 -12.043693 1021302.7 1021302.6 1021302.7 -0.0047225729 -0.0099564323 -0.010406702 -12.043693 1021302.7 1021302.6 1021302.7 -0.0047225729 -0.0099564323 -0.010406702 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3645051e-06 -2.3639149e-06 -2.3639149e-06) to (6.0178723 6.0163701 6.0163701) with tilt (-1.820058e-14 1.9469395e-15 1.8875149e-15) triclinic box = (-2.3645051e-06 -2.3645051e-06 -2.3639149e-06) to (6.0178723 6.0178723 6.0163701) with tilt (-1.820058e-14 1.9469395e-15 1.8875149e-15) triclinic box = (-2.3645051e-06 -2.3645051e-06 -2.3645051e-06) to (6.0178723 6.0178723 6.0178723) with tilt (-1.820058e-14 1.9469395e-15 1.8875149e-15) triclinic box = (-2.3645051e-06 -2.3645051e-06 -2.3645051e-06) to (6.0178723 6.0178723 6.0178723) with tilt (-1.8205124e-14 1.9469395e-15 1.8875149e-15) triclinic box = (-2.3645051e-06 -2.3645051e-06 -2.3645051e-06) to (6.0178723 6.0178723 6.0178723) with tilt (-1.8205124e-14 1.9474256e-15 1.8875149e-15) triclinic box = (-2.3645051e-06 -2.3645051e-06 -2.3645051e-06) to (6.0178723 6.0178723 6.0178723) with tilt (-1.8205124e-14 1.9474256e-15 1.8879862e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18262852 estimated absolute RMS force accuracy = 1.6417794e-05 estimated relative force accuracy = 1.1401527e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.001787882 -12.041417 1019330.1 1019330.1 1019330.1 0.019847153 -0.01297721 0.0099896189 -12.041417 1019330.1 1019330.1 1019330.1 0.019847153 -0.01297721 0.0099896189 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3650954e-06 -2.3645051e-06 -2.3645051e-06) to (6.0193745 6.0178723 6.0178723) with tilt (-1.8205124e-14 1.9474256e-15 1.8879862e-15) triclinic box = (-2.3650954e-06 -2.3650954e-06 -2.3645051e-06) to (6.0193745 6.0193745 6.0178723) with tilt (-1.8205124e-14 1.9474256e-15 1.8879862e-15) triclinic box = (-2.3650954e-06 -2.3650954e-06 -2.3650953e-06) to (6.0193745 6.0193745 6.0193745) with tilt (-1.8205124e-14 1.9474256e-15 1.8879862e-15) triclinic box = (-2.3650954e-06 -2.3650954e-06 -2.3650953e-06) to (6.0193745 6.0193745 6.0193745) with tilt (-1.8209669e-14 1.9474256e-15 1.8879862e-15) triclinic box = (-2.3650954e-06 -2.3650954e-06 -2.3650953e-06) to (6.0193745 6.0193745 6.0193745) with tilt (-1.8209669e-14 1.9479117e-15 1.8879862e-15) triclinic box = (-2.3650954e-06 -2.3650954e-06 -2.3650953e-06) to (6.0193745 6.0193745 6.0193745) with tilt (-1.8209669e-14 1.9479117e-15 1.8884575e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18262596 estimated absolute RMS force accuracy = 1.6416376e-05 estimated relative force accuracy = 1.1400542e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0017971575 -12.039156 1017359.8 1017359.8 1017359.7 0.0041986146 -0.011998333 -0.013431188 -12.039156 1017359.8 1017359.8 1017359.7 0.0041986146 -0.011998333 -0.013431188 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3656856e-06 -2.3650954e-06 -2.3650953e-06) to (6.0208767 6.0193745 6.0193745) with tilt (-1.8209669e-14 1.9479117e-15 1.8884575e-15) triclinic box = (-2.3656856e-06 -2.3656856e-06 -2.3650953e-06) to (6.0208767 6.0208767 6.0193745) with tilt (-1.8209669e-14 1.9479117e-15 1.8884575e-15) triclinic box = (-2.3656856e-06 -2.3656856e-06 -2.3656856e-06) to (6.0208767 6.0208767 6.0208767) with tilt (-1.8209669e-14 1.9479117e-15 1.8884575e-15) triclinic box = (-2.3656856e-06 -2.3656856e-06 -2.3656856e-06) to (6.0208767 6.0208767 6.0208767) with tilt (-1.8214213e-14 1.9479117e-15 1.8884575e-15) triclinic box = (-2.3656856e-06 -2.3656856e-06 -2.3656856e-06) to (6.0208767 6.0208767 6.0208767) with tilt (-1.8214213e-14 1.9483979e-15 1.8884575e-15) triclinic box = (-2.3656856e-06 -2.3656856e-06 -2.3656856e-06) to (6.0208767 6.0208767 6.0208767) with tilt (-1.8214213e-14 1.9483979e-15 1.8889288e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1826234 estimated absolute RMS force accuracy = 1.641496e-05 estimated relative force accuracy = 1.1399558e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0018095944 -12.036902 1015393.2 1015393.2 1015393.2 -0.014596621 -0.024262729 -0.028785958 -12.036902 1015393.2 1015393.2 1015393.2 -0.014596621 -0.024262729 -0.028785958 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3662758e-06 -2.3656856e-06 -2.3656856e-06) to (6.022379 6.0208767 6.0208767) with tilt (-1.8214213e-14 1.9483979e-15 1.8889288e-15) triclinic box = (-2.3662758e-06 -2.3662758e-06 -2.3656856e-06) to (6.022379 6.022379 6.0208767) with tilt (-1.8214213e-14 1.9483979e-15 1.8889288e-15) triclinic box = (-2.3662758e-06 -2.3662758e-06 -2.3662758e-06) to (6.022379 6.022379 6.022379) with tilt (-1.8214213e-14 1.9483979e-15 1.8889288e-15) triclinic box = (-2.3662758e-06 -2.3662758e-06 -2.3662758e-06) to (6.022379 6.022379 6.022379) with tilt (-1.8218758e-14 1.9483979e-15 1.8889288e-15) triclinic box = (-2.3662758e-06 -2.3662758e-06 -2.3662758e-06) to (6.022379 6.022379 6.022379) with tilt (-1.8218758e-14 1.948884e-15 1.8889288e-15) triclinic box = (-2.3662758e-06 -2.3662758e-06 -2.3662758e-06) to (6.022379 6.022379 6.022379) with tilt (-1.8218758e-14 1.948884e-15 1.8894001e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18262084 estimated absolute RMS force accuracy = 1.6413544e-05 estimated relative force accuracy = 1.1398576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0018212766 -12.034619 1013433.7 1013433.7 1013433.6 -0.0032779586 0.0052602991 -0.014059032 -12.034619 1013433.7 1013433.7 1013433.6 -0.0032779586 0.0052602991 -0.014059032 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3668661e-06 -2.3662758e-06 -2.3662758e-06) to (6.0238812 6.022379 6.022379) with tilt (-1.8218758e-14 1.948884e-15 1.8894001e-15) triclinic box = (-2.3668661e-06 -2.3668661e-06 -2.3662758e-06) to (6.0238812 6.0238812 6.022379) with tilt (-1.8218758e-14 1.948884e-15 1.8894001e-15) triclinic box = (-2.3668661e-06 -2.3668661e-06 -2.3668661e-06) to (6.0238812 6.0238812 6.0238812) with tilt (-1.8218758e-14 1.948884e-15 1.8894001e-15) triclinic box = (-2.3668661e-06 -2.3668661e-06 -2.3668661e-06) to (6.0238812 6.0238812 6.0238812) with tilt (-1.8223302e-14 1.948884e-15 1.8894001e-15) triclinic box = (-2.3668661e-06 -2.3668661e-06 -2.3668661e-06) to (6.0238812 6.0238812 6.0238812) with tilt (-1.8223302e-14 1.9493701e-15 1.8894001e-15) triclinic box = (-2.3668661e-06 -2.3668661e-06 -2.3668661e-06) to (6.0238812 6.0238812 6.0238812) with tilt (-1.8223302e-14 1.9493701e-15 1.8898713e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18261828 estimated absolute RMS force accuracy = 1.641213e-05 estimated relative force accuracy = 1.1397594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0018323949 -12.032356 1011475 1011474.9 1011475 0.010791345 -0.019163981 0.029184236 -12.032356 1011475 1011474.9 1011475 0.010791345 -0.019163981 0.029184236 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3674563e-06 -2.3668661e-06 -2.3668661e-06) to (6.0253834 6.0238812 6.0238812) with tilt (-1.8223302e-14 1.9493701e-15 1.8898713e-15) triclinic box = (-2.3674563e-06 -2.3674563e-06 -2.3668661e-06) to (6.0253834 6.0253834 6.0238812) with tilt (-1.8223302e-14 1.9493701e-15 1.8898713e-15) triclinic box = (-2.3674563e-06 -2.3674563e-06 -2.3674563e-06) to (6.0253834 6.0253834 6.0253834) with tilt (-1.8223302e-14 1.9493701e-15 1.8898713e-15) triclinic box = (-2.3674563e-06 -2.3674563e-06 -2.3674563e-06) to (6.0253834 6.0253834 6.0253834) with tilt (-1.8227847e-14 1.9493701e-15 1.8898713e-15) triclinic box = (-2.3674563e-06 -2.3674563e-06 -2.3674563e-06) to (6.0253834 6.0253834 6.0253834) with tilt (-1.8227847e-14 1.9498563e-15 1.8898713e-15) triclinic box = (-2.3674563e-06 -2.3674563e-06 -2.3674563e-06) to (6.0253834 6.0253834 6.0253834) with tilt (-1.8227847e-14 1.9498563e-15 1.8903426e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18261572 estimated absolute RMS force accuracy = 1.6410718e-05 estimated relative force accuracy = 1.1396613e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0018412869 -12.030096 1009520.6 1009520.6 1009520.5 -0.0096179838 -0.018406342 -0.0047059988 -12.030096 1009520.6 1009520.6 1009520.5 -0.0096179838 -0.018406342 -0.0047059988 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3680466e-06 -2.3674563e-06 -2.3674563e-06) to (6.0268856 6.0253834 6.0253834) with tilt (-1.8227847e-14 1.9498563e-15 1.8903426e-15) triclinic box = (-2.3680466e-06 -2.3680466e-06 -2.3674563e-06) to (6.0268856 6.0268856 6.0253834) with tilt (-1.8227847e-14 1.9498563e-15 1.8903426e-15) triclinic box = (-2.3680466e-06 -2.3680466e-06 -2.3680466e-06) to (6.0268856 6.0268856 6.0268856) with tilt (-1.8227847e-14 1.9498563e-15 1.8903426e-15) triclinic box = (-2.3680466e-06 -2.3680466e-06 -2.3680466e-06) to (6.0268856 6.0268856 6.0268856) with tilt (-1.8232391e-14 1.9498563e-15 1.8903426e-15) triclinic box = (-2.3680466e-06 -2.3680466e-06 -2.3680466e-06) to (6.0268856 6.0268856 6.0268856) with tilt (-1.8232391e-14 1.9503424e-15 1.8903426e-15) triclinic box = (-2.3680466e-06 -2.3680466e-06 -2.3680466e-06) to (6.0268856 6.0268856 6.0268856) with tilt (-1.8232391e-14 1.9503424e-15 1.8908139e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18261316 estimated absolute RMS force accuracy = 1.6409306e-05 estimated relative force accuracy = 1.1395633e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0018557206 -12.027829 1007571.5 1007571.5 1007571.5 0.019068286 0.022578969 0.019415007 -12.027829 1007571.5 1007571.5 1007571.5 0.019068286 0.022578969 0.019415007 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3686368e-06 -2.3680466e-06 -2.3680466e-06) to (6.0283878 6.0268856 6.0268856) with tilt (-1.8232391e-14 1.9503424e-15 1.8908139e-15) triclinic box = (-2.3686368e-06 -2.3686368e-06 -2.3680466e-06) to (6.0283878 6.0283878 6.0268856) with tilt (-1.8232391e-14 1.9503424e-15 1.8908139e-15) triclinic box = (-2.3686368e-06 -2.3686368e-06 -2.3686368e-06) to (6.0283878 6.0283878 6.0283878) with tilt (-1.8232391e-14 1.9503424e-15 1.8908139e-15) triclinic box = (-2.3686368e-06 -2.3686368e-06 -2.3686368e-06) to (6.0283878 6.0283878 6.0283878) with tilt (-1.8236936e-14 1.9503424e-15 1.8908139e-15) triclinic box = (-2.3686368e-06 -2.3686368e-06 -2.3686368e-06) to (6.0283878 6.0283878 6.0283878) with tilt (-1.8236936e-14 1.9508285e-15 1.8908139e-15) triclinic box = (-2.3686368e-06 -2.3686368e-06 -2.3686368e-06) to (6.0283878 6.0283878 6.0283878) with tilt (-1.8236936e-14 1.9508285e-15 1.8912852e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1826106 estimated absolute RMS force accuracy = 1.6407896e-05 estimated relative force accuracy = 1.1394653e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0018662065 -12.025552 1005628.6 1005628.6 1005628.6 0.035940059 0.0097203981 0.010619943 -12.025552 1005628.6 1005628.6 1005628.6 0.035940059 0.0097203981 0.010619943 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.369227e-06 -2.3686368e-06 -2.3686368e-06) to (6.02989 6.0283878 6.0283878) with tilt (-1.8236936e-14 1.9508285e-15 1.8912852e-15) triclinic box = (-2.369227e-06 -2.369227e-06 -2.3686368e-06) to (6.02989 6.02989 6.0283878) with tilt (-1.8236936e-14 1.9508285e-15 1.8912852e-15) triclinic box = (-2.369227e-06 -2.369227e-06 -2.369227e-06) to (6.02989 6.02989 6.02989) with tilt (-1.8236936e-14 1.9508285e-15 1.8912852e-15) triclinic box = (-2.369227e-06 -2.369227e-06 -2.369227e-06) to (6.02989 6.02989 6.02989) with tilt (-1.824148e-14 1.9508285e-15 1.8912852e-15) triclinic box = (-2.369227e-06 -2.369227e-06 -2.369227e-06) to (6.02989 6.02989 6.02989) with tilt (-1.824148e-14 1.9513146e-15 1.8912852e-15) triclinic box = (-2.369227e-06 -2.369227e-06 -2.369227e-06) to (6.02989 6.02989 6.02989) with tilt (-1.824148e-14 1.9513146e-15 1.8917565e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18260804 estimated absolute RMS force accuracy = 1.6406488e-05 estimated relative force accuracy = 1.1393675e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0018747703 -12.023292 1003686.2 1003686.2 1003686.2 0.015504939 0.014029289 0.010478641 -12.023292 1003686.2 1003686.2 1003686.2 0.015504939 0.014029289 0.010478641 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3698173e-06 -2.369227e-06 -2.369227e-06) to (6.0313922 6.02989 6.02989) with tilt (-1.824148e-14 1.9513146e-15 1.8917565e-15) triclinic box = (-2.3698173e-06 -2.3698173e-06 -2.369227e-06) to (6.0313922 6.0313922 6.02989) with tilt (-1.824148e-14 1.9513146e-15 1.8917565e-15) triclinic box = (-2.3698173e-06 -2.3698173e-06 -2.3698173e-06) to (6.0313922 6.0313922 6.0313922) with tilt (-1.824148e-14 1.9513146e-15 1.8917565e-15) triclinic box = (-2.3698173e-06 -2.3698173e-06 -2.3698173e-06) to (6.0313922 6.0313922 6.0313922) with tilt (-1.8246025e-14 1.9513146e-15 1.8917565e-15) triclinic box = (-2.3698173e-06 -2.3698173e-06 -2.3698173e-06) to (6.0313922 6.0313922 6.0313922) with tilt (-1.8246025e-14 1.9518008e-15 1.8917565e-15) triclinic box = (-2.3698173e-06 -2.3698173e-06 -2.3698173e-06) to (6.0313922 6.0313922 6.0313922) with tilt (-1.8246025e-14 1.9518008e-15 1.8922278e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18260548 estimated absolute RMS force accuracy = 1.640508e-05 estimated relative force accuracy = 1.1392698e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0018888707 -12.021037 1001741.3 1001741.3 1001741.3 0.01018845 0.011211036 0.00096143598 -12.021037 1001741.3 1001741.3 1001741.3 0.01018845 0.011211036 0.00096143598 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3704075e-06 -2.3698173e-06 -2.3698173e-06) to (6.0328945 6.0313922 6.0313922) with tilt (-1.8246025e-14 1.9518008e-15 1.8922278e-15) triclinic box = (-2.3704075e-06 -2.3704075e-06 -2.3698173e-06) to (6.0328945 6.0328945 6.0313922) with tilt (-1.8246025e-14 1.9518008e-15 1.8922278e-15) triclinic box = (-2.3704075e-06 -2.3704075e-06 -2.3704075e-06) to (6.0328945 6.0328945 6.0328945) with tilt (-1.8246025e-14 1.9518008e-15 1.8922278e-15) triclinic box = (-2.3704075e-06 -2.3704075e-06 -2.3704075e-06) to (6.0328945 6.0328945 6.0328945) with tilt (-1.8250569e-14 1.9518008e-15 1.8922278e-15) triclinic box = (-2.3704075e-06 -2.3704075e-06 -2.3704075e-06) to (6.0328945 6.0328945 6.0328945) with tilt (-1.8250569e-14 1.9522869e-15 1.8922278e-15) triclinic box = (-2.3704075e-06 -2.3704075e-06 -2.3704075e-06) to (6.0328945 6.0328945 6.0328945) with tilt (-1.8250569e-14 1.9522869e-15 1.8926991e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18260293 estimated absolute RMS force accuracy = 1.6403674e-05 estimated relative force accuracy = 1.1391721e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.001898579 -12.018757 999810.12 999810.15 999810.17 0.008197235 0.019803218 -0.00024637385 -12.018757 999810.12 999810.15 999810.17 0.008197235 0.019803218 -0.00024637385 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40660 ave 40660 max 40660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40660 Ave neighs/atom = 2033 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3709978e-06 -2.3704075e-06 -2.3704075e-06) to (6.0343967 6.0328945 6.0328945) with tilt (-1.8250569e-14 1.9522869e-15 1.8926991e-15) triclinic box = (-2.3709978e-06 -2.3709978e-06 -2.3704075e-06) to (6.0343967 6.0343967 6.0328945) with tilt (-1.8250569e-14 1.9522869e-15 1.8926991e-15) triclinic box = (-2.3709978e-06 -2.3709978e-06 -2.3709978e-06) to (6.0343967 6.0343967 6.0343967) with tilt (-1.8250569e-14 1.9522869e-15 1.8926991e-15) triclinic box = (-2.3709978e-06 -2.3709978e-06 -2.3709978e-06) to (6.0343967 6.0343967 6.0343967) with tilt (-1.8255114e-14 1.9522869e-15 1.8926991e-15) triclinic box = (-2.3709978e-06 -2.3709978e-06 -2.3709978e-06) to (6.0343967 6.0343967 6.0343967) with tilt (-1.8255114e-14 1.952773e-15 1.8926991e-15) triclinic box = (-2.3709978e-06 -2.3709978e-06 -2.3709978e-06) to (6.0343967 6.0343967 6.0343967) with tilt (-1.8255114e-14 1.952773e-15 1.8931704e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18260037 estimated absolute RMS force accuracy = 1.6402269e-05 estimated relative force accuracy = 1.1390745e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.00190845 -12.016492 997879.97 997879.98 997880.01 0.028620033 0.0047885233 0.029077919 -12.016492 997879.97 997879.98 997880.01 0.028620033 0.0047885233 0.029077919 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40612 ave 40612 max 40612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40612 Ave neighs/atom = 2030.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.371588e-06 -2.3709978e-06 -2.3709978e-06) to (6.0358989 6.0343967 6.0343967) with tilt (-1.8255114e-14 1.952773e-15 1.8931704e-15) triclinic box = (-2.371588e-06 -2.371588e-06 -2.3709978e-06) to (6.0358989 6.0358989 6.0343967) with tilt (-1.8255114e-14 1.952773e-15 1.8931704e-15) triclinic box = (-2.371588e-06 -2.371588e-06 -2.371588e-06) to (6.0358989 6.0358989 6.0358989) with tilt (-1.8255114e-14 1.952773e-15 1.8931704e-15) triclinic box = (-2.371588e-06 -2.371588e-06 -2.371588e-06) to (6.0358989 6.0358989 6.0358989) with tilt (-1.8259658e-14 1.952773e-15 1.8931704e-15) triclinic box = (-2.371588e-06 -2.371588e-06 -2.371588e-06) to (6.0358989 6.0358989 6.0358989) with tilt (-1.8259658e-14 1.9532591e-15 1.8931704e-15) triclinic box = (-2.371588e-06 -2.371588e-06 -2.371588e-06) to (6.0358989 6.0358989 6.0358989) with tilt (-1.8259658e-14 1.9532591e-15 1.8936417e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18259781 estimated absolute RMS force accuracy = 1.6400865e-05 estimated relative force accuracy = 1.138977e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0019199172 -12.014239 995952.79 995952.77 995952.78 0.0046126555 -0.039001207 -0.013607558 -12.014239 995952.79 995952.77 995952.78 0.0046126555 -0.039001207 -0.013607558 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40612 ave 40612 max 40612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40612 Ave neighs/atom = 2030.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3721783e-06 -2.371588e-06 -2.371588e-06) to (6.0374011 6.0358989 6.0358989) with tilt (-1.8259658e-14 1.9532591e-15 1.8936417e-15) triclinic box = (-2.3721783e-06 -2.3721782e-06 -2.371588e-06) to (6.0374011 6.0374011 6.0358989) with tilt (-1.8259658e-14 1.9532591e-15 1.8936417e-15) triclinic box = (-2.3721783e-06 -2.3721782e-06 -2.3721782e-06) to (6.0374011 6.0374011 6.0374011) with tilt (-1.8259658e-14 1.9532591e-15 1.8936417e-15) triclinic box = (-2.3721783e-06 -2.3721782e-06 -2.3721782e-06) to (6.0374011 6.0374011 6.0374011) with tilt (-1.8264202e-14 1.9532591e-15 1.8936417e-15) triclinic box = (-2.3721783e-06 -2.3721782e-06 -2.3721782e-06) to (6.0374011 6.0374011 6.0374011) with tilt (-1.8264202e-14 1.9537453e-15 1.8936417e-15) triclinic box = (-2.3721783e-06 -2.3721782e-06 -2.3721782e-06) to (6.0374011 6.0374011 6.0374011) with tilt (-1.8264202e-14 1.9537453e-15 1.894113e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18259526 estimated absolute RMS force accuracy = 1.6399463e-05 estimated relative force accuracy = 1.1388797e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0019313132 -12.011957 994032.74 994032.76 994032.74 0.0087390747 0.019369663 0.023767828 -12.011957 994032.74 994032.76 994032.74 0.0087390747 0.019369663 0.023767828 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40612 ave 40612 max 40612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40612 Ave neighs/atom = 2030.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3727685e-06 -2.3721782e-06 -2.3721782e-06) to (6.0389033 6.0374011 6.0374011) with tilt (-1.8264202e-14 1.9537453e-15 1.894113e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3721782e-06) to (6.0389033 6.0389033 6.0374011) with tilt (-1.8264202e-14 1.9537453e-15 1.894113e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8264202e-14 1.9537453e-15 1.894113e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9537453e-15 1.894113e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9542314e-15 1.894113e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9542314e-15 1.8945842e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1825927 estimated absolute RMS force accuracy = 1.6398062e-05 estimated relative force accuracy = 1.1387824e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 784 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.0019422672 -12.009686 992116.33 992116.35 992116.33 -0.0094891058 -0.0079148847 -0.022505709 -12.009686 992116.33 992116.35 992116.33 -0.0094891058 -0.0079148847 -0.022505709 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 992116.33825044811238 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9542314e-15 1.8945842e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9542314e-15 1.8945842e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9542314e-15 1.8945842e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9542314e-15 1.8945842e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9542314e-15 1.8945842e-15) triclinic box = (-2.3727685e-06 -2.3727685e-06 -2.3727685e-06) to (6.0389033 6.0389033 6.0389033) with tilt (-1.8268747e-14 1.9542314e-15 1.8945842e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1825927 estimated absolute RMS force accuracy = 1.6398062e-05 estimated relative force accuracy = 1.1387824e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 784 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0 -12.009686 992116.33 992116.35 992116.33 -0.0094891058 -0.0079150448 -0.022505709 -12.009686 992116.33 992116.35 992116.33 -0.0094891058 -0.0079150448 -0.022505709 787 0 -12.009687 992116.05 992116.06 992116.03 0.0033355315 -0.0094316774 0.018504036 -12.009687 992116.05 992116.06 992116.03 0.0033355315 -0.0094316774 0.018504036 Loop time of 0.0677805 on 1 procs for 3 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.0096863353521 -12.0096868868432 -12.0096868868432 Force two-norm initial, final = 236.20418 236.20413 Force max component initial, final = 136.37255 136.37252 Final line search alpha, max atom move = 2.7972625e-12 3.8146973e-10 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059256 | 0.059256 | 0.059256 | 0.0 | 87.42 Bond | 1.4308e-05 | 1.4308e-05 | 1.4308e-05 | 0.0 | 0.02 Kspace | 0.00023476 | 0.00023476 | 0.00023476 | 0.0 | 0.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034634 | 0.0034634 | 0.0034634 | 0.0 | 5.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.657e-06 | 8.657e-06 | 8.657e-06 | 0.0 | 0.01 Other | | 0.004804 | | | 7.09 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1825927 estimated absolute RMS force accuracy = 1.6398062e-05 estimated relative force accuracy = 1.1387823e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 787 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 787 0.0019420914 -12.009687 992115.98 992116 992115.97 0.0033357169 -0.0094341472 0.018506273 -12.009687 992115.98 992116 992115.97 0.0033357169 -0.0094341472 0.018506273 814 0.0017160785 -12.009687 992116.45 992116.47 992116.45 -0.0019337757 -0.0077434057 -0.0094380823 -12.009687 992116.45 992116.47 992116.45 -0.0019337757 -0.0077434057 -0.0094380823 Loop time of 0.0366314 on 1 procs for 27 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.0096868868459 -12.0096871435678 -12.0096868938521 Force two-norm initial, final = 0.011161149 0.0098984075 Force max component initial, final = 0.0019420914 0.0017160785 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034261 | 0.034261 | 0.034261 | 0.0 | 93.53 Bond | 6.519e-06 | 6.519e-06 | 6.519e-06 | 0.0 | 0.02 Kspace | 0.00012433 | 0.00012433 | 0.00012433 | 0.0 | 0.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020562 | 0.0020562 | 0.0020562 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001834 | | | 0.50 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 43 =========================== Changing box ... triclinic box = (-2.4434217e-06 -2.4557002e-06 -2.4557002e-06) to (6.0087089 6.0389034 6.0389034) with tilt (-1.9623331e-14 1.0485364e-15 -1.4743296e-15) triclinic box = (-2.4434217e-06 -2.4434217e-06 -2.4557002e-06) to (6.0087089 6.0087089 6.0389034) with tilt (-1.9623331e-14 1.0485364e-15 -1.4743296e-15) triclinic box = (-2.4434217e-06 -2.4434217e-06 -2.4434217e-06) to (6.0087089 6.0087089 6.0087089) with tilt (-1.9623331e-14 1.0485364e-15 -1.4743296e-15) triclinic box = (-2.4434217e-06 -2.4434217e-06 -2.4434217e-06) to (6.0087089 6.0087089 6.0087089) with tilt (-1.9525214e-14 1.0485364e-15 -1.4743296e-15) triclinic box = (-2.4434217e-06 -2.4434217e-06 -2.4434217e-06) to (6.0087089 6.0087089 6.0087089) with tilt (-1.9525214e-14 1.0432937e-15 -1.4743296e-15) triclinic box = (-2.4434217e-06 -2.4434217e-06 -2.4434217e-06) to (6.0087089 6.0087089 6.0087089) with tilt (-1.9525214e-14 1.0432937e-15 -1.466958e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264417 estimated absolute RMS force accuracy = 1.642647e-05 estimated relative force accuracy = 1.1407552e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0014981163 -12.055234 1031433.7 1031433.7 1031433.7 -0.0070560759 0.026163682 0.030051646 -12.055234 1031433.7 1031433.7 1031433.7 -0.0070560759 0.026163682 0.030051646 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40996 ave 40996 max 40996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40996 Ave neighs/atom = 2049.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4440357e-06 -2.4434217e-06 -2.4434217e-06) to (6.0102186 6.0087089 6.0087089) with tilt (-1.9525214e-14 1.0432937e-15 -1.466958e-15) triclinic box = (-2.4440357e-06 -2.4440357e-06 -2.4434217e-06) to (6.0102186 6.0102186 6.0087089) with tilt (-1.9525214e-14 1.0432937e-15 -1.466958e-15) triclinic box = (-2.4440357e-06 -2.4440357e-06 -2.4440357e-06) to (6.0102186 6.0102186 6.0102186) with tilt (-1.9525214e-14 1.0432937e-15 -1.466958e-15) triclinic box = (-2.4440357e-06 -2.4440357e-06 -2.4440357e-06) to (6.0102186 6.0102186 6.0102186) with tilt (-1.953012e-14 1.0432937e-15 -1.466958e-15) triclinic box = (-2.4440357e-06 -2.4440357e-06 -2.4440357e-06) to (6.0102186 6.0102186 6.0102186) with tilt (-1.953012e-14 1.0435558e-15 -1.466958e-15) triclinic box = (-2.4440357e-06 -2.4440357e-06 -2.4440357e-06) to (6.0102186 6.0102186 6.0102186) with tilt (-1.953012e-14 1.0435558e-15 -1.4673265e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18264159 estimated absolute RMS force accuracy = 1.6425038e-05 estimated relative force accuracy = 1.1406557e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0015096797 -12.052964 1029427.4 1029427.5 1029427.5 0.0098177814 0.019539198 0.018337538 -12.052964 1029427.4 1029427.5 1029427.5 0.0098177814 0.019539198 0.018337538 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40900 ave 40900 max 40900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40900 Ave neighs/atom = 2045 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4446496e-06 -2.4440357e-06 -2.4440357e-06) to (6.0117283 6.0102186 6.0102186) with tilt (-1.953012e-14 1.0435558e-15 -1.4673265e-15) triclinic box = (-2.4446496e-06 -2.4446496e-06 -2.4440357e-06) to (6.0117283 6.0117283 6.0102186) with tilt (-1.953012e-14 1.0435558e-15 -1.4673265e-15) triclinic box = (-2.4446496e-06 -2.4446496e-06 -2.4446496e-06) to (6.0117283 6.0117283 6.0117283) with tilt (-1.953012e-14 1.0435558e-15 -1.4673265e-15) triclinic box = (-2.4446496e-06 -2.4446496e-06 -2.4446496e-06) to (6.0117283 6.0117283 6.0117283) with tilt (-1.9535026e-14 1.0435558e-15 -1.4673265e-15) triclinic box = (-2.4446496e-06 -2.4446496e-06 -2.4446496e-06) to (6.0117283 6.0117283 6.0117283) with tilt (-1.9535026e-14 1.043818e-15 -1.4673265e-15) triclinic box = (-2.4446496e-06 -2.4446496e-06 -2.4446496e-06) to (6.0117283 6.0117283 6.0117283) with tilt (-1.9535026e-14 1.043818e-15 -1.4676951e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18263901 estimated absolute RMS force accuracy = 1.6423606e-05 estimated relative force accuracy = 1.1405563e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0015208692 -12.050686 1027427.8 1027427.8 1027427.7 0.0093125856 0.0022519654 0.028397911 -12.050686 1027427.8 1027427.8 1027427.7 0.0093125856 0.0022519654 0.028397911 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40876 ave 40876 max 40876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40876 Ave neighs/atom = 2043.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4452635e-06 -2.4446496e-06 -2.4446496e-06) to (6.0132381 6.0117283 6.0117283) with tilt (-1.9535026e-14 1.043818e-15 -1.4676951e-15) triclinic box = (-2.4452635e-06 -2.4452635e-06 -2.4446496e-06) to (6.0132381 6.0132381 6.0117283) with tilt (-1.9535026e-14 1.043818e-15 -1.4676951e-15) triclinic box = (-2.4452635e-06 -2.4452635e-06 -2.4452635e-06) to (6.0132381 6.0132381 6.0132381) with tilt (-1.9535026e-14 1.043818e-15 -1.4676951e-15) triclinic box = (-2.4452635e-06 -2.4452635e-06 -2.4452635e-06) to (6.0132381 6.0132381 6.0132381) with tilt (-1.9539932e-14 1.043818e-15 -1.4676951e-15) triclinic box = (-2.4452635e-06 -2.4452635e-06 -2.4452635e-06) to (6.0132381 6.0132381 6.0132381) with tilt (-1.9539932e-14 1.0440801e-15 -1.4676951e-15) triclinic box = (-2.4452635e-06 -2.4452635e-06 -2.4452635e-06) to (6.0132381 6.0132381 6.0132381) with tilt (-1.9539932e-14 1.0440801e-15 -1.4680637e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18263643 estimated absolute RMS force accuracy = 1.6422176e-05 estimated relative force accuracy = 1.140457e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0015312553 -12.048405 1025432.1 1025432.1 1025432.1 0.020568662 0.011592519 0.01228684 -12.048405 1025432.1 1025432.1 1025432.1 0.020568662 0.011592519 0.01228684 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4458774e-06 -2.4452635e-06 -2.4452635e-06) to (6.0147478 6.0132381 6.0132381) with tilt (-1.9539932e-14 1.0440801e-15 -1.4680637e-15) triclinic box = (-2.4458774e-06 -2.4458774e-06 -2.4452635e-06) to (6.0147478 6.0147478 6.0132381) with tilt (-1.9539932e-14 1.0440801e-15 -1.4680637e-15) triclinic box = (-2.4458774e-06 -2.4458774e-06 -2.4458774e-06) to (6.0147478 6.0147478 6.0147478) with tilt (-1.9539932e-14 1.0440801e-15 -1.4680637e-15) triclinic box = (-2.4458774e-06 -2.4458774e-06 -2.4458774e-06) to (6.0147478 6.0147478 6.0147478) with tilt (-1.9544838e-14 1.0440801e-15 -1.4680637e-15) triclinic box = (-2.4458774e-06 -2.4458774e-06 -2.4458774e-06) to (6.0147478 6.0147478 6.0147478) with tilt (-1.9544838e-14 1.0443422e-15 -1.4680637e-15) triclinic box = (-2.4458774e-06 -2.4458774e-06 -2.4458774e-06) to (6.0147478 6.0147478 6.0147478) with tilt (-1.9544838e-14 1.0443422e-15 -1.4684323e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18263386 estimated absolute RMS force accuracy = 1.6420747e-05 estimated relative force accuracy = 1.1403578e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0015414503 -12.046128 1023439.5 1023439.4 1023439.5 -0.065611479 -0.012647836 -0.062357067 -12.046128 1023439.5 1023439.4 1023439.5 -0.065611479 -0.012647836 -0.062357067 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4464914e-06 -2.4458774e-06 -2.4458774e-06) to (6.0162575 6.0147478 6.0147478) with tilt (-1.9544838e-14 1.0443422e-15 -1.4684323e-15) triclinic box = (-2.4464914e-06 -2.4464914e-06 -2.4458774e-06) to (6.0162575 6.0162575 6.0147478) with tilt (-1.9544838e-14 1.0443422e-15 -1.4684323e-15) triclinic box = (-2.4464914e-06 -2.4464914e-06 -2.4464914e-06) to (6.0162575 6.0162575 6.0162575) with tilt (-1.9544838e-14 1.0443422e-15 -1.4684323e-15) triclinic box = (-2.4464914e-06 -2.4464914e-06 -2.4464914e-06) to (6.0162575 6.0162575 6.0162575) with tilt (-1.9549743e-14 1.0443422e-15 -1.4684323e-15) triclinic box = (-2.4464914e-06 -2.4464914e-06 -2.4464914e-06) to (6.0162575 6.0162575 6.0162575) with tilt (-1.9549743e-14 1.0446044e-15 -1.4684323e-15) triclinic box = (-2.4464914e-06 -2.4464914e-06 -2.4464914e-06) to (6.0162575 6.0162575 6.0162575) with tilt (-1.9549743e-14 1.0446044e-15 -1.4688009e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18263128 estimated absolute RMS force accuracy = 1.6419319e-05 estimated relative force accuracy = 1.1402586e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0015534757 -12.043864 1021450.9 1021450.9 1021450.9 0.017911697 0.0045207092 0.044346934 -12.043864 1021450.9 1021450.9 1021450.9 0.017911697 0.0045207092 0.044346934 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4471053e-06 -2.4464914e-06 -2.4464914e-06) to (6.0177672 6.0162575 6.0162575) with tilt (-1.9549743e-14 1.0446044e-15 -1.4688009e-15) triclinic box = (-2.4471053e-06 -2.4471053e-06 -2.4464914e-06) to (6.0177672 6.0177672 6.0162575) with tilt (-1.9549743e-14 1.0446044e-15 -1.4688009e-15) triclinic box = (-2.4471053e-06 -2.4471053e-06 -2.4471053e-06) to (6.0177672 6.0177672 6.0177672) with tilt (-1.9549743e-14 1.0446044e-15 -1.4688009e-15) triclinic box = (-2.4471053e-06 -2.4471053e-06 -2.4471053e-06) to (6.0177672 6.0177672 6.0177672) with tilt (-1.9554649e-14 1.0446044e-15 -1.4688009e-15) triclinic box = (-2.4471053e-06 -2.4471053e-06 -2.4471053e-06) to (6.0177672 6.0177672 6.0177672) with tilt (-1.9554649e-14 1.0448665e-15 -1.4688009e-15) triclinic box = (-2.4471053e-06 -2.4471053e-06 -2.4471053e-06) to (6.0177672 6.0177672 6.0177672) with tilt (-1.9554649e-14 1.0448665e-15 -1.4691695e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1826287 estimated absolute RMS force accuracy = 1.6417893e-05 estimated relative force accuracy = 1.1401596e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0015645097 -12.041574 1019468.5 1019468.5 1019468.5 -0.0015963585 0.02268967 0.012500112 -12.041574 1019468.5 1019468.5 1019468.5 -0.0015963585 0.02268967 0.012500112 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4477192e-06 -2.4471053e-06 -2.4471053e-06) to (6.019277 6.0177672 6.0177672) with tilt (-1.9554649e-14 1.0448665e-15 -1.4691695e-15) triclinic box = (-2.4477192e-06 -2.4477192e-06 -2.4471053e-06) to (6.019277 6.019277 6.0177672) with tilt (-1.9554649e-14 1.0448665e-15 -1.4691695e-15) triclinic box = (-2.4477192e-06 -2.4477192e-06 -2.4477192e-06) to (6.019277 6.019277 6.019277) with tilt (-1.9554649e-14 1.0448665e-15 -1.4691695e-15) triclinic box = (-2.4477192e-06 -2.4477192e-06 -2.4477192e-06) to (6.019277 6.019277 6.019277) with tilt (-1.9559555e-14 1.0448665e-15 -1.4691695e-15) triclinic box = (-2.4477192e-06 -2.4477192e-06 -2.4477192e-06) to (6.019277 6.019277 6.019277) with tilt (-1.9559555e-14 1.0451286e-15 -1.4691695e-15) triclinic box = (-2.4477192e-06 -2.4477192e-06 -2.4477192e-06) to (6.019277 6.019277 6.019277) with tilt (-1.9559555e-14 1.0451286e-15 -1.469538e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18262613 estimated absolute RMS force accuracy = 1.6416468e-05 estimated relative force accuracy = 1.1400606e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.00157345 -12.039301 1017488.1 1017488.2 1017488.2 0.0037005988 0.026593839 0.019828926 -12.039301 1017488.1 1017488.2 1017488.2 0.0037005988 0.026593839 0.019828926 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4483331e-06 -2.4477192e-06 -2.4477192e-06) to (6.0207867 6.019277 6.019277) with tilt (-1.9559555e-14 1.0451286e-15 -1.469538e-15) triclinic box = (-2.4483331e-06 -2.4483331e-06 -2.4477192e-06) to (6.0207867 6.0207867 6.019277) with tilt (-1.9559555e-14 1.0451286e-15 -1.469538e-15) triclinic box = (-2.4483331e-06 -2.4483331e-06 -2.4483331e-06) to (6.0207867 6.0207867 6.0207867) with tilt (-1.9559555e-14 1.0451286e-15 -1.469538e-15) triclinic box = (-2.4483331e-06 -2.4483331e-06 -2.4483331e-06) to (6.0207867 6.0207867 6.0207867) with tilt (-1.9564461e-14 1.0451286e-15 -1.469538e-15) triclinic box = (-2.4483331e-06 -2.4483331e-06 -2.4483331e-06) to (6.0207867 6.0207867 6.0207867) with tilt (-1.9564461e-14 1.0453908e-15 -1.469538e-15) triclinic box = (-2.4483331e-06 -2.4483331e-06 -2.4483331e-06) to (6.0207867 6.0207867 6.0207867) with tilt (-1.9564461e-14 1.0453908e-15 -1.4699066e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18262355 estimated absolute RMS force accuracy = 1.6415044e-05 estimated relative force accuracy = 1.1399617e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0015857009 -12.03704 1015510.8 1015510.8 1015510.8 -0.014081221 -0.0094762118 0.022080875 -12.03704 1015510.8 1015510.8 1015510.8 -0.014081221 -0.0094762118 0.022080875 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4489471e-06 -2.4483331e-06 -2.4483331e-06) to (6.0222964 6.0207867 6.0207867) with tilt (-1.9564461e-14 1.0453908e-15 -1.4699066e-15) triclinic box = (-2.4489471e-06 -2.4489471e-06 -2.4483331e-06) to (6.0222964 6.0222964 6.0207867) with tilt (-1.9564461e-14 1.0453908e-15 -1.4699066e-15) triclinic box = (-2.4489471e-06 -2.4489471e-06 -2.4489471e-06) to (6.0222964 6.0222964 6.0222964) with tilt (-1.9564461e-14 1.0453908e-15 -1.4699066e-15) triclinic box = (-2.4489471e-06 -2.4489471e-06 -2.4489471e-06) to (6.0222964 6.0222964 6.0222964) with tilt (-1.9569367e-14 1.0453908e-15 -1.4699066e-15) triclinic box = (-2.4489471e-06 -2.4489471e-06 -2.4489471e-06) to (6.0222964 6.0222964 6.0222964) with tilt (-1.9569367e-14 1.0456529e-15 -1.4699066e-15) triclinic box = (-2.4489471e-06 -2.4489471e-06 -2.4489471e-06) to (6.0222964 6.0222964 6.0222964) with tilt (-1.9569367e-14 1.0456529e-15 -1.4702752e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18262098 estimated absolute RMS force accuracy = 1.6413622e-05 estimated relative force accuracy = 1.139863e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0015973437 -12.034743 1013541.7 1013541.7 1013541.6 0.024825958 -0.0046585332 -0.0046147001 -12.034743 1013541.7 1013541.7 1013541.6 0.024825958 -0.0046585332 -0.0046147001 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40804 Ave neighs/atom = 2040.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.449561e-06 -2.4489471e-06 -2.4489471e-06) to (6.0238061 6.0222964 6.0222964) with tilt (-1.9569367e-14 1.0456529e-15 -1.4702752e-15) triclinic box = (-2.449561e-06 -2.449561e-06 -2.4489471e-06) to (6.0238061 6.0238061 6.0222964) with tilt (-1.9569367e-14 1.0456529e-15 -1.4702752e-15) triclinic box = (-2.449561e-06 -2.449561e-06 -2.449561e-06) to (6.0238061 6.0238061 6.0238061) with tilt (-1.9569367e-14 1.0456529e-15 -1.4702752e-15) triclinic box = (-2.449561e-06 -2.449561e-06 -2.449561e-06) to (6.0238061 6.0238061 6.0238061) with tilt (-1.9574273e-14 1.0456529e-15 -1.4702752e-15) triclinic box = (-2.449561e-06 -2.449561e-06 -2.449561e-06) to (6.0238061 6.0238061 6.0238061) with tilt (-1.9574273e-14 1.045915e-15 -1.4702752e-15) triclinic box = (-2.449561e-06 -2.449561e-06 -2.449561e-06) to (6.0238061 6.0238061 6.0238061) with tilt (-1.9574273e-14 1.045915e-15 -1.4706438e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18261841 estimated absolute RMS force accuracy = 1.6412201e-05 estimated relative force accuracy = 1.1397643e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016080569 -12.032469 1011573.1 1011573 1011573.1 0.0056805089 0.011247325 0.01269856 -12.032469 1011573.1 1011573 1011573.1 0.0056805089 0.011247325 0.01269856 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4501749e-06 -2.449561e-06 -2.449561e-06) to (6.0253159 6.0238061 6.0238061) with tilt (-1.9574273e-14 1.045915e-15 -1.4706438e-15) triclinic box = (-2.4501749e-06 -2.4501749e-06 -2.449561e-06) to (6.0253159 6.0253159 6.0238061) with tilt (-1.9574273e-14 1.045915e-15 -1.4706438e-15) triclinic box = (-2.4501749e-06 -2.4501749e-06 -2.4501749e-06) to (6.0253159 6.0253159 6.0253159) with tilt (-1.9574273e-14 1.045915e-15 -1.4706438e-15) triclinic box = (-2.4501749e-06 -2.4501749e-06 -2.4501749e-06) to (6.0253159 6.0253159 6.0253159) with tilt (-1.9579178e-14 1.045915e-15 -1.4706438e-15) triclinic box = (-2.4501749e-06 -2.4501749e-06 -2.4501749e-06) to (6.0253159 6.0253159 6.0253159) with tilt (-1.9579178e-14 1.0461772e-15 -1.4706438e-15) triclinic box = (-2.4501749e-06 -2.4501749e-06 -2.4501749e-06) to (6.0253159 6.0253159 6.0253159) with tilt (-1.9579178e-14 1.0461772e-15 -1.4710124e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18261583 estimated absolute RMS force accuracy = 1.6410781e-05 estimated relative force accuracy = 1.1396657e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016169356 -12.030198 1009608.6 1009608.6 1009608.6 0.020713183 0.012779838 -0.011452481 -12.030198 1009608.6 1009608.6 1009608.6 0.020713183 0.012779838 -0.011452481 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4507888e-06 -2.4501749e-06 -2.4501749e-06) to (6.0268256 6.0253159 6.0253159) with tilt (-1.9579178e-14 1.0461772e-15 -1.4710124e-15) triclinic box = (-2.4507888e-06 -2.4507888e-06 -2.4501749e-06) to (6.0268256 6.0268256 6.0253159) with tilt (-1.9579178e-14 1.0461772e-15 -1.4710124e-15) triclinic box = (-2.4507888e-06 -2.4507888e-06 -2.4507888e-06) to (6.0268256 6.0268256 6.0268256) with tilt (-1.9579178e-14 1.0461772e-15 -1.4710124e-15) triclinic box = (-2.4507888e-06 -2.4507888e-06 -2.4507888e-06) to (6.0268256 6.0268256 6.0268256) with tilt (-1.9584084e-14 1.0461772e-15 -1.4710124e-15) triclinic box = (-2.4507888e-06 -2.4507888e-06 -2.4507888e-06) to (6.0268256 6.0268256 6.0268256) with tilt (-1.9584084e-14 1.0464393e-15 -1.4710124e-15) triclinic box = (-2.4507888e-06 -2.4507888e-06 -2.4507888e-06) to (6.0268256 6.0268256 6.0268256) with tilt (-1.9584084e-14 1.0464393e-15 -1.4713809e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18261326 estimated absolute RMS force accuracy = 1.6409363e-05 estimated relative force accuracy = 1.1395672e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016310663 -12.02792 1007649.6 1007649.6 1007649.6 -0.013552112 0.0051404224 -0.023421937 -12.02792 1007649.6 1007649.6 1007649.6 -0.013552112 0.0051404224 -0.023421937 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4514028e-06 -2.4507888e-06 -2.4507888e-06) to (6.0283353 6.0268256 6.0268256) with tilt (-1.9584084e-14 1.0464393e-15 -1.4713809e-15) triclinic box = (-2.4514028e-06 -2.4514028e-06 -2.4507888e-06) to (6.0283353 6.0283353 6.0268256) with tilt (-1.9584084e-14 1.0464393e-15 -1.4713809e-15) triclinic box = (-2.4514028e-06 -2.4514028e-06 -2.4514028e-06) to (6.0283353 6.0283353 6.0283353) with tilt (-1.9584084e-14 1.0464393e-15 -1.4713809e-15) triclinic box = (-2.4514028e-06 -2.4514028e-06 -2.4514028e-06) to (6.0283353 6.0283353 6.0283353) with tilt (-1.958899e-14 1.0464393e-15 -1.4713809e-15) triclinic box = (-2.4514028e-06 -2.4514028e-06 -2.4514028e-06) to (6.0283353 6.0283353 6.0283353) with tilt (-1.958899e-14 1.0467014e-15 -1.4713809e-15) triclinic box = (-2.4514028e-06 -2.4514028e-06 -2.4514028e-06) to (6.0283353 6.0283353 6.0283353) with tilt (-1.958899e-14 1.0467014e-15 -1.4717495e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18261069 estimated absolute RMS force accuracy = 1.6407945e-05 estimated relative force accuracy = 1.1394688e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016413493 -12.025631 1005696.9 1005696.9 1005696.9 -0.0072441102 0.018974462 0.0019832104 -12.025631 1005696.9 1005696.9 1005696.9 -0.0072441102 0.018974462 0.0019832104 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4520167e-06 -2.4514028e-06 -2.4514028e-06) to (6.029845 6.0283353 6.0283353) with tilt (-1.958899e-14 1.0467014e-15 -1.4717495e-15) triclinic box = (-2.4520167e-06 -2.4520167e-06 -2.4514028e-06) to (6.029845 6.029845 6.0283353) with tilt (-1.958899e-14 1.0467014e-15 -1.4717495e-15) triclinic box = (-2.4520167e-06 -2.4520167e-06 -2.4520167e-06) to (6.029845 6.029845 6.029845) with tilt (-1.958899e-14 1.0467014e-15 -1.4717495e-15) triclinic box = (-2.4520167e-06 -2.4520167e-06 -2.4520167e-06) to (6.029845 6.029845 6.029845) with tilt (-1.9593896e-14 1.0467014e-15 -1.4717495e-15) triclinic box = (-2.4520167e-06 -2.4520167e-06 -2.4520167e-06) to (6.029845 6.029845 6.029845) with tilt (-1.9593896e-14 1.0469636e-15 -1.4717495e-15) triclinic box = (-2.4520167e-06 -2.4520167e-06 -2.4520167e-06) to (6.029845 6.029845 6.029845) with tilt (-1.9593896e-14 1.0469636e-15 -1.4721181e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18260812 estimated absolute RMS force accuracy = 1.640653e-05 estimated relative force accuracy = 1.1393704e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016497104 -12.023361 1003744.6 1003744.7 1003744.6 0.0088238374 -0.015028792 0.0066527865 -12.023361 1003744.6 1003744.7 1003744.6 0.0088238374 -0.015028792 0.0066527865 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4526306e-06 -2.4520167e-06 -2.4520167e-06) to (6.0313548 6.029845 6.029845) with tilt (-1.9593896e-14 1.0469636e-15 -1.4721181e-15) triclinic box = (-2.4526306e-06 -2.4526306e-06 -2.4520167e-06) to (6.0313548 6.0313548 6.029845) with tilt (-1.9593896e-14 1.0469636e-15 -1.4721181e-15) triclinic box = (-2.4526306e-06 -2.4526306e-06 -2.4526306e-06) to (6.0313548 6.0313548 6.0313548) with tilt (-1.9593896e-14 1.0469636e-15 -1.4721181e-15) triclinic box = (-2.4526306e-06 -2.4526306e-06 -2.4526306e-06) to (6.0313548 6.0313548 6.0313548) with tilt (-1.9598802e-14 1.0469636e-15 -1.4721181e-15) triclinic box = (-2.4526306e-06 -2.4526306e-06 -2.4526306e-06) to (6.0313548 6.0313548 6.0313548) with tilt (-1.9598802e-14 1.0472257e-15 -1.4721181e-15) triclinic box = (-2.4526306e-06 -2.4526306e-06 -2.4526306e-06) to (6.0313548 6.0313548 6.0313548) with tilt (-1.9598802e-14 1.0472257e-15 -1.4724867e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18260555 estimated absolute RMS force accuracy = 1.6405115e-05 estimated relative force accuracy = 1.1392722e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016633667 -12.021094 1001789.8 1001789.8 1001789.8 -0.0045086184 0.0027576442 0.017153706 -12.021094 1001789.8 1001789.8 1001789.8 -0.0045086184 0.0027576442 0.017153706 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40708 ave 40708 max 40708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40708 Ave neighs/atom = 2035.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4532445e-06 -2.4526306e-06 -2.4526306e-06) to (6.0328645 6.0313548 6.0313548) with tilt (-1.9598802e-14 1.0472257e-15 -1.4724867e-15) triclinic box = (-2.4532445e-06 -2.4532445e-06 -2.4526306e-06) to (6.0328645 6.0328645 6.0313548) with tilt (-1.9598802e-14 1.0472257e-15 -1.4724867e-15) triclinic box = (-2.4532445e-06 -2.4532445e-06 -2.4532445e-06) to (6.0328645 6.0328645 6.0328645) with tilt (-1.9598802e-14 1.0472257e-15 -1.4724867e-15) triclinic box = (-2.4532445e-06 -2.4532445e-06 -2.4532445e-06) to (6.0328645 6.0328645 6.0328645) with tilt (-1.9603708e-14 1.0472257e-15 -1.4724867e-15) triclinic box = (-2.4532445e-06 -2.4532445e-06 -2.4532445e-06) to (6.0328645 6.0328645 6.0328645) with tilt (-1.9603708e-14 1.0474879e-15 -1.4724867e-15) triclinic box = (-2.4532445e-06 -2.4532445e-06 -2.4532445e-06) to (6.0328645 6.0328645 6.0328645) with tilt (-1.9603708e-14 1.0474879e-15 -1.4728553e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18260298 estimated absolute RMS force accuracy = 1.6403702e-05 estimated relative force accuracy = 1.139174e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016732188 -12.018804 999848.83 999848.82 999848.83 0.016257182 -0.031780709 0.010675329 -12.018804 999848.83 999848.82 999848.83 0.016257182 -0.031780709 0.010675329 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40660 ave 40660 max 40660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40660 Ave neighs/atom = 2033 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4538585e-06 -2.4532445e-06 -2.4532445e-06) to (6.0343742 6.0328645 6.0328645) with tilt (-1.9603708e-14 1.0474879e-15 -1.4728553e-15) triclinic box = (-2.4538585e-06 -2.4538585e-06 -2.4532445e-06) to (6.0343742 6.0343742 6.0328645) with tilt (-1.9603708e-14 1.0474879e-15 -1.4728553e-15) triclinic box = (-2.4538585e-06 -2.4538585e-06 -2.4538585e-06) to (6.0343742 6.0343742 6.0343742) with tilt (-1.9603708e-14 1.0474879e-15 -1.4728553e-15) triclinic box = (-2.4538585e-06 -2.4538585e-06 -2.4538585e-06) to (6.0343742 6.0343742 6.0343742) with tilt (-1.9608613e-14 1.0474879e-15 -1.4728553e-15) triclinic box = (-2.4538585e-06 -2.4538585e-06 -2.4538585e-06) to (6.0343742 6.0343742 6.0343742) with tilt (-1.9608613e-14 1.04775e-15 -1.4728553e-15) triclinic box = (-2.4538585e-06 -2.4538585e-06 -2.4538585e-06) to (6.0343742 6.0343742 6.0343742) with tilt (-1.9608613e-14 1.04775e-15 -1.4732239e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18260041 estimated absolute RMS force accuracy = 1.640229e-05 estimated relative force accuracy = 1.139076e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016830398 -12.016525 997909.21 997909.25 997909.27 0.013701903 0.026704643 0.0071347689 -12.016525 997909.21 997909.25 997909.27 0.013701903 0.026704643 0.0071347689 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40612 ave 40612 max 40612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40612 Ave neighs/atom = 2030.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4544724e-06 -2.4538585e-06 -2.4538585e-06) to (6.0358839 6.0343742 6.0343742) with tilt (-1.9608613e-14 1.04775e-15 -1.4732239e-15) triclinic box = (-2.4544724e-06 -2.4544724e-06 -2.4538585e-06) to (6.0358839 6.0358839 6.0343742) with tilt (-1.9608613e-14 1.04775e-15 -1.4732239e-15) triclinic box = (-2.4544724e-06 -2.4544724e-06 -2.4544724e-06) to (6.0358839 6.0358839 6.0358839) with tilt (-1.9608613e-14 1.04775e-15 -1.4732239e-15) triclinic box = (-2.4544724e-06 -2.4544724e-06 -2.4544724e-06) to (6.0358839 6.0358839 6.0358839) with tilt (-1.9613519e-14 1.04775e-15 -1.4732239e-15) triclinic box = (-2.4544724e-06 -2.4544724e-06 -2.4544724e-06) to (6.0358839 6.0358839 6.0358839) with tilt (-1.9613519e-14 1.0480121e-15 -1.4732239e-15) triclinic box = (-2.4544724e-06 -2.4544724e-06 -2.4544724e-06) to (6.0358839 6.0358839 6.0358839) with tilt (-1.9613519e-14 1.0480121e-15 -1.4735924e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18259784 estimated absolute RMS force accuracy = 1.6400879e-05 estimated relative force accuracy = 1.138978e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0016941106 -12.014259 995972.44 995972.44 995972.43 -0.0037860231 -0.0026803557 0.0077331116 -12.014259 995972.44 995972.44 995972.43 -0.0037860231 -0.0026803557 0.0077331116 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40612 ave 40612 max 40612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40612 Ave neighs/atom = 2030.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4550863e-06 -2.4544724e-06 -2.4544724e-06) to (6.0373937 6.0358839 6.0358839) with tilt (-1.9613519e-14 1.0480121e-15 -1.4735924e-15) triclinic box = (-2.4550863e-06 -2.4550863e-06 -2.4544724e-06) to (6.0373937 6.0373937 6.0358839) with tilt (-1.9613519e-14 1.0480121e-15 -1.4735924e-15) triclinic box = (-2.4550863e-06 -2.4550863e-06 -2.4550863e-06) to (6.0373937 6.0373937 6.0373937) with tilt (-1.9613519e-14 1.0480121e-15 -1.4735924e-15) triclinic box = (-2.4550863e-06 -2.4550863e-06 -2.4550863e-06) to (6.0373937 6.0373937 6.0373937) with tilt (-1.9618425e-14 1.0480121e-15 -1.4735924e-15) triclinic box = (-2.4550863e-06 -2.4550863e-06 -2.4550863e-06) to (6.0373937 6.0373937 6.0373937) with tilt (-1.9618425e-14 1.0482743e-15 -1.4735924e-15) triclinic box = (-2.4550863e-06 -2.4550863e-06 -2.4550863e-06) to (6.0373937 6.0373937 6.0373937) with tilt (-1.9618425e-14 1.0482743e-15 -1.473961e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18259527 estimated absolute RMS force accuracy = 1.639947e-05 estimated relative force accuracy = 1.1388801e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0017047562 -12.011968 994042.57 994042.55 994042.54 0.0015719198 -0.01743486 0.0071496711 -12.011968 994042.57 994042.55 994042.54 0.0015719198 -0.01743486 0.0071496711 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40612 ave 40612 max 40612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40612 Ave neighs/atom = 2030.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4557002e-06 -2.4550863e-06 -2.4550863e-06) to (6.0389034 6.0373937 6.0373937) with tilt (-1.9618425e-14 1.0482743e-15 -1.473961e-15) triclinic box = (-2.4557002e-06 -2.4557002e-06 -2.4550863e-06) to (6.0389034 6.0389034 6.0373937) with tilt (-1.9618425e-14 1.0482743e-15 -1.473961e-15) triclinic box = (-2.4557002e-06 -2.4557002e-06 -2.4557002e-06) to (6.0389034 6.0389034 6.0389034) with tilt (-1.9618425e-14 1.0482743e-15 -1.473961e-15) triclinic box = (-2.4557002e-06 -2.4557002e-06 -2.4557002e-06) to (6.0389034 6.0389034 6.0389034) with tilt (-1.9623331e-14 1.0482743e-15 -1.473961e-15) triclinic box = (-2.4557002e-06 -2.4557002e-06 -2.4557002e-06) to (6.0389034 6.0389034 6.0389034) with tilt (-1.9623331e-14 1.0485364e-15 -1.473961e-15) triclinic box = (-2.4557002e-06 -2.4557002e-06 -2.4557002e-06) to (6.0389034 6.0389034 6.0389034) with tilt (-1.9623331e-14 1.0485364e-15 -1.4743296e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1825927 estimated absolute RMS force accuracy = 1.6398062e-05 estimated relative force accuracy = 1.1387823e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0017160031 -12.009687 992116.45 992116.47 992116.45 -0.0019336933 -0.0077433234 -0.0094380026 -12.009687 992116.45 992116.47 992116.45 -0.0019336933 -0.0077433234 -0.0094380026 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4563142e-06 -2.4557002e-06 -2.4557002e-06) to (6.0404131 6.0389034 6.0389034) with tilt (-1.9623331e-14 1.0485364e-15 -1.4743296e-15) triclinic box = (-2.4563142e-06 -2.4563142e-06 -2.4557002e-06) to (6.0404131 6.0404131 6.0389034) with tilt (-1.9623331e-14 1.0485364e-15 -1.4743296e-15) triclinic box = (-2.4563142e-06 -2.4563142e-06 -2.4563142e-06) to (6.0404131 6.0404131 6.0404131) with tilt (-1.9623331e-14 1.0485364e-15 -1.4743296e-15) triclinic box = (-2.4563142e-06 -2.4563142e-06 -2.4563142e-06) to (6.0404131 6.0404131 6.0404131) with tilt (-1.9628237e-14 1.0485364e-15 -1.4743296e-15) triclinic box = (-2.4563142e-06 -2.4563142e-06 -2.4563142e-06) to (6.0404131 6.0404131 6.0404131) with tilt (-1.9628237e-14 1.0487985e-15 -1.4743296e-15) triclinic box = (-2.4563142e-06 -2.4563142e-06 -2.4563142e-06) to (6.0404131 6.0404131 6.0404131) with tilt (-1.9628237e-14 1.0487985e-15 -1.4746982e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18259014 estimated absolute RMS force accuracy = 1.6396655e-05 estimated relative force accuracy = 1.1386846e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.001727163 -12.007416 990192.06 990192.05 990192.07 0.0087006694 0.023197304 0.012824616 -12.007416 990192.06 990192.05 990192.07 0.0087006694 0.023197304 0.012824616 Loop time of 6.41e-07 on 1 procs for 0 steps with 20 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4569281e-06 -2.4563142e-06 -2.4563142e-06) to (6.0419229 6.0404131 6.0404131) with tilt (-1.9628237e-14 1.0487985e-15 -1.4746982e-15) triclinic box = (-2.4569281e-06 -2.4569281e-06 -2.4563142e-06) to (6.0419229 6.0419229 6.0404131) with tilt (-1.9628237e-14 1.0487985e-15 -1.4746982e-15) triclinic box = (-2.4569281e-06 -2.4569281e-06 -2.4569281e-06) to (6.0419229 6.0419229 6.0419229) with tilt (-1.9628237e-14 1.0487985e-15 -1.4746982e-15) triclinic box = (-2.4569281e-06 -2.4569281e-06 -2.4569281e-06) to (6.0419229 6.0419229 6.0419229) with tilt (-1.9633143e-14 1.0487985e-15 -1.4746982e-15) triclinic box = (-2.4569281e-06 -2.4569281e-06 -2.4569281e-06) to (6.0419229 6.0419229 6.0419229) with tilt (-1.9633143e-14 1.0490607e-15 -1.4746982e-15) triclinic box = (-2.4569281e-06 -2.4569281e-06 -2.4569281e-06) to (6.0419229 6.0419229 6.0419229) with tilt (-1.9633143e-14 1.0490607e-15 -1.4750668e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18258757 estimated absolute RMS force accuracy = 1.6395249e-05 estimated relative force accuracy = 1.138587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0017366514 -12.00514 988270.28 988270.27 988270.33 0.033147525 0.026059018 0.019837008 -12.00514 988270.28 988270.27 988270.33 0.033147525 0.026059018 0.019837008 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.457542e-06 -2.4569281e-06 -2.4569281e-06) to (6.0434326 6.0419229 6.0419229) with tilt (-1.9633143e-14 1.0490607e-15 -1.4750668e-15) triclinic box = (-2.457542e-06 -2.457542e-06 -2.4569281e-06) to (6.0434326 6.0434326 6.0419229) with tilt (-1.9633143e-14 1.0490607e-15 -1.4750668e-15) triclinic box = (-2.457542e-06 -2.457542e-06 -2.457542e-06) to (6.0434326 6.0434326 6.0434326) with tilt (-1.9633143e-14 1.0490607e-15 -1.4750668e-15) triclinic box = (-2.457542e-06 -2.457542e-06 -2.457542e-06) to (6.0434326 6.0434326 6.0434326) with tilt (-1.9638048e-14 1.0490607e-15 -1.4750668e-15) triclinic box = (-2.457542e-06 -2.457542e-06 -2.457542e-06) to (6.0434326 6.0434326 6.0434326) with tilt (-1.9638048e-14 1.0493228e-15 -1.4750668e-15) triclinic box = (-2.457542e-06 -2.457542e-06 -2.457542e-06) to (6.0434326 6.0434326 6.0434326) with tilt (-1.9638048e-14 1.0493228e-15 -1.4754354e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182585 estimated absolute RMS force accuracy = 1.6393845e-05 estimated relative force accuracy = 1.1384895e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0017477015 -12.00285 986358.28 986358.24 986358.2 -0.010429055 -0.019035554 0.016184582 -12.00285 986358.28 986358.24 986358.2 -0.010429055 -0.019035554 0.016184582 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4581559e-06 -2.457542e-06 -2.457542e-06) to (6.0449423 6.0434326 6.0434326) with tilt (-1.9638048e-14 1.0493228e-15 -1.4754354e-15) triclinic box = (-2.4581559e-06 -2.4581559e-06 -2.457542e-06) to (6.0449423 6.0449423 6.0434326) with tilt (-1.9638048e-14 1.0493228e-15 -1.4754354e-15) triclinic box = (-2.4581559e-06 -2.4581559e-06 -2.4581559e-06) to (6.0449423 6.0449423 6.0449423) with tilt (-1.9638048e-14 1.0493228e-15 -1.4754354e-15) triclinic box = (-2.4581559e-06 -2.4581559e-06 -2.4581559e-06) to (6.0449423 6.0449423 6.0449423) with tilt (-1.9642954e-14 1.0493228e-15 -1.4754354e-15) triclinic box = (-2.4581559e-06 -2.4581559e-06 -2.4581559e-06) to (6.0449423 6.0449423 6.0449423) with tilt (-1.9642954e-14 1.0495849e-15 -1.4754354e-15) triclinic box = (-2.4581559e-06 -2.4581559e-06 -2.4581559e-06) to (6.0449423 6.0449423 6.0449423) with tilt (-1.9642954e-14 1.0495849e-15 -1.4758039e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18258244 estimated absolute RMS force accuracy = 1.6392442e-05 estimated relative force accuracy = 1.1383921e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0017581998 -12.000575 984446.4 984446.4 984446.41 0.015869029 -0.0055673118 -0.0049905757 -12.000575 984446.4 984446.4 984446.41 0.015869029 -0.0055673118 -0.0049905757 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4587699e-06 -2.4581559e-06 -2.4581559e-06) to (6.046452 6.0449423 6.0449423) with tilt (-1.9642954e-14 1.0495849e-15 -1.4758039e-15) triclinic box = (-2.4587699e-06 -2.4587699e-06 -2.4581559e-06) to (6.046452 6.046452 6.0449423) with tilt (-1.9642954e-14 1.0495849e-15 -1.4758039e-15) triclinic box = (-2.4587699e-06 -2.4587699e-06 -2.4587699e-06) to (6.046452 6.046452 6.046452) with tilt (-1.9642954e-14 1.0495849e-15 -1.4758039e-15) triclinic box = (-2.4587699e-06 -2.4587699e-06 -2.4587699e-06) to (6.046452 6.046452 6.046452) with tilt (-1.964786e-14 1.0495849e-15 -1.4758039e-15) triclinic box = (-2.4587699e-06 -2.4587699e-06 -2.4587699e-06) to (6.046452 6.046452 6.046452) with tilt (-1.964786e-14 1.0498471e-15 -1.4758039e-15) triclinic box = (-2.4587699e-06 -2.4587699e-06 -2.4587699e-06) to (6.046452 6.046452 6.046452) with tilt (-1.964786e-14 1.0498471e-15 -1.4761725e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18257987 estimated absolute RMS force accuracy = 1.639104e-05 estimated relative force accuracy = 1.1382947e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0017684275 -11.998302 982538.12 982538.11 982538.11 -0.007759402 -0.01458705 -0.038420614 -11.998302 982538.12 982538.11 982538.11 -0.007759402 -0.01458705 -0.038420614 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4593838e-06 -2.4587699e-06 -2.4587699e-06) to (6.0479618 6.046452 6.046452) with tilt (-1.964786e-14 1.0498471e-15 -1.4761725e-15) triclinic box = (-2.4593838e-06 -2.4593838e-06 -2.4587699e-06) to (6.0479618 6.0479618 6.046452) with tilt (-1.964786e-14 1.0498471e-15 -1.4761725e-15) triclinic box = (-2.4593838e-06 -2.4593838e-06 -2.4593838e-06) to (6.0479618 6.0479618 6.0479618) with tilt (-1.964786e-14 1.0498471e-15 -1.4761725e-15) triclinic box = (-2.4593838e-06 -2.4593838e-06 -2.4593838e-06) to (6.0479618 6.0479618 6.0479618) with tilt (-1.9652766e-14 1.0498471e-15 -1.4761725e-15) triclinic box = (-2.4593838e-06 -2.4593838e-06 -2.4593838e-06) to (6.0479618 6.0479618 6.0479618) with tilt (-1.9652766e-14 1.0501092e-15 -1.4761725e-15) triclinic box = (-2.4593838e-06 -2.4593838e-06 -2.4593838e-06) to (6.0479618 6.0479618 6.0479618) with tilt (-1.9652766e-14 1.0501092e-15 -1.4765411e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18257731 estimated absolute RMS force accuracy = 1.638964e-05 estimated relative force accuracy = 1.1381975e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0017792354 -11.996011 980636.42 980636.41 980636.46 0.020022198 0.020363569 0.018136383 -11.996011 980636.42 980636.41 980636.46 0.020022198 0.020363569 0.018136383 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4599977e-06 -2.4593838e-06 -2.4593838e-06) to (6.0494715 6.0479618 6.0479618) with tilt (-1.9652766e-14 1.0501092e-15 -1.4765411e-15) triclinic box = (-2.4599977e-06 -2.4599977e-06 -2.4593838e-06) to (6.0494715 6.0494715 6.0479618) with tilt (-1.9652766e-14 1.0501092e-15 -1.4765411e-15) triclinic box = (-2.4599977e-06 -2.4599977e-06 -2.4599977e-06) to (6.0494715 6.0494715 6.0494715) with tilt (-1.9652766e-14 1.0501092e-15 -1.4765411e-15) triclinic box = (-2.4599977e-06 -2.4599977e-06 -2.4599977e-06) to (6.0494715 6.0494715 6.0494715) with tilt (-1.9657672e-14 1.0501092e-15 -1.4765411e-15) triclinic box = (-2.4599977e-06 -2.4599977e-06 -2.4599977e-06) to (6.0494715 6.0494715 6.0494715) with tilt (-1.9657672e-14 1.0503713e-15 -1.4765411e-15) triclinic box = (-2.4599977e-06 -2.4599977e-06 -2.4599977e-06) to (6.0494715 6.0494715 6.0494715) with tilt (-1.9657672e-14 1.0503713e-15 -1.4769097e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18257475 estimated absolute RMS force accuracy = 1.6388241e-05 estimated relative force accuracy = 1.1381003e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0017903714 -11.993732 978737.31 978737.32 978737.33 0.020802458 0.0046965013 0.024706385 -11.993732 978737.31 978737.32 978737.33 0.020802458 0.0046965013 0.024706385 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4606116e-06 -2.4599977e-06 -2.4599977e-06) to (6.0509812 6.0494715 6.0494715) with tilt (-1.9657672e-14 1.0503713e-15 -1.4769097e-15) triclinic box = (-2.4606116e-06 -2.4606116e-06 -2.4599977e-06) to (6.0509812 6.0509812 6.0494715) with tilt (-1.9657672e-14 1.0503713e-15 -1.4769097e-15) triclinic box = (-2.4606116e-06 -2.4606116e-06 -2.4606116e-06) to (6.0509812 6.0509812 6.0509812) with tilt (-1.9657672e-14 1.0503713e-15 -1.4769097e-15) triclinic box = (-2.4606116e-06 -2.4606116e-06 -2.4606116e-06) to (6.0509812 6.0509812 6.0509812) with tilt (-1.9662578e-14 1.0503713e-15 -1.4769097e-15) triclinic box = (-2.4606116e-06 -2.4606116e-06 -2.4606116e-06) to (6.0509812 6.0509812 6.0509812) with tilt (-1.9662578e-14 1.0506335e-15 -1.4769097e-15) triclinic box = (-2.4606116e-06 -2.4606116e-06 -2.4606116e-06) to (6.0509812 6.0509812 6.0509812) with tilt (-1.9662578e-14 1.0506335e-15 -1.4772783e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18257218 estimated absolute RMS force accuracy = 1.6386843e-05 estimated relative force accuracy = 1.1380032e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018014357 -11.991451 976841.54 976841.57 976841.54 -0.0024052733 0.0086768447 0.00097944013 -11.991451 976841.54 976841.57 976841.54 -0.0024052733 0.0086768447 0.00097944013 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40132 ave 40132 max 40132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40132 Ave neighs/atom = 2006.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4612256e-06 -2.4606116e-06 -2.4606116e-06) to (6.0524909 6.0509812 6.0509812) with tilt (-1.9662578e-14 1.0506335e-15 -1.4772783e-15) triclinic box = (-2.4612256e-06 -2.4612256e-06 -2.4606116e-06) to (6.0524909 6.0524909 6.0509812) with tilt (-1.9662578e-14 1.0506335e-15 -1.4772783e-15) triclinic box = (-2.4612256e-06 -2.4612256e-06 -2.4612256e-06) to (6.0524909 6.0524909 6.0524909) with tilt (-1.9662578e-14 1.0506335e-15 -1.4772783e-15) triclinic box = (-2.4612256e-06 -2.4612256e-06 -2.4612256e-06) to (6.0524909 6.0524909 6.0524909) with tilt (-1.9667483e-14 1.0506335e-15 -1.4772783e-15) triclinic box = (-2.4612256e-06 -2.4612256e-06 -2.4612256e-06) to (6.0524909 6.0524909 6.0524909) with tilt (-1.9667483e-14 1.0508956e-15 -1.4772783e-15) triclinic box = (-2.4612256e-06 -2.4612256e-06 -2.4612256e-06) to (6.0524909 6.0524909 6.0524909) with tilt (-1.9667483e-14 1.0508956e-15 -1.4776468e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18256962 estimated absolute RMS force accuracy = 1.6385446e-05 estimated relative force accuracy = 1.1379063e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018113221 -11.989177 974949.4 974949.42 974949.42 -0.0079022915 -0.020884584 -0.0053364614 -11.989177 974949.4 974949.42 974949.42 -0.0079022915 -0.020884584 -0.0053364614 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40132 ave 40132 max 40132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40132 Ave neighs/atom = 2006.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4618395e-06 -2.4612256e-06 -2.4612256e-06) to (6.0540007 6.0524909 6.0524909) with tilt (-1.9667483e-14 1.0508956e-15 -1.4776468e-15) triclinic box = (-2.4618395e-06 -2.4618395e-06 -2.4612256e-06) to (6.0540007 6.0540007 6.0524909) with tilt (-1.9667483e-14 1.0508956e-15 -1.4776468e-15) triclinic box = (-2.4618395e-06 -2.4618395e-06 -2.4618395e-06) to (6.0540007 6.0540007 6.0540007) with tilt (-1.9667483e-14 1.0508956e-15 -1.4776468e-15) triclinic box = (-2.4618395e-06 -2.4618395e-06 -2.4618395e-06) to (6.0540007 6.0540007 6.0540007) with tilt (-1.9672389e-14 1.0508956e-15 -1.4776468e-15) triclinic box = (-2.4618395e-06 -2.4618395e-06 -2.4618395e-06) to (6.0540007 6.0540007 6.0540007) with tilt (-1.9672389e-14 1.0511577e-15 -1.4776468e-15) triclinic box = (-2.4618395e-06 -2.4618395e-06 -2.4618395e-06) to (6.0540007 6.0540007 6.0540007) with tilt (-1.9672389e-14 1.0511577e-15 -1.4780154e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18256706 estimated absolute RMS force accuracy = 1.6384051e-05 estimated relative force accuracy = 1.1378094e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018221685 -11.986887 973062.92 973062.95 973062.94 -0.0055028515 -0.017425827 -0.015249198 -11.986887 973062.92 973062.95 973062.94 -0.0055028515 -0.017425827 -0.015249198 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40132 ave 40132 max 40132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40132 Ave neighs/atom = 2006.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4624534e-06 -2.4618395e-06 -2.4618395e-06) to (6.0555104 6.0540007 6.0540007) with tilt (-1.9672389e-14 1.0511577e-15 -1.4780154e-15) triclinic box = (-2.4624534e-06 -2.4624534e-06 -2.4618395e-06) to (6.0555104 6.0555104 6.0540007) with tilt (-1.9672389e-14 1.0511577e-15 -1.4780154e-15) triclinic box = (-2.4624534e-06 -2.4624534e-06 -2.4624534e-06) to (6.0555104 6.0555104 6.0555104) with tilt (-1.9672389e-14 1.0511577e-15 -1.4780154e-15) triclinic box = (-2.4624534e-06 -2.4624534e-06 -2.4624534e-06) to (6.0555104 6.0555104 6.0555104) with tilt (-1.9677295e-14 1.0511577e-15 -1.4780154e-15) triclinic box = (-2.4624534e-06 -2.4624534e-06 -2.4624534e-06) to (6.0555104 6.0555104 6.0555104) with tilt (-1.9677295e-14 1.0514199e-15 -1.4780154e-15) triclinic box = (-2.4624534e-06 -2.4624534e-06 -2.4624534e-06) to (6.0555104 6.0555104 6.0555104) with tilt (-1.9677295e-14 1.0514199e-15 -1.478384e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1825645 estimated absolute RMS force accuracy = 1.6382657e-05 estimated relative force accuracy = 1.1377125e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018341439 -11.984604 971179.42 971179.41 971179.42 0.026465975 0.02891003 0.013769382 -11.984604 971179.42 971179.41 971179.42 0.026465975 0.02891003 0.013769382 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40132 ave 40132 max 40132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40132 Ave neighs/atom = 2006.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4630673e-06 -2.4624534e-06 -2.4624534e-06) to (6.0570201 6.0555104 6.0555104) with tilt (-1.9677295e-14 1.0514199e-15 -1.478384e-15) triclinic box = (-2.4630673e-06 -2.4630673e-06 -2.4624534e-06) to (6.0570201 6.0570201 6.0555104) with tilt (-1.9677295e-14 1.0514199e-15 -1.478384e-15) triclinic box = (-2.4630673e-06 -2.4630673e-06 -2.4630673e-06) to (6.0570201 6.0570201 6.0570201) with tilt (-1.9677295e-14 1.0514199e-15 -1.478384e-15) triclinic box = (-2.4630673e-06 -2.4630673e-06 -2.4630673e-06) to (6.0570201 6.0570201 6.0570201) with tilt (-1.9682201e-14 1.0514199e-15 -1.478384e-15) triclinic box = (-2.4630673e-06 -2.4630673e-06 -2.4630673e-06) to (6.0570201 6.0570201 6.0570201) with tilt (-1.9682201e-14 1.051682e-15 -1.478384e-15) triclinic box = (-2.4630673e-06 -2.4630673e-06 -2.4630673e-06) to (6.0570201 6.0570201 6.0570201) with tilt (-1.9682201e-14 1.051682e-15 -1.4787526e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18256194 estimated absolute RMS force accuracy = 1.6381264e-05 estimated relative force accuracy = 1.1376158e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018454854 -11.982337 969294.97 969294.95 969294.94 -0.025726148 -0.0088145613 0.0063123568 -11.982337 969294.97 969294.95 969294.94 -0.025726148 -0.0088145613 0.0063123568 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40036 ave 40036 max 40036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40036 Ave neighs/atom = 2001.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4636813e-06 -2.4630673e-06 -2.4630673e-06) to (6.0585298 6.0570201 6.0570201) with tilt (-1.9682201e-14 1.051682e-15 -1.4787526e-15) triclinic box = (-2.4636813e-06 -2.4636813e-06 -2.4630673e-06) to (6.0585298 6.0585298 6.0570201) with tilt (-1.9682201e-14 1.051682e-15 -1.4787526e-15) triclinic box = (-2.4636813e-06 -2.4636813e-06 -2.4636813e-06) to (6.0585298 6.0585298 6.0585298) with tilt (-1.9682201e-14 1.051682e-15 -1.4787526e-15) triclinic box = (-2.4636813e-06 -2.4636813e-06 -2.4636813e-06) to (6.0585298 6.0585298 6.0585298) with tilt (-1.9687107e-14 1.051682e-15 -1.4787526e-15) triclinic box = (-2.4636813e-06 -2.4636813e-06 -2.4636813e-06) to (6.0585298 6.0585298 6.0585298) with tilt (-1.9687107e-14 1.0519441e-15 -1.4787526e-15) triclinic box = (-2.4636813e-06 -2.4636813e-06 -2.4636813e-06) to (6.0585298 6.0585298 6.0585298) with tilt (-1.9687107e-14 1.0519441e-15 -1.4791212e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18255938 estimated absolute RMS force accuracy = 1.6379872e-05 estimated relative force accuracy = 1.1375192e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018558844 -11.980051 967419.88 967419.86 967419.85 0.024923551 0.00010225698 -0.005092254 -11.980051 967419.88 967419.86 967419.85 0.024923551 0.00010225698 -0.005092254 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40036 ave 40036 max 40036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40036 Ave neighs/atom = 2001.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4642952e-06 -2.4636813e-06 -2.4636813e-06) to (6.0600396 6.0585298 6.0585298) with tilt (-1.9687107e-14 1.0519441e-15 -1.4791212e-15) triclinic box = (-2.4642952e-06 -2.4642952e-06 -2.4636813e-06) to (6.0600396 6.0600396 6.0585298) with tilt (-1.9687107e-14 1.0519441e-15 -1.4791212e-15) triclinic box = (-2.4642952e-06 -2.4642952e-06 -2.4642952e-06) to (6.0600396 6.0600396 6.0600396) with tilt (-1.9687107e-14 1.0519441e-15 -1.4791212e-15) triclinic box = (-2.4642952e-06 -2.4642952e-06 -2.4642952e-06) to (6.0600396 6.0600396 6.0600396) with tilt (-1.9692013e-14 1.0519441e-15 -1.4791212e-15) triclinic box = (-2.4642952e-06 -2.4642952e-06 -2.4642952e-06) to (6.0600396 6.0600396 6.0600396) with tilt (-1.9692013e-14 1.0522063e-15 -1.4791212e-15) triclinic box = (-2.4642952e-06 -2.4642952e-06 -2.4642952e-06) to (6.0600396 6.0600396 6.0600396) with tilt (-1.9692013e-14 1.0522063e-15 -1.4794898e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18255682 estimated absolute RMS force accuracy = 1.6378482e-05 estimated relative force accuracy = 1.1374226e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018675657 -11.977762 965548.81 965548.82 965548.85 0.0043063433 -0.0092146899 -0.015345353 -11.977762 965548.81 965548.82 965548.85 0.0043063433 -0.0092146899 -0.015345353 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40036 ave 40036 max 40036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40036 Ave neighs/atom = 2001.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4649091e-06 -2.4642952e-06 -2.4642952e-06) to (6.0615493 6.0600396 6.0600396) with tilt (-1.9692013e-14 1.0522063e-15 -1.4794898e-15) triclinic box = (-2.4649091e-06 -2.4649091e-06 -2.4642952e-06) to (6.0615493 6.0615493 6.0600396) with tilt (-1.9692013e-14 1.0522063e-15 -1.4794898e-15) triclinic box = (-2.4649091e-06 -2.4649091e-06 -2.4649091e-06) to (6.0615493 6.0615493 6.0615493) with tilt (-1.9692013e-14 1.0522063e-15 -1.4794898e-15) triclinic box = (-2.4649091e-06 -2.4649091e-06 -2.4649091e-06) to (6.0615493 6.0615493 6.0615493) with tilt (-1.9696918e-14 1.0522063e-15 -1.4794898e-15) triclinic box = (-2.4649091e-06 -2.4649091e-06 -2.4649091e-06) to (6.0615493 6.0615493 6.0615493) with tilt (-1.9696918e-14 1.0524684e-15 -1.4794898e-15) triclinic box = (-2.4649091e-06 -2.4649091e-06 -2.4649091e-06) to (6.0615493 6.0615493 6.0615493) with tilt (-1.9696918e-14 1.0524684e-15 -1.4798583e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18255426 estimated absolute RMS force accuracy = 1.6377093e-05 estimated relative force accuracy = 1.1373262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018782125 -11.975479 963680.69 963680.68 963680.69 -0.043689455 -9.4098285e-05 -0.021460675 -11.975479 963680.69 963680.68 963680.69 -0.043689455 -9.4098285e-05 -0.021460675 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40036 ave 40036 max 40036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40036 Ave neighs/atom = 2001.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.465523e-06 -2.4649091e-06 -2.4649091e-06) to (6.063059 6.0615493 6.0615493) with tilt (-1.9696918e-14 1.0524684e-15 -1.4798583e-15) triclinic box = (-2.465523e-06 -2.465523e-06 -2.4649091e-06) to (6.063059 6.063059 6.0615493) with tilt (-1.9696918e-14 1.0524684e-15 -1.4798583e-15) triclinic box = (-2.465523e-06 -2.465523e-06 -2.465523e-06) to (6.063059 6.063059 6.063059) with tilt (-1.9696918e-14 1.0524684e-15 -1.4798583e-15) triclinic box = (-2.465523e-06 -2.465523e-06 -2.465523e-06) to (6.063059 6.063059 6.063059) with tilt (-1.9701824e-14 1.0524684e-15 -1.4798583e-15) triclinic box = (-2.465523e-06 -2.465523e-06 -2.465523e-06) to (6.063059 6.063059 6.063059) with tilt (-1.9701824e-14 1.0527305e-15 -1.4798583e-15) triclinic box = (-2.465523e-06 -2.465523e-06 -2.465523e-06) to (6.063059 6.063059 6.063059) with tilt (-1.9701824e-14 1.0527305e-15 -1.4802269e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18255171 estimated absolute RMS force accuracy = 1.6375706e-05 estimated relative force accuracy = 1.1372298e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0018878765 -11.97321 961815.32 961815.34 961815.31 0.0070224903 -0.045667127 0.00094991253 -11.97321 961815.32 961815.34 961815.31 0.0070224903 -0.045667127 0.00094991253 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39940 ave 39940 max 39940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39940 Ave neighs/atom = 1997 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.466137e-06 -2.465523e-06 -2.465523e-06) to (6.0645687 6.063059 6.063059) with tilt (-1.9701824e-14 1.0527305e-15 -1.4802269e-15) triclinic box = (-2.466137e-06 -2.466137e-06 -2.465523e-06) to (6.0645687 6.0645687 6.063059) with tilt (-1.9701824e-14 1.0527305e-15 -1.4802269e-15) triclinic box = (-2.466137e-06 -2.466137e-06 -2.466137e-06) to (6.0645687 6.0645687 6.0645687) with tilt (-1.9701824e-14 1.0527305e-15 -1.4802269e-15) triclinic box = (-2.466137e-06 -2.466137e-06 -2.466137e-06) to (6.0645687 6.0645687 6.0645687) with tilt (-1.970673e-14 1.0527305e-15 -1.4802269e-15) triclinic box = (-2.466137e-06 -2.466137e-06 -2.466137e-06) to (6.0645687 6.0645687 6.0645687) with tilt (-1.970673e-14 1.0529927e-15 -1.4802269e-15) triclinic box = (-2.466137e-06 -2.466137e-06 -2.466137e-06) to (6.0645687 6.0645687 6.0645687) with tilt (-1.970673e-14 1.0529927e-15 -1.4805955e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254915 estimated absolute RMS force accuracy = 1.6374319e-05 estimated relative force accuracy = 1.1371335e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.001899991 -11.970916 959955.92 959955.94 959955.92 0.019320876 0.011718122 0.021323171 -11.970916 959955.92 959955.94 959955.92 0.019320876 0.011718122 0.021323171 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39940 ave 39940 max 39940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39940 Ave neighs/atom = 1997 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4667509e-06 -2.466137e-06 -2.466137e-06) to (6.0660785 6.0645687 6.0645687) with tilt (-1.970673e-14 1.0529927e-15 -1.4805955e-15) triclinic box = (-2.4667509e-06 -2.4667509e-06 -2.466137e-06) to (6.0660785 6.0660785 6.0645687) with tilt (-1.970673e-14 1.0529927e-15 -1.4805955e-15) triclinic box = (-2.4667509e-06 -2.4667509e-06 -2.4667509e-06) to (6.0660785 6.0660785 6.0660785) with tilt (-1.970673e-14 1.0529927e-15 -1.4805955e-15) triclinic box = (-2.4667509e-06 -2.4667509e-06 -2.4667509e-06) to (6.0660785 6.0660785 6.0660785) with tilt (-1.9711636e-14 1.0529927e-15 -1.4805955e-15) triclinic box = (-2.4667509e-06 -2.4667509e-06 -2.4667509e-06) to (6.0660785 6.0660785 6.0660785) with tilt (-1.9711636e-14 1.0532548e-15 -1.4805955e-15) triclinic box = (-2.4667509e-06 -2.4667509e-06 -2.4667509e-06) to (6.0660785 6.0660785 6.0660785) with tilt (-1.9711636e-14 1.0532548e-15 -1.4809641e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254659 estimated absolute RMS force accuracy = 1.6372934e-05 estimated relative force accuracy = 1.1370373e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0019098745 -11.968628 958099.78 958099.81 958099.8 0.040916469 0.0099502601 -0.0061280104 -11.968628 958099.78 958099.81 958099.8 0.040916469 0.0099502601 -0.0061280104 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39940 ave 39940 max 39940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39940 Ave neighs/atom = 1997 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4673648e-06 -2.4667509e-06 -2.4667509e-06) to (6.0675882 6.0660785 6.0660785) with tilt (-1.9711636e-14 1.0532548e-15 -1.4809641e-15) triclinic box = (-2.4673648e-06 -2.4673648e-06 -2.4667509e-06) to (6.0675882 6.0675882 6.0660785) with tilt (-1.9711636e-14 1.0532548e-15 -1.4809641e-15) triclinic box = (-2.4673648e-06 -2.4673648e-06 -2.4673648e-06) to (6.0675882 6.0675882 6.0675882) with tilt (-1.9711636e-14 1.0532548e-15 -1.4809641e-15) triclinic box = (-2.4673648e-06 -2.4673648e-06 -2.4673648e-06) to (6.0675882 6.0675882 6.0675882) with tilt (-1.9716542e-14 1.0532548e-15 -1.4809641e-15) triclinic box = (-2.4673648e-06 -2.4673648e-06 -2.4673648e-06) to (6.0675882 6.0675882 6.0675882) with tilt (-1.9716542e-14 1.0535169e-15 -1.4809641e-15) triclinic box = (-2.4673648e-06 -2.4673648e-06 -2.4673648e-06) to (6.0675882 6.0675882 6.0675882) with tilt (-1.9716542e-14 1.0535169e-15 -1.4813327e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254404 estimated absolute RMS force accuracy = 1.637155e-05 estimated relative force accuracy = 1.1369412e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0019201295 -11.966368 956244.99 956244.98 956244.95 -0.01461119 -0.0038867879 -0.00087913022 -11.966368 956244.99 956244.98 956244.95 -0.01461119 -0.0038867879 -0.00087913022 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39940 ave 39940 max 39940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39940 Ave neighs/atom = 1997 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4679787e-06 -2.4673648e-06 -2.4673648e-06) to (6.0690979 6.0675882 6.0675882) with tilt (-1.9716542e-14 1.0535169e-15 -1.4813327e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4673648e-06) to (6.0690979 6.0690979 6.0675882) with tilt (-1.9716542e-14 1.0535169e-15 -1.4813327e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9716542e-14 1.0535169e-15 -1.4813327e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0535169e-15 -1.4813327e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4813327e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254148 estimated absolute RMS force accuracy = 1.6370167e-05 estimated relative force accuracy = 1.1368452e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 814 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0.0019314026 -11.964071 954397.45 954397.48 954397.47 0.012754461 0.013154941 -0.002618278 -11.964071 954397.45 954397.48 954397.47 0.012754461 0.013154941 -0.002618278 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 954397.46884903742466 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254148 estimated absolute RMS force accuracy = 1.6370167e-05 estimated relative force accuracy = 1.1368452e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 814 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 814 0 -11.964071 954397.45 954397.48 954397.47 0.012754461 0.013154941 -0.0026182782 -11.964071 954397.45 954397.48 954397.47 0.012754461 0.013154941 -0.0026182782 815 0 -11.964071 954397.45 954397.48 954397.47 0.01275446 0.01315494 -0.0026182779 -11.964071 954397.45 954397.48 954397.47 0.01275446 0.01315494 -0.0026182779 Loop time of 0.0271619 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9640712447554 -11.9640712447554 -11.9640712447554 Force two-norm initial, final = 230.64948 230.64948 Force max component initial, final = 133.16554 133.16554 Final line search alpha, max atom move = 2.8646279e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023747 | 0.023747 | 0.023747 | 0.0 | 87.43 Bond | 5.898e-06 | 5.898e-06 | 5.898e-06 | 0.0 | 0.02 Kspace | 9.3818e-05 | 9.3818e-05 | 9.3818e-05 | 0.0 | 0.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014225 | 0.0014225 | 0.0014225 | 0.0 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.66e-06 | 3.66e-06 | 3.66e-06 | 0.0 | 0.01 Other | | 0.00189 | | | 6.96 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254148 estimated absolute RMS force accuracy = 1.6370167e-05 estimated relative force accuracy = 1.1368452e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 815 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 815 0.0019314026 -11.964071 954397.38 954397.42 954397.41 0.012757134 0.013155804 -0.0026191022 -11.964071 954397.38 954397.42 954397.41 0.012757134 0.013155804 -0.0026191022 842 0.0017128346 -11.964071 954397.91 954397.94 954397.93 -0.0018970053 -0.013599403 -0.023186575 -11.964071 954397.91 954397.94 954397.93 -0.0018970053 -0.013599403 -0.023186575 Loop time of 0.0360405 on 1 procs for 27 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.9640712447554 -11.9640705834396 -11.9640710910152 Force two-norm initial, final = 0.011132083 0.0098826397 Force max component initial, final = 0.0019314026 0.0017128346 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033625 | 0.033625 | 0.033625 | 0.0 | 93.30 Bond | 6.827e-06 | 6.827e-06 | 6.827e-06 | 0.0 | 0.02 Kspace | 0.00013457 | 0.00013457 | 0.00013457 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020817 | 0.0020817 | 0.0020817 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001922 | | | 0.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 44 =========================== Changing box ... triclinic box = (-2.4556388e-06 -2.4679787e-06 -2.4679787e-06) to (6.0387524 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4556388e-06 -2.4556388e-06 -2.4679787e-06) to (6.0387524 6.0387524 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4556388e-06 -2.4556388e-06 -2.4556388e-06) to (6.0387524 6.0387524 6.0387524) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4556388e-06 -2.4556388e-06 -2.4556388e-06) to (6.0387524 6.0387524 6.0387524) with tilt (-1.962284e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4556388e-06 -2.4556388e-06 -2.4556388e-06) to (6.0387524 6.0387524 6.0387524) with tilt (-1.962284e-14 1.0485102e-15 -1.4817013e-15) triclinic box = (-2.4556388e-06 -2.4556388e-06 -2.4556388e-06) to (6.0387524 6.0387524 6.0387524) with tilt (-1.962284e-14 1.0485102e-15 -1.4742927e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18259296 estimated absolute RMS force accuracy = 1.6398202e-05 estimated relative force accuracy = 1.1387921e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015016262 -12.009915 992309.27 992309.28 992309.32 0.04426037 0.0075656021 0.0027068545 -12.009915 992309.27 992309.28 992309.32 0.04426037 0.0075656021 0.0027068545 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4562558e-06 -2.4556388e-06 -2.4556388e-06) to (6.0402697 6.0387524 6.0387524) with tilt (-1.962284e-14 1.0485102e-15 -1.4742927e-15) triclinic box = (-2.4562558e-06 -2.4562558e-06 -2.4556388e-06) to (6.0402697 6.0402697 6.0387524) with tilt (-1.962284e-14 1.0485102e-15 -1.4742927e-15) triclinic box = (-2.4562558e-06 -2.4562558e-06 -2.4562558e-06) to (6.0402697 6.0402697 6.0402697) with tilt (-1.962284e-14 1.0485102e-15 -1.4742927e-15) triclinic box = (-2.4562558e-06 -2.4562558e-06 -2.4562558e-06) to (6.0402697 6.0402697 6.0402697) with tilt (-1.9627771e-14 1.0485102e-15 -1.4742927e-15) triclinic box = (-2.4562558e-06 -2.4562558e-06 -2.4562558e-06) to (6.0402697 6.0402697 6.0402697) with tilt (-1.9627771e-14 1.0487736e-15 -1.4742927e-15) triclinic box = (-2.4562558e-06 -2.4562558e-06 -2.4562558e-06) to (6.0402697 6.0402697 6.0402697) with tilt (-1.9627771e-14 1.0487736e-15 -1.4746632e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18259038 estimated absolute RMS force accuracy = 1.6396788e-05 estimated relative force accuracy = 1.1386939e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015123412 -12.007631 990375.35 990375.36 990375.37 -0.026141821 0.013530907 -0.0093648369 -12.007631 990375.35 990375.36 990375.37 -0.026141821 0.013530907 -0.0093648369 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4568728e-06 -2.4562558e-06 -2.4562558e-06) to (6.041787 6.0402697 6.0402697) with tilt (-1.9627771e-14 1.0487736e-15 -1.4746632e-15) triclinic box = (-2.4568728e-06 -2.4568728e-06 -2.4562558e-06) to (6.041787 6.041787 6.0402697) with tilt (-1.9627771e-14 1.0487736e-15 -1.4746632e-15) triclinic box = (-2.4568728e-06 -2.4568728e-06 -2.4568728e-06) to (6.041787 6.041787 6.041787) with tilt (-1.9627771e-14 1.0487736e-15 -1.4746632e-15) triclinic box = (-2.4568728e-06 -2.4568728e-06 -2.4568728e-06) to (6.041787 6.041787 6.041787) with tilt (-1.9632701e-14 1.0487736e-15 -1.4746632e-15) triclinic box = (-2.4568728e-06 -2.4568728e-06 -2.4568728e-06) to (6.041787 6.041787 6.041787) with tilt (-1.9632701e-14 1.0490371e-15 -1.4746632e-15) triclinic box = (-2.4568728e-06 -2.4568728e-06 -2.4568728e-06) to (6.041787 6.041787 6.041787) with tilt (-1.9632701e-14 1.0490371e-15 -1.4750336e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1825878 estimated absolute RMS force accuracy = 1.6395376e-05 estimated relative force accuracy = 1.1385958e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015218928 -12.005347 988442.9 988442.91 988442.93 0.005728153 -0.0082017605 -0.011441117 -12.005347 988442.9 988442.91 988442.93 0.005728153 -0.0082017605 -0.011441117 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4574898e-06 -2.4568728e-06 -2.4568728e-06) to (6.0433043 6.041787 6.041787) with tilt (-1.9632701e-14 1.0490371e-15 -1.4750336e-15) triclinic box = (-2.4574898e-06 -2.4574898e-06 -2.4568728e-06) to (6.0433043 6.0433043 6.041787) with tilt (-1.9632701e-14 1.0490371e-15 -1.4750336e-15) triclinic box = (-2.4574898e-06 -2.4574898e-06 -2.4574898e-06) to (6.0433043 6.0433043 6.0433043) with tilt (-1.9632701e-14 1.0490371e-15 -1.4750336e-15) triclinic box = (-2.4574898e-06 -2.4574898e-06 -2.4574898e-06) to (6.0433043 6.0433043 6.0433043) with tilt (-1.9637631e-14 1.0490371e-15 -1.4750336e-15) triclinic box = (-2.4574898e-06 -2.4574898e-06 -2.4574898e-06) to (6.0433043 6.0433043 6.0433043) with tilt (-1.9637631e-14 1.0493005e-15 -1.4750336e-15) triclinic box = (-2.4574898e-06 -2.4574898e-06 -2.4574898e-06) to (6.0433043 6.0433043 6.0433043) with tilt (-1.9637631e-14 1.0493005e-15 -1.475404e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18258522 estimated absolute RMS force accuracy = 1.6393964e-05 estimated relative force accuracy = 1.1384978e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015323426 -12.003045 986521.11 986521.09 986521.09 -0.041394235 -0.011267236 -0.011292432 -12.003045 986521.11 986521.09 986521.09 -0.041394235 -0.011267236 -0.011292432 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4581068e-06 -2.4574898e-06 -2.4574898e-06) to (6.0448215 6.0433043 6.0433043) with tilt (-1.9637631e-14 1.0493005e-15 -1.475404e-15) triclinic box = (-2.4581068e-06 -2.4581068e-06 -2.4574898e-06) to (6.0448215 6.0448215 6.0433043) with tilt (-1.9637631e-14 1.0493005e-15 -1.475404e-15) triclinic box = (-2.4581068e-06 -2.4581068e-06 -2.4581068e-06) to (6.0448215 6.0448215 6.0448215) with tilt (-1.9637631e-14 1.0493005e-15 -1.475404e-15) triclinic box = (-2.4581068e-06 -2.4581068e-06 -2.4581068e-06) to (6.0448215 6.0448215 6.0448215) with tilt (-1.9642562e-14 1.0493005e-15 -1.475404e-15) triclinic box = (-2.4581068e-06 -2.4581068e-06 -2.4581068e-06) to (6.0448215 6.0448215 6.0448215) with tilt (-1.9642562e-14 1.049564e-15 -1.475404e-15) triclinic box = (-2.4581068e-06 -2.4581068e-06 -2.4581068e-06) to (6.0448215 6.0448215 6.0448215) with tilt (-1.9642562e-14 1.049564e-15 -1.4757744e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18258264 estimated absolute RMS force accuracy = 1.6392554e-05 estimated relative force accuracy = 1.1383999e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015431407 -12.000756 984599.85 984599.83 984599.87 0.021646041 -0.0058337646 0.01361691 -12.000756 984599.85 984599.83 984599.87 0.021646041 -0.0058337646 0.01361691 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4587238e-06 -2.4581068e-06 -2.4581068e-06) to (6.0463388 6.0448215 6.0448215) with tilt (-1.9642562e-14 1.049564e-15 -1.4757744e-15) triclinic box = (-2.4587238e-06 -2.4587238e-06 -2.4581068e-06) to (6.0463388 6.0463388 6.0448215) with tilt (-1.9642562e-14 1.049564e-15 -1.4757744e-15) triclinic box = (-2.4587238e-06 -2.4587238e-06 -2.4587238e-06) to (6.0463388 6.0463388 6.0463388) with tilt (-1.9642562e-14 1.049564e-15 -1.4757744e-15) triclinic box = (-2.4587238e-06 -2.4587238e-06 -2.4587238e-06) to (6.0463388 6.0463388 6.0463388) with tilt (-1.9647492e-14 1.049564e-15 -1.4757744e-15) triclinic box = (-2.4587238e-06 -2.4587238e-06 -2.4587238e-06) to (6.0463388 6.0463388 6.0463388) with tilt (-1.9647492e-14 1.0498274e-15 -1.4757744e-15) triclinic box = (-2.4587238e-06 -2.4587238e-06 -2.4587238e-06) to (6.0463388 6.0463388 6.0463388) with tilt (-1.9647492e-14 1.0498274e-15 -1.4761449e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18258007 estimated absolute RMS force accuracy = 1.6391145e-05 estimated relative force accuracy = 1.138302e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015531819 -11.998471 982681.73 982681.65 982681.66 0.017653681 -0.024047996 0.029855376 -11.998471 982681.73 982681.65 982681.66 0.017653681 -0.024047996 0.029855376 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4593408e-06 -2.4587238e-06 -2.4587238e-06) to (6.0478561 6.0463388 6.0463388) with tilt (-1.9647492e-14 1.0498274e-15 -1.4761449e-15) triclinic box = (-2.4593408e-06 -2.4593408e-06 -2.4587238e-06) to (6.0478561 6.0478561 6.0463388) with tilt (-1.9647492e-14 1.0498274e-15 -1.4761449e-15) triclinic box = (-2.4593408e-06 -2.4593408e-06 -2.4593408e-06) to (6.0478561 6.0478561 6.0478561) with tilt (-1.9647492e-14 1.0498274e-15 -1.4761449e-15) triclinic box = (-2.4593408e-06 -2.4593408e-06 -2.4593408e-06) to (6.0478561 6.0478561 6.0478561) with tilt (-1.9652423e-14 1.0498274e-15 -1.4761449e-15) triclinic box = (-2.4593408e-06 -2.4593408e-06 -2.4593408e-06) to (6.0478561 6.0478561 6.0478561) with tilt (-1.9652423e-14 1.0500908e-15 -1.4761449e-15) triclinic box = (-2.4593408e-06 -2.4593408e-06 -2.4593408e-06) to (6.0478561 6.0478561 6.0478561) with tilt (-1.9652423e-14 1.0500908e-15 -1.4765153e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18257749 estimated absolute RMS force accuracy = 1.6389738e-05 estimated relative force accuracy = 1.1382043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015635779 -11.996172 980769.83 980769.87 980769.82 0.00047036024 0.00046699552 -0.013914802 -11.996172 980769.83 980769.87 980769.82 0.00047036024 0.00046699552 -0.013914802 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4599578e-06 -2.4593408e-06 -2.4593408e-06) to (6.0493733 6.0478561 6.0478561) with tilt (-1.9652423e-14 1.0500908e-15 -1.4765153e-15) triclinic box = (-2.4599578e-06 -2.4599578e-06 -2.4593408e-06) to (6.0493733 6.0493733 6.0478561) with tilt (-1.9652423e-14 1.0500908e-15 -1.4765153e-15) triclinic box = (-2.4599578e-06 -2.4599578e-06 -2.4599578e-06) to (6.0493733 6.0493733 6.0493733) with tilt (-1.9652423e-14 1.0500908e-15 -1.4765153e-15) triclinic box = (-2.4599578e-06 -2.4599578e-06 -2.4599578e-06) to (6.0493733 6.0493733 6.0493733) with tilt (-1.9657353e-14 1.0500908e-15 -1.4765153e-15) triclinic box = (-2.4599578e-06 -2.4599578e-06 -2.4599578e-06) to (6.0493733 6.0493733 6.0493733) with tilt (-1.9657353e-14 1.0503543e-15 -1.4765153e-15) triclinic box = (-2.4599578e-06 -2.4599578e-06 -2.4599578e-06) to (6.0493733 6.0493733 6.0493733) with tilt (-1.9657353e-14 1.0503543e-15 -1.4768857e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18257491 estimated absolute RMS force accuracy = 1.6388331e-05 estimated relative force accuracy = 1.1381066e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015740178 -11.993883 978860.86 978860.89 978860.87 0.016206742 -0.0089119289 -0.0072778667 -11.993883 978860.86 978860.89 978860.87 0.016206742 -0.0089119289 -0.0072778667 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40420 ave 40420 max 40420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40420 Ave neighs/atom = 2021 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4605748e-06 -2.4599578e-06 -2.4599578e-06) to (6.0508906 6.0493733 6.0493733) with tilt (-1.9657353e-14 1.0503543e-15 -1.4768857e-15) triclinic box = (-2.4605748e-06 -2.4605748e-06 -2.4599578e-06) to (6.0508906 6.0508906 6.0493733) with tilt (-1.9657353e-14 1.0503543e-15 -1.4768857e-15) triclinic box = (-2.4605748e-06 -2.4605748e-06 -2.4605748e-06) to (6.0508906 6.0508906 6.0508906) with tilt (-1.9657353e-14 1.0503543e-15 -1.4768857e-15) triclinic box = (-2.4605748e-06 -2.4605748e-06 -2.4605748e-06) to (6.0508906 6.0508906 6.0508906) with tilt (-1.9662283e-14 1.0503543e-15 -1.4768857e-15) triclinic box = (-2.4605748e-06 -2.4605748e-06 -2.4605748e-06) to (6.0508906 6.0508906 6.0508906) with tilt (-1.9662283e-14 1.0506177e-15 -1.4768857e-15) triclinic box = (-2.4605748e-06 -2.4605748e-06 -2.4605748e-06) to (6.0508906 6.0508906 6.0508906) with tilt (-1.9662283e-14 1.0506177e-15 -1.4772562e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18257234 estimated absolute RMS force accuracy = 1.6386927e-05 estimated relative force accuracy = 1.1380091e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0015858356 -11.991588 976955.62 976955.56 976955.58 -0.021000735 -0.014015561 0.019232428 -11.991588 976955.62 976955.56 976955.58 -0.021000735 -0.014015561 0.019232428 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40228 ave 40228 max 40228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40228 Ave neighs/atom = 2011.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4611918e-06 -2.4605748e-06 -2.4605748e-06) to (6.0524079 6.0508906 6.0508906) with tilt (-1.9662283e-14 1.0506177e-15 -1.4772562e-15) triclinic box = (-2.4611918e-06 -2.4611918e-06 -2.4605748e-06) to (6.0524079 6.0524079 6.0508906) with tilt (-1.9662283e-14 1.0506177e-15 -1.4772562e-15) triclinic box = (-2.4611918e-06 -2.4611918e-06 -2.4611918e-06) to (6.0524079 6.0524079 6.0524079) with tilt (-1.9662283e-14 1.0506177e-15 -1.4772562e-15) triclinic box = (-2.4611918e-06 -2.4611918e-06 -2.4611918e-06) to (6.0524079 6.0524079 6.0524079) with tilt (-1.9667214e-14 1.0506177e-15 -1.4772562e-15) triclinic box = (-2.4611918e-06 -2.4611918e-06 -2.4611918e-06) to (6.0524079 6.0524079 6.0524079) with tilt (-1.9667214e-14 1.0508812e-15 -1.4772562e-15) triclinic box = (-2.4611918e-06 -2.4611918e-06 -2.4611918e-06) to (6.0524079 6.0524079 6.0524079) with tilt (-1.9667214e-14 1.0508812e-15 -1.4776266e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18256976 estimated absolute RMS force accuracy = 1.6385523e-05 estimated relative force accuracy = 1.1379116e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.00159504 -11.989303 975053.68 975053.65 975053.67 -0.0021103063 -0.025028253 0.016901285 -11.989303 975053.68 975053.65 975053.67 -0.0021103063 -0.025028253 0.016901285 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40132 ave 40132 max 40132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40132 Ave neighs/atom = 2006.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4618088e-06 -2.4611918e-06 -2.4611918e-06) to (6.0539252 6.0524079 6.0524079) with tilt (-1.9667214e-14 1.0508812e-15 -1.4776266e-15) triclinic box = (-2.4618088e-06 -2.4618088e-06 -2.4611918e-06) to (6.0539252 6.0539252 6.0524079) with tilt (-1.9667214e-14 1.0508812e-15 -1.4776266e-15) triclinic box = (-2.4618088e-06 -2.4618088e-06 -2.4618088e-06) to (6.0539252 6.0539252 6.0539252) with tilt (-1.9667214e-14 1.0508812e-15 -1.4776266e-15) triclinic box = (-2.4618088e-06 -2.4618088e-06 -2.4618088e-06) to (6.0539252 6.0539252 6.0539252) with tilt (-1.9672144e-14 1.0508812e-15 -1.4776266e-15) triclinic box = (-2.4618088e-06 -2.4618088e-06 -2.4618088e-06) to (6.0539252 6.0539252 6.0539252) with tilt (-1.9672144e-14 1.0511446e-15 -1.4776266e-15) triclinic box = (-2.4618088e-06 -2.4618088e-06 -2.4618088e-06) to (6.0539252 6.0539252 6.0539252) with tilt (-1.9672144e-14 1.0511446e-15 -1.477997e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18256719 estimated absolute RMS force accuracy = 1.6384121e-05 estimated relative force accuracy = 1.1378142e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0016053839 -11.987001 973157.64 973157.56 973157.57 -0.015287526 0.0038074591 -0.014572899 -11.987001 973157.64 973157.56 973157.57 -0.015287526 0.0038074591 -0.014572899 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40132 ave 40132 max 40132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40132 Ave neighs/atom = 2006.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4624258e-06 -2.4618088e-06 -2.4618088e-06) to (6.0554424 6.0539252 6.0539252) with tilt (-1.9672144e-14 1.0511446e-15 -1.477997e-15) triclinic box = (-2.4624258e-06 -2.4624258e-06 -2.4618088e-06) to (6.0554424 6.0554424 6.0539252) with tilt (-1.9672144e-14 1.0511446e-15 -1.477997e-15) triclinic box = (-2.4624258e-06 -2.4624258e-06 -2.4624258e-06) to (6.0554424 6.0554424 6.0554424) with tilt (-1.9672144e-14 1.0511446e-15 -1.477997e-15) triclinic box = (-2.4624258e-06 -2.4624258e-06 -2.4624258e-06) to (6.0554424 6.0554424 6.0554424) with tilt (-1.9677074e-14 1.0511446e-15 -1.477997e-15) triclinic box = (-2.4624258e-06 -2.4624258e-06 -2.4624258e-06) to (6.0554424 6.0554424 6.0554424) with tilt (-1.9677074e-14 1.0514081e-15 -1.477997e-15) triclinic box = (-2.4624258e-06 -2.4624258e-06 -2.4624258e-06) to (6.0554424 6.0554424 6.0554424) with tilt (-1.9677074e-14 1.0514081e-15 -1.4783674e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18256462 estimated absolute RMS force accuracy = 1.6382719e-05 estimated relative force accuracy = 1.1377169e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0016178872 -11.984707 971264.56 971264.54 971264.59 0.0023095163 -0.00098968736 0.0092315714 -11.984707 971264.56 971264.54 971264.59 0.0023095163 -0.00098968736 0.0092315714 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40132 ave 40132 max 40132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40132 Ave neighs/atom = 2006.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4630428e-06 -2.4624258e-06 -2.4624258e-06) to (6.0569597 6.0554424 6.0554424) with tilt (-1.9677074e-14 1.0514081e-15 -1.4783674e-15) triclinic box = (-2.4630428e-06 -2.4630428e-06 -2.4624258e-06) to (6.0569597 6.0569597 6.0554424) with tilt (-1.9677074e-14 1.0514081e-15 -1.4783674e-15) triclinic box = (-2.4630428e-06 -2.4630428e-06 -2.4630428e-06) to (6.0569597 6.0569597 6.0569597) with tilt (-1.9677074e-14 1.0514081e-15 -1.4783674e-15) triclinic box = (-2.4630428e-06 -2.4630428e-06 -2.4630428e-06) to (6.0569597 6.0569597 6.0569597) with tilt (-1.9682005e-14 1.0514081e-15 -1.4783674e-15) triclinic box = (-2.4630428e-06 -2.4630428e-06 -2.4630428e-06) to (6.0569597 6.0569597 6.0569597) with tilt (-1.9682005e-14 1.0516715e-15 -1.4783674e-15) triclinic box = (-2.4630428e-06 -2.4630428e-06 -2.4630428e-06) to (6.0569597 6.0569597 6.0569597) with tilt (-1.9682005e-14 1.0516715e-15 -1.4787379e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18256204 estimated absolute RMS force accuracy = 1.638132e-05 estimated relative force accuracy = 1.1376197e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0016287675 -11.982427 969370.71 969370.76 969370.74 0.02042019 -0.0069736107 0.016734207 -11.982427 969370.71 969370.76 969370.74 0.02042019 -0.0069736107 0.016734207 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40036 ave 40036 max 40036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40036 Ave neighs/atom = 2001.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4636598e-06 -2.4630428e-06 -2.4630428e-06) to (6.058477 6.0569597 6.0569597) with tilt (-1.9682005e-14 1.0516715e-15 -1.4787379e-15) triclinic box = (-2.4636598e-06 -2.4636598e-06 -2.4630428e-06) to (6.058477 6.058477 6.0569597) with tilt (-1.9682005e-14 1.0516715e-15 -1.4787379e-15) triclinic box = (-2.4636598e-06 -2.4636598e-06 -2.4636598e-06) to (6.058477 6.058477 6.058477) with tilt (-1.9682005e-14 1.0516715e-15 -1.4787379e-15) triclinic box = (-2.4636598e-06 -2.4636598e-06 -2.4636598e-06) to (6.058477 6.058477 6.058477) with tilt (-1.9686935e-14 1.0516715e-15 -1.4787379e-15) triclinic box = (-2.4636598e-06 -2.4636598e-06 -2.4636598e-06) to (6.058477 6.058477 6.058477) with tilt (-1.9686935e-14 1.051935e-15 -1.4787379e-15) triclinic box = (-2.4636598e-06 -2.4636598e-06 -2.4636598e-06) to (6.058477 6.058477 6.058477) with tilt (-1.9686935e-14 1.051935e-15 -1.4791083e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18255947 estimated absolute RMS force accuracy = 1.6379921e-05 estimated relative force accuracy = 1.1375226e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0016389944 -11.98013 967485.93 967485.94 967485.9 3.5765503e-05 -0.013500303 -0.0091130536 -11.98013 967485.93 967485.94 967485.9 3.5765503e-05 -0.013500303 -0.0091130536 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40036 ave 40036 max 40036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40036 Ave neighs/atom = 2001.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4642768e-06 -2.4636598e-06 -2.4636598e-06) to (6.0599943 6.058477 6.058477) with tilt (-1.9686935e-14 1.051935e-15 -1.4791083e-15) triclinic box = (-2.4642768e-06 -2.4642768e-06 -2.4636598e-06) to (6.0599943 6.0599943 6.058477) with tilt (-1.9686935e-14 1.051935e-15 -1.4791083e-15) triclinic box = (-2.4642768e-06 -2.4642768e-06 -2.4642768e-06) to (6.0599943 6.0599943 6.0599943) with tilt (-1.9686935e-14 1.051935e-15 -1.4791083e-15) triclinic box = (-2.4642768e-06 -2.4642768e-06 -2.4642768e-06) to (6.0599943 6.0599943 6.0599943) with tilt (-1.9691865e-14 1.051935e-15 -1.4791083e-15) triclinic box = (-2.4642768e-06 -2.4642768e-06 -2.4642768e-06) to (6.0599943 6.0599943 6.0599943) with tilt (-1.9691865e-14 1.0521984e-15 -1.4791083e-15) triclinic box = (-2.4642768e-06 -2.4642768e-06 -2.4642768e-06) to (6.0599943 6.0599943 6.0599943) with tilt (-1.9691865e-14 1.0521984e-15 -1.4794787e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1825569 estimated absolute RMS force accuracy = 1.6378524e-05 estimated relative force accuracy = 1.1374255e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0016502987 -11.977831 965605.24 965605.24 965605.2 -0.010855942 -0.01841724 0.031039935 -11.977831 965605.24 965605.24 965605.2 -0.010855942 -0.01841724 0.031039935 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40036 ave 40036 max 40036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40036 Ave neighs/atom = 2001.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4648938e-06 -2.4642768e-06 -2.4642768e-06) to (6.0615115 6.0599943 6.0599943) with tilt (-1.9691865e-14 1.0521984e-15 -1.4794787e-15) triclinic box = (-2.4648938e-06 -2.4648938e-06 -2.4642768e-06) to (6.0615115 6.0615115 6.0599943) with tilt (-1.9691865e-14 1.0521984e-15 -1.4794787e-15) triclinic box = (-2.4648938e-06 -2.4648938e-06 -2.4648938e-06) to (6.0615115 6.0615115 6.0615115) with tilt (-1.9691865e-14 1.0521984e-15 -1.4794787e-15) triclinic box = (-2.4648938e-06 -2.4648938e-06 -2.4648938e-06) to (6.0615115 6.0615115 6.0615115) with tilt (-1.9696796e-14 1.0521984e-15 -1.4794787e-15) triclinic box = (-2.4648938e-06 -2.4648938e-06 -2.4648938e-06) to (6.0615115 6.0615115 6.0615115) with tilt (-1.9696796e-14 1.0524618e-15 -1.4794787e-15) triclinic box = (-2.4648938e-06 -2.4648938e-06 -2.4648938e-06) to (6.0615115 6.0615115 6.0615115) with tilt (-1.9696796e-14 1.0524618e-15 -1.4798491e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18255433 estimated absolute RMS force accuracy = 1.6377128e-05 estimated relative force accuracy = 1.1373286e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0016612429 -11.975535 963727.82 963727.84 963727.78 0.013441579 0.020405652 -0.0001798416 -11.975535 963727.82 963727.84 963727.78 0.013441579 0.020405652 -0.0001798416 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40036 ave 40036 max 40036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40036 Ave neighs/atom = 2001.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4655108e-06 -2.4648938e-06 -2.4648938e-06) to (6.0630288 6.0615115 6.0615115) with tilt (-1.9696796e-14 1.0524618e-15 -1.4798491e-15) triclinic box = (-2.4655108e-06 -2.4655108e-06 -2.4648938e-06) to (6.0630288 6.0630288 6.0615115) with tilt (-1.9696796e-14 1.0524618e-15 -1.4798491e-15) triclinic box = (-2.4655108e-06 -2.4655108e-06 -2.4655108e-06) to (6.0630288 6.0630288 6.0630288) with tilt (-1.9696796e-14 1.0524618e-15 -1.4798491e-15) triclinic box = (-2.4655108e-06 -2.4655108e-06 -2.4655108e-06) to (6.0630288 6.0630288 6.0630288) with tilt (-1.9701726e-14 1.0524618e-15 -1.4798491e-15) triclinic box = (-2.4655108e-06 -2.4655108e-06 -2.4655108e-06) to (6.0630288 6.0630288 6.0630288) with tilt (-1.9701726e-14 1.0527253e-15 -1.4798491e-15) triclinic box = (-2.4655108e-06 -2.4655108e-06 -2.4655108e-06) to (6.0630288 6.0630288 6.0630288) with tilt (-1.9701726e-14 1.0527253e-15 -1.4802196e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18255176 estimated absolute RMS force accuracy = 1.6375733e-05 estimated relative force accuracy = 1.1372317e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.001670222 -11.973257 961852.9 961852.84 961852.87 0.009516104 0.0062173563 -0.0058047486 -11.973257 961852.9 961852.84 961852.87 0.009516104 0.0062173563 -0.0058047486 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39940 ave 39940 max 39940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39940 Ave neighs/atom = 1997 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4661278e-06 -2.4655108e-06 -2.4655108e-06) to (6.0645461 6.0630288 6.0630288) with tilt (-1.9701726e-14 1.0527253e-15 -1.4802196e-15) triclinic box = (-2.4661278e-06 -2.4661278e-06 -2.4655108e-06) to (6.0645461 6.0645461 6.0630288) with tilt (-1.9701726e-14 1.0527253e-15 -1.4802196e-15) triclinic box = (-2.4661278e-06 -2.4661278e-06 -2.4661277e-06) to (6.0645461 6.0645461 6.0645461) with tilt (-1.9701726e-14 1.0527253e-15 -1.4802196e-15) triclinic box = (-2.4661278e-06 -2.4661278e-06 -2.4661277e-06) to (6.0645461 6.0645461 6.0645461) with tilt (-1.9706656e-14 1.0527253e-15 -1.4802196e-15) triclinic box = (-2.4661278e-06 -2.4661278e-06 -2.4661277e-06) to (6.0645461 6.0645461 6.0645461) with tilt (-1.9706656e-14 1.0529887e-15 -1.4802196e-15) triclinic box = (-2.4661278e-06 -2.4661278e-06 -2.4661277e-06) to (6.0645461 6.0645461 6.0645461) with tilt (-1.9706656e-14 1.0529887e-15 -1.48059e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254919 estimated absolute RMS force accuracy = 1.637434e-05 estimated relative force accuracy = 1.137135e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0016819445 -11.970951 959984.17 959984.14 959984.17 0.0025394159 -0.0035921707 -0.020965943 -11.970951 959984.17 959984.14 959984.17 0.0025394159 -0.0035921707 -0.020965943 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39940 ave 39940 max 39940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39940 Ave neighs/atom = 1997 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4667448e-06 -2.4661278e-06 -2.4661277e-06) to (6.0660634 6.0645461 6.0645461) with tilt (-1.9706656e-14 1.0529887e-15 -1.48059e-15) triclinic box = (-2.4667448e-06 -2.4667447e-06 -2.4661277e-06) to (6.0660634 6.0660634 6.0645461) with tilt (-1.9706656e-14 1.0529887e-15 -1.48059e-15) triclinic box = (-2.4667448e-06 -2.4667447e-06 -2.4667447e-06) to (6.0660634 6.0660634 6.0660634) with tilt (-1.9706656e-14 1.0529887e-15 -1.48059e-15) triclinic box = (-2.4667448e-06 -2.4667447e-06 -2.4667447e-06) to (6.0660634 6.0660634 6.0660634) with tilt (-1.9711587e-14 1.0529887e-15 -1.48059e-15) triclinic box = (-2.4667448e-06 -2.4667447e-06 -2.4667447e-06) to (6.0660634 6.0660634 6.0660634) with tilt (-1.9711587e-14 1.0532522e-15 -1.48059e-15) triclinic box = (-2.4667448e-06 -2.4667447e-06 -2.4667447e-06) to (6.0660634 6.0660634 6.0660634) with tilt (-1.9711587e-14 1.0532522e-15 -1.4809604e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254662 estimated absolute RMS force accuracy = 1.6372948e-05 estimated relative force accuracy = 1.1370383e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0016917545 -11.968651 958118.74 958118.73 958118.71 -0.001115954 0.0055772907 0.0032368319 -11.968651 958118.74 958118.73 958118.71 -0.001115954 0.0055772907 0.0032368319 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39940 ave 39940 max 39940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39940 Ave neighs/atom = 1997 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4673617e-06 -2.4667447e-06 -2.4667447e-06) to (6.0675806 6.0660634 6.0660634) with tilt (-1.9711587e-14 1.0532522e-15 -1.4809604e-15) triclinic box = (-2.4673617e-06 -2.4673617e-06 -2.4667447e-06) to (6.0675806 6.0675806 6.0660634) with tilt (-1.9711587e-14 1.0532522e-15 -1.4809604e-15) triclinic box = (-2.4673617e-06 -2.4673617e-06 -2.4673617e-06) to (6.0675806 6.0675806 6.0675806) with tilt (-1.9711587e-14 1.0532522e-15 -1.4809604e-15) triclinic box = (-2.4673617e-06 -2.4673617e-06 -2.4673617e-06) to (6.0675806 6.0675806 6.0675806) with tilt (-1.9716517e-14 1.0532522e-15 -1.4809604e-15) triclinic box = (-2.4673617e-06 -2.4673617e-06 -2.4673617e-06) to (6.0675806 6.0675806 6.0675806) with tilt (-1.9716517e-14 1.0535156e-15 -1.4809604e-15) triclinic box = (-2.4673617e-06 -2.4673617e-06 -2.4673617e-06) to (6.0675806 6.0675806 6.0675806) with tilt (-1.9716517e-14 1.0535156e-15 -1.4813308e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254405 estimated absolute RMS force accuracy = 1.6371557e-05 estimated relative force accuracy = 1.1369417e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0017022628 -11.966379 956254.79 956254.81 956254.77 0.034945779 -0.0075714279 0.021352639 -11.966379 956254.79 956254.81 956254.77 0.034945779 -0.0075714279 0.021352639 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39940 ave 39940 max 39940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39940 Ave neighs/atom = 1997 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4679787e-06 -2.4673617e-06 -2.4673617e-06) to (6.0690979 6.0675806 6.0675806) with tilt (-1.9716517e-14 1.0535156e-15 -1.4813308e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4673617e-06) to (6.0690979 6.0690979 6.0675806) with tilt (-1.9716517e-14 1.0535156e-15 -1.4813308e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9716517e-14 1.0535156e-15 -1.4813308e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0535156e-15 -1.4813308e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4813308e-15) triclinic box = (-2.4679787e-06 -2.4679787e-06 -2.4679787e-06) to (6.0690979 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254148 estimated absolute RMS force accuracy = 1.6370167e-05 estimated relative force accuracy = 1.1368452e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0017127551 -11.964071 954397.91 954397.94 954397.93 -0.0018971702 -0.013599234 -0.02318641 -11.964071 954397.91 954397.94 954397.93 -0.0018971702 -0.013599234 -0.02318641 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4685957e-06 -2.4679787e-06 -2.4679787e-06) to (6.0706152 6.0690979 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4685957e-06 -2.4685957e-06 -2.4679787e-06) to (6.0706152 6.0706152 6.0690979) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4685957e-06 -2.4685957e-06 -2.4685957e-06) to (6.0706152 6.0706152 6.0706152) with tilt (-1.9721448e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4685957e-06 -2.4685957e-06 -2.4685957e-06) to (6.0706152 6.0706152 6.0706152) with tilt (-1.9726378e-14 1.0537791e-15 -1.4817013e-15) triclinic box = (-2.4685957e-06 -2.4685957e-06 -2.4685957e-06) to (6.0706152 6.0706152 6.0706152) with tilt (-1.9726378e-14 1.0540425e-15 -1.4817013e-15) triclinic box = (-2.4685957e-06 -2.4685957e-06 -2.4685957e-06) to (6.0706152 6.0706152 6.0706152) with tilt (-1.9726378e-14 1.0540425e-15 -1.4820717e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18253891 estimated absolute RMS force accuracy = 1.6368779e-05 estimated relative force accuracy = 1.1367488e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.001723553 -11.961771 952544.04 952544.02 952544.02 0.028391188 0.0073041835 -0.010089636 -11.961771 952544.04 952544.02 952544.02 0.028391188 0.0073041835 -0.010089636 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4692127e-06 -2.4685957e-06 -2.4685957e-06) to (6.0721325 6.0706152 6.0706152) with tilt (-1.9726378e-14 1.0540425e-15 -1.4820717e-15) triclinic box = (-2.4692127e-06 -2.4692127e-06 -2.4685957e-06) to (6.0721325 6.0721325 6.0706152) with tilt (-1.9726378e-14 1.0540425e-15 -1.4820717e-15) triclinic box = (-2.4692127e-06 -2.4692127e-06 -2.4692127e-06) to (6.0721325 6.0721325 6.0721325) with tilt (-1.9726378e-14 1.0540425e-15 -1.4820717e-15) triclinic box = (-2.4692127e-06 -2.4692127e-06 -2.4692127e-06) to (6.0721325 6.0721325 6.0721325) with tilt (-1.9731308e-14 1.0540425e-15 -1.4820717e-15) triclinic box = (-2.4692127e-06 -2.4692127e-06 -2.4692127e-06) to (6.0721325 6.0721325 6.0721325) with tilt (-1.9731308e-14 1.054306e-15 -1.4820717e-15) triclinic box = (-2.4692127e-06 -2.4692127e-06 -2.4692127e-06) to (6.0721325 6.0721325 6.0721325) with tilt (-1.9731308e-14 1.054306e-15 -1.4824421e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18253635 estimated absolute RMS force accuracy = 1.6367392e-05 estimated relative force accuracy = 1.1366525e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0017351801 -11.959485 950697.2 950697.19 950697.18 -0.02301119 -0.00014552628 0.019344999 -11.959485 950697.2 950697.19 950697.18 -0.02301119 -0.00014552628 0.019344999 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4698297e-06 -2.4692127e-06 -2.4692127e-06) to (6.0736497 6.0721325 6.0721325) with tilt (-1.9731308e-14 1.054306e-15 -1.4824421e-15) triclinic box = (-2.4698297e-06 -2.4698297e-06 -2.4692127e-06) to (6.0736497 6.0736497 6.0721325) with tilt (-1.9731308e-14 1.054306e-15 -1.4824421e-15) triclinic box = (-2.4698297e-06 -2.4698297e-06 -2.4698297e-06) to (6.0736497 6.0736497 6.0736497) with tilt (-1.9731308e-14 1.054306e-15 -1.4824421e-15) triclinic box = (-2.4698297e-06 -2.4698297e-06 -2.4698297e-06) to (6.0736497 6.0736497 6.0736497) with tilt (-1.9736239e-14 1.054306e-15 -1.4824421e-15) triclinic box = (-2.4698297e-06 -2.4698297e-06 -2.4698297e-06) to (6.0736497 6.0736497 6.0736497) with tilt (-1.9736239e-14 1.0545694e-15 -1.4824421e-15) triclinic box = (-2.4698297e-06 -2.4698297e-06 -2.4698297e-06) to (6.0736497 6.0736497 6.0736497) with tilt (-1.9736239e-14 1.0545694e-15 -1.4828125e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18253378 estimated absolute RMS force accuracy = 1.6366006e-05 estimated relative force accuracy = 1.1365562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0017454453 -11.957192 948850.45 948850.39 948850.39 -0.018625669 -0.014795486 -0.0046135806 -11.957192 948850.45 948850.39 948850.39 -0.018625669 -0.014795486 -0.0046135806 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4704467e-06 -2.4698297e-06 -2.4698297e-06) to (6.075167 6.0736497 6.0736497) with tilt (-1.9736239e-14 1.0545694e-15 -1.4828125e-15) triclinic box = (-2.4704467e-06 -2.4704467e-06 -2.4698297e-06) to (6.075167 6.075167 6.0736497) with tilt (-1.9736239e-14 1.0545694e-15 -1.4828125e-15) triclinic box = (-2.4704467e-06 -2.4704467e-06 -2.4704467e-06) to (6.075167 6.075167 6.075167) with tilt (-1.9736239e-14 1.0545694e-15 -1.4828125e-15) triclinic box = (-2.4704467e-06 -2.4704467e-06 -2.4704467e-06) to (6.075167 6.075167 6.075167) with tilt (-1.9741169e-14 1.0545694e-15 -1.4828125e-15) triclinic box = (-2.4704467e-06 -2.4704467e-06 -2.4704467e-06) to (6.075167 6.075167 6.075167) with tilt (-1.9741169e-14 1.0548328e-15 -1.4828125e-15) triclinic box = (-2.4704467e-06 -2.4704467e-06 -2.4704467e-06) to (6.075167 6.075167 6.075167) with tilt (-1.9741169e-14 1.0548328e-15 -1.483183e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18253121 estimated absolute RMS force accuracy = 1.6364622e-05 estimated relative force accuracy = 1.1364601e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.001755546 -11.954886 947008.49 947008.55 947008.51 0.040883951 0.0068004998 0.030199563 -11.954886 947008.49 947008.55 947008.51 0.040883951 0.0068004998 0.030199563 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4710637e-06 -2.4704467e-06 -2.4704467e-06) to (6.0766843 6.075167 6.075167) with tilt (-1.9741169e-14 1.0548328e-15 -1.483183e-15) triclinic box = (-2.4710637e-06 -2.4710637e-06 -2.4704467e-06) to (6.0766843 6.0766843 6.075167) with tilt (-1.9741169e-14 1.0548328e-15 -1.483183e-15) triclinic box = (-2.4710637e-06 -2.4710637e-06 -2.4710637e-06) to (6.0766843 6.0766843 6.0766843) with tilt (-1.9741169e-14 1.0548328e-15 -1.483183e-15) triclinic box = (-2.4710637e-06 -2.4710637e-06 -2.4710637e-06) to (6.0766843 6.0766843 6.0766843) with tilt (-1.9746099e-14 1.0548328e-15 -1.483183e-15) triclinic box = (-2.4710637e-06 -2.4710637e-06 -2.4710637e-06) to (6.0766843 6.0766843 6.0766843) with tilt (-1.9746099e-14 1.0550963e-15 -1.483183e-15) triclinic box = (-2.4710637e-06 -2.4710637e-06 -2.4710637e-06) to (6.0766843 6.0766843 6.0766843) with tilt (-1.9746099e-14 1.0550963e-15 -1.4835534e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18252865 estimated absolute RMS force accuracy = 1.6363238e-05 estimated relative force accuracy = 1.136364e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0017663773 -11.952592 945169.25 945169.24 945169.26 0.018495495 0.015030413 -0.0086806049 -11.952592 945169.25 945169.24 945169.26 0.018495495 0.015030413 -0.0086806049 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4716807e-06 -2.4710637e-06 -2.4710637e-06) to (6.0782016 6.0766843 6.0766843) with tilt (-1.9746099e-14 1.0550963e-15 -1.4835534e-15) triclinic box = (-2.4716807e-06 -2.4716807e-06 -2.4710637e-06) to (6.0782016 6.0782016 6.0766843) with tilt (-1.9746099e-14 1.0550963e-15 -1.4835534e-15) triclinic box = (-2.4716807e-06 -2.4716807e-06 -2.4716807e-06) to (6.0782016 6.0782016 6.0782016) with tilt (-1.9746099e-14 1.0550963e-15 -1.4835534e-15) triclinic box = (-2.4716807e-06 -2.4716807e-06 -2.4716807e-06) to (6.0782016 6.0782016 6.0782016) with tilt (-1.975103e-14 1.0550963e-15 -1.4835534e-15) triclinic box = (-2.4716807e-06 -2.4716807e-06 -2.4716807e-06) to (6.0782016 6.0782016 6.0782016) with tilt (-1.975103e-14 1.0553597e-15 -1.4835534e-15) triclinic box = (-2.4716807e-06 -2.4716807e-06 -2.4716807e-06) to (6.0782016 6.0782016 6.0782016) with tilt (-1.975103e-14 1.0553597e-15 -1.4839238e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18252608 estimated absolute RMS force accuracy = 1.6361856e-05 estimated relative force accuracy = 1.136268e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0017766016 -11.950311 943332.77 943332.8 943332.79 0.0011570236 -0.016706979 -0.0081371936 -11.950311 943332.77 943332.8 943332.79 0.0011570236 -0.016706979 -0.0081371936 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4722977e-06 -2.4716807e-06 -2.4716807e-06) to (6.0797188 6.0782016 6.0782016) with tilt (-1.975103e-14 1.0553597e-15 -1.4839238e-15) triclinic box = (-2.4722977e-06 -2.4722977e-06 -2.4716807e-06) to (6.0797188 6.0797188 6.0782016) with tilt (-1.975103e-14 1.0553597e-15 -1.4839238e-15) triclinic box = (-2.4722977e-06 -2.4722977e-06 -2.4722977e-06) to (6.0797188 6.0797188 6.0797188) with tilt (-1.975103e-14 1.0553597e-15 -1.4839238e-15) triclinic box = (-2.4722977e-06 -2.4722977e-06 -2.4722977e-06) to (6.0797188 6.0797188 6.0797188) with tilt (-1.975596e-14 1.0553597e-15 -1.4839238e-15) triclinic box = (-2.4722977e-06 -2.4722977e-06 -2.4722977e-06) to (6.0797188 6.0797188 6.0797188) with tilt (-1.975596e-14 1.0556232e-15 -1.4839238e-15) triclinic box = (-2.4722977e-06 -2.4722977e-06 -2.4722977e-06) to (6.0797188 6.0797188 6.0797188) with tilt (-1.975596e-14 1.0556232e-15 -1.4842942e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18252352 estimated absolute RMS force accuracy = 1.6360476e-05 estimated relative force accuracy = 1.1361722e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0017870986 -11.948005 941506.69 941506.71 941506.73 -0.0051508593 0.0026049559 -0.0086204313 -11.948005 941506.69 941506.71 941506.73 -0.0051508593 0.0026049559 -0.0086204313 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4729147e-06 -2.4722977e-06 -2.4722977e-06) to (6.0812361 6.0797188 6.0797188) with tilt (-1.975596e-14 1.0556232e-15 -1.4842942e-15) triclinic box = (-2.4729147e-06 -2.4729147e-06 -2.4722977e-06) to (6.0812361 6.0812361 6.0797188) with tilt (-1.975596e-14 1.0556232e-15 -1.4842942e-15) triclinic box = (-2.4729147e-06 -2.4729147e-06 -2.4729147e-06) to (6.0812361 6.0812361 6.0812361) with tilt (-1.975596e-14 1.0556232e-15 -1.4842942e-15) triclinic box = (-2.4729147e-06 -2.4729147e-06 -2.4729147e-06) to (6.0812361 6.0812361 6.0812361) with tilt (-1.976089e-14 1.0556232e-15 -1.4842942e-15) triclinic box = (-2.4729147e-06 -2.4729147e-06 -2.4729147e-06) to (6.0812361 6.0812361 6.0812361) with tilt (-1.976089e-14 1.0558866e-15 -1.4842942e-15) triclinic box = (-2.4729147e-06 -2.4729147e-06 -2.4729147e-06) to (6.0812361 6.0812361 6.0812361) with tilt (-1.976089e-14 1.0558866e-15 -1.4846647e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18252096 estimated absolute RMS force accuracy = 1.6359096e-05 estimated relative force accuracy = 1.1360764e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0017971956 -11.945702 939679.77 939679.81 939679.78 0.0222954 -0.006090978 0.00054264485 -11.945702 939679.77 939679.81 939679.78 0.0222954 -0.006090978 0.00054264485 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39724 ave 39724 max 39724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39724 Ave neighs/atom = 1986.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4735317e-06 -2.4729147e-06 -2.4729147e-06) to (6.0827534 6.0812361 6.0812361) with tilt (-1.976089e-14 1.0558866e-15 -1.4846647e-15) triclinic box = (-2.4735317e-06 -2.4735317e-06 -2.4729147e-06) to (6.0827534 6.0827534 6.0812361) with tilt (-1.976089e-14 1.0558866e-15 -1.4846647e-15) triclinic box = (-2.4735317e-06 -2.4735317e-06 -2.4735317e-06) to (6.0827534 6.0827534 6.0827534) with tilt (-1.976089e-14 1.0558866e-15 -1.4846647e-15) triclinic box = (-2.4735317e-06 -2.4735317e-06 -2.4735317e-06) to (6.0827534 6.0827534 6.0827534) with tilt (-1.9765821e-14 1.0558866e-15 -1.4846647e-15) triclinic box = (-2.4735317e-06 -2.4735317e-06 -2.4735317e-06) to (6.0827534 6.0827534 6.0827534) with tilt (-1.9765821e-14 1.0561501e-15 -1.4846647e-15) triclinic box = (-2.4735317e-06 -2.4735317e-06 -2.4735317e-06) to (6.0827534 6.0827534 6.0827534) with tilt (-1.9765821e-14 1.0561501e-15 -1.4850351e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18251839 estimated absolute RMS force accuracy = 1.6357718e-05 estimated relative force accuracy = 1.1359807e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0018079991 -11.943435 937852.69 937852.73 937852.7 -0.013218003 -0.0013744595 -8.5035678e-05 -11.943435 937852.69 937852.73 937852.7 -0.013218003 -0.0013744595 -8.5035678e-05 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39652 ave 39652 max 39652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39652 Ave neighs/atom = 1982.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4741487e-06 -2.4735317e-06 -2.4735317e-06) to (6.0842707 6.0827534 6.0827534) with tilt (-1.9765821e-14 1.0561501e-15 -1.4850351e-15) triclinic box = (-2.4741487e-06 -2.4741487e-06 -2.4735317e-06) to (6.0842707 6.0842707 6.0827534) with tilt (-1.9765821e-14 1.0561501e-15 -1.4850351e-15) triclinic box = (-2.4741487e-06 -2.4741487e-06 -2.4741487e-06) to (6.0842707 6.0842707 6.0842707) with tilt (-1.9765821e-14 1.0561501e-15 -1.4850351e-15) triclinic box = (-2.4741487e-06 -2.4741487e-06 -2.4741487e-06) to (6.0842707 6.0842707 6.0842707) with tilt (-1.9770751e-14 1.0561501e-15 -1.4850351e-15) triclinic box = (-2.4741487e-06 -2.4741487e-06 -2.4741487e-06) to (6.0842707 6.0842707 6.0842707) with tilt (-1.9770751e-14 1.0564135e-15 -1.4850351e-15) triclinic box = (-2.4741487e-06 -2.4741487e-06 -2.4741487e-06) to (6.0842707 6.0842707 6.0842707) with tilt (-1.9770751e-14 1.0564135e-15 -1.4854055e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18251583 estimated absolute RMS force accuracy = 1.6356341e-05 estimated relative force accuracy = 1.135885e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0018177982 -11.941115 936035.44 936035.43 936035.41 -0.014513798 0.012308063 -0.015141166 -11.941115 936035.44 936035.43 936035.41 -0.014513798 0.012308063 -0.015141166 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4747657e-06 -2.4741487e-06 -2.4741487e-06) to (6.0857879 6.0842707 6.0842707) with tilt (-1.9770751e-14 1.0564135e-15 -1.4854055e-15) triclinic box = (-2.4747657e-06 -2.4747657e-06 -2.4741487e-06) to (6.0857879 6.0857879 6.0842707) with tilt (-1.9770751e-14 1.0564135e-15 -1.4854055e-15) triclinic box = (-2.4747657e-06 -2.4747657e-06 -2.4747657e-06) to (6.0857879 6.0857879 6.0857879) with tilt (-1.9770751e-14 1.0564135e-15 -1.4854055e-15) triclinic box = (-2.4747657e-06 -2.4747657e-06 -2.4747657e-06) to (6.0857879 6.0857879 6.0857879) with tilt (-1.9775682e-14 1.0564135e-15 -1.4854055e-15) triclinic box = (-2.4747657e-06 -2.4747657e-06 -2.4747657e-06) to (6.0857879 6.0857879 6.0857879) with tilt (-1.9775682e-14 1.056677e-15 -1.4854055e-15) triclinic box = (-2.4747657e-06 -2.4747657e-06 -2.4747657e-06) to (6.0857879 6.0857879 6.0857879) with tilt (-1.9775682e-14 1.056677e-15 -1.4857759e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18251327 estimated absolute RMS force accuracy = 1.6354966e-05 estimated relative force accuracy = 1.1357895e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0018284874 -11.938823 934218.89 934218.91 934218.89 -0.015088058 -0.024233145 0.011935049 -11.938823 934218.89 934218.91 934218.89 -0.015088058 -0.024233145 0.011935049 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4753827e-06 -2.4747657e-06 -2.4747657e-06) to (6.0873052 6.0857879 6.0857879) with tilt (-1.9775682e-14 1.056677e-15 -1.4857759e-15) triclinic box = (-2.4753827e-06 -2.4753827e-06 -2.4747657e-06) to (6.0873052 6.0873052 6.0857879) with tilt (-1.9775682e-14 1.056677e-15 -1.4857759e-15) triclinic box = (-2.4753827e-06 -2.4753827e-06 -2.4753827e-06) to (6.0873052 6.0873052 6.0873052) with tilt (-1.9775682e-14 1.056677e-15 -1.4857759e-15) triclinic box = (-2.4753827e-06 -2.4753827e-06 -2.4753827e-06) to (6.0873052 6.0873052 6.0873052) with tilt (-1.9780612e-14 1.056677e-15 -1.4857759e-15) triclinic box = (-2.4753827e-06 -2.4753827e-06 -2.4753827e-06) to (6.0873052 6.0873052 6.0873052) with tilt (-1.9780612e-14 1.0569404e-15 -1.4857759e-15) triclinic box = (-2.4753827e-06 -2.4753827e-06 -2.4753827e-06) to (6.0873052 6.0873052 6.0873052) with tilt (-1.9780612e-14 1.0569404e-15 -1.4861464e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18251071 estimated absolute RMS force accuracy = 1.6353591e-05 estimated relative force accuracy = 1.135694e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0018383562 -11.936532 932405.73 932405.72 932405.78 0.0037780167 0.0010629395 0.0041411694 -11.936532 932405.73 932405.72 932405.78 0.0037780167 0.0010629395 0.0041411694 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4759997e-06 -2.4753827e-06 -2.4753827e-06) to (6.0888225 6.0873052 6.0873052) with tilt (-1.9780612e-14 1.0569404e-15 -1.4861464e-15) triclinic box = (-2.4759997e-06 -2.4759997e-06 -2.4753827e-06) to (6.0888225 6.0888225 6.0873052) with tilt (-1.9780612e-14 1.0569404e-15 -1.4861464e-15) triclinic box = (-2.4759997e-06 -2.4759997e-06 -2.4759997e-06) to (6.0888225 6.0888225 6.0888225) with tilt (-1.9780612e-14 1.0569404e-15 -1.4861464e-15) triclinic box = (-2.4759997e-06 -2.4759997e-06 -2.4759997e-06) to (6.0888225 6.0888225 6.0888225) with tilt (-1.9785542e-14 1.0569404e-15 -1.4861464e-15) triclinic box = (-2.4759997e-06 -2.4759997e-06 -2.4759997e-06) to (6.0888225 6.0888225 6.0888225) with tilt (-1.9785542e-14 1.0572039e-15 -1.4861464e-15) triclinic box = (-2.4759997e-06 -2.4759997e-06 -2.4759997e-06) to (6.0888225 6.0888225 6.0888225) with tilt (-1.9785542e-14 1.0572039e-15 -1.4865168e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18250815 estimated absolute RMS force accuracy = 1.6352218e-05 estimated relative force accuracy = 1.1355987e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0018493011 -11.934237 930596.75 930596.73 930596.74 0.013148808 0.0057382621 -0.0061378207 -11.934237 930596.75 930596.73 930596.74 0.013148808 0.0057382621 -0.0061378207 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4766167e-06 -2.4759997e-06 -2.4759997e-06) to (6.0903398 6.0888225 6.0888225) with tilt (-1.9785542e-14 1.0572039e-15 -1.4865168e-15) triclinic box = (-2.4766167e-06 -2.4766167e-06 -2.4759997e-06) to (6.0903398 6.0903398 6.0888225) with tilt (-1.9785542e-14 1.0572039e-15 -1.4865168e-15) triclinic box = (-2.4766167e-06 -2.4766167e-06 -2.4766167e-06) to (6.0903398 6.0903398 6.0903398) with tilt (-1.9785542e-14 1.0572039e-15 -1.4865168e-15) triclinic box = (-2.4766167e-06 -2.4766167e-06 -2.4766167e-06) to (6.0903398 6.0903398 6.0903398) with tilt (-1.9790473e-14 1.0572039e-15 -1.4865168e-15) triclinic box = (-2.4766167e-06 -2.4766167e-06 -2.4766167e-06) to (6.0903398 6.0903398 6.0903398) with tilt (-1.9790473e-14 1.0574673e-15 -1.4865168e-15) triclinic box = (-2.4766167e-06 -2.4766167e-06 -2.4766167e-06) to (6.0903398 6.0903398 6.0903398) with tilt (-1.9790473e-14 1.0574673e-15 -1.4868872e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18250559 estimated absolute RMS force accuracy = 1.6350846e-05 estimated relative force accuracy = 1.1355034e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0018596329 -11.931939 928791.73 928791.7 928791.75 0.0065446063 -0.00063286309 -0.0043134013 -11.931939 928791.73 928791.7 928791.75 0.0065446063 -0.00063286309 -0.0043134013 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4772337e-06 -2.4766167e-06 -2.4766167e-06) to (6.091857 6.0903398 6.0903398) with tilt (-1.9790473e-14 1.0574673e-15 -1.4868872e-15) triclinic box = (-2.4772337e-06 -2.4772337e-06 -2.4766167e-06) to (6.091857 6.091857 6.0903398) with tilt (-1.9790473e-14 1.0574673e-15 -1.4868872e-15) triclinic box = (-2.4772337e-06 -2.4772337e-06 -2.4772337e-06) to (6.091857 6.091857 6.091857) with tilt (-1.9790473e-14 1.0574673e-15 -1.4868872e-15) triclinic box = (-2.4772337e-06 -2.4772337e-06 -2.4772337e-06) to (6.091857 6.091857 6.091857) with tilt (-1.9795403e-14 1.0574673e-15 -1.4868872e-15) triclinic box = (-2.4772337e-06 -2.4772337e-06 -2.4772337e-06) to (6.091857 6.091857 6.091857) with tilt (-1.9795403e-14 1.0577307e-15 -1.4868872e-15) triclinic box = (-2.4772337e-06 -2.4772337e-06 -2.4772337e-06) to (6.091857 6.091857 6.091857) with tilt (-1.9795403e-14 1.0577307e-15 -1.4872576e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18250303 estimated absolute RMS force accuracy = 1.6349475e-05 estimated relative force accuracy = 1.1354082e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0018697023 -11.929647 926990.26 926990.22 926990.24 -0.022867111 0.0062224729 -0.011030478 -11.929647 926990.26 926990.22 926990.24 -0.022867111 0.0062224729 -0.011030478 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4778507e-06 -2.4772337e-06 -2.4772337e-06) to (6.0933743 6.091857 6.091857) with tilt (-1.9795403e-14 1.0577307e-15 -1.4872576e-15) triclinic box = (-2.4778507e-06 -2.4778506e-06 -2.4772337e-06) to (6.0933743 6.0933743 6.091857) with tilt (-1.9795403e-14 1.0577307e-15 -1.4872576e-15) triclinic box = (-2.4778507e-06 -2.4778506e-06 -2.4778506e-06) to (6.0933743 6.0933743 6.0933743) with tilt (-1.9795403e-14 1.0577307e-15 -1.4872576e-15) triclinic box = (-2.4778507e-06 -2.4778506e-06 -2.4778506e-06) to (6.0933743 6.0933743 6.0933743) with tilt (-1.9800333e-14 1.0577307e-15 -1.4872576e-15) triclinic box = (-2.4778507e-06 -2.4778506e-06 -2.4778506e-06) to (6.0933743 6.0933743 6.0933743) with tilt (-1.9800333e-14 1.0579942e-15 -1.4872576e-15) triclinic box = (-2.4778507e-06 -2.4778506e-06 -2.4778506e-06) to (6.0933743 6.0933743 6.0933743) with tilt (-1.9800333e-14 1.0579942e-15 -1.4876281e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18250047 estimated absolute RMS force accuracy = 1.6348106e-05 estimated relative force accuracy = 1.1353131e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0018797908 -11.927354 925192.27 925192.32 925192.33 0.0034328067 0.024168964 0.0038502657 -11.927354 925192.27 925192.32 925192.33 0.0034328067 0.024168964 0.0038502657 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4784677e-06 -2.4778506e-06 -2.4778506e-06) to (6.0948916 6.0933743 6.0933743) with tilt (-1.9800333e-14 1.0579942e-15 -1.4876281e-15) triclinic box = (-2.4784677e-06 -2.4784676e-06 -2.4778506e-06) to (6.0948916 6.0948916 6.0933743) with tilt (-1.9800333e-14 1.0579942e-15 -1.4876281e-15) triclinic box = (-2.4784677e-06 -2.4784676e-06 -2.4784676e-06) to (6.0948916 6.0948916 6.0948916) with tilt (-1.9800333e-14 1.0579942e-15 -1.4876281e-15) triclinic box = (-2.4784677e-06 -2.4784676e-06 -2.4784676e-06) to (6.0948916 6.0948916 6.0948916) with tilt (-1.9805264e-14 1.0579942e-15 -1.4876281e-15) triclinic box = (-2.4784677e-06 -2.4784676e-06 -2.4784676e-06) to (6.0948916 6.0948916 6.0948916) with tilt (-1.9805264e-14 1.0582576e-15 -1.4876281e-15) triclinic box = (-2.4784677e-06 -2.4784676e-06 -2.4784676e-06) to (6.0948916 6.0948916 6.0948916) with tilt (-1.9805264e-14 1.0582576e-15 -1.4879985e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249791 estimated absolute RMS force accuracy = 1.6346738e-05 estimated relative force accuracy = 1.1352181e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.00189016 -11.925053 923398.71 923398.66 923398.69 0.0009056181 -0.014206867 -0.0024589057 -11.925053 923398.71 923398.66 923398.69 0.0009056181 -0.014206867 -0.0024589057 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4790846e-06 -2.4784676e-06 -2.4784676e-06) to (6.0964089 6.0948916 6.0948916) with tilt (-1.9805264e-14 1.0582576e-15 -1.4879985e-15) triclinic box = (-2.4790846e-06 -2.4790846e-06 -2.4784676e-06) to (6.0964089 6.0964089 6.0948916) with tilt (-1.9805264e-14 1.0582576e-15 -1.4879985e-15) triclinic box = (-2.4790846e-06 -2.4790846e-06 -2.4790846e-06) to (6.0964089 6.0964089 6.0964089) with tilt (-1.9805264e-14 1.0582576e-15 -1.4879985e-15) triclinic box = (-2.4790846e-06 -2.4790846e-06 -2.4790846e-06) to (6.0964089 6.0964089 6.0964089) with tilt (-1.9810194e-14 1.0582576e-15 -1.4879985e-15) triclinic box = (-2.4790846e-06 -2.4790846e-06 -2.4790846e-06) to (6.0964089 6.0964089 6.0964089) with tilt (-1.9810194e-14 1.0585211e-15 -1.4879985e-15) triclinic box = (-2.4790846e-06 -2.4790846e-06 -2.4790846e-06) to (6.0964089 6.0964089 6.0964089) with tilt (-1.9810194e-14 1.0585211e-15 -1.4883689e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249536 estimated absolute RMS force accuracy = 1.6345371e-05 estimated relative force accuracy = 1.1351232e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0019011252 -11.922757 921608.26 921608.22 921608.22 -0.00055903099 -0.012162951 0.007809145 -11.922757 921608.26 921608.22 921608.22 -0.00055903099 -0.012162951 0.007809145 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4797016e-06 -2.4790846e-06 -2.4790846e-06) to (6.0979261 6.0964089 6.0964089) with tilt (-1.9810194e-14 1.0585211e-15 -1.4883689e-15) triclinic box = (-2.4797016e-06 -2.4797016e-06 -2.4790846e-06) to (6.0979261 6.0979261 6.0964089) with tilt (-1.9810194e-14 1.0585211e-15 -1.4883689e-15) triclinic box = (-2.4797016e-06 -2.4797016e-06 -2.4797016e-06) to (6.0979261 6.0979261 6.0979261) with tilt (-1.9810194e-14 1.0585211e-15 -1.4883689e-15) triclinic box = (-2.4797016e-06 -2.4797016e-06 -2.4797016e-06) to (6.0979261 6.0979261 6.0979261) with tilt (-1.9815124e-14 1.0585211e-15 -1.4883689e-15) triclinic box = (-2.4797016e-06 -2.4797016e-06 -2.4797016e-06) to (6.0979261 6.0979261 6.0979261) with tilt (-1.9815124e-14 1.0587845e-15 -1.4883689e-15) triclinic box = (-2.4797016e-06 -2.4797016e-06 -2.4797016e-06) to (6.0979261 6.0979261 6.0979261) with tilt (-1.9815124e-14 1.0587845e-15 -1.4887393e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824928 estimated absolute RMS force accuracy = 1.6344005e-05 estimated relative force accuracy = 1.1350283e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0019101893 -11.920467 919820.33 919820.38 919820.37 0.0087561405 -0.0055667594 -0.016738461 -11.920467 919820.33 919820.38 919820.37 0.0087561405 -0.0055667594 -0.016738461 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4803186e-06 -2.4797016e-06 -2.4797016e-06) to (6.0994434 6.0979261 6.0979261) with tilt (-1.9815124e-14 1.0587845e-15 -1.4887393e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4797016e-06) to (6.0994434 6.0994434 6.0979261) with tilt (-1.9815124e-14 1.0587845e-15 -1.4887393e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9815124e-14 1.0587845e-15 -1.4887393e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.0587845e-15 -1.4887393e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.059048e-15 -1.4887393e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.059048e-15 -1.4891098e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249024 estimated absolute RMS force accuracy = 1.6342641e-05 estimated relative force accuracy = 1.1349336e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 842 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0.0019206456 -11.918167 918037.61 918037.57 918037.61 0.0028484069 -0.024667997 -0.0078969161 -11.918167 918037.61 918037.57 918037.61 0.0028484069 -0.024667997 -0.0078969161 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 918037.5951416909229 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.059048e-15 -1.4891098e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.059048e-15 -1.4891098e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.059048e-15 -1.4891098e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.059048e-15 -1.4891098e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.059048e-15 -1.4891098e-15) triclinic box = (-2.4803186e-06 -2.4803186e-06 -2.4803186e-06) to (6.0994434 6.0994434 6.0994434) with tilt (-1.9820055e-14 1.059048e-15 -1.4891098e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249024 estimated absolute RMS force accuracy = 1.6342641e-05 estimated relative force accuracy = 1.1349336e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 842 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 842 0 -11.918167 918037.61 918037.57 918037.61 0.0028484071 -0.024667997 -0.0078969165 -11.918167 918037.61 918037.57 918037.61 0.0028484071 -0.024667997 -0.0078969165 845 0 -11.918167 918037.27 918037.27 918037.27 -0.01021693 0.0067298063 -0.015244321 -11.918167 918037.27 918037.27 918037.27 -0.01021693 0.0067298063 -0.015244321 Loop time of 0.0677928 on 1 procs for 3 steps with 20 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9181665211061 -11.918167297657 -11.918167297657 Force two-norm initial, final = 225.20698 225.20692 Force max component initial, final = 130.02331 130.02327 Final line search alpha, max atom move = 2.9338573e-12 3.8146973e-10 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058758 | 0.058758 | 0.058758 | 0.0 | 86.67 Bond | 1.6642e-05 | 1.6642e-05 | 1.6642e-05 | 0.0 | 0.02 Kspace | 0.00025193 | 0.00025193 | 0.00025193 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036383 | 0.0036383 | 0.0036383 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.107e-05 | 1.107e-05 | 1.107e-05 | 0.0 | 0.02 Other | | 0.005117 | | | 7.55 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249024 estimated absolute RMS force accuracy = 1.6342641e-05 estimated relative force accuracy = 1.1349336e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 845 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 845 0.0019207089 -11.918167 918037.21 918037.21 918037.21 -0.010212568 0.0067261404 -0.015249398 -11.918167 918037.21 918037.21 918037.21 -0.010212568 0.0067261404 -0.015249398 871 0.0017145328 -11.918168 918037.59 918037.61 918037.6 -0.0075461673 -0.0019671907 -0.0041718634 -11.918168 918037.59 918037.61 918037.6 -0.0075461673 -0.0019671907 -0.0041718634 Loop time of 0.0342832 on 1 procs for 26 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.918167297663 -11.9181682430938 -11.9181682468323 Force two-norm initial, final = 0.011093933 0.0099752115 Force max component initial, final = 0.0019207089 0.0017145328 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031955 | 0.031955 | 0.031955 | 0.0 | 93.21 Bond | 6.573e-06 | 6.573e-06 | 6.573e-06 | 0.0 | 0.02 Kspace | 0.00013094 | 0.00013094 | 0.00013094 | 0.0 | 0.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 5.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000182 | | | 0.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 45 =========================== Changing box ... triclinic box = (-2.5466311e-06 -2.5594283e-06 -2.5594283e-06) to (6.0689463 6.0994435 6.0994435) with tilt (-1.9346697e-14 -2.9714197e-15 -2.9022655e-15) triclinic box = (-2.5466311e-06 -2.5466311e-06 -2.5594283e-06) to (6.0689463 6.0689463 6.0994435) with tilt (-1.9346697e-14 -2.9714197e-15 -2.9022655e-15) triclinic box = (-2.5466311e-06 -2.5466311e-06 -2.5466311e-06) to (6.0689463 6.0689463 6.0689463) with tilt (-1.9346697e-14 -2.9714197e-15 -2.9022655e-15) triclinic box = (-2.5466311e-06 -2.5466311e-06 -2.5466311e-06) to (6.0689463 6.0689463 6.0689463) with tilt (-1.9249963e-14 -2.9714197e-15 -2.9022655e-15) triclinic box = (-2.5466311e-06 -2.5466311e-06 -2.5466311e-06) to (6.0689463 6.0689463 6.0689463) with tilt (-1.9249963e-14 -2.9565626e-15 -2.9022655e-15) triclinic box = (-2.5466311e-06 -2.5466311e-06 -2.5466311e-06) to (6.0689463 6.0689463 6.0689463) with tilt (-1.9249963e-14 -2.9565626e-15 -2.8877542e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18254174 estimated absolute RMS force accuracy = 1.6370306e-05 estimated relative force accuracy = 1.1368548e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0015097853 -11.9643 954583.86 954583.91 954583.94 0.038086608 0.03141844 -0.0095982401 -11.9643 954583.86 954583.91 954583.94 0.038086608 0.03141844 -0.0095982401 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39892 ave 39892 max 39892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39892 Ave neighs/atom = 1994.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.547271e-06 -2.5466311e-06 -2.5466311e-06) to (6.0704711 6.0689463 6.0689463) with tilt (-1.9249963e-14 -2.9565626e-15 -2.8877542e-15) triclinic box = (-2.547271e-06 -2.547271e-06 -2.5466311e-06) to (6.0704711 6.0704711 6.0689463) with tilt (-1.9249963e-14 -2.9565626e-15 -2.8877542e-15) triclinic box = (-2.547271e-06 -2.547271e-06 -2.547271e-06) to (6.0704711 6.0704711 6.0704711) with tilt (-1.9249963e-14 -2.9565626e-15 -2.8877542e-15) triclinic box = (-2.547271e-06 -2.547271e-06 -2.547271e-06) to (6.0704711 6.0704711 6.0704711) with tilt (-1.92548e-14 -2.9565626e-15 -2.8877542e-15) triclinic box = (-2.547271e-06 -2.547271e-06 -2.547271e-06) to (6.0704711 6.0704711 6.0704711) with tilt (-1.92548e-14 -2.9573054e-15 -2.8877542e-15) triclinic box = (-2.547271e-06 -2.547271e-06 -2.547271e-06) to (6.0704711 6.0704711 6.0704711) with tilt (-1.92548e-14 -2.9573054e-15 -2.8884797e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18253916 estimated absolute RMS force accuracy = 1.6368911e-05 estimated relative force accuracy = 1.1367579e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0015205364 -11.96199 952720.07 952720.08 952720.07 0.031537777 -0.00665213 0.0078233518 -11.96199 952720.07 952720.08 952720.07 0.031537777 -0.00665213 0.0078233518 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5479108e-06 -2.547271e-06 -2.547271e-06) to (6.071996 6.0704711 6.0704711) with tilt (-1.92548e-14 -2.9573054e-15 -2.8884797e-15) triclinic box = (-2.5479108e-06 -2.5479108e-06 -2.547271e-06) to (6.071996 6.071996 6.0704711) with tilt (-1.92548e-14 -2.9573054e-15 -2.8884797e-15) triclinic box = (-2.5479108e-06 -2.5479108e-06 -2.5479108e-06) to (6.071996 6.071996 6.071996) with tilt (-1.92548e-14 -2.9573054e-15 -2.8884797e-15) triclinic box = (-2.5479108e-06 -2.5479108e-06 -2.5479108e-06) to (6.071996 6.071996 6.071996) with tilt (-1.9259637e-14 -2.9573054e-15 -2.8884797e-15) triclinic box = (-2.5479108e-06 -2.5479108e-06 -2.5479108e-06) to (6.071996 6.071996 6.071996) with tilt (-1.9259637e-14 -2.9580483e-15 -2.8884797e-15) triclinic box = (-2.5479108e-06 -2.5479108e-06 -2.5479108e-06) to (6.071996 6.071996 6.071996) with tilt (-1.9259637e-14 -2.9580483e-15 -2.8892053e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18253658 estimated absolute RMS force accuracy = 1.6367517e-05 estimated relative force accuracy = 1.1366611e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0015321258 -11.959689 950863.9 950863.86 950863.88 -0.018547184 0.012340327 -0.012200086 -11.959689 950863.9 950863.86 950863.88 -0.018547184 0.012340327 -0.012200086 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5485507e-06 -2.5479108e-06 -2.5479108e-06) to (6.0735209 6.071996 6.071996) with tilt (-1.9259637e-14 -2.9580483e-15 -2.8892053e-15) triclinic box = (-2.5485507e-06 -2.5485507e-06 -2.5479108e-06) to (6.0735209 6.0735209 6.071996) with tilt (-1.9259637e-14 -2.9580483e-15 -2.8892053e-15) triclinic box = (-2.5485507e-06 -2.5485507e-06 -2.5485507e-06) to (6.0735209 6.0735209 6.0735209) with tilt (-1.9259637e-14 -2.9580483e-15 -2.8892053e-15) triclinic box = (-2.5485507e-06 -2.5485507e-06 -2.5485507e-06) to (6.0735209 6.0735209 6.0735209) with tilt (-1.9264473e-14 -2.9580483e-15 -2.8892053e-15) triclinic box = (-2.5485507e-06 -2.5485507e-06 -2.5485507e-06) to (6.0735209 6.0735209 6.0735209) with tilt (-1.9264473e-14 -2.9587912e-15 -2.8892053e-15) triclinic box = (-2.5485507e-06 -2.5485507e-06 -2.5485507e-06) to (6.0735209 6.0735209 6.0735209) with tilt (-1.9264473e-14 -2.9587912e-15 -2.8899309e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182534 estimated absolute RMS force accuracy = 1.6366124e-05 estimated relative force accuracy = 1.1365644e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0015421258 -11.957388 949007.32 949007.29 949007.3 -0.012201008 0.0049315659 -0.01697946 -11.957388 949007.32 949007.29 949007.3 -0.012201008 0.0049315659 -0.01697946 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39844 ave 39844 max 39844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39844 Ave neighs/atom = 1992.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5491906e-06 -2.5485507e-06 -2.5485507e-06) to (6.0750457 6.0735209 6.0735209) with tilt (-1.9264473e-14 -2.9587912e-15 -2.8899309e-15) triclinic box = (-2.5491906e-06 -2.5491905e-06 -2.5485507e-06) to (6.0750457 6.0750457 6.0735209) with tilt (-1.9264473e-14 -2.9587912e-15 -2.8899309e-15) triclinic box = (-2.5491906e-06 -2.5491905e-06 -2.5491905e-06) to (6.0750457 6.0750457 6.0750457) with tilt (-1.9264473e-14 -2.9587912e-15 -2.8899309e-15) triclinic box = (-2.5491906e-06 -2.5491905e-06 -2.5491905e-06) to (6.0750457 6.0750457 6.0750457) with tilt (-1.926931e-14 -2.9587912e-15 -2.8899309e-15) triclinic box = (-2.5491906e-06 -2.5491905e-06 -2.5491905e-06) to (6.0750457 6.0750457 6.0750457) with tilt (-1.926931e-14 -2.959534e-15 -2.8899309e-15) triclinic box = (-2.5491906e-06 -2.5491905e-06 -2.5491905e-06) to (6.0750457 6.0750457 6.0750457) with tilt (-1.926931e-14 -2.959534e-15 -2.8906564e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18253142 estimated absolute RMS force accuracy = 1.6364732e-05 estimated relative force accuracy = 1.1364678e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0015521064 -11.95507 947155.9 947155.9 947155.88 0.018600398 -0.01189688 0.018870156 -11.95507 947155.9 947155.9 947155.88 0.018600398 -0.01189688 0.018870156 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5498304e-06 -2.5491905e-06 -2.5491905e-06) to (6.0765706 6.0750457 6.0750457) with tilt (-1.926931e-14 -2.959534e-15 -2.8906564e-15) triclinic box = (-2.5498304e-06 -2.5498304e-06 -2.5491905e-06) to (6.0765706 6.0765706 6.0750457) with tilt (-1.926931e-14 -2.959534e-15 -2.8906564e-15) triclinic box = (-2.5498304e-06 -2.5498304e-06 -2.5498304e-06) to (6.0765706 6.0765706 6.0765706) with tilt (-1.926931e-14 -2.959534e-15 -2.8906564e-15) triclinic box = (-2.5498304e-06 -2.5498304e-06 -2.5498304e-06) to (6.0765706 6.0765706 6.0765706) with tilt (-1.9274147e-14 -2.959534e-15 -2.8906564e-15) triclinic box = (-2.5498304e-06 -2.5498304e-06 -2.5498304e-06) to (6.0765706 6.0765706 6.0765706) with tilt (-1.9274147e-14 -2.9602769e-15 -2.8906564e-15) triclinic box = (-2.5498304e-06 -2.5498304e-06 -2.5498304e-06) to (6.0765706 6.0765706 6.0765706) with tilt (-1.9274147e-14 -2.9602769e-15 -2.891382e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18252884 estimated absolute RMS force accuracy = 1.6363342e-05 estimated relative force accuracy = 1.1363712e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.001563252 -11.952764 945307.23 945307.23 945307.2 -0.01541437 0.031274772 -0.0052844698 -11.952764 945307.23 945307.23 945307.2 -0.01541437 0.031274772 -0.0052844698 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5504703e-06 -2.5498304e-06 -2.5498304e-06) to (6.0780954 6.0765706 6.0765706) with tilt (-1.9274147e-14 -2.9602769e-15 -2.891382e-15) triclinic box = (-2.5504703e-06 -2.5504703e-06 -2.5498304e-06) to (6.0780954 6.0780954 6.0765706) with tilt (-1.9274147e-14 -2.9602769e-15 -2.891382e-15) triclinic box = (-2.5504703e-06 -2.5504703e-06 -2.5504703e-06) to (6.0780954 6.0780954 6.0780954) with tilt (-1.9274147e-14 -2.9602769e-15 -2.891382e-15) triclinic box = (-2.5504703e-06 -2.5504703e-06 -2.5504703e-06) to (6.0780954 6.0780954 6.0780954) with tilt (-1.9278983e-14 -2.9602769e-15 -2.891382e-15) triclinic box = (-2.5504703e-06 -2.5504703e-06 -2.5504703e-06) to (6.0780954 6.0780954 6.0780954) with tilt (-1.9278983e-14 -2.9610197e-15 -2.891382e-15) triclinic box = (-2.5504703e-06 -2.5504703e-06 -2.5504703e-06) to (6.0780954 6.0780954 6.0780954) with tilt (-1.9278983e-14 -2.9610197e-15 -2.8921076e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18252626 estimated absolute RMS force accuracy = 1.6361953e-05 estimated relative force accuracy = 1.1362747e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0015728585 -11.950471 943461.4 943461.37 943461.36 0.016599246 -0.0039710587 -0.0012367612 -11.950471 943461.4 943461.37 943461.36 0.016599246 -0.0039710587 -0.0012367612 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5511101e-06 -2.5504703e-06 -2.5504703e-06) to (6.0796203 6.0780954 6.0780954) with tilt (-1.9278983e-14 -2.9610197e-15 -2.8921076e-15) triclinic box = (-2.5511101e-06 -2.5511101e-06 -2.5504703e-06) to (6.0796203 6.0796203 6.0780954) with tilt (-1.9278983e-14 -2.9610197e-15 -2.8921076e-15) triclinic box = (-2.5511101e-06 -2.5511101e-06 -2.5511101e-06) to (6.0796203 6.0796203 6.0796203) with tilt (-1.9278983e-14 -2.9610197e-15 -2.8921076e-15) triclinic box = (-2.5511101e-06 -2.5511101e-06 -2.5511101e-06) to (6.0796203 6.0796203 6.0796203) with tilt (-1.928382e-14 -2.9610197e-15 -2.8921076e-15) triclinic box = (-2.5511101e-06 -2.5511101e-06 -2.5511101e-06) to (6.0796203 6.0796203 6.0796203) with tilt (-1.928382e-14 -2.9617626e-15 -2.8921076e-15) triclinic box = (-2.5511101e-06 -2.5511101e-06 -2.5511101e-06) to (6.0796203 6.0796203 6.0796203) with tilt (-1.928382e-14 -2.9617626e-15 -2.8928331e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18252369 estimated absolute RMS force accuracy = 1.6360565e-05 estimated relative force accuracy = 1.1361784e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0015828752 -11.948156 941625.59 941625.61 941625.55 -0.0045558005 -0.0033606709 0.0096329144 -11.948156 941625.59 941625.61 941625.55 -0.0045558005 -0.0033606709 0.0096329144 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.55175e-06 -2.5511101e-06 -2.5511101e-06) to (6.0811452 6.0796203 6.0796203) with tilt (-1.928382e-14 -2.9617626e-15 -2.8928331e-15) triclinic box = (-2.55175e-06 -2.55175e-06 -2.5511101e-06) to (6.0811452 6.0811452 6.0796203) with tilt (-1.928382e-14 -2.9617626e-15 -2.8928331e-15) triclinic box = (-2.55175e-06 -2.55175e-06 -2.55175e-06) to (6.0811452 6.0811452 6.0811452) with tilt (-1.928382e-14 -2.9617626e-15 -2.8928331e-15) triclinic box = (-2.55175e-06 -2.55175e-06 -2.55175e-06) to (6.0811452 6.0811452 6.0811452) with tilt (-1.9288657e-14 -2.9617626e-15 -2.8928331e-15) triclinic box = (-2.55175e-06 -2.55175e-06 -2.55175e-06) to (6.0811452 6.0811452 6.0811452) with tilt (-1.9288657e-14 -2.9625054e-15 -2.8928331e-15) triclinic box = (-2.55175e-06 -2.55175e-06 -2.55175e-06) to (6.0811452 6.0811452 6.0811452) with tilt (-1.9288657e-14 -2.9625054e-15 -2.8935587e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18252111 estimated absolute RMS force accuracy = 1.6359179e-05 estimated relative force accuracy = 1.1360821e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0015930699 -11.945839 939789.55 939789.58 939789.55 0.043015743 -0.037438272 -0.004620368 -11.945839 939789.55 939789.58 939789.55 0.043015743 -0.037438272 -0.004620368 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39748 ave 39748 max 39748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39748 Ave neighs/atom = 1987.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5523898e-06 -2.55175e-06 -2.55175e-06) to (6.08267 6.0811452 6.0811452) with tilt (-1.9288657e-14 -2.9625054e-15 -2.8935587e-15) triclinic box = (-2.5523898e-06 -2.5523898e-06 -2.55175e-06) to (6.08267 6.08267 6.0811452) with tilt (-1.9288657e-14 -2.9625054e-15 -2.8935587e-15) triclinic box = (-2.5523898e-06 -2.5523898e-06 -2.5523898e-06) to (6.08267 6.08267 6.08267) with tilt (-1.9288657e-14 -2.9625054e-15 -2.8935587e-15) triclinic box = (-2.5523898e-06 -2.5523898e-06 -2.5523898e-06) to (6.08267 6.08267 6.08267) with tilt (-1.9293493e-14 -2.9625054e-15 -2.8935587e-15) triclinic box = (-2.5523898e-06 -2.5523898e-06 -2.5523898e-06) to (6.08267 6.08267 6.08267) with tilt (-1.9293493e-14 -2.9632483e-15 -2.8935587e-15) triclinic box = (-2.5523898e-06 -2.5523898e-06 -2.5523898e-06) to (6.08267 6.08267 6.08267) with tilt (-1.9293493e-14 -2.9632483e-15 -2.8942843e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18251853 estimated absolute RMS force accuracy = 1.6357794e-05 estimated relative force accuracy = 1.1359859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.001603455 -11.943558 937953.49 937953.53 937953.53 0.021596335 0.01650385 0.014299436 -11.943558 937953.49 937953.53 937953.53 0.021596335 0.01650385 0.014299436 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39652 ave 39652 max 39652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39652 Ave neighs/atom = 1982.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5530297e-06 -2.5523898e-06 -2.5523898e-06) to (6.0841949 6.08267 6.08267) with tilt (-1.9293493e-14 -2.9632483e-15 -2.8942843e-15) triclinic box = (-2.5530297e-06 -2.5530297e-06 -2.5523898e-06) to (6.0841949 6.0841949 6.08267) with tilt (-1.9293493e-14 -2.9632483e-15 -2.8942843e-15) triclinic box = (-2.5530297e-06 -2.5530297e-06 -2.5530297e-06) to (6.0841949 6.0841949 6.0841949) with tilt (-1.9293493e-14 -2.9632483e-15 -2.8942843e-15) triclinic box = (-2.5530297e-06 -2.5530297e-06 -2.5530297e-06) to (6.0841949 6.0841949 6.0841949) with tilt (-1.929833e-14 -2.9632483e-15 -2.8942843e-15) triclinic box = (-2.5530297e-06 -2.5530297e-06 -2.5530297e-06) to (6.0841949 6.0841949 6.0841949) with tilt (-1.929833e-14 -2.9639911e-15 -2.8942843e-15) triclinic box = (-2.5530297e-06 -2.5530297e-06 -2.5530297e-06) to (6.0841949 6.0841949 6.0841949) with tilt (-1.929833e-14 -2.9639911e-15 -2.8950098e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18251596 estimated absolute RMS force accuracy = 1.635641e-05 estimated relative force accuracy = 1.1358898e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016133051 -11.941232 936126.27 936126.24 936126.33 0.0075748493 -0.0029501495 0.0099049259 -11.941232 936126.27 936126.24 936126.33 0.0075748493 -0.0029501495 0.0099049259 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5536696e-06 -2.5530297e-06 -2.5530297e-06) to (6.0857197 6.0841949 6.0841949) with tilt (-1.929833e-14 -2.9639911e-15 -2.8950098e-15) triclinic box = (-2.5536696e-06 -2.5536695e-06 -2.5530297e-06) to (6.0857197 6.0857197 6.0841949) with tilt (-1.929833e-14 -2.9639911e-15 -2.8950098e-15) triclinic box = (-2.5536696e-06 -2.5536695e-06 -2.5536695e-06) to (6.0857197 6.0857197 6.0857197) with tilt (-1.929833e-14 -2.9639911e-15 -2.8950098e-15) triclinic box = (-2.5536696e-06 -2.5536695e-06 -2.5536695e-06) to (6.0857197 6.0857197 6.0857197) with tilt (-1.9303167e-14 -2.9639911e-15 -2.8950098e-15) triclinic box = (-2.5536696e-06 -2.5536695e-06 -2.5536695e-06) to (6.0857197 6.0857197 6.0857197) with tilt (-1.9303167e-14 -2.964734e-15 -2.8950098e-15) triclinic box = (-2.5536696e-06 -2.5536695e-06 -2.5536695e-06) to (6.0857197 6.0857197 6.0857197) with tilt (-1.9303167e-14 -2.964734e-15 -2.8957354e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18251338 estimated absolute RMS force accuracy = 1.6355027e-05 estimated relative force accuracy = 1.1357938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016245887 -11.938927 934300.72 934300.73 934300.7 -0.015267495 0.024203444 0.030350178 -11.938927 934300.72 934300.73 934300.7 -0.015267495 0.024203444 0.030350178 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5543094e-06 -2.5536695e-06 -2.5536695e-06) to (6.0872446 6.0857197 6.0857197) with tilt (-1.9303167e-14 -2.964734e-15 -2.8957354e-15) triclinic box = (-2.5543094e-06 -2.5543094e-06 -2.5536695e-06) to (6.0872446 6.0872446 6.0857197) with tilt (-1.9303167e-14 -2.964734e-15 -2.8957354e-15) triclinic box = (-2.5543094e-06 -2.5543094e-06 -2.5543094e-06) to (6.0872446 6.0872446 6.0872446) with tilt (-1.9303167e-14 -2.964734e-15 -2.8957354e-15) triclinic box = (-2.5543094e-06 -2.5543094e-06 -2.5543094e-06) to (6.0872446 6.0872446 6.0872446) with tilt (-1.9308003e-14 -2.964734e-15 -2.8957354e-15) triclinic box = (-2.5543094e-06 -2.5543094e-06 -2.5543094e-06) to (6.0872446 6.0872446 6.0872446) with tilt (-1.9308003e-14 -2.9654769e-15 -2.8957354e-15) triclinic box = (-2.5543094e-06 -2.5543094e-06 -2.5543094e-06) to (6.0872446 6.0872446 6.0872446) with tilt (-1.9308003e-14 -2.9654769e-15 -2.896461e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18251081 estimated absolute RMS force accuracy = 1.6353646e-05 estimated relative force accuracy = 1.1356979e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016335664 -11.936623 932478.41 932478.41 932478.41 0.020857796 0.0030872584 -0.026515275 -11.936623 932478.41 932478.41 932478.41 0.020857796 0.0030872584 -0.026515275 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5549493e-06 -2.5543094e-06 -2.5543094e-06) to (6.0887695 6.0872446 6.0872446) with tilt (-1.9308003e-14 -2.9654769e-15 -2.896461e-15) triclinic box = (-2.5549493e-06 -2.5549493e-06 -2.5543094e-06) to (6.0887695 6.0887695 6.0872446) with tilt (-1.9308003e-14 -2.9654769e-15 -2.896461e-15) triclinic box = (-2.5549493e-06 -2.5549493e-06 -2.5549493e-06) to (6.0887695 6.0887695 6.0887695) with tilt (-1.9308003e-14 -2.9654769e-15 -2.896461e-15) triclinic box = (-2.5549493e-06 -2.5549493e-06 -2.5549493e-06) to (6.0887695 6.0887695 6.0887695) with tilt (-1.931284e-14 -2.9654769e-15 -2.896461e-15) triclinic box = (-2.5549493e-06 -2.5549493e-06 -2.5549493e-06) to (6.0887695 6.0887695 6.0887695) with tilt (-1.931284e-14 -2.9662197e-15 -2.896461e-15) triclinic box = (-2.5549493e-06 -2.5549493e-06 -2.5549493e-06) to (6.0887695 6.0887695 6.0887695) with tilt (-1.931284e-14 -2.9662197e-15 -2.8971865e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18250824 estimated absolute RMS force accuracy = 1.6352266e-05 estimated relative force accuracy = 1.135602e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016441166 -11.934316 930660.09 930660.09 930660.1 -0.027287335 0.028754794 0.015394098 -11.934316 930660.09 930660.09 930660.1 -0.027287335 0.028754794 0.015394098 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5555891e-06 -2.5549493e-06 -2.5549493e-06) to (6.0902943 6.0887695 6.0887695) with tilt (-1.931284e-14 -2.9662197e-15 -2.8971865e-15) triclinic box = (-2.5555891e-06 -2.5555891e-06 -2.5549493e-06) to (6.0902943 6.0902943 6.0887695) with tilt (-1.931284e-14 -2.9662197e-15 -2.8971865e-15) triclinic box = (-2.5555891e-06 -2.5555891e-06 -2.5555891e-06) to (6.0902943 6.0902943 6.0902943) with tilt (-1.931284e-14 -2.9662197e-15 -2.8971865e-15) triclinic box = (-2.5555891e-06 -2.5555891e-06 -2.5555891e-06) to (6.0902943 6.0902943 6.0902943) with tilt (-1.9317677e-14 -2.9662197e-15 -2.8971865e-15) triclinic box = (-2.5555891e-06 -2.5555891e-06 -2.5555891e-06) to (6.0902943 6.0902943 6.0902943) with tilt (-1.9317677e-14 -2.9669626e-15 -2.8971865e-15) triclinic box = (-2.5555891e-06 -2.5555891e-06 -2.5555891e-06) to (6.0902943 6.0902943 6.0902943) with tilt (-1.9317677e-14 -2.9669626e-15 -2.8979121e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18250566 estimated absolute RMS force accuracy = 1.6350887e-05 estimated relative force accuracy = 1.1355063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016541679 -11.932009 928845.88 928845.89 928845.85 0.012595918 -0.0088112354 0.0058797695 -11.932009 928845.88 928845.89 928845.85 0.012595918 -0.0088112354 0.0058797695 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.556229e-06 -2.5555891e-06 -2.5555891e-06) to (6.0918192 6.0902943 6.0902943) with tilt (-1.9317677e-14 -2.9669626e-15 -2.8979121e-15) triclinic box = (-2.556229e-06 -2.556229e-06 -2.5555891e-06) to (6.0918192 6.0918192 6.0902943) with tilt (-1.9317677e-14 -2.9669626e-15 -2.8979121e-15) triclinic box = (-2.556229e-06 -2.556229e-06 -2.556229e-06) to (6.0918192 6.0918192 6.0918192) with tilt (-1.9317677e-14 -2.9669626e-15 -2.8979121e-15) triclinic box = (-2.556229e-06 -2.556229e-06 -2.556229e-06) to (6.0918192 6.0918192 6.0918192) with tilt (-1.9322513e-14 -2.9669626e-15 -2.8979121e-15) triclinic box = (-2.556229e-06 -2.556229e-06 -2.556229e-06) to (6.0918192 6.0918192 6.0918192) with tilt (-1.9322513e-14 -2.9677054e-15 -2.8979121e-15) triclinic box = (-2.556229e-06 -2.556229e-06 -2.556229e-06) to (6.0918192 6.0918192 6.0918192) with tilt (-1.9322513e-14 -2.9677054e-15 -2.8986377e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18250309 estimated absolute RMS force accuracy = 1.6349509e-05 estimated relative force accuracy = 1.1354106e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016647554 -11.929703 927035.46 927035.45 927035.39 -0.032438317 0.016772444 -0.02458149 -11.929703 927035.46 927035.45 927035.39 -0.032438317 0.016772444 -0.02458149 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5568688e-06 -2.556229e-06 -2.556229e-06) to (6.093344 6.0918192 6.0918192) with tilt (-1.9322513e-14 -2.9677054e-15 -2.8986377e-15) triclinic box = (-2.5568688e-06 -2.5568688e-06 -2.556229e-06) to (6.093344 6.093344 6.0918192) with tilt (-1.9322513e-14 -2.9677054e-15 -2.8986377e-15) triclinic box = (-2.5568688e-06 -2.5568688e-06 -2.5568688e-06) to (6.093344 6.093344 6.093344) with tilt (-1.9322513e-14 -2.9677054e-15 -2.8986377e-15) triclinic box = (-2.5568688e-06 -2.5568688e-06 -2.5568688e-06) to (6.093344 6.093344 6.093344) with tilt (-1.932735e-14 -2.9677054e-15 -2.8986377e-15) triclinic box = (-2.5568688e-06 -2.5568688e-06 -2.5568688e-06) to (6.093344 6.093344 6.093344) with tilt (-1.932735e-14 -2.9684483e-15 -2.8986377e-15) triclinic box = (-2.5568688e-06 -2.5568688e-06 -2.5568688e-06) to (6.093344 6.093344 6.093344) with tilt (-1.932735e-14 -2.9684483e-15 -2.8993632e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18250052 estimated absolute RMS force accuracy = 1.6348133e-05 estimated relative force accuracy = 1.135315e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016742877 -11.927398 925228.61 925228.6 925228.58 0.031689796 0.015751697 -0.01817656 -11.927398 925228.61 925228.6 925228.58 0.031689796 0.015751697 -0.01817656 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5575087e-06 -2.5568688e-06 -2.5568688e-06) to (6.0948689 6.093344 6.093344) with tilt (-1.932735e-14 -2.9684483e-15 -2.8993632e-15) triclinic box = (-2.5575087e-06 -2.5575087e-06 -2.5568688e-06) to (6.0948689 6.0948689 6.093344) with tilt (-1.932735e-14 -2.9684483e-15 -2.8993632e-15) triclinic box = (-2.5575087e-06 -2.5575087e-06 -2.5575087e-06) to (6.0948689 6.0948689 6.0948689) with tilt (-1.932735e-14 -2.9684483e-15 -2.8993632e-15) triclinic box = (-2.5575087e-06 -2.5575087e-06 -2.5575087e-06) to (6.0948689 6.0948689 6.0948689) with tilt (-1.9332187e-14 -2.9684483e-15 -2.8993632e-15) triclinic box = (-2.5575087e-06 -2.5575087e-06 -2.5575087e-06) to (6.0948689 6.0948689 6.0948689) with tilt (-1.9332187e-14 -2.9691911e-15 -2.8993632e-15) triclinic box = (-2.5575087e-06 -2.5575087e-06 -2.5575087e-06) to (6.0948689 6.0948689 6.0948689) with tilt (-1.9332187e-14 -2.9691911e-15 -2.9000888e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249795 estimated absolute RMS force accuracy = 1.6346758e-05 estimated relative force accuracy = 1.1352195e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016843078 -11.925087 923425.74 923425.76 923425.71 0.010599262 0.018236538 0.0058138321 -11.925087 923425.74 923425.76 923425.71 0.010599262 0.018236538 0.0058138321 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5581486e-06 -2.5575087e-06 -2.5575087e-06) to (6.0963938 6.0948689 6.0948689) with tilt (-1.9332187e-14 -2.9691911e-15 -2.9000888e-15) triclinic box = (-2.5581486e-06 -2.5581485e-06 -2.5575087e-06) to (6.0963938 6.0963938 6.0948689) with tilt (-1.9332187e-14 -2.9691911e-15 -2.9000888e-15) triclinic box = (-2.5581486e-06 -2.5581485e-06 -2.5581485e-06) to (6.0963938 6.0963938 6.0963938) with tilt (-1.9332187e-14 -2.9691911e-15 -2.9000888e-15) triclinic box = (-2.5581486e-06 -2.5581485e-06 -2.5581485e-06) to (6.0963938 6.0963938 6.0963938) with tilt (-1.9337023e-14 -2.9691911e-15 -2.9000888e-15) triclinic box = (-2.5581486e-06 -2.5581485e-06 -2.5581485e-06) to (6.0963938 6.0963938 6.0963938) with tilt (-1.9337023e-14 -2.969934e-15 -2.9000888e-15) triclinic box = (-2.5581486e-06 -2.5581485e-06 -2.5581485e-06) to (6.0963938 6.0963938 6.0963938) with tilt (-1.9337023e-14 -2.969934e-15 -2.9008144e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249538 estimated absolute RMS force accuracy = 1.6345384e-05 estimated relative force accuracy = 1.1351241e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0016957163 -11.922779 921626.33 921626.33 921626.36 -0.020999728 0.0080429962 -0.020041015 -11.922779 921626.33 921626.33 921626.36 -0.020999728 0.0080429962 -0.020041015 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5587884e-06 -2.5581485e-06 -2.5581485e-06) to (6.0979186 6.0963938 6.0963938) with tilt (-1.9337023e-14 -2.969934e-15 -2.9008144e-15) triclinic box = (-2.5587884e-06 -2.5587884e-06 -2.5581485e-06) to (6.0979186 6.0979186 6.0963938) with tilt (-1.9337023e-14 -2.969934e-15 -2.9008144e-15) triclinic box = (-2.5587884e-06 -2.5587884e-06 -2.5587884e-06) to (6.0979186 6.0979186 6.0979186) with tilt (-1.9337023e-14 -2.969934e-15 -2.9008144e-15) triclinic box = (-2.5587884e-06 -2.5587884e-06 -2.5587884e-06) to (6.0979186 6.0979186 6.0979186) with tilt (-1.934186e-14 -2.969934e-15 -2.9008144e-15) triclinic box = (-2.5587884e-06 -2.5587884e-06 -2.5587884e-06) to (6.0979186 6.0979186 6.0979186) with tilt (-1.934186e-14 -2.9706768e-15 -2.9008144e-15) triclinic box = (-2.5587884e-06 -2.5587884e-06 -2.5587884e-06) to (6.0979186 6.0979186 6.0979186) with tilt (-1.934186e-14 -2.9706768e-15 -2.9015399e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249281 estimated absolute RMS force accuracy = 1.6344012e-05 estimated relative force accuracy = 1.1350288e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017040381 -11.920478 919829.5 919829.48 919829.52 0.024806421 -0.012308191 0.033328801 -11.920478 919829.5 919829.48 919829.52 0.024806421 -0.012308191 0.033328801 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5594283e-06 -2.5587884e-06 -2.5587884e-06) to (6.0994435 6.0979186 6.0979186) with tilt (-1.934186e-14 -2.9706768e-15 -2.9015399e-15) triclinic box = (-2.5594283e-06 -2.5594283e-06 -2.5587884e-06) to (6.0994435 6.0994435 6.0979186) with tilt (-1.934186e-14 -2.9706768e-15 -2.9015399e-15) triclinic box = (-2.5594283e-06 -2.5594283e-06 -2.5594283e-06) to (6.0994435 6.0994435 6.0994435) with tilt (-1.934186e-14 -2.9706768e-15 -2.9015399e-15) triclinic box = (-2.5594283e-06 -2.5594283e-06 -2.5594283e-06) to (6.0994435 6.0994435 6.0994435) with tilt (-1.9346697e-14 -2.9706768e-15 -2.9015399e-15) triclinic box = (-2.5594283e-06 -2.5594283e-06 -2.5594283e-06) to (6.0994435 6.0994435 6.0994435) with tilt (-1.9346697e-14 -2.9714197e-15 -2.9015399e-15) triclinic box = (-2.5594283e-06 -2.5594283e-06 -2.5594283e-06) to (6.0994435 6.0994435 6.0994435) with tilt (-1.9346697e-14 -2.9714197e-15 -2.9022655e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18249024 estimated absolute RMS force accuracy = 1.6342641e-05 estimated relative force accuracy = 1.1349336e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017145328 -11.918168 918037.59 918037.61 918037.6 -0.0075461672 -0.0019671917 -0.0041720294 -11.918168 918037.59 918037.61 918037.6 -0.0075461672 -0.0019671917 -0.0041720294 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5600681e-06 -2.5594283e-06 -2.5594283e-06) to (6.1009683 6.0994435 6.0994435) with tilt (-1.9346697e-14 -2.9714197e-15 -2.9022655e-15) triclinic box = (-2.5600681e-06 -2.5600681e-06 -2.5594283e-06) to (6.1009683 6.1009683 6.0994435) with tilt (-1.9346697e-14 -2.9714197e-15 -2.9022655e-15) triclinic box = (-2.5600681e-06 -2.5600681e-06 -2.5600681e-06) to (6.1009683 6.1009683 6.1009683) with tilt (-1.9346697e-14 -2.9714197e-15 -2.9022655e-15) triclinic box = (-2.5600681e-06 -2.5600681e-06 -2.5600681e-06) to (6.1009683 6.1009683 6.1009683) with tilt (-1.9351533e-14 -2.9714197e-15 -2.9022655e-15) triclinic box = (-2.5600681e-06 -2.5600681e-06 -2.5600681e-06) to (6.1009683 6.1009683 6.1009683) with tilt (-1.9351533e-14 -2.9721625e-15 -2.9022655e-15) triclinic box = (-2.5600681e-06 -2.5600681e-06 -2.5600681e-06) to (6.1009683 6.1009683 6.1009683) with tilt (-1.9351533e-14 -2.9721625e-15 -2.9029911e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18248767 estimated absolute RMS force accuracy = 1.6341271e-05 estimated relative force accuracy = 1.1348384e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017251011 -11.91586 916249.67 916249.68 916249.69 -0.0066952063 0.013037335 -0.0090178774 -11.91586 916249.67 916249.68 916249.69 -0.0066952063 0.013037335 -0.0090178774 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39268 ave 39268 max 39268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39268 Ave neighs/atom = 1963.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.560708e-06 -2.5600681e-06 -2.5600681e-06) to (6.1024932 6.1009683 6.1009683) with tilt (-1.9351533e-14 -2.9721625e-15 -2.9029911e-15) triclinic box = (-2.560708e-06 -2.560708e-06 -2.5600681e-06) to (6.1024932 6.1024932 6.1009683) with tilt (-1.9351533e-14 -2.9721625e-15 -2.9029911e-15) triclinic box = (-2.560708e-06 -2.560708e-06 -2.560708e-06) to (6.1024932 6.1024932 6.1024932) with tilt (-1.9351533e-14 -2.9721625e-15 -2.9029911e-15) triclinic box = (-2.560708e-06 -2.560708e-06 -2.560708e-06) to (6.1024932 6.1024932 6.1024932) with tilt (-1.935637e-14 -2.9721625e-15 -2.9029911e-15) triclinic box = (-2.560708e-06 -2.560708e-06 -2.560708e-06) to (6.1024932 6.1024932 6.1024932) with tilt (-1.935637e-14 -2.9729054e-15 -2.9029911e-15) triclinic box = (-2.560708e-06 -2.560708e-06 -2.560708e-06) to (6.1024932 6.1024932 6.1024932) with tilt (-1.935637e-14 -2.9729054e-15 -2.9037166e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18248511 estimated absolute RMS force accuracy = 1.6339902e-05 estimated relative force accuracy = 1.1347434e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017358548 -11.913552 914464.78 914464.81 914464.83 0.01560504 -0.021773617 -0.0063478778 -11.913552 914464.78 914464.81 914464.83 0.01560504 -0.021773617 -0.0063478778 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38836 ave 38836 max 38836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38836 Ave neighs/atom = 1941.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5613478e-06 -2.560708e-06 -2.560708e-06) to (6.1040181 6.1024932 6.1024932) with tilt (-1.935637e-14 -2.9729054e-15 -2.9037166e-15) triclinic box = (-2.5613478e-06 -2.5613478e-06 -2.560708e-06) to (6.1040181 6.1040181 6.1024932) with tilt (-1.935637e-14 -2.9729054e-15 -2.9037166e-15) triclinic box = (-2.5613478e-06 -2.5613478e-06 -2.5613478e-06) to (6.1040181 6.1040181 6.1040181) with tilt (-1.935637e-14 -2.9729054e-15 -2.9037166e-15) triclinic box = (-2.5613478e-06 -2.5613478e-06 -2.5613478e-06) to (6.1040181 6.1040181 6.1040181) with tilt (-1.9361207e-14 -2.9729054e-15 -2.9037166e-15) triclinic box = (-2.5613478e-06 -2.5613478e-06 -2.5613478e-06) to (6.1040181 6.1040181 6.1040181) with tilt (-1.9361207e-14 -2.9736483e-15 -2.9037166e-15) triclinic box = (-2.5613478e-06 -2.5613478e-06 -2.5613478e-06) to (6.1040181 6.1040181 6.1040181) with tilt (-1.9361207e-14 -2.9736483e-15 -2.9044422e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18248254 estimated absolute RMS force accuracy = 1.6338534e-05 estimated relative force accuracy = 1.1346484e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017446652 -11.911244 912684.83 912684.81 912684.88 0.0076532398 0.0066984538 -0.0051113229 -11.911244 912684.83 912684.81 912684.88 0.0076532398 0.0066984538 -0.0051113229 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38836 ave 38836 max 38836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38836 Ave neighs/atom = 1941.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5619877e-06 -2.5613478e-06 -2.5613478e-06) to (6.1055429 6.1040181 6.1040181) with tilt (-1.9361207e-14 -2.9736483e-15 -2.9044422e-15) triclinic box = (-2.5619877e-06 -2.5619877e-06 -2.5613478e-06) to (6.1055429 6.1055429 6.1040181) with tilt (-1.9361207e-14 -2.9736483e-15 -2.9044422e-15) triclinic box = (-2.5619877e-06 -2.5619877e-06 -2.5619877e-06) to (6.1055429 6.1055429 6.1055429) with tilt (-1.9361207e-14 -2.9736483e-15 -2.9044422e-15) triclinic box = (-2.5619877e-06 -2.5619877e-06 -2.5619877e-06) to (6.1055429 6.1055429 6.1055429) with tilt (-1.9366043e-14 -2.9736483e-15 -2.9044422e-15) triclinic box = (-2.5619877e-06 -2.5619877e-06 -2.5619877e-06) to (6.1055429 6.1055429 6.1055429) with tilt (-1.9366043e-14 -2.9743911e-15 -2.9044422e-15) triclinic box = (-2.5619877e-06 -2.5619877e-06 -2.5619877e-06) to (6.1055429 6.1055429 6.1055429) with tilt (-1.9366043e-14 -2.9743911e-15 -2.9051678e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18247997 estimated absolute RMS force accuracy = 1.6337168e-05 estimated relative force accuracy = 1.1345535e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017558927 -11.908938 910907.59 910907.54 910907.59 -0.0013249693 -0.014776905 0.040217424 -11.908938 910907.59 910907.54 910907.59 -0.0013249693 -0.014776905 0.040217424 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38836 ave 38836 max 38836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38836 Ave neighs/atom = 1941.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5626276e-06 -2.5619877e-06 -2.5619877e-06) to (6.1070678 6.1055429 6.1055429) with tilt (-1.9366043e-14 -2.9743911e-15 -2.9051678e-15) triclinic box = (-2.5626276e-06 -2.5626275e-06 -2.5619877e-06) to (6.1070678 6.1070678 6.1055429) with tilt (-1.9366043e-14 -2.9743911e-15 -2.9051678e-15) triclinic box = (-2.5626276e-06 -2.5626275e-06 -2.5626275e-06) to (6.1070678 6.1070678 6.1070678) with tilt (-1.9366043e-14 -2.9743911e-15 -2.9051678e-15) triclinic box = (-2.5626276e-06 -2.5626275e-06 -2.5626275e-06) to (6.1070678 6.1070678 6.1070678) with tilt (-1.937088e-14 -2.9743911e-15 -2.9051678e-15) triclinic box = (-2.5626276e-06 -2.5626275e-06 -2.5626275e-06) to (6.1070678 6.1070678 6.1070678) with tilt (-1.937088e-14 -2.975134e-15 -2.9051678e-15) triclinic box = (-2.5626276e-06 -2.5626275e-06 -2.5626275e-06) to (6.1070678 6.1070678 6.1070678) with tilt (-1.937088e-14 -2.975134e-15 -2.9058933e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18247741 estimated absolute RMS force accuracy = 1.6335803e-05 estimated relative force accuracy = 1.1344587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017660963 -11.906626 909133.84 909133.76 909133.8 -0.0057861665 -0.0062920858 -0.013885763 -11.906626 909133.84 909133.76 909133.8 -0.0057861665 -0.0062920858 -0.013885763 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38740 ave 38740 max 38740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38740 Ave neighs/atom = 1937 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5632674e-06 -2.5626275e-06 -2.5626275e-06) to (6.1085927 6.1070678 6.1070678) with tilt (-1.937088e-14 -2.975134e-15 -2.9058933e-15) triclinic box = (-2.5632674e-06 -2.5632674e-06 -2.5626275e-06) to (6.1085927 6.1085927 6.1070678) with tilt (-1.937088e-14 -2.975134e-15 -2.9058933e-15) triclinic box = (-2.5632674e-06 -2.5632674e-06 -2.5632674e-06) to (6.1085927 6.1085927 6.1085927) with tilt (-1.937088e-14 -2.975134e-15 -2.9058933e-15) triclinic box = (-2.5632674e-06 -2.5632674e-06 -2.5632674e-06) to (6.1085927 6.1085927 6.1085927) with tilt (-1.9375717e-14 -2.975134e-15 -2.9058933e-15) triclinic box = (-2.5632674e-06 -2.5632674e-06 -2.5632674e-06) to (6.1085927 6.1085927 6.1085927) with tilt (-1.9375717e-14 -2.9758768e-15 -2.9058933e-15) triclinic box = (-2.5632674e-06 -2.5632674e-06 -2.5632674e-06) to (6.1085927 6.1085927 6.1085927) with tilt (-1.9375717e-14 -2.9758768e-15 -2.9066189e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18247484 estimated absolute RMS force accuracy = 1.6334439e-05 estimated relative force accuracy = 1.134364e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017758459 -11.904325 907364.39 907364.38 907364.41 -0.018002994 -0.012852639 0.0014977317 -11.904325 907364.39 907364.38 907364.41 -0.018002994 -0.012852639 0.0014977317 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38644 ave 38644 max 38644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38644 Ave neighs/atom = 1932.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5639073e-06 -2.5632674e-06 -2.5632674e-06) to (6.1101175 6.1085927 6.1085927) with tilt (-1.9375717e-14 -2.9758768e-15 -2.9066189e-15) triclinic box = (-2.5639073e-06 -2.5639073e-06 -2.5632674e-06) to (6.1101175 6.1101175 6.1085927) with tilt (-1.9375717e-14 -2.9758768e-15 -2.9066189e-15) triclinic box = (-2.5639073e-06 -2.5639073e-06 -2.5639073e-06) to (6.1101175 6.1101175 6.1101175) with tilt (-1.9375717e-14 -2.9758768e-15 -2.9066189e-15) triclinic box = (-2.5639073e-06 -2.5639073e-06 -2.5639073e-06) to (6.1101175 6.1101175 6.1101175) with tilt (-1.9380553e-14 -2.9758768e-15 -2.9066189e-15) triclinic box = (-2.5639073e-06 -2.5639073e-06 -2.5639073e-06) to (6.1101175 6.1101175 6.1101175) with tilt (-1.9380553e-14 -2.9766197e-15 -2.9066189e-15) triclinic box = (-2.5639073e-06 -2.5639073e-06 -2.5639073e-06) to (6.1101175 6.1101175 6.1101175) with tilt (-1.9380553e-14 -2.9766197e-15 -2.9073445e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18247228 estimated absolute RMS force accuracy = 1.6333077e-05 estimated relative force accuracy = 1.1342694e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.001785874 -11.902011 905598.71 905598.73 905598.7 0.022261138 0.010078017 0.0084376862 -11.902011 905598.71 905598.73 905598.7 0.022261138 0.010078017 0.0084376862 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38644 ave 38644 max 38644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38644 Ave neighs/atom = 1932.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5645471e-06 -2.5639073e-06 -2.5639073e-06) to (6.1116424 6.1101175 6.1101175) with tilt (-1.9380553e-14 -2.9766197e-15 -2.9073445e-15) triclinic box = (-2.5645471e-06 -2.5645471e-06 -2.5639073e-06) to (6.1116424 6.1116424 6.1101175) with tilt (-1.9380553e-14 -2.9766197e-15 -2.9073445e-15) triclinic box = (-2.5645471e-06 -2.5645471e-06 -2.5645471e-06) to (6.1116424 6.1116424 6.1116424) with tilt (-1.9380553e-14 -2.9766197e-15 -2.9073445e-15) triclinic box = (-2.5645471e-06 -2.5645471e-06 -2.5645471e-06) to (6.1116424 6.1116424 6.1116424) with tilt (-1.938539e-14 -2.9766197e-15 -2.9073445e-15) triclinic box = (-2.5645471e-06 -2.5645471e-06 -2.5645471e-06) to (6.1116424 6.1116424 6.1116424) with tilt (-1.938539e-14 -2.9773625e-15 -2.9073445e-15) triclinic box = (-2.5645471e-06 -2.5645471e-06 -2.5645471e-06) to (6.1116424 6.1116424 6.1116424) with tilt (-1.938539e-14 -2.9773625e-15 -2.90807e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18246971 estimated absolute RMS force accuracy = 1.6331716e-05 estimated relative force accuracy = 1.1341749e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0017959934 -11.899698 903836.34 903836.36 903836.31 0.016309903 0.012260001 0.0017446657 -11.899698 903836.34 903836.36 903836.31 0.016309903 0.012260001 0.0017446657 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38548 ave 38548 max 38548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38548 Ave neighs/atom = 1927.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.565187e-06 -2.5645471e-06 -2.5645471e-06) to (6.1131672 6.1116424 6.1116424) with tilt (-1.938539e-14 -2.9773625e-15 -2.90807e-15) triclinic box = (-2.565187e-06 -2.565187e-06 -2.5645471e-06) to (6.1131672 6.1131672 6.1116424) with tilt (-1.938539e-14 -2.9773625e-15 -2.90807e-15) triclinic box = (-2.565187e-06 -2.565187e-06 -2.565187e-06) to (6.1131672 6.1131672 6.1131672) with tilt (-1.938539e-14 -2.9773625e-15 -2.90807e-15) triclinic box = (-2.565187e-06 -2.565187e-06 -2.565187e-06) to (6.1131672 6.1131672 6.1131672) with tilt (-1.9390227e-14 -2.9773625e-15 -2.90807e-15) triclinic box = (-2.565187e-06 -2.565187e-06 -2.565187e-06) to (6.1131672 6.1131672 6.1131672) with tilt (-1.9390227e-14 -2.9781054e-15 -2.90807e-15) triclinic box = (-2.565187e-06 -2.565187e-06 -2.565187e-06) to (6.1131672 6.1131672 6.1131672) with tilt (-1.9390227e-14 -2.9781054e-15 -2.9087956e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18246715 estimated absolute RMS force accuracy = 1.6330356e-05 estimated relative force accuracy = 1.1340804e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.001806694 -11.897398 902076.12 902076.14 902076.16 0.0056504101 0.021268386 -0.01393408 -11.897398 902076.12 902076.14 902076.16 0.0056504101 0.021268386 -0.01393408 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5658268e-06 -2.565187e-06 -2.565187e-06) to (6.1146921 6.1131672 6.1131672) with tilt (-1.9390227e-14 -2.9781054e-15 -2.9087956e-15) triclinic box = (-2.5658268e-06 -2.5658268e-06 -2.565187e-06) to (6.1146921 6.1146921 6.1131672) with tilt (-1.9390227e-14 -2.9781054e-15 -2.9087956e-15) triclinic box = (-2.5658268e-06 -2.5658268e-06 -2.5658268e-06) to (6.1146921 6.1146921 6.1146921) with tilt (-1.9390227e-14 -2.9781054e-15 -2.9087956e-15) triclinic box = (-2.5658268e-06 -2.5658268e-06 -2.5658268e-06) to (6.1146921 6.1146921 6.1146921) with tilt (-1.9395063e-14 -2.9781054e-15 -2.9087956e-15) triclinic box = (-2.5658268e-06 -2.5658268e-06 -2.5658268e-06) to (6.1146921 6.1146921 6.1146921) with tilt (-1.9395063e-14 -2.9788482e-15 -2.9087956e-15) triclinic box = (-2.5658268e-06 -2.5658268e-06 -2.5658268e-06) to (6.1146921 6.1146921 6.1146921) with tilt (-1.9395063e-14 -2.9788482e-15 -2.9095212e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18246459 estimated absolute RMS force accuracy = 1.6328997e-05 estimated relative force accuracy = 1.1339861e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0018161961 -11.895088 900321.45 900321.45 900321.47 -0.0047940841 -0.0062796455 -0.0018429588 -11.895088 900321.45 900321.45 900321.47 -0.0047940841 -0.0062796455 -0.0018429588 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5664667e-06 -2.5658268e-06 -2.5658268e-06) to (6.116217 6.1146921 6.1146921) with tilt (-1.9395063e-14 -2.9788482e-15 -2.9095212e-15) triclinic box = (-2.5664667e-06 -2.5664667e-06 -2.5658268e-06) to (6.116217 6.116217 6.1146921) with tilt (-1.9395063e-14 -2.9788482e-15 -2.9095212e-15) triclinic box = (-2.5664667e-06 -2.5664667e-06 -2.5664667e-06) to (6.116217 6.116217 6.116217) with tilt (-1.9395063e-14 -2.9788482e-15 -2.9095212e-15) triclinic box = (-2.5664667e-06 -2.5664667e-06 -2.5664667e-06) to (6.116217 6.116217 6.116217) with tilt (-1.93999e-14 -2.9788482e-15 -2.9095212e-15) triclinic box = (-2.5664667e-06 -2.5664667e-06 -2.5664667e-06) to (6.116217 6.116217 6.116217) with tilt (-1.93999e-14 -2.9795911e-15 -2.9095212e-15) triclinic box = (-2.5664667e-06 -2.5664667e-06 -2.5664667e-06) to (6.116217 6.116217 6.116217) with tilt (-1.93999e-14 -2.9795911e-15 -2.9102467e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18246202 estimated absolute RMS force accuracy = 1.6327639e-05 estimated relative force accuracy = 1.1338918e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0018267006 -11.892774 898570.49 898570.51 898570.53 0.0070821783 0.018754022 0.0232625 -11.892774 898570.49 898570.51 898570.53 0.0070821783 0.018754022 0.0232625 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 475.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5671066e-06 -2.5664667e-06 -2.5664667e-06) to (6.1177418 6.116217 6.116217) with tilt (-1.93999e-14 -2.9795911e-15 -2.9102467e-15) triclinic box = (-2.5671066e-06 -2.5671065e-06 -2.5664667e-06) to (6.1177418 6.1177418 6.116217) with tilt (-1.93999e-14 -2.9795911e-15 -2.9102467e-15) triclinic box = (-2.5671066e-06 -2.5671065e-06 -2.5671065e-06) to (6.1177418 6.1177418 6.1177418) with tilt (-1.93999e-14 -2.9795911e-15 -2.9102467e-15) triclinic box = (-2.5671066e-06 -2.5671065e-06 -2.5671065e-06) to (6.1177418 6.1177418 6.1177418) with tilt (-1.9404737e-14 -2.9795911e-15 -2.9102467e-15) triclinic box = (-2.5671066e-06 -2.5671065e-06 -2.5671065e-06) to (6.1177418 6.1177418 6.1177418) with tilt (-1.9404737e-14 -2.980334e-15 -2.9102467e-15) triclinic box = (-2.5671066e-06 -2.5671065e-06 -2.5671065e-06) to (6.1177418 6.1177418 6.1177418) with tilt (-1.9404737e-14 -2.980334e-15 -2.9109723e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18245946 estimated absolute RMS force accuracy = 1.6326283e-05 estimated relative force accuracy = 1.1337976e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0018375009 -11.89047 896822.09 896822.05 896822.08 0.021575548 0.024249845 -0.018059302 -11.89047 896822.09 896822.05 896822.08 0.021575548 0.024249845 -0.018059302 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5677464e-06 -2.5671065e-06 -2.5671065e-06) to (6.1192667 6.1177418 6.1177418) with tilt (-1.9404737e-14 -2.980334e-15 -2.9109723e-15) triclinic box = (-2.5677464e-06 -2.5677464e-06 -2.5671065e-06) to (6.1192667 6.1192667 6.1177418) with tilt (-1.9404737e-14 -2.980334e-15 -2.9109723e-15) triclinic box = (-2.5677464e-06 -2.5677464e-06 -2.5677464e-06) to (6.1192667 6.1192667 6.1192667) with tilt (-1.9404737e-14 -2.980334e-15 -2.9109723e-15) triclinic box = (-2.5677464e-06 -2.5677464e-06 -2.5677464e-06) to (6.1192667 6.1192667 6.1192667) with tilt (-1.9409573e-14 -2.980334e-15 -2.9109723e-15) triclinic box = (-2.5677464e-06 -2.5677464e-06 -2.5677464e-06) to (6.1192667 6.1192667 6.1192667) with tilt (-1.9409573e-14 -2.9810768e-15 -2.9109723e-15) triclinic box = (-2.5677464e-06 -2.5677464e-06 -2.5677464e-06) to (6.1192667 6.1192667 6.1192667) with tilt (-1.9409573e-14 -2.9810768e-15 -2.9116979e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824569 estimated absolute RMS force accuracy = 1.6324928e-05 estimated relative force accuracy = 1.1337035e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0018470729 -11.888167 895077.61 895077.58 895077.65 0.019271468 0.0030767437 -0.02722671 -11.888167 895077.61 895077.58 895077.65 0.019271468 0.0030767437 -0.02722671 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5683863e-06 -2.5677464e-06 -2.5677464e-06) to (6.1207915 6.1192667 6.1192667) with tilt (-1.9409573e-14 -2.9810768e-15 -2.9116979e-15) triclinic box = (-2.5683863e-06 -2.5683863e-06 -2.5677464e-06) to (6.1207915 6.1207915 6.1192667) with tilt (-1.9409573e-14 -2.9810768e-15 -2.9116979e-15) triclinic box = (-2.5683863e-06 -2.5683863e-06 -2.5683863e-06) to (6.1207915 6.1207915 6.1207915) with tilt (-1.9409573e-14 -2.9810768e-15 -2.9116979e-15) triclinic box = (-2.5683863e-06 -2.5683863e-06 -2.5683863e-06) to (6.1207915 6.1207915 6.1207915) with tilt (-1.941441e-14 -2.9810768e-15 -2.9116979e-15) triclinic box = (-2.5683863e-06 -2.5683863e-06 -2.5683863e-06) to (6.1207915 6.1207915 6.1207915) with tilt (-1.941441e-14 -2.9818197e-15 -2.9116979e-15) triclinic box = (-2.5683863e-06 -2.5683863e-06 -2.5683863e-06) to (6.1207915 6.1207915 6.1207915) with tilt (-1.941441e-14 -2.9818197e-15 -2.9124234e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18245434 estimated absolute RMS force accuracy = 1.6323574e-05 estimated relative force accuracy = 1.1336095e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.001856699 -11.885853 893337.76 893337.75 893337.79 -0.016147959 0.0094689799 -0.002835326 -11.885853 893337.76 893337.75 893337.79 -0.016147959 0.0094689799 -0.002835326 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5690261e-06 -2.5683863e-06 -2.5683863e-06) to (6.1223164 6.1207915 6.1207915) with tilt (-1.941441e-14 -2.9818197e-15 -2.9124234e-15) triclinic box = (-2.5690261e-06 -2.5690261e-06 -2.5683863e-06) to (6.1223164 6.1223164 6.1207915) with tilt (-1.941441e-14 -2.9818197e-15 -2.9124234e-15) triclinic box = (-2.5690261e-06 -2.5690261e-06 -2.5690261e-06) to (6.1223164 6.1223164 6.1223164) with tilt (-1.941441e-14 -2.9818197e-15 -2.9124234e-15) triclinic box = (-2.5690261e-06 -2.5690261e-06 -2.5690261e-06) to (6.1223164 6.1223164 6.1223164) with tilt (-1.9419247e-14 -2.9818197e-15 -2.9124234e-15) triclinic box = (-2.5690261e-06 -2.5690261e-06 -2.5690261e-06) to (6.1223164 6.1223164 6.1223164) with tilt (-1.9419247e-14 -2.9825625e-15 -2.9124234e-15) triclinic box = (-2.5690261e-06 -2.5690261e-06 -2.5690261e-06) to (6.1223164 6.1223164 6.1223164) with tilt (-1.9419247e-14 -2.9825625e-15 -2.913149e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18245178 estimated absolute RMS force accuracy = 1.6322222e-05 estimated relative force accuracy = 1.1335156e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0018677971 -11.883538 891601.13 891601.13 891601.1 -0.00036943794 -0.040288626 -0.025152696 -11.883538 891601.13 891601.13 891601.1 -0.00036943794 -0.040288626 -0.025152696 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.569666e-06 -2.5690261e-06 -2.5690261e-06) to (6.1238413 6.1223164 6.1223164) with tilt (-1.9419247e-14 -2.9825625e-15 -2.913149e-15) triclinic box = (-2.569666e-06 -2.569666e-06 -2.5690261e-06) to (6.1238413 6.1238413 6.1223164) with tilt (-1.9419247e-14 -2.9825625e-15 -2.913149e-15) triclinic box = (-2.569666e-06 -2.569666e-06 -2.569666e-06) to (6.1238413 6.1238413 6.1238413) with tilt (-1.9419247e-14 -2.9825625e-15 -2.913149e-15) triclinic box = (-2.569666e-06 -2.569666e-06 -2.569666e-06) to (6.1238413 6.1238413 6.1238413) with tilt (-1.9424083e-14 -2.9825625e-15 -2.913149e-15) triclinic box = (-2.569666e-06 -2.569666e-06 -2.569666e-06) to (6.1238413 6.1238413 6.1238413) with tilt (-1.9424083e-14 -2.9833054e-15 -2.913149e-15) triclinic box = (-2.569666e-06 -2.569666e-06 -2.569666e-06) to (6.1238413 6.1238413 6.1238413) with tilt (-1.9424083e-14 -2.9833054e-15 -2.9138746e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18244922 estimated absolute RMS force accuracy = 1.632087e-05 estimated relative force accuracy = 1.1334217e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0018771948 -11.881246 889866.51 889866.5 889866.52 0.012259897 -0.014966154 0.022394537 -11.881246 889866.51 889866.5 889866.52 0.012259897 -0.014966154 0.022394537 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5703058e-06 -2.569666e-06 -2.569666e-06) to (6.1253661 6.1238413 6.1238413) with tilt (-1.9424083e-14 -2.9833054e-15 -2.9138746e-15) triclinic box = (-2.5703058e-06 -2.5703058e-06 -2.569666e-06) to (6.1253661 6.1253661 6.1238413) with tilt (-1.9424083e-14 -2.9833054e-15 -2.9138746e-15) triclinic box = (-2.5703058e-06 -2.5703058e-06 -2.5703058e-06) to (6.1253661 6.1253661 6.1253661) with tilt (-1.9424083e-14 -2.9833054e-15 -2.9138746e-15) triclinic box = (-2.5703058e-06 -2.5703058e-06 -2.5703058e-06) to (6.1253661 6.1253661 6.1253661) with tilt (-1.942892e-14 -2.9833054e-15 -2.9138746e-15) triclinic box = (-2.5703058e-06 -2.5703058e-06 -2.5703058e-06) to (6.1253661 6.1253661 6.1253661) with tilt (-1.942892e-14 -2.9840482e-15 -2.9138746e-15) triclinic box = (-2.5703058e-06 -2.5703058e-06 -2.5703058e-06) to (6.1253661 6.1253661 6.1253661) with tilt (-1.942892e-14 -2.9840482e-15 -2.9146001e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18244666 estimated absolute RMS force accuracy = 1.631952e-05 estimated relative force accuracy = 1.133328e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0018870036 -11.878929 888137.67 888137.67 888137.7 0.026559489 -0.00071590635 -0.0043467481 -11.878929 888137.67 888137.67 888137.7 0.026559489 -0.00071590635 -0.0043467481 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5709457e-06 -2.5703058e-06 -2.5703058e-06) to (6.126891 6.1253661 6.1253661) with tilt (-1.942892e-14 -2.9840482e-15 -2.9146001e-15) triclinic box = (-2.5709457e-06 -2.5709457e-06 -2.5703058e-06) to (6.126891 6.126891 6.1253661) with tilt (-1.942892e-14 -2.9840482e-15 -2.9146001e-15) triclinic box = (-2.5709457e-06 -2.5709457e-06 -2.5709457e-06) to (6.126891 6.126891 6.126891) with tilt (-1.942892e-14 -2.9840482e-15 -2.9146001e-15) triclinic box = (-2.5709457e-06 -2.5709457e-06 -2.5709457e-06) to (6.126891 6.126891 6.126891) with tilt (-1.9433757e-14 -2.9840482e-15 -2.9146001e-15) triclinic box = (-2.5709457e-06 -2.5709457e-06 -2.5709457e-06) to (6.126891 6.126891 6.126891) with tilt (-1.9433757e-14 -2.9847911e-15 -2.9146001e-15) triclinic box = (-2.5709457e-06 -2.5709457e-06 -2.5709457e-06) to (6.126891 6.126891 6.126891) with tilt (-1.9433757e-14 -2.9847911e-15 -2.9153257e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824441 estimated absolute RMS force accuracy = 1.6318172e-05 estimated relative force accuracy = 1.1332343e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.001900347 -11.876612 886410.59 886410.6 886410.63 0.0021523863 0.0027851555 0.005832973 -11.876612 886410.59 886410.6 886410.63 0.0021523863 0.0027851555 0.005832973 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5715856e-06 -2.5709457e-06 -2.5709457e-06) to (6.1284158 6.126891 6.126891) with tilt (-1.9433757e-14 -2.9847911e-15 -2.9153257e-15) triclinic box = (-2.5715856e-06 -2.5715855e-06 -2.5709457e-06) to (6.1284158 6.1284158 6.126891) with tilt (-1.9433757e-14 -2.9847911e-15 -2.9153257e-15) triclinic box = (-2.5715856e-06 -2.5715855e-06 -2.5715855e-06) to (6.1284158 6.1284158 6.1284158) with tilt (-1.9433757e-14 -2.9847911e-15 -2.9153257e-15) triclinic box = (-2.5715856e-06 -2.5715855e-06 -2.5715855e-06) to (6.1284158 6.1284158 6.1284158) with tilt (-1.9438593e-14 -2.9847911e-15 -2.9153257e-15) triclinic box = (-2.5715856e-06 -2.5715855e-06 -2.5715855e-06) to (6.1284158 6.1284158 6.1284158) with tilt (-1.9438593e-14 -2.9855339e-15 -2.9153257e-15) triclinic box = (-2.5715856e-06 -2.5715855e-06 -2.5715855e-06) to (6.1284158 6.1284158 6.1284158) with tilt (-1.9438593e-14 -2.9855339e-15 -2.9160513e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18244155 estimated absolute RMS force accuracy = 1.6316824e-05 estimated relative force accuracy = 1.1331407e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0019103216 -11.874315 884686.9 884686.88 884686.94 0.0050331595 0.017750499 -0.0073090967 -11.874315 884686.9 884686.88 884686.94 0.0050331595 0.017750499 -0.0073090967 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5722254e-06 -2.5715855e-06 -2.5715855e-06) to (6.1299407 6.1284158 6.1284158) with tilt (-1.9438593e-14 -2.9855339e-15 -2.9160513e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5715855e-06) to (6.1299407 6.1299407 6.1284158) with tilt (-1.9438593e-14 -2.9855339e-15 -2.9160513e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.9438593e-14 -2.9855339e-15 -2.9160513e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9855339e-15 -2.9160513e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9160513e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243899 estimated absolute RMS force accuracy = 1.6315478e-05 estimated relative force accuracy = 1.1330472e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 871 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0.0019197377 -11.872003 882967.41 882967.46 882967.47 0.0035161684 -0.0013106224 -0.0063724411 -11.872003 882967.41 882967.46 882967.47 0.0035161684 -0.0013106224 -0.0063724411 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 882967.4452915629372 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243899 estimated absolute RMS force accuracy = 1.6315478e-05 estimated relative force accuracy = 1.1330472e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 871 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 871 0 -11.872003 882967.41 882967.46 882967.47 0.0035162502 -0.0013107063 -0.0063725233 -11.872003 882967.41 882967.46 882967.47 0.0035162502 -0.0013107063 -0.0063725233 872 0 -11.872003 882967.41 882967.46 882967.47 0.0035162502 -0.0013107059 -0.0063725228 -11.872003 882967.41 882967.46 882967.47 0.0035162502 -0.0013107059 -0.0063725228 Loop time of 0.0265717 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8720028219556 -11.8720028219556 -11.8720028219556 Force two-norm initial, final = 219.86915 219.86915 Force max component initial, final = 126.94152 126.94152 Final line search alpha, max atom move = 3.0050824e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02316 | 0.02316 | 0.02316 | 0.0 | 87.16 Bond | 5.661e-06 | 5.661e-06 | 5.661e-06 | 0.0 | 0.02 Kspace | 9.3757e-05 | 9.3757e-05 | 9.3757e-05 | 0.0 | 0.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014275 | 0.0014275 | 0.0014275 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.748e-06 | 3.748e-06 | 3.748e-06 | 0.0 | 0.01 Other | | 0.001881 | | | 7.08 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243899 estimated absolute RMS force accuracy = 1.6315478e-05 estimated relative force accuracy = 1.1330472e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 872 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 872 0.0019197377 -11.872003 882967.35 882967.4 882967.41 0.0035184015 -0.0013096401 -0.0063731318 -11.872003 882967.35 882967.4 882967.41 0.0035184015 -0.0013096401 -0.0063731318 899 0.001720532 -11.872002 882967.94 882967.93 882967.89 -0.0089232271 -0.0033123596 -0.0012689584 -11.872002 882967.94 882967.93 882967.89 -0.0089232271 -0.0033123596 -0.0012689584 Loop time of 0.0350871 on 1 procs for 27 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.8720028219556 -11.8720023896505 -11.8720022488593 Force two-norm initial, final = 0.011167355 0.0099356506 Force max component initial, final = 0.0019197377 0.001720532 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032722 | 0.032722 | 0.032722 | 0.0 | 93.26 Bond | 6.482e-06 | 6.482e-06 | 6.482e-06 | 0.0 | 0.02 Kspace | 0.00012869 | 0.00012869 | 0.00012869 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020443 | 0.0020443 | 0.0020443 | 0.0 | 5.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001852 | | | 0.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 46 =========================== Changing box ... triclinic box = (-2.5593643e-06 -2.5722254e-06 -2.5722254e-06) to (6.099291 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5593643e-06 -2.5593643e-06 -2.5722254e-06) to (6.099291 6.099291 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5593643e-06 -2.5593643e-06 -2.5593643e-06) to (6.099291 6.099291 6.099291) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5593643e-06 -2.5593643e-06 -2.5593643e-06) to (6.099291 6.099291 6.099291) with tilt (-1.9346213e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5593643e-06 -2.5593643e-06 -2.5593643e-06) to (6.099291 6.099291 6.099291) with tilt (-1.9346213e-14 -2.9713454e-15 -2.9167768e-15) triclinic box = (-2.5593643e-06 -2.5593643e-06 -2.5593643e-06) to (6.099291 6.099291 6.099291) with tilt (-1.9346213e-14 -2.9713454e-15 -2.9021929e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824905 estimated absolute RMS force accuracy = 1.6342778e-05 estimated relative force accuracy = 1.1349431e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015192124 -11.9184 918216.98 918216.98 918217.05 0.011279188 -0.0028474672 0.0088754317 -11.9184 918216.98 918216.98 918217.05 0.011279188 -0.0028474672 0.0088754317 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39364 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 1968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5600073e-06 -2.5593643e-06 -2.5593643e-06) to (6.1008235 6.099291 6.099291) with tilt (-1.9346213e-14 -2.9713454e-15 -2.9021929e-15) triclinic box = (-2.5600073e-06 -2.5600073e-06 -2.5593643e-06) to (6.1008235 6.1008235 6.099291) with tilt (-1.9346213e-14 -2.9713454e-15 -2.9021929e-15) triclinic box = (-2.5600073e-06 -2.5600073e-06 -2.5600073e-06) to (6.1008235 6.1008235 6.1008235) with tilt (-1.9346213e-14 -2.9713454e-15 -2.9021929e-15) triclinic box = (-2.5600073e-06 -2.5600073e-06 -2.5600073e-06) to (6.1008235 6.1008235 6.1008235) with tilt (-1.9351074e-14 -2.9713454e-15 -2.9021929e-15) triclinic box = (-2.5600073e-06 -2.5600073e-06 -2.5600073e-06) to (6.1008235 6.1008235 6.1008235) with tilt (-1.9351074e-14 -2.972092e-15 -2.9021929e-15) triclinic box = (-2.5600073e-06 -2.5600073e-06 -2.5600073e-06) to (6.1008235 6.1008235 6.1008235) with tilt (-1.9351074e-14 -2.972092e-15 -2.9029221e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18248792 estimated absolute RMS force accuracy = 1.6341401e-05 estimated relative force accuracy = 1.1348475e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015296887 -11.916079 916419.96 916420.01 916419.97 0.005984828 -0.01744149 -0.012921633 -11.916079 916419.96 916420.01 916419.97 0.005984828 -0.01744149 -0.012921633 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39268 ave 39268 max 39268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39268 Ave neighs/atom = 1963.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5606504e-06 -2.5600073e-06 -2.5600073e-06) to (6.102356 6.1008235 6.1008235) with tilt (-1.9351074e-14 -2.972092e-15 -2.9029221e-15) triclinic box = (-2.5606504e-06 -2.5606504e-06 -2.5600073e-06) to (6.102356 6.102356 6.1008235) with tilt (-1.9351074e-14 -2.972092e-15 -2.9029221e-15) triclinic box = (-2.5606504e-06 -2.5606504e-06 -2.5606504e-06) to (6.102356 6.102356 6.102356) with tilt (-1.9351074e-14 -2.972092e-15 -2.9029221e-15) triclinic box = (-2.5606504e-06 -2.5606504e-06 -2.5606504e-06) to (6.102356 6.102356 6.102356) with tilt (-1.9355935e-14 -2.972092e-15 -2.9029221e-15) triclinic box = (-2.5606504e-06 -2.5606504e-06 -2.5606504e-06) to (6.102356 6.102356 6.102356) with tilt (-1.9355935e-14 -2.9728385e-15 -2.9029221e-15) triclinic box = (-2.5606504e-06 -2.5606504e-06 -2.5606504e-06) to (6.102356 6.102356 6.102356) with tilt (-1.9355935e-14 -2.9728385e-15 -2.9036513e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18248534 estimated absolute RMS force accuracy = 1.6340025e-05 estimated relative force accuracy = 1.1347519e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015398214 -11.91376 914625.72 914625.67 914625.7 -0.016286126 0.0051082915 -0.007733628 -11.91376 914625.72 914625.67 914625.7 -0.016286126 0.0051082915 -0.007733628 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38836 ave 38836 max 38836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38836 Ave neighs/atom = 1941.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5612935e-06 -2.5606504e-06 -2.5606504e-06) to (6.1038885 6.102356 6.102356) with tilt (-1.9355935e-14 -2.9728385e-15 -2.9036513e-15) triclinic box = (-2.5612935e-06 -2.5612934e-06 -2.5606504e-06) to (6.1038885 6.1038885 6.102356) with tilt (-1.9355935e-14 -2.9728385e-15 -2.9036513e-15) triclinic box = (-2.5612935e-06 -2.5612934e-06 -2.5612934e-06) to (6.1038885 6.1038885 6.1038885) with tilt (-1.9355935e-14 -2.9728385e-15 -2.9036513e-15) triclinic box = (-2.5612935e-06 -2.5612934e-06 -2.5612934e-06) to (6.1038885 6.1038885 6.1038885) with tilt (-1.9360796e-14 -2.9728385e-15 -2.9036513e-15) triclinic box = (-2.5612935e-06 -2.5612934e-06 -2.5612934e-06) to (6.1038885 6.1038885 6.1038885) with tilt (-1.9360796e-14 -2.9735851e-15 -2.9036513e-15) triclinic box = (-2.5612935e-06 -2.5612934e-06 -2.5612934e-06) to (6.1038885 6.1038885 6.1038885) with tilt (-1.9360796e-14 -2.9735851e-15 -2.9043805e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18248276 estimated absolute RMS force accuracy = 1.6338651e-05 estimated relative force accuracy = 1.1346565e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015488842 -11.91144 912836.4 912836.34 912836.37 -0.0025410448 0.0027061834 -0.01521847 -11.91144 912836.4 912836.34 912836.37 -0.0025410448 0.0027061834 -0.01521847 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38836 ave 38836 max 38836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38836 Ave neighs/atom = 1941.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5619365e-06 -2.5612934e-06 -2.5612934e-06) to (6.1054209 6.1038885 6.1038885) with tilt (-1.9360796e-14 -2.9735851e-15 -2.9043805e-15) triclinic box = (-2.5619365e-06 -2.5619365e-06 -2.5612934e-06) to (6.1054209 6.1054209 6.1038885) with tilt (-1.9360796e-14 -2.9735851e-15 -2.9043805e-15) triclinic box = (-2.5619365e-06 -2.5619365e-06 -2.5619365e-06) to (6.1054209 6.1054209 6.1054209) with tilt (-1.9360796e-14 -2.9735851e-15 -2.9043805e-15) triclinic box = (-2.5619365e-06 -2.5619365e-06 -2.5619365e-06) to (6.1054209 6.1054209 6.1054209) with tilt (-1.9365656e-14 -2.9735851e-15 -2.9043805e-15) triclinic box = (-2.5619365e-06 -2.5619365e-06 -2.5619365e-06) to (6.1054209 6.1054209 6.1054209) with tilt (-1.9365656e-14 -2.9743317e-15 -2.9043805e-15) triclinic box = (-2.5619365e-06 -2.5619365e-06 -2.5619365e-06) to (6.1054209 6.1054209 6.1054209) with tilt (-1.9365656e-14 -2.9743317e-15 -2.9051097e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18248018 estimated absolute RMS force accuracy = 1.6337277e-05 estimated relative force accuracy = 1.1345611e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015590105 -11.909124 911050.05 911049.98 911049.97 -0.0081801013 -0.01307451 -0.0093225288 -11.909124 911050.05 911049.98 911049.97 -0.0081801013 -0.01307451 -0.0093225288 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38836 ave 38836 max 38836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38836 Ave neighs/atom = 1941.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5625796e-06 -2.5619365e-06 -2.5619365e-06) to (6.1069534 6.1054209 6.1054209) with tilt (-1.9365656e-14 -2.9743317e-15 -2.9051097e-15) triclinic box = (-2.5625796e-06 -2.5625796e-06 -2.5619365e-06) to (6.1069534 6.1069534 6.1054209) with tilt (-1.9365656e-14 -2.9743317e-15 -2.9051097e-15) triclinic box = (-2.5625796e-06 -2.5625796e-06 -2.5625796e-06) to (6.1069534 6.1069534 6.1069534) with tilt (-1.9365656e-14 -2.9743317e-15 -2.9051097e-15) triclinic box = (-2.5625796e-06 -2.5625796e-06 -2.5625796e-06) to (6.1069534 6.1069534 6.1069534) with tilt (-1.9370517e-14 -2.9743317e-15 -2.9051097e-15) triclinic box = (-2.5625796e-06 -2.5625796e-06 -2.5625796e-06) to (6.1069534 6.1069534 6.1069534) with tilt (-1.9370517e-14 -2.9750783e-15 -2.9051097e-15) triclinic box = (-2.5625796e-06 -2.5625796e-06 -2.5625796e-06) to (6.1069534 6.1069534 6.1069534) with tilt (-1.9370517e-14 -2.9750783e-15 -2.9058389e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824776 estimated absolute RMS force accuracy = 1.6335906e-05 estimated relative force accuracy = 1.1344659e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015700283 -11.9068 909266.99 909266.99 909266.99 -0.0040918414 0.00079418368 0.019082947 -11.9068 909266.99 909266.99 909266.99 -0.0040918414 0.00079418368 0.019082947 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38740 ave 38740 max 38740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38740 Ave neighs/atom = 1937 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5632226e-06 -2.5625796e-06 -2.5625796e-06) to (6.1084859 6.1069534 6.1069534) with tilt (-1.9370517e-14 -2.9750783e-15 -2.9058389e-15) triclinic box = (-2.5632226e-06 -2.5632226e-06 -2.5625796e-06) to (6.1084859 6.1084859 6.1069534) with tilt (-1.9370517e-14 -2.9750783e-15 -2.9058389e-15) triclinic box = (-2.5632226e-06 -2.5632226e-06 -2.5632226e-06) to (6.1084859 6.1084859 6.1084859) with tilt (-1.9370517e-14 -2.9750783e-15 -2.9058389e-15) triclinic box = (-2.5632226e-06 -2.5632226e-06 -2.5632226e-06) to (6.1084859 6.1084859 6.1084859) with tilt (-1.9375378e-14 -2.9750783e-15 -2.9058389e-15) triclinic box = (-2.5632226e-06 -2.5632226e-06 -2.5632226e-06) to (6.1084859 6.1084859 6.1084859) with tilt (-1.9375378e-14 -2.9758248e-15 -2.9058389e-15) triclinic box = (-2.5632226e-06 -2.5632226e-06 -2.5632226e-06) to (6.1084859 6.1084859 6.1084859) with tilt (-1.9375378e-14 -2.9758248e-15 -2.9065681e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18247502 estimated absolute RMS force accuracy = 1.6334535e-05 estimated relative force accuracy = 1.1343707e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015790612 -11.904487 907488.36 907488.36 907488.33 -0.021886599 0.016012523 0.015735485 -11.904487 907488.36 907488.36 907488.33 -0.021886599 0.016012523 0.015735485 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38644 ave 38644 max 38644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38644 Ave neighs/atom = 1932.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5638657e-06 -2.5632226e-06 -2.5632226e-06) to (6.1100184 6.1084859 6.1084859) with tilt (-1.9375378e-14 -2.9758248e-15 -2.9065681e-15) triclinic box = (-2.5638657e-06 -2.5638657e-06 -2.5632226e-06) to (6.1100184 6.1100184 6.1084859) with tilt (-1.9375378e-14 -2.9758248e-15 -2.9065681e-15) triclinic box = (-2.5638657e-06 -2.5638657e-06 -2.5638657e-06) to (6.1100184 6.1100184 6.1100184) with tilt (-1.9375378e-14 -2.9758248e-15 -2.9065681e-15) triclinic box = (-2.5638657e-06 -2.5638657e-06 -2.5638657e-06) to (6.1100184 6.1100184 6.1100184) with tilt (-1.9380239e-14 -2.9758248e-15 -2.9065681e-15) triclinic box = (-2.5638657e-06 -2.5638657e-06 -2.5638657e-06) to (6.1100184 6.1100184 6.1100184) with tilt (-1.9380239e-14 -2.9765714e-15 -2.9065681e-15) triclinic box = (-2.5638657e-06 -2.5638657e-06 -2.5638657e-06) to (6.1100184 6.1100184 6.1100184) with tilt (-1.9380239e-14 -2.9765714e-15 -2.9072973e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18247244 estimated absolute RMS force accuracy = 1.6333166e-05 estimated relative force accuracy = 1.1342756e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015887931 -11.902162 905713.89 905713.86 905713.86 -0.021576521 0.034726248 0.0090874311 -11.902162 905713.89 905713.86 905713.86 -0.021576521 0.034726248 0.0090874311 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38644 ave 38644 max 38644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38644 Ave neighs/atom = 1932.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5645087e-06 -2.5638657e-06 -2.5638657e-06) to (6.1115509 6.1100184 6.1100184) with tilt (-1.9380239e-14 -2.9765714e-15 -2.9072973e-15) triclinic box = (-2.5645087e-06 -2.5645087e-06 -2.5638657e-06) to (6.1115509 6.1115509 6.1100184) with tilt (-1.9380239e-14 -2.9765714e-15 -2.9072973e-15) triclinic box = (-2.5645087e-06 -2.5645087e-06 -2.5645087e-06) to (6.1115509 6.1115509 6.1115509) with tilt (-1.9380239e-14 -2.9765714e-15 -2.9072973e-15) triclinic box = (-2.5645087e-06 -2.5645087e-06 -2.5645087e-06) to (6.1115509 6.1115509 6.1115509) with tilt (-1.93851e-14 -2.9765714e-15 -2.9072973e-15) triclinic box = (-2.5645087e-06 -2.5645087e-06 -2.5645087e-06) to (6.1115509 6.1115509 6.1115509) with tilt (-1.93851e-14 -2.977318e-15 -2.9072973e-15) triclinic box = (-2.5645087e-06 -2.5645087e-06 -2.5645087e-06) to (6.1115509 6.1115509 6.1115509) with tilt (-1.93851e-14 -2.977318e-15 -2.9080265e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18246987 estimated absolute RMS force accuracy = 1.6331797e-05 estimated relative force accuracy = 1.1341806e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0015991584 -11.899835 903942.48 903942.48 903942.47 0.0086017122 -0.0082250782 0.028630695 -11.899835 903942.48 903942.48 903942.47 0.0086017122 -0.0082250782 0.028630695 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38548 ave 38548 max 38548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38548 Ave neighs/atom = 1927.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5651518e-06 -2.5645087e-06 -2.5645087e-06) to (6.1130834 6.1115509 6.1115509) with tilt (-1.93851e-14 -2.977318e-15 -2.9080265e-15) triclinic box = (-2.5651518e-06 -2.5651518e-06 -2.5645087e-06) to (6.1130834 6.1130834 6.1115509) with tilt (-1.93851e-14 -2.977318e-15 -2.9080265e-15) triclinic box = (-2.5651518e-06 -2.5651518e-06 -2.5651518e-06) to (6.1130834 6.1130834 6.1130834) with tilt (-1.93851e-14 -2.977318e-15 -2.9080265e-15) triclinic box = (-2.5651518e-06 -2.5651518e-06 -2.5651518e-06) to (6.1130834 6.1130834 6.1130834) with tilt (-1.9389961e-14 -2.977318e-15 -2.9080265e-15) triclinic box = (-2.5651518e-06 -2.5651518e-06 -2.5651518e-06) to (6.1130834 6.1130834 6.1130834) with tilt (-1.9389961e-14 -2.9780645e-15 -2.9080265e-15) triclinic box = (-2.5651518e-06 -2.5651518e-06 -2.5651518e-06) to (6.1130834 6.1130834 6.1130834) with tilt (-1.9389961e-14 -2.9780645e-15 -2.9087557e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18246729 estimated absolute RMS force accuracy = 1.6330431e-05 estimated relative force accuracy = 1.1340856e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016092941 -11.897524 902173.27 902173.29 902173.31 0.012092387 0.014202804 -0.011636206 -11.897524 902173.27 902173.29 902173.31 0.012092387 0.014202804 -0.011636206 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5657948e-06 -2.5651518e-06 -2.5651518e-06) to (6.1146159 6.1130834 6.1130834) with tilt (-1.9389961e-14 -2.9780645e-15 -2.9087557e-15) triclinic box = (-2.5657948e-06 -2.5657948e-06 -2.5651518e-06) to (6.1146159 6.1146159 6.1130834) with tilt (-1.9389961e-14 -2.9780645e-15 -2.9087557e-15) triclinic box = (-2.5657948e-06 -2.5657948e-06 -2.5657948e-06) to (6.1146159 6.1146159 6.1146159) with tilt (-1.9389961e-14 -2.9780645e-15 -2.9087557e-15) triclinic box = (-2.5657948e-06 -2.5657948e-06 -2.5657948e-06) to (6.1146159 6.1146159 6.1146159) with tilt (-1.9394822e-14 -2.9780645e-15 -2.9087557e-15) triclinic box = (-2.5657948e-06 -2.5657948e-06 -2.5657948e-06) to (6.1146159 6.1146159 6.1146159) with tilt (-1.9394822e-14 -2.9788111e-15 -2.9087557e-15) triclinic box = (-2.5657948e-06 -2.5657948e-06 -2.5657948e-06) to (6.1146159 6.1146159 6.1146159) with tilt (-1.9394822e-14 -2.9788111e-15 -2.9094849e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18246471 estimated absolute RMS force accuracy = 1.6329065e-05 estimated relative force accuracy = 1.1339908e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016189703 -11.895203 900409.6 900409.65 900409.64 -0.003213923 0.015324021 -0.0032314953 -11.895203 900409.6 900409.65 900409.64 -0.003213923 0.015324021 -0.0032314953 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5664379e-06 -2.5657948e-06 -2.5657948e-06) to (6.1161483 6.1146159 6.1146159) with tilt (-1.9394822e-14 -2.9788111e-15 -2.9094849e-15) triclinic box = (-2.5664379e-06 -2.5664379e-06 -2.5657948e-06) to (6.1161483 6.1161483 6.1146159) with tilt (-1.9394822e-14 -2.9788111e-15 -2.9094849e-15) triclinic box = (-2.5664379e-06 -2.5664379e-06 -2.5664379e-06) to (6.1161483 6.1161483 6.1161483) with tilt (-1.9394822e-14 -2.9788111e-15 -2.9094849e-15) triclinic box = (-2.5664379e-06 -2.5664379e-06 -2.5664379e-06) to (6.1161483 6.1161483 6.1161483) with tilt (-1.9399682e-14 -2.9788111e-15 -2.9094849e-15) triclinic box = (-2.5664379e-06 -2.5664379e-06 -2.5664379e-06) to (6.1161483 6.1161483 6.1161483) with tilt (-1.9399682e-14 -2.9795577e-15 -2.9094849e-15) triclinic box = (-2.5664379e-06 -2.5664379e-06 -2.5664379e-06) to (6.1161483 6.1161483 6.1161483) with tilt (-1.9399682e-14 -2.9795577e-15 -2.9102141e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18246214 estimated absolute RMS force accuracy = 1.6327701e-05 estimated relative force accuracy = 1.133896e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016290413 -11.892878 898649.68 898649.68 898649.69 -0.002002139 -0.0066274193 -0.018272092 -11.892878 898649.68 898649.68 898649.69 -0.002002139 -0.0066274193 -0.018272092 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.567081e-06 -2.5664379e-06 -2.5664379e-06) to (6.1176808 6.1161483 6.1161483) with tilt (-1.9399682e-14 -2.9795577e-15 -2.9102141e-15) triclinic box = (-2.567081e-06 -2.567081e-06 -2.5664379e-06) to (6.1176808 6.1176808 6.1161483) with tilt (-1.9399682e-14 -2.9795577e-15 -2.9102141e-15) triclinic box = (-2.567081e-06 -2.567081e-06 -2.5670809e-06) to (6.1176808 6.1176808 6.1176808) with tilt (-1.9399682e-14 -2.9795577e-15 -2.9102141e-15) triclinic box = (-2.567081e-06 -2.567081e-06 -2.5670809e-06) to (6.1176808 6.1176808 6.1176808) with tilt (-1.9404543e-14 -2.9795577e-15 -2.9102141e-15) triclinic box = (-2.567081e-06 -2.567081e-06 -2.5670809e-06) to (6.1176808 6.1176808 6.1176808) with tilt (-1.9404543e-14 -2.9803042e-15 -2.9102141e-15) triclinic box = (-2.567081e-06 -2.567081e-06 -2.5670809e-06) to (6.1176808 6.1176808 6.1176808) with tilt (-1.9404543e-14 -2.9803042e-15 -2.9109433e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18245956 estimated absolute RMS force accuracy = 1.6326337e-05 estimated relative force accuracy = 1.1338014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016394308 -11.890562 896892.39 896892.44 896892.44 -0.0022268378 -0.025637295 0.0058309881 -11.890562 896892.39 896892.44 896892.44 -0.0022268378 -0.025637295 0.0058309881 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.567724e-06 -2.567081e-06 -2.5670809e-06) to (6.1192133 6.1176808 6.1176808) with tilt (-1.9404543e-14 -2.9803042e-15 -2.9109433e-15) triclinic box = (-2.567724e-06 -2.567724e-06 -2.5670809e-06) to (6.1192133 6.1192133 6.1176808) with tilt (-1.9404543e-14 -2.9803042e-15 -2.9109433e-15) triclinic box = (-2.567724e-06 -2.567724e-06 -2.567724e-06) to (6.1192133 6.1192133 6.1192133) with tilt (-1.9404543e-14 -2.9803042e-15 -2.9109433e-15) triclinic box = (-2.567724e-06 -2.567724e-06 -2.567724e-06) to (6.1192133 6.1192133 6.1192133) with tilt (-1.9409404e-14 -2.9803042e-15 -2.9109433e-15) triclinic box = (-2.567724e-06 -2.567724e-06 -2.567724e-06) to (6.1192133 6.1192133 6.1192133) with tilt (-1.9409404e-14 -2.9810508e-15 -2.9109433e-15) triclinic box = (-2.567724e-06 -2.567724e-06 -2.567724e-06) to (6.1192133 6.1192133 6.1192133) with tilt (-1.9409404e-14 -2.9810508e-15 -2.9116725e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18245699 estimated absolute RMS force accuracy = 1.6324976e-05 estimated relative force accuracy = 1.1337068e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016493082 -11.888246 895139.18 895139.19 895139.22 0.0075197411 -0.029900441 -0.0039933981 -11.888246 895139.18 895139.19 895139.22 0.0075197411 -0.029900441 -0.0039933981 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5683671e-06 -2.567724e-06 -2.567724e-06) to (6.1207458 6.1192133 6.1192133) with tilt (-1.9409404e-14 -2.9810508e-15 -2.9116725e-15) triclinic box = (-2.5683671e-06 -2.5683671e-06 -2.567724e-06) to (6.1207458 6.1207458 6.1192133) with tilt (-1.9409404e-14 -2.9810508e-15 -2.9116725e-15) triclinic box = (-2.5683671e-06 -2.5683671e-06 -2.5683671e-06) to (6.1207458 6.1207458 6.1207458) with tilt (-1.9409404e-14 -2.9810508e-15 -2.9116725e-15) triclinic box = (-2.5683671e-06 -2.5683671e-06 -2.5683671e-06) to (6.1207458 6.1207458 6.1207458) with tilt (-1.9414265e-14 -2.9810508e-15 -2.9116725e-15) triclinic box = (-2.5683671e-06 -2.5683671e-06 -2.5683671e-06) to (6.1207458 6.1207458 6.1207458) with tilt (-1.9414265e-14 -2.9817974e-15 -2.9116725e-15) triclinic box = (-2.5683671e-06 -2.5683671e-06 -2.5683671e-06) to (6.1207458 6.1207458 6.1207458) with tilt (-1.9414265e-14 -2.9817974e-15 -2.9124017e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18245442 estimated absolute RMS force accuracy = 1.6323615e-05 estimated relative force accuracy = 1.1336123e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016585135 -11.885923 893390.19 893390.2 893390.18 0.021880836 -0.021924607 -0.011931417 -11.885923 893390.19 893390.2 893390.18 0.021880836 -0.021924607 -0.011931417 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5690101e-06 -2.5683671e-06 -2.5683671e-06) to (6.1222783 6.1207458 6.1207458) with tilt (-1.9414265e-14 -2.9817974e-15 -2.9124017e-15) triclinic box = (-2.5690101e-06 -2.5690101e-06 -2.5683671e-06) to (6.1222783 6.1222783 6.1207458) with tilt (-1.9414265e-14 -2.9817974e-15 -2.9124017e-15) triclinic box = (-2.5690101e-06 -2.5690101e-06 -2.5690101e-06) to (6.1222783 6.1222783 6.1222783) with tilt (-1.9414265e-14 -2.9817974e-15 -2.9124017e-15) triclinic box = (-2.5690101e-06 -2.5690101e-06 -2.5690101e-06) to (6.1222783 6.1222783 6.1222783) with tilt (-1.9419126e-14 -2.9817974e-15 -2.9124017e-15) triclinic box = (-2.5690101e-06 -2.5690101e-06 -2.5690101e-06) to (6.1222783 6.1222783 6.1222783) with tilt (-1.9419126e-14 -2.9825439e-15 -2.9124017e-15) triclinic box = (-2.5690101e-06 -2.5690101e-06 -2.5690101e-06) to (6.1222783 6.1222783 6.1222783) with tilt (-1.9419126e-14 -2.9825439e-15 -2.9131309e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18245184 estimated absolute RMS force accuracy = 1.6322256e-05 estimated relative force accuracy = 1.1335179e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016693215 -11.883598 891644.66 891644.68 891644.7 -0.00088030574 -0.0021074844 0.0020256876 -11.883598 891644.66 891644.68 891644.7 -0.00088030574 -0.0021074844 0.0020256876 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5696532e-06 -2.5690101e-06 -2.5690101e-06) to (6.1238108 6.1222783 6.1222783) with tilt (-1.9419126e-14 -2.9825439e-15 -2.9131309e-15) triclinic box = (-2.5696532e-06 -2.5696532e-06 -2.5690101e-06) to (6.1238108 6.1238108 6.1222783) with tilt (-1.9419126e-14 -2.9825439e-15 -2.9131309e-15) triclinic box = (-2.5696532e-06 -2.5696532e-06 -2.5696532e-06) to (6.1238108 6.1238108 6.1238108) with tilt (-1.9419126e-14 -2.9825439e-15 -2.9131309e-15) triclinic box = (-2.5696532e-06 -2.5696532e-06 -2.5696532e-06) to (6.1238108 6.1238108 6.1238108) with tilt (-1.9423987e-14 -2.9825439e-15 -2.9131309e-15) triclinic box = (-2.5696532e-06 -2.5696532e-06 -2.5696532e-06) to (6.1238108 6.1238108 6.1238108) with tilt (-1.9423987e-14 -2.9832905e-15 -2.9131309e-15) triclinic box = (-2.5696532e-06 -2.5696532e-06 -2.5696532e-06) to (6.1238108 6.1238108 6.1238108) with tilt (-1.9423987e-14 -2.9832905e-15 -2.91386e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18244927 estimated absolute RMS force accuracy = 1.6320898e-05 estimated relative force accuracy = 1.1334236e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016785083 -11.881292 889901.57 889901.6 889901.6 0.0039767312 0.010565203 0.016508945 -11.881292 889901.57 889901.6 889901.6 0.0039767312 0.010565203 0.016508945 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5702962e-06 -2.5696532e-06 -2.5696532e-06) to (6.1253432 6.1238108 6.1238108) with tilt (-1.9423987e-14 -2.9832905e-15 -2.91386e-15) triclinic box = (-2.5702962e-06 -2.5702962e-06 -2.5696532e-06) to (6.1253432 6.1253432 6.1238108) with tilt (-1.9423987e-14 -2.9832905e-15 -2.91386e-15) triclinic box = (-2.5702962e-06 -2.5702962e-06 -2.5702962e-06) to (6.1253432 6.1253432 6.1253432) with tilt (-1.9423987e-14 -2.9832905e-15 -2.91386e-15) triclinic box = (-2.5702962e-06 -2.5702962e-06 -2.5702962e-06) to (6.1253432 6.1253432 6.1253432) with tilt (-1.9428848e-14 -2.9832905e-15 -2.91386e-15) triclinic box = (-2.5702962e-06 -2.5702962e-06 -2.5702962e-06) to (6.1253432 6.1253432 6.1253432) with tilt (-1.9428848e-14 -2.9840371e-15 -2.91386e-15) triclinic box = (-2.5702962e-06 -2.5702962e-06 -2.5702962e-06) to (6.1253432 6.1253432 6.1253432) with tilt (-1.9428848e-14 -2.9840371e-15 -2.9145892e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824467 estimated absolute RMS force accuracy = 1.6319541e-05 estimated relative force accuracy = 1.1333294e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0016885501 -11.878965 888163.86 888163.88 888163.88 -0.022280389 0.010341315 -0.037898878 -11.878965 888163.86 888163.88 888163.88 -0.022280389 0.010341315 -0.037898878 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5709393e-06 -2.5702962e-06 -2.5702962e-06) to (6.1268757 6.1253432 6.1253432) with tilt (-1.9428848e-14 -2.9840371e-15 -2.9145892e-15) triclinic box = (-2.5709393e-06 -2.5709393e-06 -2.5702962e-06) to (6.1268757 6.1268757 6.1253432) with tilt (-1.9428848e-14 -2.9840371e-15 -2.9145892e-15) triclinic box = (-2.5709393e-06 -2.5709393e-06 -2.5709393e-06) to (6.1268757 6.1268757 6.1268757) with tilt (-1.9428848e-14 -2.9840371e-15 -2.9145892e-15) triclinic box = (-2.5709393e-06 -2.5709393e-06 -2.5709393e-06) to (6.1268757 6.1268757 6.1268757) with tilt (-1.9433708e-14 -2.9840371e-15 -2.9145892e-15) triclinic box = (-2.5709393e-06 -2.5709393e-06 -2.5709393e-06) to (6.1268757 6.1268757 6.1268757) with tilt (-1.9433708e-14 -2.9847837e-15 -2.9145892e-15) triclinic box = (-2.5709393e-06 -2.5709393e-06 -2.5709393e-06) to (6.1268757 6.1268757 6.1268757) with tilt (-1.9433708e-14 -2.9847837e-15 -2.9153184e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18244413 estimated absolute RMS force accuracy = 1.6318185e-05 estimated relative force accuracy = 1.1332352e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017001816 -11.876635 886427.75 886427.76 886427.76 -0.016142654 0.0068246236 0.0027974497 -11.876635 886427.75 886427.76 886427.76 -0.016142654 0.0068246236 0.0027974497 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5715824e-06 -2.5709393e-06 -2.5709393e-06) to (6.1284082 6.1268757 6.1268757) with tilt (-1.9433708e-14 -2.9847837e-15 -2.9153184e-15) triclinic box = (-2.5715824e-06 -2.5715823e-06 -2.5709393e-06) to (6.1284082 6.1284082 6.1268757) with tilt (-1.9433708e-14 -2.9847837e-15 -2.9153184e-15) triclinic box = (-2.5715824e-06 -2.5715823e-06 -2.5715823e-06) to (6.1284082 6.1284082 6.1284082) with tilt (-1.9433708e-14 -2.9847837e-15 -2.9153184e-15) triclinic box = (-2.5715824e-06 -2.5715823e-06 -2.5715823e-06) to (6.1284082 6.1284082 6.1284082) with tilt (-1.9438569e-14 -2.9847837e-15 -2.9153184e-15) triclinic box = (-2.5715824e-06 -2.5715823e-06 -2.5715823e-06) to (6.1284082 6.1284082 6.1284082) with tilt (-1.9438569e-14 -2.9855302e-15 -2.9153184e-15) triclinic box = (-2.5715824e-06 -2.5715823e-06 -2.5715823e-06) to (6.1284082 6.1284082 6.1284082) with tilt (-1.9438569e-14 -2.9855302e-15 -2.9160476e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18244156 estimated absolute RMS force accuracy = 1.6316831e-05 estimated relative force accuracy = 1.1331412e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017110989 -11.874328 884695.77 884695.78 884695.77 0.0049823059 0.010799525 0.015543326 -11.874328 884695.77 884695.78 884695.77 0.0049823059 0.010799525 0.015543326 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5722254e-06 -2.5715823e-06 -2.5715823e-06) to (6.1299407 6.1284082 6.1284082) with tilt (-1.9438569e-14 -2.9855302e-15 -2.9160476e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5715823e-06) to (6.1299407 6.1299407 6.1284082) with tilt (-1.9438569e-14 -2.9855302e-15 -2.9160476e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.9438569e-14 -2.9855302e-15 -2.9160476e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9855302e-15 -2.9160476e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9160476e-15) triclinic box = (-2.5722254e-06 -2.5722254e-06 -2.5722254e-06) to (6.1299407 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243899 estimated absolute RMS force accuracy = 1.6315478e-05 estimated relative force accuracy = 1.1330472e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017206199 -11.872002 882967.94 882967.93 882967.89 -0.0089233956 -0.0033121918 -0.0012687864 -11.872002 882967.94 882967.93 882967.89 -0.0089233956 -0.0033121918 -0.0012687864 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5728685e-06 -2.5722254e-06 -2.5722254e-06) to (6.1314732 6.1299407 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5728685e-06 -2.5728685e-06 -2.5722254e-06) to (6.1314732 6.1314732 6.1299407) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5728685e-06 -2.5728685e-06 -2.5728685e-06) to (6.1314732 6.1314732 6.1314732) with tilt (-1.944343e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5728685e-06 -2.5728685e-06 -2.5728685e-06) to (6.1314732 6.1314732 6.1314732) with tilt (-1.9448291e-14 -2.9862768e-15 -2.9167768e-15) triclinic box = (-2.5728685e-06 -2.5728685e-06 -2.5728685e-06) to (6.1314732 6.1314732 6.1314732) with tilt (-1.9448291e-14 -2.9870234e-15 -2.9167768e-15) triclinic box = (-2.5728685e-06 -2.5728685e-06 -2.5728685e-06) to (6.1314732 6.1314732 6.1314732) with tilt (-1.9448291e-14 -2.9870234e-15 -2.917506e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243642 estimated absolute RMS force accuracy = 1.6314126e-05 estimated relative force accuracy = 1.1329533e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017286322 -11.869681 881241.99 881241.99 881242.04 -0.018318502 0.00029594813 0.015148978 -11.869681 881241.99 881241.99 881242.04 -0.018318502 0.00029594813 0.015148978 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5735115e-06 -2.5728685e-06 -2.5728685e-06) to (6.1330057 6.1314732 6.1314732) with tilt (-1.9448291e-14 -2.9870234e-15 -2.917506e-15) triclinic box = (-2.5735115e-06 -2.5735115e-06 -2.5728685e-06) to (6.1330057 6.1330057 6.1314732) with tilt (-1.9448291e-14 -2.9870234e-15 -2.917506e-15) triclinic box = (-2.5735115e-06 -2.5735115e-06 -2.5735115e-06) to (6.1330057 6.1330057 6.1330057) with tilt (-1.9448291e-14 -2.9870234e-15 -2.917506e-15) triclinic box = (-2.5735115e-06 -2.5735115e-06 -2.5735115e-06) to (6.1330057 6.1330057 6.1330057) with tilt (-1.9453152e-14 -2.9870234e-15 -2.917506e-15) triclinic box = (-2.5735115e-06 -2.5735115e-06 -2.5735115e-06) to (6.1330057 6.1330057 6.1330057) with tilt (-1.9453152e-14 -2.9877699e-15 -2.917506e-15) triclinic box = (-2.5735115e-06 -2.5735115e-06 -2.5735115e-06) to (6.1330057 6.1330057 6.1330057) with tilt (-1.9453152e-14 -2.9877699e-15 -2.9182352e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243385 estimated absolute RMS force accuracy = 1.6312775e-05 estimated relative force accuracy = 1.1328595e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017401251 -11.867361 879522.31 879522.3 879522.27 -0.0098913634 0.0030035456 0.010384439 -11.867361 879522.31 879522.3 879522.27 -0.0098913634 0.0030035456 0.010384439 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5741546e-06 -2.5735115e-06 -2.5735115e-06) to (6.1345382 6.1330057 6.1330057) with tilt (-1.9453152e-14 -2.9877699e-15 -2.9182352e-15) triclinic box = (-2.5741546e-06 -2.5741546e-06 -2.5735115e-06) to (6.1345382 6.1345382 6.1330057) with tilt (-1.9453152e-14 -2.9877699e-15 -2.9182352e-15) triclinic box = (-2.5741546e-06 -2.5741546e-06 -2.5741546e-06) to (6.1345382 6.1345382 6.1345382) with tilt (-1.9453152e-14 -2.9877699e-15 -2.9182352e-15) triclinic box = (-2.5741546e-06 -2.5741546e-06 -2.5741546e-06) to (6.1345382 6.1345382 6.1345382) with tilt (-1.9458013e-14 -2.9877699e-15 -2.9182352e-15) triclinic box = (-2.5741546e-06 -2.5741546e-06 -2.5741546e-06) to (6.1345382 6.1345382 6.1345382) with tilt (-1.9458013e-14 -2.9885165e-15 -2.9182352e-15) triclinic box = (-2.5741546e-06 -2.5741546e-06 -2.5741546e-06) to (6.1345382 6.1345382 6.1345382) with tilt (-1.9458013e-14 -2.9885165e-15 -2.9189644e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243128 estimated absolute RMS force accuracy = 1.6311426e-05 estimated relative force accuracy = 1.1327658e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017489375 -11.865046 877803.92 877803.97 877803.91 0.021970047 0.0055740061 -0.020563682 -11.865046 877803.92 877803.97 877803.91 0.021970047 0.0055740061 -0.020563682 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5747976e-06 -2.5741546e-06 -2.5741546e-06) to (6.1360706 6.1345382 6.1345382) with tilt (-1.9458013e-14 -2.9885165e-15 -2.9189644e-15) triclinic box = (-2.5747976e-06 -2.5747976e-06 -2.5741546e-06) to (6.1360706 6.1360706 6.1345382) with tilt (-1.9458013e-14 -2.9885165e-15 -2.9189644e-15) triclinic box = (-2.5747976e-06 -2.5747976e-06 -2.5747976e-06) to (6.1360706 6.1360706 6.1360706) with tilt (-1.9458013e-14 -2.9885165e-15 -2.9189644e-15) triclinic box = (-2.5747976e-06 -2.5747976e-06 -2.5747976e-06) to (6.1360706 6.1360706 6.1360706) with tilt (-1.9462874e-14 -2.9885165e-15 -2.9189644e-15) triclinic box = (-2.5747976e-06 -2.5747976e-06 -2.5747976e-06) to (6.1360706 6.1360706 6.1360706) with tilt (-1.9462874e-14 -2.9892631e-15 -2.9189644e-15) triclinic box = (-2.5747976e-06 -2.5747976e-06 -2.5747976e-06) to (6.1360706 6.1360706 6.1360706) with tilt (-1.9462874e-14 -2.9892631e-15 -2.9196936e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18242872 estimated absolute RMS force accuracy = 1.6310077e-05 estimated relative force accuracy = 1.1326722e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017592534 -11.86272 876091.08 876091.06 876091.15 -0.027745699 0.016250162 0.012770355 -11.86272 876091.08 876091.06 876091.15 -0.027745699 0.016250162 0.012770355 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5754407e-06 -2.5747976e-06 -2.5747976e-06) to (6.1376031 6.1360706 6.1360706) with tilt (-1.9462874e-14 -2.9892631e-15 -2.9196936e-15) triclinic box = (-2.5754407e-06 -2.5754407e-06 -2.5747976e-06) to (6.1376031 6.1376031 6.1360706) with tilt (-1.9462874e-14 -2.9892631e-15 -2.9196936e-15) triclinic box = (-2.5754407e-06 -2.5754407e-06 -2.5754407e-06) to (6.1376031 6.1376031 6.1376031) with tilt (-1.9462874e-14 -2.9892631e-15 -2.9196936e-15) triclinic box = (-2.5754407e-06 -2.5754407e-06 -2.5754407e-06) to (6.1376031 6.1376031 6.1376031) with tilt (-1.9467734e-14 -2.9892631e-15 -2.9196936e-15) triclinic box = (-2.5754407e-06 -2.5754407e-06 -2.5754407e-06) to (6.1376031 6.1376031 6.1376031) with tilt (-1.9467734e-14 -2.9900096e-15 -2.9196936e-15) triclinic box = (-2.5754407e-06 -2.5754407e-06 -2.5754407e-06) to (6.1376031 6.1376031 6.1376031) with tilt (-1.9467734e-14 -2.9900096e-15 -2.9204228e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18242615 estimated absolute RMS force accuracy = 1.630873e-05 estimated relative force accuracy = 1.1325786e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017688799 -11.860397 874381.82 874381.8 874381.78 -0.023496738 0.001262879 -0.0042947111 -11.860397 874381.82 874381.8 874381.78 -0.023496738 0.001262879 -0.0042947111 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5760837e-06 -2.5754407e-06 -2.5754407e-06) to (6.1391356 6.1376031 6.1376031) with tilt (-1.9467734e-14 -2.9900096e-15 -2.9204228e-15) triclinic box = (-2.5760837e-06 -2.5760837e-06 -2.5754407e-06) to (6.1391356 6.1391356 6.1376031) with tilt (-1.9467734e-14 -2.9900096e-15 -2.9204228e-15) triclinic box = (-2.5760837e-06 -2.5760837e-06 -2.5760837e-06) to (6.1391356 6.1391356 6.1391356) with tilt (-1.9467734e-14 -2.9900096e-15 -2.9204228e-15) triclinic box = (-2.5760837e-06 -2.5760837e-06 -2.5760837e-06) to (6.1391356 6.1391356 6.1391356) with tilt (-1.9472595e-14 -2.9900096e-15 -2.9204228e-15) triclinic box = (-2.5760837e-06 -2.5760837e-06 -2.5760837e-06) to (6.1391356 6.1391356 6.1391356) with tilt (-1.9472595e-14 -2.9907562e-15 -2.9204228e-15) triclinic box = (-2.5760837e-06 -2.5760837e-06 -2.5760837e-06) to (6.1391356 6.1391356 6.1391356) with tilt (-1.9472595e-14 -2.9907562e-15 -2.921152e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18242359 estimated absolute RMS force accuracy = 1.6307385e-05 estimated relative force accuracy = 1.1324852e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017797918 -11.858084 872674.94 872674.92 872674.89 -0.019001169 -0.015712868 1.300539e-05 -11.858084 872674.94 872674.92 872674.89 -0.019001169 -0.015712868 1.300539e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5767268e-06 -2.5760837e-06 -2.5760837e-06) to (6.1406681 6.1391356 6.1391356) with tilt (-1.9472595e-14 -2.9907562e-15 -2.921152e-15) triclinic box = (-2.5767268e-06 -2.5767268e-06 -2.5760837e-06) to (6.1406681 6.1406681 6.1391356) with tilt (-1.9472595e-14 -2.9907562e-15 -2.921152e-15) triclinic box = (-2.5767268e-06 -2.5767268e-06 -2.5767268e-06) to (6.1406681 6.1406681 6.1406681) with tilt (-1.9472595e-14 -2.9907562e-15 -2.921152e-15) triclinic box = (-2.5767268e-06 -2.5767268e-06 -2.5767268e-06) to (6.1406681 6.1406681 6.1406681) with tilt (-1.9477456e-14 -2.9907562e-15 -2.921152e-15) triclinic box = (-2.5767268e-06 -2.5767268e-06 -2.5767268e-06) to (6.1406681 6.1406681 6.1406681) with tilt (-1.9477456e-14 -2.9915028e-15 -2.921152e-15) triclinic box = (-2.5767268e-06 -2.5767268e-06 -2.5767268e-06) to (6.1406681 6.1406681 6.1406681) with tilt (-1.9477456e-14 -2.9915028e-15 -2.9218812e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18242102 estimated absolute RMS force accuracy = 1.630604e-05 estimated relative force accuracy = 1.1323918e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017886743 -11.855758 870972.21 870972.21 870972.18 0.0035513093 0.034666962 -0.025915824 -11.855758 870972.21 870972.21 870972.18 0.0035513093 0.034666962 -0.025915824 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5773699e-06 -2.5767268e-06 -2.5767268e-06) to (6.1422006 6.1406681 6.1406681) with tilt (-1.9477456e-14 -2.9915028e-15 -2.9218812e-15) triclinic box = (-2.5773699e-06 -2.5773699e-06 -2.5767268e-06) to (6.1422006 6.1422006 6.1406681) with tilt (-1.9477456e-14 -2.9915028e-15 -2.9218812e-15) triclinic box = (-2.5773699e-06 -2.5773699e-06 -2.5773699e-06) to (6.1422006 6.1422006 6.1422006) with tilt (-1.9477456e-14 -2.9915028e-15 -2.9218812e-15) triclinic box = (-2.5773699e-06 -2.5773699e-06 -2.5773699e-06) to (6.1422006 6.1422006 6.1422006) with tilt (-1.9482317e-14 -2.9915028e-15 -2.9218812e-15) triclinic box = (-2.5773699e-06 -2.5773699e-06 -2.5773699e-06) to (6.1422006 6.1422006 6.1422006) with tilt (-1.9482317e-14 -2.9922493e-15 -2.9218812e-15) triclinic box = (-2.5773699e-06 -2.5773699e-06 -2.5773699e-06) to (6.1422006 6.1422006 6.1422006) with tilt (-1.9482317e-14 -2.9922493e-15 -2.9226104e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18241845 estimated absolute RMS force accuracy = 1.6304697e-05 estimated relative force accuracy = 1.1322985e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0017983196 -11.853432 869273.64 869273.64 869273.65 0.0089351901 0.01255134 0.019168503 -11.853432 869273.64 869273.64 869273.65 0.0089351901 0.01255134 0.019168503 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5780129e-06 -2.5773699e-06 -2.5773699e-06) to (6.1437331 6.1422006 6.1422006) with tilt (-1.9482317e-14 -2.9922493e-15 -2.9226104e-15) triclinic box = (-2.5780129e-06 -2.5780129e-06 -2.5773699e-06) to (6.1437331 6.1437331 6.1422006) with tilt (-1.9482317e-14 -2.9922493e-15 -2.9226104e-15) triclinic box = (-2.5780129e-06 -2.5780129e-06 -2.5780129e-06) to (6.1437331 6.1437331 6.1437331) with tilt (-1.9482317e-14 -2.9922493e-15 -2.9226104e-15) triclinic box = (-2.5780129e-06 -2.5780129e-06 -2.5780129e-06) to (6.1437331 6.1437331 6.1437331) with tilt (-1.9487178e-14 -2.9922493e-15 -2.9226104e-15) triclinic box = (-2.5780129e-06 -2.5780129e-06 -2.5780129e-06) to (6.1437331 6.1437331 6.1437331) with tilt (-1.9487178e-14 -2.9929959e-15 -2.9226104e-15) triclinic box = (-2.5780129e-06 -2.5780129e-06 -2.5780129e-06) to (6.1437331 6.1437331 6.1437331) with tilt (-1.9487178e-14 -2.9929959e-15 -2.9233396e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18241589 estimated absolute RMS force accuracy = 1.6303355e-05 estimated relative force accuracy = 1.1322053e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0018086603 -11.851122 867577.1 867577.09 867577.12 -0.0092337881 0.0079000721 0.0006410038 -11.851122 867577.1 867577.09 867577.12 -0.0092337881 0.0079000721 0.0006410038 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.578656e-06 -2.5780129e-06 -2.5780129e-06) to (6.1452656 6.1437331 6.1437331) with tilt (-1.9487178e-14 -2.9929959e-15 -2.9233396e-15) triclinic box = (-2.578656e-06 -2.578656e-06 -2.5780129e-06) to (6.1452656 6.1452656 6.1437331) with tilt (-1.9487178e-14 -2.9929959e-15 -2.9233396e-15) triclinic box = (-2.578656e-06 -2.578656e-06 -2.578656e-06) to (6.1452656 6.1452656 6.1452656) with tilt (-1.9487178e-14 -2.9929959e-15 -2.9233396e-15) triclinic box = (-2.578656e-06 -2.578656e-06 -2.578656e-06) to (6.1452656 6.1452656 6.1452656) with tilt (-1.9492039e-14 -2.9929959e-15 -2.9233396e-15) triclinic box = (-2.578656e-06 -2.578656e-06 -2.578656e-06) to (6.1452656 6.1452656 6.1452656) with tilt (-1.9492039e-14 -2.9937425e-15 -2.9233396e-15) triclinic box = (-2.578656e-06 -2.578656e-06 -2.578656e-06) to (6.1452656 6.1452656 6.1452656) with tilt (-1.9492039e-14 -2.9937425e-15 -2.9240688e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18241333 estimated absolute RMS force accuracy = 1.6302014e-05 estimated relative force accuracy = 1.1321122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0018183611 -11.848791 865885.83 865885.83 865885.92 0.028326646 -0.025436575 -0.014207721 -11.848791 865885.83 865885.83 865885.92 0.028326646 -0.025436575 -0.014207721 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.579299e-06 -2.578656e-06 -2.578656e-06) to (6.146798 6.1452656 6.1452656) with tilt (-1.9492039e-14 -2.9937425e-15 -2.9240688e-15) triclinic box = (-2.579299e-06 -2.579299e-06 -2.578656e-06) to (6.146798 6.146798 6.1452656) with tilt (-1.9492039e-14 -2.9937425e-15 -2.9240688e-15) triclinic box = (-2.579299e-06 -2.579299e-06 -2.579299e-06) to (6.146798 6.146798 6.146798) with tilt (-1.9492039e-14 -2.9937425e-15 -2.9240688e-15) triclinic box = (-2.579299e-06 -2.579299e-06 -2.579299e-06) to (6.146798 6.146798 6.146798) with tilt (-1.94969e-14 -2.9937425e-15 -2.9240688e-15) triclinic box = (-2.579299e-06 -2.579299e-06 -2.579299e-06) to (6.146798 6.146798 6.146798) with tilt (-1.94969e-14 -2.9944891e-15 -2.9240688e-15) triclinic box = (-2.579299e-06 -2.579299e-06 -2.579299e-06) to (6.146798 6.146798 6.146798) with tilt (-1.94969e-14 -2.9944891e-15 -2.924798e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18241076 estimated absolute RMS force accuracy = 1.6300675e-05 estimated relative force accuracy = 1.1320192e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.001829037 -11.846473 864194.71 864194.73 864194.69 -0.010559884 0.0094796018 0.012755481 -11.846473 864194.71 864194.73 864194.69 -0.010559884 0.0094796018 0.012755481 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5799421e-06 -2.579299e-06 -2.579299e-06) to (6.1483305 6.146798 6.146798) with tilt (-1.94969e-14 -2.9944891e-15 -2.924798e-15) triclinic box = (-2.5799421e-06 -2.5799421e-06 -2.579299e-06) to (6.1483305 6.1483305 6.146798) with tilt (-1.94969e-14 -2.9944891e-15 -2.924798e-15) triclinic box = (-2.5799421e-06 -2.5799421e-06 -2.5799421e-06) to (6.1483305 6.1483305 6.1483305) with tilt (-1.94969e-14 -2.9944891e-15 -2.924798e-15) triclinic box = (-2.5799421e-06 -2.5799421e-06 -2.5799421e-06) to (6.1483305 6.1483305 6.1483305) with tilt (-1.950176e-14 -2.9944891e-15 -2.924798e-15) triclinic box = (-2.5799421e-06 -2.5799421e-06 -2.5799421e-06) to (6.1483305 6.1483305 6.1483305) with tilt (-1.950176e-14 -2.9952356e-15 -2.924798e-15) triclinic box = (-2.5799421e-06 -2.5799421e-06 -2.5799421e-06) to (6.1483305 6.1483305 6.1483305) with tilt (-1.950176e-14 -2.9952356e-15 -2.9255272e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824082 estimated absolute RMS force accuracy = 1.6299336e-05 estimated relative force accuracy = 1.1319263e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0018382311 -11.844158 862509.12 862509.15 862509.18 0.021310454 -0.0023050309 0.00057428138 -11.844158 862509.12 862509.15 862509.18 0.021310454 -0.0023050309 0.00057428138 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5805851e-06 -2.5799421e-06 -2.5799421e-06) to (6.149863 6.1483305 6.1483305) with tilt (-1.950176e-14 -2.9952356e-15 -2.9255272e-15) triclinic box = (-2.5805851e-06 -2.5805851e-06 -2.5799421e-06) to (6.149863 6.149863 6.1483305) with tilt (-1.950176e-14 -2.9952356e-15 -2.9255272e-15) triclinic box = (-2.5805851e-06 -2.5805851e-06 -2.5805851e-06) to (6.149863 6.149863 6.149863) with tilt (-1.950176e-14 -2.9952356e-15 -2.9255272e-15) triclinic box = (-2.5805851e-06 -2.5805851e-06 -2.5805851e-06) to (6.149863 6.149863 6.149863) with tilt (-1.9506621e-14 -2.9952356e-15 -2.9255272e-15) triclinic box = (-2.5805851e-06 -2.5805851e-06 -2.5805851e-06) to (6.149863 6.149863 6.149863) with tilt (-1.9506621e-14 -2.9959822e-15 -2.9255272e-15) triclinic box = (-2.5805851e-06 -2.5805851e-06 -2.5805851e-06) to (6.149863 6.149863 6.149863) with tilt (-1.9506621e-14 -2.9959822e-15 -2.9262563e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18240564 estimated absolute RMS force accuracy = 1.6297999e-05 estimated relative force accuracy = 1.1318334e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0018482657 -11.84183 860828.18 860828.16 860828.15 -0.0057820769 0.018635706 -0.0046483801 -11.84183 860828.18 860828.16 860828.15 -0.0057820769 0.018635706 -0.0046483801 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5812282e-06 -2.5805851e-06 -2.5805851e-06) to (6.1513955 6.149863 6.149863) with tilt (-1.9506621e-14 -2.9959822e-15 -2.9262563e-15) triclinic box = (-2.5812282e-06 -2.5812282e-06 -2.5805851e-06) to (6.1513955 6.1513955 6.149863) with tilt (-1.9506621e-14 -2.9959822e-15 -2.9262563e-15) triclinic box = (-2.5812282e-06 -2.5812282e-06 -2.5812282e-06) to (6.1513955 6.1513955 6.1513955) with tilt (-1.9506621e-14 -2.9959822e-15 -2.9262563e-15) triclinic box = (-2.5812282e-06 -2.5812282e-06 -2.5812282e-06) to (6.1513955 6.1513955 6.1513955) with tilt (-1.9511482e-14 -2.9959822e-15 -2.9262563e-15) triclinic box = (-2.5812282e-06 -2.5812282e-06 -2.5812282e-06) to (6.1513955 6.1513955 6.1513955) with tilt (-1.9511482e-14 -2.9967288e-15 -2.9262563e-15) triclinic box = (-2.5812282e-06 -2.5812282e-06 -2.5812282e-06) to (6.1513955 6.1513955 6.1513955) with tilt (-1.9511482e-14 -2.9967288e-15 -2.9269855e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18240308 estimated absolute RMS force accuracy = 1.6296663e-05 estimated relative force accuracy = 1.1317406e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0018591731 -11.839516 859149.39 859149.4 859149.4 -0.0047780514 0.032891746 0.020179164 -11.839516 859149.39 859149.4 859149.4 -0.0047780514 0.032891746 0.020179164 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5818713e-06 -2.5812282e-06 -2.5812282e-06) to (6.152928 6.1513955 6.1513955) with tilt (-1.9511482e-14 -2.9967288e-15 -2.9269855e-15) triclinic box = (-2.5818713e-06 -2.5818712e-06 -2.5812282e-06) to (6.152928 6.152928 6.1513955) with tilt (-1.9511482e-14 -2.9967288e-15 -2.9269855e-15) triclinic box = (-2.5818713e-06 -2.5818712e-06 -2.5818712e-06) to (6.152928 6.152928 6.152928) with tilt (-1.9511482e-14 -2.9967288e-15 -2.9269855e-15) triclinic box = (-2.5818713e-06 -2.5818712e-06 -2.5818712e-06) to (6.152928 6.152928 6.152928) with tilt (-1.9516343e-14 -2.9967288e-15 -2.9269855e-15) triclinic box = (-2.5818713e-06 -2.5818712e-06 -2.5818712e-06) to (6.152928 6.152928 6.152928) with tilt (-1.9516343e-14 -2.9974753e-15 -2.9269855e-15) triclinic box = (-2.5818713e-06 -2.5818712e-06 -2.5818712e-06) to (6.152928 6.152928 6.152928) with tilt (-1.9516343e-14 -2.9974753e-15 -2.9277147e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18240052 estimated absolute RMS force accuracy = 1.6295329e-05 estimated relative force accuracy = 1.1316479e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0018683189 -11.837189 857475.02 857475.04 857475.04 -0.013944871 0.0086986153 -0.022070558 -11.837189 857475.02 857475.04 857475.04 -0.013944871 0.0086986153 -0.022070558 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5825143e-06 -2.5818712e-06 -2.5818712e-06) to (6.1544605 6.152928 6.152928) with tilt (-1.9516343e-14 -2.9974753e-15 -2.9277147e-15) triclinic box = (-2.5825143e-06 -2.5825143e-06 -2.5818712e-06) to (6.1544605 6.1544605 6.152928) with tilt (-1.9516343e-14 -2.9974753e-15 -2.9277147e-15) triclinic box = (-2.5825143e-06 -2.5825143e-06 -2.5825143e-06) to (6.1544605 6.1544605 6.1544605) with tilt (-1.9516343e-14 -2.9974753e-15 -2.9277147e-15) triclinic box = (-2.5825143e-06 -2.5825143e-06 -2.5825143e-06) to (6.1544605 6.1544605 6.1544605) with tilt (-1.9521204e-14 -2.9974753e-15 -2.9277147e-15) triclinic box = (-2.5825143e-06 -2.5825143e-06 -2.5825143e-06) to (6.1544605 6.1544605 6.1544605) with tilt (-1.9521204e-14 -2.9982219e-15 -2.9277147e-15) triclinic box = (-2.5825143e-06 -2.5825143e-06 -2.5825143e-06) to (6.1544605 6.1544605 6.1544605) with tilt (-1.9521204e-14 -2.9982219e-15 -2.9284439e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18239796 estimated absolute RMS force accuracy = 1.6293995e-05 estimated relative force accuracy = 1.1315553e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0018776665 -11.834878 855802.97 855802.94 855802.95 -0.01985993 0.018835416 0.0045588562 -11.834878 855802.97 855802.94 855802.95 -0.01985993 0.018835416 0.0045588562 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5831574e-06 -2.5825143e-06 -2.5825143e-06) to (6.155993 6.1544605 6.1544605) with tilt (-1.9521204e-14 -2.9982219e-15 -2.9284439e-15) triclinic box = (-2.5831574e-06 -2.5831574e-06 -2.5825143e-06) to (6.155993 6.155993 6.1544605) with tilt (-1.9521204e-14 -2.9982219e-15 -2.9284439e-15) triclinic box = (-2.5831574e-06 -2.5831574e-06 -2.5831574e-06) to (6.155993 6.155993 6.155993) with tilt (-1.9521204e-14 -2.9982219e-15 -2.9284439e-15) triclinic box = (-2.5831574e-06 -2.5831574e-06 -2.5831574e-06) to (6.155993 6.155993 6.155993) with tilt (-1.9526065e-14 -2.9982219e-15 -2.9284439e-15) triclinic box = (-2.5831574e-06 -2.5831574e-06 -2.5831574e-06) to (6.155993 6.155993 6.155993) with tilt (-1.9526065e-14 -2.9989685e-15 -2.9284439e-15) triclinic box = (-2.5831574e-06 -2.5831574e-06 -2.5831574e-06) to (6.155993 6.155993 6.155993) with tilt (-1.9526065e-14 -2.9989685e-15 -2.9291731e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1823954 estimated absolute RMS force accuracy = 1.6292663e-05 estimated relative force accuracy = 1.1314628e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0018886128 -11.832551 854135.81 854135.77 854135.77 -0.012762534 -0.0022026186 0.015893503 -11.832551 854135.81 854135.77 854135.77 -0.012762534 -0.0022026186 0.015893503 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5838004e-06 -2.5831574e-06 -2.5831574e-06) to (6.1575254 6.155993 6.155993) with tilt (-1.9526065e-14 -2.9989685e-15 -2.9291731e-15) triclinic box = (-2.5838004e-06 -2.5838004e-06 -2.5831574e-06) to (6.1575254 6.1575254 6.155993) with tilt (-1.9526065e-14 -2.9989685e-15 -2.9291731e-15) triclinic box = (-2.5838004e-06 -2.5838004e-06 -2.5838004e-06) to (6.1575254 6.1575254 6.1575254) with tilt (-1.9526065e-14 -2.9989685e-15 -2.9291731e-15) triclinic box = (-2.5838004e-06 -2.5838004e-06 -2.5838004e-06) to (6.1575254 6.1575254 6.1575254) with tilt (-1.9530926e-14 -2.9989685e-15 -2.9291731e-15) triclinic box = (-2.5838004e-06 -2.5838004e-06 -2.5838004e-06) to (6.1575254 6.1575254 6.1575254) with tilt (-1.9530926e-14 -2.999715e-15 -2.9291731e-15) triclinic box = (-2.5838004e-06 -2.5838004e-06 -2.5838004e-06) to (6.1575254 6.1575254 6.1575254) with tilt (-1.9530926e-14 -2.999715e-15 -2.9299023e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18239284 estimated absolute RMS force accuracy = 1.6291332e-05 estimated relative force accuracy = 1.1313704e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.001898836 -11.830228 852471.46 852471.46 852471.51 -0.018001739 0.0033538441 -0.011878913 -11.830228 852471.46 852471.46 852471.51 -0.018001739 0.0033538441 -0.011878913 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38212 ave 38212 max 38212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38212 Ave neighs/atom = 1910.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5844435e-06 -2.5838004e-06 -2.5838004e-06) to (6.1590579 6.1575254 6.1575254) with tilt (-1.9530926e-14 -2.999715e-15 -2.9299023e-15) triclinic box = (-2.5844435e-06 -2.5844435e-06 -2.5838004e-06) to (6.1590579 6.1590579 6.1575254) with tilt (-1.9530926e-14 -2.999715e-15 -2.9299023e-15) triclinic box = (-2.5844435e-06 -2.5844435e-06 -2.5844435e-06) to (6.1590579 6.1590579 6.1590579) with tilt (-1.9530926e-14 -2.999715e-15 -2.9299023e-15) triclinic box = (-2.5844435e-06 -2.5844435e-06 -2.5844435e-06) to (6.1590579 6.1590579 6.1590579) with tilt (-1.9535786e-14 -2.999715e-15 -2.9299023e-15) triclinic box = (-2.5844435e-06 -2.5844435e-06 -2.5844435e-06) to (6.1590579 6.1590579 6.1590579) with tilt (-1.9535786e-14 -3.0004616e-15 -2.9299023e-15) triclinic box = (-2.5844435e-06 -2.5844435e-06 -2.5844435e-06) to (6.1590579 6.1590579 6.1590579) with tilt (-1.9535786e-14 -3.0004616e-15 -2.9306315e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18239028 estimated absolute RMS force accuracy = 1.6290002e-05 estimated relative force accuracy = 1.131278e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0019062911 -11.827917 850809.56 850809.6 850809.6 -0.0021344653 -0.00011845338 -0.026929946 -11.827917 850809.56 850809.6 850809.6 -0.0021344653 -0.00011845338 -0.026929946 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5850865e-06 -2.5844435e-06 -2.5844435e-06) to (6.1605904 6.1590579 6.1590579) with tilt (-1.9535786e-14 -3.0004616e-15 -2.9306315e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5844435e-06) to (6.1605904 6.1605904 6.1590579) with tilt (-1.9535786e-14 -3.0004616e-15 -2.9306315e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9535786e-14 -3.0004616e-15 -2.9306315e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0004616e-15 -2.9306315e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9306315e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238772 estimated absolute RMS force accuracy = 1.6288674e-05 estimated relative force accuracy = 1.1311858e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 899 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0.0019170912 -11.825591 849152.44 849152.43 849152.42 0.01887223 -0.0063644904 0.01823367 -11.825591 849152.44 849152.43 849152.42 0.01887223 -0.0063644904 0.01823367 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 849152.43083457858302 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238772 estimated absolute RMS force accuracy = 1.6288674e-05 estimated relative force accuracy = 1.1311858e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 899 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 899 0 -11.825591 849152.44 849152.43 849152.42 0.01887223 -0.0063644915 0.01823367 -11.825591 849152.44 849152.43 849152.42 0.01887223 -0.0063644915 0.01823367 900 0 -11.825591 849152.44 849152.43 849152.42 0.01887223 -0.00636449 0.01823367 -11.825591 849152.44 849152.43 849152.42 0.01887223 -0.00636449 0.01823367 Loop time of 0.0262995 on 1 procs for 1 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8255914795346 -11.8255914795346 -11.8255914795346 Force two-norm initial, final = 214.63644 214.63644 Force max component initial, final = 123.9204 123.9204 Final line search alpha, max atom move = 3.0783447e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022871 | 0.022871 | 0.022871 | 0.0 | 86.96 Bond | 5.553e-06 | 5.553e-06 | 5.553e-06 | 0.0 | 0.02 Kspace | 9.4638e-05 | 9.4638e-05 | 9.4638e-05 | 0.0 | 0.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 5.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.638e-06 | 3.638e-06 | 3.638e-06 | 0.0 | 0.01 Other | | 0.001895 | | | 7.21 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238772 estimated absolute RMS force accuracy = 1.6288674e-05 estimated relative force accuracy = 1.1311858e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 900 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 900 0.0019170912 -11.825591 849152.37 849152.37 849152.36 0.01887044 -0.0063641211 0.018234101 -11.825591 849152.37 849152.37 849152.36 0.01887044 -0.0063641211 0.018234101 927 0.0017146662 -11.825592 849152.77 849152.75 849152.77 0.0067344153 -0.013773684 0.0095091994 -11.825592 849152.77 849152.75 849152.77 0.0067344153 -0.013773684 0.0095091994 Loop time of 0.034719 on 1 procs for 27 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.8255914795346 -11.8255919670788 -11.8255923692809 Force two-norm initial, final = 0.011119636 0.0098954994 Force max component initial, final = 0.0019170912 0.0017146662 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032335 | 0.032335 | 0.032335 | 0.0 | 93.13 Bond | 6.671e-06 | 6.671e-06 | 6.671e-06 | 0.0 | 0.02 Kspace | 0.00013565 | 0.00013565 | 0.00013565 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020586 | 0.0020586 | 0.0020586 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001836 | | | 0.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 47 =========================== Changing box ... triclinic box = (-2.5721611e-06 -2.5850865e-06 -2.5850865e-06) to (6.1297875 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5721611e-06 -2.5721611e-06 -2.5850865e-06) to (6.1297875 6.1297875 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5721611e-06 -2.5721611e-06 -2.5721611e-06) to (6.1297875 6.1297875 6.1297875) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5721611e-06 -2.5721611e-06 -2.5721611e-06) to (6.1297875 6.1297875 6.1297875) with tilt (-1.9442944e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5721611e-06 -2.5721611e-06 -2.5721611e-06) to (6.1297875 6.1297875 6.1297875) with tilt (-1.9442944e-14 -2.9862021e-15 -2.9313607e-15) triclinic box = (-2.5721611e-06 -2.5721611e-06 -2.5721611e-06) to (6.1297875 6.1297875 6.1297875) with tilt (-1.9442944e-14 -2.9862021e-15 -2.9167039e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243925 estimated absolute RMS force accuracy = 1.6315613e-05 estimated relative force accuracy = 1.1330566e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0015224005 -11.872234 883141.06 883141.1 883141.07 -0.0078816508 0.0050792744 -0.011849242 -11.872234 883141.06 883141.1 883141.07 -0.0078816508 0.0050792744 -0.011849242 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38452 ave 38452 max 38452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38452 Ave neighs/atom = 1922.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5728074e-06 -2.5721611e-06 -2.5721611e-06) to (6.1313276 6.1297875 6.1297875) with tilt (-1.9442944e-14 -2.9862021e-15 -2.9167039e-15) triclinic box = (-2.5728074e-06 -2.5728074e-06 -2.5721611e-06) to (6.1313276 6.1313276 6.1297875) with tilt (-1.9442944e-14 -2.9862021e-15 -2.9167039e-15) triclinic box = (-2.5728074e-06 -2.5728074e-06 -2.5728074e-06) to (6.1313276 6.1313276 6.1313276) with tilt (-1.9442944e-14 -2.9862021e-15 -2.9167039e-15) triclinic box = (-2.5728074e-06 -2.5728074e-06 -2.5728074e-06) to (6.1313276 6.1313276 6.1313276) with tilt (-1.9447829e-14 -2.9862021e-15 -2.9167039e-15) triclinic box = (-2.5728074e-06 -2.5728074e-06 -2.5728074e-06) to (6.1313276 6.1313276 6.1313276) with tilt (-1.9447829e-14 -2.9869524e-15 -2.9167039e-15) triclinic box = (-2.5728074e-06 -2.5728074e-06 -2.5728074e-06) to (6.1313276 6.1313276 6.1313276) with tilt (-1.9447829e-14 -2.9869524e-15 -2.9174367e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243667 estimated absolute RMS force accuracy = 1.6314254e-05 estimated relative force accuracy = 1.1329622e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.001529498 -11.869902 881405.93 881405.95 881405.95 0.013135207 0.0040304808 0.0021185952 -11.869902 881405.93 881405.95 881405.95 0.013135207 0.0040304808 0.0021185952 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5734536e-06 -2.5728074e-06 -2.5728074e-06) to (6.1328678 6.1313276 6.1313276) with tilt (-1.9447829e-14 -2.9869524e-15 -2.9174367e-15) triclinic box = (-2.5734536e-06 -2.5734536e-06 -2.5728074e-06) to (6.1328678 6.1328678 6.1313276) with tilt (-1.9447829e-14 -2.9869524e-15 -2.9174367e-15) triclinic box = (-2.5734536e-06 -2.5734536e-06 -2.5734536e-06) to (6.1328678 6.1328678 6.1328678) with tilt (-1.9447829e-14 -2.9869524e-15 -2.9174367e-15) triclinic box = (-2.5734536e-06 -2.5734536e-06 -2.5734536e-06) to (6.1328678 6.1328678 6.1328678) with tilt (-1.9452714e-14 -2.9869524e-15 -2.9174367e-15) triclinic box = (-2.5734536e-06 -2.5734536e-06 -2.5734536e-06) to (6.1328678 6.1328678 6.1328678) with tilt (-1.9452714e-14 -2.9877027e-15 -2.9174367e-15) triclinic box = (-2.5734536e-06 -2.5734536e-06 -2.5734536e-06) to (6.1328678 6.1328678 6.1328678) with tilt (-1.9452714e-14 -2.9877027e-15 -2.9181696e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18243408 estimated absolute RMS force accuracy = 1.6312896e-05 estimated relative force accuracy = 1.132868e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0015405348 -11.86757 879677.21 879677.16 879677.18 0.00022455819 0.015459364 0.011072328 -11.86757 879677.21 879677.16 879677.18 0.00022455819 0.015459364 0.011072328 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5740999e-06 -2.5734536e-06 -2.5734536e-06) to (6.1344079 6.1328678 6.1328678) with tilt (-1.9452714e-14 -2.9877027e-15 -2.9181696e-15) triclinic box = (-2.5740999e-06 -2.5740999e-06 -2.5734536e-06) to (6.1344079 6.1344079 6.1328678) with tilt (-1.9452714e-14 -2.9877027e-15 -2.9181696e-15) triclinic box = (-2.5740999e-06 -2.5740999e-06 -2.5740999e-06) to (6.1344079 6.1344079 6.1344079) with tilt (-1.9452714e-14 -2.9877027e-15 -2.9181696e-15) triclinic box = (-2.5740999e-06 -2.5740999e-06 -2.5740999e-06) to (6.1344079 6.1344079 6.1344079) with tilt (-1.94576e-14 -2.9877027e-15 -2.9181696e-15) triclinic box = (-2.5740999e-06 -2.5740999e-06 -2.5740999e-06) to (6.1344079 6.1344079 6.1344079) with tilt (-1.94576e-14 -2.988453e-15 -2.9181696e-15) triclinic box = (-2.5740999e-06 -2.5740999e-06 -2.5740999e-06) to (6.1344079 6.1344079 6.1344079) with tilt (-1.94576e-14 -2.988453e-15 -2.9189024e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824315 estimated absolute RMS force accuracy = 1.631154e-05 estimated relative force accuracy = 1.1327738e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0015498536 -11.865243 877950.31 877950.26 877950.27 0.0019667555 0.012892922 0.0075450613 -11.865243 877950.31 877950.26 877950.27 0.0019667555 0.012892922 0.0075450613 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5747462e-06 -2.5740999e-06 -2.5740999e-06) to (6.135948 6.1344079 6.1344079) with tilt (-1.94576e-14 -2.988453e-15 -2.9189024e-15) triclinic box = (-2.5747462e-06 -2.5747462e-06 -2.5740999e-06) to (6.135948 6.135948 6.1344079) with tilt (-1.94576e-14 -2.988453e-15 -2.9189024e-15) triclinic box = (-2.5747462e-06 -2.5747462e-06 -2.5747462e-06) to (6.135948 6.135948 6.135948) with tilt (-1.94576e-14 -2.988453e-15 -2.9189024e-15) triclinic box = (-2.5747462e-06 -2.5747462e-06 -2.5747462e-06) to (6.135948 6.135948 6.135948) with tilt (-1.9462485e-14 -2.988453e-15 -2.9189024e-15) triclinic box = (-2.5747462e-06 -2.5747462e-06 -2.5747462e-06) to (6.135948 6.135948 6.135948) with tilt (-1.9462485e-14 -2.9892033e-15 -2.9189024e-15) triclinic box = (-2.5747462e-06 -2.5747462e-06 -2.5747462e-06) to (6.135948 6.135948 6.135948) with tilt (-1.9462485e-14 -2.9892033e-15 -2.9196353e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18242892 estimated absolute RMS force accuracy = 1.6310185e-05 estimated relative force accuracy = 1.1326797e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0015595271 -11.862909 876228.13 876228.11 876228.14 -0.006861351 -0.002430974 0.0019894317 -11.862909 876228.13 876228.11 876228.14 -0.006861351 -0.002430974 0.0019894317 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5753925e-06 -2.5747462e-06 -2.5747462e-06) to (6.1374882 6.135948 6.135948) with tilt (-1.9462485e-14 -2.9892033e-15 -2.9196353e-15) triclinic box = (-2.5753925e-06 -2.5753925e-06 -2.5747462e-06) to (6.1374882 6.1374882 6.135948) with tilt (-1.9462485e-14 -2.9892033e-15 -2.9196353e-15) triclinic box = (-2.5753925e-06 -2.5753925e-06 -2.5753925e-06) to (6.1374882 6.1374882 6.1374882) with tilt (-1.9462485e-14 -2.9892033e-15 -2.9196353e-15) triclinic box = (-2.5753925e-06 -2.5753925e-06 -2.5753925e-06) to (6.1374882 6.1374882 6.1374882) with tilt (-1.946737e-14 -2.9892033e-15 -2.9196353e-15) triclinic box = (-2.5753925e-06 -2.5753925e-06 -2.5753925e-06) to (6.1374882 6.1374882 6.1374882) with tilt (-1.946737e-14 -2.9899536e-15 -2.9196353e-15) triclinic box = (-2.5753925e-06 -2.5753925e-06 -2.5753925e-06) to (6.1374882 6.1374882 6.1374882) with tilt (-1.946737e-14 -2.9899536e-15 -2.9203681e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18242634 estimated absolute RMS force accuracy = 1.6308831e-05 estimated relative force accuracy = 1.1325857e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0015693607 -11.86057 874510.42 874510.36 874510.4 -0.0039898797 -0.010738534 0.0081124457 -11.86057 874510.42 874510.36 874510.4 -0.0039898797 -0.010738534 0.0081124457 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5760387e-06 -2.5753925e-06 -2.5753925e-06) to (6.1390283 6.1374882 6.1374882) with tilt (-1.946737e-14 -2.9899536e-15 -2.9203681e-15) triclinic box = (-2.5760387e-06 -2.5760387e-06 -2.5753925e-06) to (6.1390283 6.1390283 6.1374882) with tilt (-1.946737e-14 -2.9899536e-15 -2.9203681e-15) triclinic box = (-2.5760387e-06 -2.5760387e-06 -2.5760387e-06) to (6.1390283 6.1390283 6.1390283) with tilt (-1.946737e-14 -2.9899536e-15 -2.9203681e-15) triclinic box = (-2.5760387e-06 -2.5760387e-06 -2.5760387e-06) to (6.1390283 6.1390283 6.1390283) with tilt (-1.9472255e-14 -2.9899536e-15 -2.9203681e-15) triclinic box = (-2.5760387e-06 -2.5760387e-06 -2.5760387e-06) to (6.1390283 6.1390283 6.1390283) with tilt (-1.9472255e-14 -2.9907039e-15 -2.9203681e-15) triclinic box = (-2.5760387e-06 -2.5760387e-06 -2.5760387e-06) to (6.1390283 6.1390283 6.1390283) with tilt (-1.9472255e-14 -2.9907039e-15 -2.9211009e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18242376 estimated absolute RMS force accuracy = 1.6307479e-05 estimated relative force accuracy = 1.1324917e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.001579708 -11.858249 872794.37 872794.42 872794.36 0.0018036207 -0.012063822 0.015891106 -11.858249 872794.37 872794.42 872794.36 0.0018036207 -0.012063822 0.015891106 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.576685e-06 -2.5760387e-06 -2.5760387e-06) to (6.1405685 6.1390283 6.1390283) with tilt (-1.9472255e-14 -2.9907039e-15 -2.9211009e-15) triclinic box = (-2.576685e-06 -2.576685e-06 -2.5760387e-06) to (6.1405685 6.1405685 6.1390283) with tilt (-1.9472255e-14 -2.9907039e-15 -2.9211009e-15) triclinic box = (-2.576685e-06 -2.576685e-06 -2.576685e-06) to (6.1405685 6.1405685 6.1405685) with tilt (-1.9472255e-14 -2.9907039e-15 -2.9211009e-15) triclinic box = (-2.576685e-06 -2.576685e-06 -2.576685e-06) to (6.1405685 6.1405685 6.1405685) with tilt (-1.947714e-14 -2.9907039e-15 -2.9211009e-15) triclinic box = (-2.576685e-06 -2.576685e-06 -2.576685e-06) to (6.1405685 6.1405685 6.1405685) with tilt (-1.947714e-14 -2.9914542e-15 -2.9211009e-15) triclinic box = (-2.576685e-06 -2.576685e-06 -2.576685e-06) to (6.1405685 6.1405685 6.1405685) with tilt (-1.947714e-14 -2.9914542e-15 -2.9218338e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18242119 estimated absolute RMS force accuracy = 1.6306128e-05 estimated relative force accuracy = 1.1323979e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0015886158 -11.85591 871083.08 871083.09 871083.12 0.0014038381 0.012582783 0.0037793123 -11.85591 871083.08 871083.09 871083.12 0.0014038381 0.012582783 0.0037793123 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5773313e-06 -2.576685e-06 -2.576685e-06) to (6.1421086 6.1405685 6.1405685) with tilt (-1.947714e-14 -2.9914542e-15 -2.9218338e-15) triclinic box = (-2.5773313e-06 -2.5773313e-06 -2.576685e-06) to (6.1421086 6.1421086 6.1405685) with tilt (-1.947714e-14 -2.9914542e-15 -2.9218338e-15) triclinic box = (-2.5773313e-06 -2.5773313e-06 -2.5773313e-06) to (6.1421086 6.1421086 6.1421086) with tilt (-1.947714e-14 -2.9914542e-15 -2.9218338e-15) triclinic box = (-2.5773313e-06 -2.5773313e-06 -2.5773313e-06) to (6.1421086 6.1421086 6.1421086) with tilt (-1.9482025e-14 -2.9914542e-15 -2.9218338e-15) triclinic box = (-2.5773313e-06 -2.5773313e-06 -2.5773313e-06) to (6.1421086 6.1421086 6.1421086) with tilt (-1.9482025e-14 -2.9922046e-15 -2.9218338e-15) triclinic box = (-2.5773313e-06 -2.5773313e-06 -2.5773313e-06) to (6.1421086 6.1421086 6.1421086) with tilt (-1.9482025e-14 -2.9922046e-15 -2.9225666e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18241861 estimated absolute RMS force accuracy = 1.6304778e-05 estimated relative force accuracy = 1.1323041e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0015984644 -11.853571 869375.87 869375.82 869375.86 -0.026467652 -0.014285283 0.020039819 -11.853571 869375.87 869375.82 869375.86 -0.026467652 -0.014285283 0.020039819 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 1917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5779775e-06 -2.5773313e-06 -2.5773313e-06) to (6.1436488 6.1421086 6.1421086) with tilt (-1.9482025e-14 -2.9922046e-15 -2.9225666e-15) triclinic box = (-2.5779775e-06 -2.5779775e-06 -2.5773313e-06) to (6.1436488 6.1436488 6.1421086) with tilt (-1.9482025e-14 -2.9922046e-15 -2.9225666e-15) triclinic box = (-2.5779775e-06 -2.5779775e-06 -2.5779775e-06) to (6.1436488 6.1436488 6.1436488) with tilt (-1.9482025e-14 -2.9922046e-15 -2.9225666e-15) triclinic box = (-2.5779775e-06 -2.5779775e-06 -2.5779775e-06) to (6.1436488 6.1436488 6.1436488) with tilt (-1.9486911e-14 -2.9922046e-15 -2.9225666e-15) triclinic box = (-2.5779775e-06 -2.5779775e-06 -2.5779775e-06) to (6.1436488 6.1436488 6.1436488) with tilt (-1.9486911e-14 -2.9929549e-15 -2.9225666e-15) triclinic box = (-2.5779775e-06 -2.5779775e-06 -2.5779775e-06) to (6.1436488 6.1436488 6.1436488) with tilt (-1.9486911e-14 -2.9929549e-15 -2.9232995e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18241603 estimated absolute RMS force accuracy = 1.6303429e-05 estimated relative force accuracy = 1.1322105e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0016082422 -11.851249 867670.75 867670.73 867670.71 -0.0053061594 -0.00017638644 -0.0067398012 -11.851249 867670.75 867670.73 867670.71 -0.0053061594 -0.00017638644 -0.0067398012 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5786238e-06 -2.5779775e-06 -2.5779775e-06) to (6.1451889 6.1436488 6.1436488) with tilt (-1.9486911e-14 -2.9929549e-15 -2.9232995e-15) triclinic box = (-2.5786238e-06 -2.5786238e-06 -2.5779775e-06) to (6.1451889 6.1451889 6.1436488) with tilt (-1.9486911e-14 -2.9929549e-15 -2.9232995e-15) triclinic box = (-2.5786238e-06 -2.5786238e-06 -2.5786238e-06) to (6.1451889 6.1451889 6.1451889) with tilt (-1.9486911e-14 -2.9929549e-15 -2.9232995e-15) triclinic box = (-2.5786238e-06 -2.5786238e-06 -2.5786238e-06) to (6.1451889 6.1451889 6.1451889) with tilt (-1.9491796e-14 -2.9929549e-15 -2.9232995e-15) triclinic box = (-2.5786238e-06 -2.5786238e-06 -2.5786238e-06) to (6.1451889 6.1451889 6.1451889) with tilt (-1.9491796e-14 -2.9937052e-15 -2.9232995e-15) triclinic box = (-2.5786238e-06 -2.5786238e-06 -2.5786238e-06) to (6.1451889 6.1451889 6.1451889) with tilt (-1.9491796e-14 -2.9937052e-15 -2.9240323e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18241346 estimated absolute RMS force accuracy = 1.6302081e-05 estimated relative force accuracy = 1.1321169e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.001617656 -11.848909 865970.66 865970.65 865970.63 0.0045598684 0.00077711275 0.011518456 -11.848909 865970.66 865970.65 865970.63 0.0045598684 0.00077711275 0.011518456 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5792701e-06 -2.5786238e-06 -2.5786238e-06) to (6.1467291 6.1451889 6.1451889) with tilt (-1.9491796e-14 -2.9937052e-15 -2.9240323e-15) triclinic box = (-2.5792701e-06 -2.5792701e-06 -2.5786238e-06) to (6.1467291 6.1467291 6.1451889) with tilt (-1.9491796e-14 -2.9937052e-15 -2.9240323e-15) triclinic box = (-2.5792701e-06 -2.5792701e-06 -2.5792701e-06) to (6.1467291 6.1467291 6.1467291) with tilt (-1.9491796e-14 -2.9937052e-15 -2.9240323e-15) triclinic box = (-2.5792701e-06 -2.5792701e-06 -2.5792701e-06) to (6.1467291 6.1467291 6.1467291) with tilt (-1.9496681e-14 -2.9937052e-15 -2.9240323e-15) triclinic box = (-2.5792701e-06 -2.5792701e-06 -2.5792701e-06) to (6.1467291 6.1467291 6.1467291) with tilt (-1.9496681e-14 -2.9944555e-15 -2.9240323e-15) triclinic box = (-2.5792701e-06 -2.5792701e-06 -2.5792701e-06) to (6.1467291 6.1467291 6.1467291) with tilt (-1.9496681e-14 -2.9944555e-15 -2.9247651e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18241088 estimated absolute RMS force accuracy = 1.6300735e-05 estimated relative force accuracy = 1.1320234e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0016287008 -11.846577 864271.11 864271.08 864271.08 0.0024606749 0.0099420572 -0.011471741 -11.846577 864271.11 864271.08 864271.08 0.0024606749 0.0099420572 -0.011471741 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5799164e-06 -2.5792701e-06 -2.5792701e-06) to (6.1482692 6.1467291 6.1467291) with tilt (-1.9496681e-14 -2.9944555e-15 -2.9247651e-15) triclinic box = (-2.5799164e-06 -2.5799164e-06 -2.5792701e-06) to (6.1482692 6.1482692 6.1467291) with tilt (-1.9496681e-14 -2.9944555e-15 -2.9247651e-15) triclinic box = (-2.5799164e-06 -2.5799164e-06 -2.5799164e-06) to (6.1482692 6.1482692 6.1482692) with tilt (-1.9496681e-14 -2.9944555e-15 -2.9247651e-15) triclinic box = (-2.5799164e-06 -2.5799164e-06 -2.5799164e-06) to (6.1482692 6.1482692 6.1482692) with tilt (-1.9501566e-14 -2.9944555e-15 -2.9247651e-15) triclinic box = (-2.5799164e-06 -2.5799164e-06 -2.5799164e-06) to (6.1482692 6.1482692 6.1482692) with tilt (-1.9501566e-14 -2.9952058e-15 -2.9247651e-15) triclinic box = (-2.5799164e-06 -2.5799164e-06 -2.5799164e-06) to (6.1482692 6.1482692 6.1482692) with tilt (-1.9501566e-14 -2.9952058e-15 -2.925498e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1824083 estimated absolute RMS force accuracy = 1.629939e-05 estimated relative force accuracy = 1.13193e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0016378339 -11.84425 862576.83 862576.82 862576.83 0.0056790423 0.0091981762 -0.00018075017 -11.84425 862576.83 862576.82 862576.83 0.0056790423 0.0091981762 -0.00018075017 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5805626e-06 -2.5799164e-06 -2.5799164e-06) to (6.1498094 6.1482692 6.1482692) with tilt (-1.9501566e-14 -2.9952058e-15 -2.925498e-15) triclinic box = (-2.5805626e-06 -2.5805626e-06 -2.5799164e-06) to (6.1498094 6.1498094 6.1482692) with tilt (-1.9501566e-14 -2.9952058e-15 -2.925498e-15) triclinic box = (-2.5805626e-06 -2.5805626e-06 -2.5805626e-06) to (6.1498094 6.1498094 6.1498094) with tilt (-1.9501566e-14 -2.9952058e-15 -2.925498e-15) triclinic box = (-2.5805626e-06 -2.5805626e-06 -2.5805626e-06) to (6.1498094 6.1498094 6.1498094) with tilt (-1.9506451e-14 -2.9952058e-15 -2.925498e-15) triclinic box = (-2.5805626e-06 -2.5805626e-06 -2.5805626e-06) to (6.1498094 6.1498094 6.1498094) with tilt (-1.9506451e-14 -2.9959561e-15 -2.925498e-15) triclinic box = (-2.5805626e-06 -2.5805626e-06 -2.5805626e-06) to (6.1498094 6.1498094 6.1498094) with tilt (-1.9506451e-14 -2.9959561e-15 -2.9262308e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18240573 estimated absolute RMS force accuracy = 1.6298046e-05 estimated relative force accuracy = 1.1318366e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0016470291 -11.841913 860887.22 860887.25 860887.22 -0.0020051024 -0.02455403 0.0027330042 -11.841913 860887.22 860887.25 860887.22 -0.0020051024 -0.02455403 0.0027330042 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5812089e-06 -2.5805626e-06 -2.5805626e-06) to (6.1513495 6.1498094 6.1498094) with tilt (-1.9506451e-14 -2.9959561e-15 -2.9262308e-15) triclinic box = (-2.5812089e-06 -2.5812089e-06 -2.5805626e-06) to (6.1513495 6.1513495 6.1498094) with tilt (-1.9506451e-14 -2.9959561e-15 -2.9262308e-15) triclinic box = (-2.5812089e-06 -2.5812089e-06 -2.5812089e-06) to (6.1513495 6.1513495 6.1513495) with tilt (-1.9506451e-14 -2.9959561e-15 -2.9262308e-15) triclinic box = (-2.5812089e-06 -2.5812089e-06 -2.5812089e-06) to (6.1513495 6.1513495 6.1513495) with tilt (-1.9511336e-14 -2.9959561e-15 -2.9262308e-15) triclinic box = (-2.5812089e-06 -2.5812089e-06 -2.5812089e-06) to (6.1513495 6.1513495 6.1513495) with tilt (-1.9511336e-14 -2.9967064e-15 -2.9262308e-15) triclinic box = (-2.5812089e-06 -2.5812089e-06 -2.5812089e-06) to (6.1513495 6.1513495 6.1513495) with tilt (-1.9511336e-14 -2.9967064e-15 -2.9269637e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18240316 estimated absolute RMS force accuracy = 1.6296703e-05 estimated relative force accuracy = 1.1317434e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0016579733 -11.839587 859200.01 859200.03 859200.02 -0.010514427 -0.0020158721 -0.0065749044 -11.839587 859200.01 859200.03 859200.02 -0.010514427 -0.0020158721 -0.0065749044 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5818552e-06 -2.5812089e-06 -2.5812089e-06) to (6.1528897 6.1513495 6.1513495) with tilt (-1.9511336e-14 -2.9967064e-15 -2.9269637e-15) triclinic box = (-2.5818552e-06 -2.5818552e-06 -2.5812089e-06) to (6.1528897 6.1528897 6.1513495) with tilt (-1.9511336e-14 -2.9967064e-15 -2.9269637e-15) triclinic box = (-2.5818552e-06 -2.5818552e-06 -2.5818552e-06) to (6.1528897 6.1528897 6.1528897) with tilt (-1.9511336e-14 -2.9967064e-15 -2.9269637e-15) triclinic box = (-2.5818552e-06 -2.5818552e-06 -2.5818552e-06) to (6.1528897 6.1528897 6.1528897) with tilt (-1.9516222e-14 -2.9967064e-15 -2.9269637e-15) triclinic box = (-2.5818552e-06 -2.5818552e-06 -2.5818552e-06) to (6.1528897 6.1528897 6.1528897) with tilt (-1.9516222e-14 -2.9974567e-15 -2.9269637e-15) triclinic box = (-2.5818552e-06 -2.5818552e-06 -2.5818552e-06) to (6.1528897 6.1528897 6.1528897) with tilt (-1.9516222e-14 -2.9974567e-15 -2.9276965e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18240058 estimated absolute RMS force accuracy = 1.6295362e-05 estimated relative force accuracy = 1.1316503e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0016665724 -11.837245 857517.37 857517.38 857517.36 -0.0086065238 -0.0076455675 -0.0010233157 -11.837245 857517.37 857517.38 857517.36 -0.0086065238 -0.0076455675 -0.0010233157 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5825015e-06 -2.5818552e-06 -2.5818552e-06) to (6.1544298 6.1528897 6.1528897) with tilt (-1.9516222e-14 -2.9974567e-15 -2.9276965e-15) triclinic box = (-2.5825015e-06 -2.5825014e-06 -2.5818552e-06) to (6.1544298 6.1544298 6.1528897) with tilt (-1.9516222e-14 -2.9974567e-15 -2.9276965e-15) triclinic box = (-2.5825015e-06 -2.5825014e-06 -2.5825014e-06) to (6.1544298 6.1544298 6.1544298) with tilt (-1.9516222e-14 -2.9974567e-15 -2.9276965e-15) triclinic box = (-2.5825015e-06 -2.5825014e-06 -2.5825014e-06) to (6.1544298 6.1544298 6.1544298) with tilt (-1.9521107e-14 -2.9974567e-15 -2.9276965e-15) triclinic box = (-2.5825015e-06 -2.5825014e-06 -2.5825014e-06) to (6.1544298 6.1544298 6.1544298) with tilt (-1.9521107e-14 -2.998207e-15 -2.9276965e-15) triclinic box = (-2.5825015e-06 -2.5825014e-06 -2.5825014e-06) to (6.1544298 6.1544298 6.1544298) with tilt (-1.9521107e-14 -2.998207e-15 -2.9284293e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18239801 estimated absolute RMS force accuracy = 1.6294022e-05 estimated relative force accuracy = 1.1315572e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.001675941 -11.834925 855836.76 855836.73 855836.74 -0.0019638498 0.011787632 -0.0016323567 -11.834925 855836.76 855836.73 855836.74 -0.0019638498 0.011787632 -0.0016323567 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5831477e-06 -2.5825014e-06 -2.5825014e-06) to (6.15597 6.1544298 6.1544298) with tilt (-1.9521107e-14 -2.998207e-15 -2.9284293e-15) triclinic box = (-2.5831477e-06 -2.5831477e-06 -2.5825014e-06) to (6.15597 6.15597 6.1544298) with tilt (-1.9521107e-14 -2.998207e-15 -2.9284293e-15) triclinic box = (-2.5831477e-06 -2.5831477e-06 -2.5831477e-06) to (6.15597 6.15597 6.15597) with tilt (-1.9521107e-14 -2.998207e-15 -2.9284293e-15) triclinic box = (-2.5831477e-06 -2.5831477e-06 -2.5831477e-06) to (6.15597 6.15597 6.15597) with tilt (-1.9525992e-14 -2.998207e-15 -2.9284293e-15) triclinic box = (-2.5831477e-06 -2.5831477e-06 -2.5831477e-06) to (6.15597 6.15597 6.15597) with tilt (-1.9525992e-14 -2.9989573e-15 -2.9284293e-15) triclinic box = (-2.5831477e-06 -2.5831477e-06 -2.5831477e-06) to (6.15597 6.15597 6.15597) with tilt (-1.9525992e-14 -2.9989573e-15 -2.9291622e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18239544 estimated absolute RMS force accuracy = 1.6292683e-05 estimated relative force accuracy = 1.1314642e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0016867336 -11.832587 854161.09 854161.06 854161.02 0.020163173 -0.020547326 0.014253339 -11.832587 854161.09 854161.06 854161.02 0.020163173 -0.020547326 0.014253339 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38260 ave 38260 max 38260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38260 Ave neighs/atom = 1913 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.583794e-06 -2.5831477e-06 -2.5831477e-06) to (6.1575101 6.15597 6.15597) with tilt (-1.9525992e-14 -2.9989573e-15 -2.9291622e-15) triclinic box = (-2.583794e-06 -2.583794e-06 -2.5831477e-06) to (6.1575101 6.1575101 6.15597) with tilt (-1.9525992e-14 -2.9989573e-15 -2.9291622e-15) triclinic box = (-2.583794e-06 -2.583794e-06 -2.583794e-06) to (6.1575101 6.1575101 6.1575101) with tilt (-1.9525992e-14 -2.9989573e-15 -2.9291622e-15) triclinic box = (-2.583794e-06 -2.583794e-06 -2.583794e-06) to (6.1575101 6.1575101 6.1575101) with tilt (-1.9530877e-14 -2.9989573e-15 -2.9291622e-15) triclinic box = (-2.583794e-06 -2.583794e-06 -2.583794e-06) to (6.1575101 6.1575101 6.1575101) with tilt (-1.9530877e-14 -2.9997076e-15 -2.9291622e-15) triclinic box = (-2.583794e-06 -2.583794e-06 -2.583794e-06) to (6.1575101 6.1575101 6.1575101) with tilt (-1.9530877e-14 -2.9997076e-15 -2.929895e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18239287 estimated absolute RMS force accuracy = 1.6291345e-05 estimated relative force accuracy = 1.1313713e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0016966119 -11.830252 852488.39 852488.4 852488.39 0.022676976 -0.0066919937 0.0076210021 -11.830252 852488.39 852488.4 852488.39 0.022676976 -0.0066919937 0.0076210021 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38212 ave 38212 max 38212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38212 Ave neighs/atom = 1910.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5844403e-06 -2.583794e-06 -2.583794e-06) to (6.1590503 6.1575101 6.1575101) with tilt (-1.9530877e-14 -2.9997076e-15 -2.929895e-15) triclinic box = (-2.5844403e-06 -2.5844403e-06 -2.583794e-06) to (6.1590503 6.1590503 6.1575101) with tilt (-1.9530877e-14 -2.9997076e-15 -2.929895e-15) triclinic box = (-2.5844403e-06 -2.5844403e-06 -2.5844403e-06) to (6.1590503 6.1590503 6.1590503) with tilt (-1.9530877e-14 -2.9997076e-15 -2.929895e-15) triclinic box = (-2.5844403e-06 -2.5844403e-06 -2.5844403e-06) to (6.1590503 6.1590503 6.1590503) with tilt (-1.9535762e-14 -2.9997076e-15 -2.929895e-15) triclinic box = (-2.5844403e-06 -2.5844403e-06 -2.5844403e-06) to (6.1590503 6.1590503 6.1590503) with tilt (-1.9535762e-14 -3.0004579e-15 -2.929895e-15) triclinic box = (-2.5844403e-06 -2.5844403e-06 -2.5844403e-06) to (6.1590503 6.1590503 6.1590503) with tilt (-1.9535762e-14 -3.0004579e-15 -2.9306279e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18239029 estimated absolute RMS force accuracy = 1.6290009e-05 estimated relative force accuracy = 1.1312785e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017039858 -11.827928 850818.29 850818.28 850818.3 0.0021939653 -0.0076724787 0.0094942501 -11.827928 850818.29 850818.28 850818.3 0.0021939653 -0.0076724787 0.0094942501 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5850865e-06 -2.5844403e-06 -2.5844403e-06) to (6.1605904 6.1590503 6.1590503) with tilt (-1.9535762e-14 -3.0004579e-15 -2.9306279e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5844403e-06) to (6.1605904 6.1605904 6.1590503) with tilt (-1.9535762e-14 -3.0004579e-15 -2.9306279e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9535762e-14 -3.0004579e-15 -2.9306279e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0004579e-15 -2.9306279e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9306279e-15) triclinic box = (-2.5850865e-06 -2.5850865e-06 -2.5850865e-06) to (6.1605904 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238772 estimated absolute RMS force accuracy = 1.6288674e-05 estimated relative force accuracy = 1.1311858e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017146662 -11.825592 849152.77 849152.75 849152.77 0.0067341577 -0.013773941 0.0095089438 -11.825592 849152.77 849152.75 849152.77 0.0067341577 -0.013773941 0.0095089438 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5857328e-06 -2.5850865e-06 -2.5850865e-06) to (6.1621306 6.1605904 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5857328e-06 -2.5857328e-06 -2.5850865e-06) to (6.1621306 6.1621306 6.1605904) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5857328e-06 -2.5857328e-06 -2.5857328e-06) to (6.1621306 6.1621306 6.1621306) with tilt (-1.9540647e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5857328e-06 -2.5857328e-06 -2.5857328e-06) to (6.1621306 6.1621306 6.1621306) with tilt (-1.9545532e-14 -3.0012082e-15 -2.9313607e-15) triclinic box = (-2.5857328e-06 -2.5857328e-06 -2.5857328e-06) to (6.1621306 6.1621306 6.1621306) with tilt (-1.9545532e-14 -3.0019585e-15 -2.9313607e-15) triclinic box = (-2.5857328e-06 -2.5857328e-06 -2.5857328e-06) to (6.1621306 6.1621306 6.1621306) with tilt (-1.9545532e-14 -3.0019585e-15 -2.9320935e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238515 estimated absolute RMS force accuracy = 1.628734e-05 estimated relative force accuracy = 1.1310931e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017259533 -11.823247 847494.24 847494.22 847494.23 -0.0083305157 0.022447011 -0.023223625 -11.823247 847494.24 847494.22 847494.23 -0.0083305157 0.022447011 -0.023223625 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5863791e-06 -2.5857328e-06 -2.5857328e-06) to (6.1636707 6.1621306 6.1621306) with tilt (-1.9545532e-14 -3.0019585e-15 -2.9320935e-15) triclinic box = (-2.5863791e-06 -2.5863791e-06 -2.5857328e-06) to (6.1636707 6.1636707 6.1621306) with tilt (-1.9545532e-14 -3.0019585e-15 -2.9320935e-15) triclinic box = (-2.5863791e-06 -2.5863791e-06 -2.5863791e-06) to (6.1636707 6.1636707 6.1636707) with tilt (-1.9545532e-14 -3.0019585e-15 -2.9320935e-15) triclinic box = (-2.5863791e-06 -2.5863791e-06 -2.5863791e-06) to (6.1636707 6.1636707 6.1636707) with tilt (-1.9550418e-14 -3.0019585e-15 -2.9320935e-15) triclinic box = (-2.5863791e-06 -2.5863791e-06 -2.5863791e-06) to (6.1636707 6.1636707 6.1636707) with tilt (-1.9550418e-14 -3.0027088e-15 -2.9320935e-15) triclinic box = (-2.5863791e-06 -2.5863791e-06 -2.5863791e-06) to (6.1636707 6.1636707 6.1636707) with tilt (-1.9550418e-14 -3.0027088e-15 -2.9328264e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238259 estimated absolute RMS force accuracy = 1.6286007e-05 estimated relative force accuracy = 1.1310006e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017346517 -11.820929 845833.55 845833.52 845833.54 0.015367834 -0.010581415 -0.017502905 -11.820929 845833.55 845833.52 845833.54 0.015367834 -0.010581415 -0.017502905 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5870254e-06 -2.5863791e-06 -2.5863791e-06) to (6.1652109 6.1636707 6.1636707) with tilt (-1.9550418e-14 -3.0027088e-15 -2.9328264e-15) triclinic box = (-2.5870254e-06 -2.5870253e-06 -2.5863791e-06) to (6.1652109 6.1652109 6.1636707) with tilt (-1.9550418e-14 -3.0027088e-15 -2.9328264e-15) triclinic box = (-2.5870254e-06 -2.5870253e-06 -2.5870253e-06) to (6.1652109 6.1652109 6.1652109) with tilt (-1.9550418e-14 -3.0027088e-15 -2.9328264e-15) triclinic box = (-2.5870254e-06 -2.5870253e-06 -2.5870253e-06) to (6.1652109 6.1652109 6.1652109) with tilt (-1.9555303e-14 -3.0027088e-15 -2.9328264e-15) triclinic box = (-2.5870254e-06 -2.5870253e-06 -2.5870253e-06) to (6.1652109 6.1652109 6.1652109) with tilt (-1.9555303e-14 -3.0034591e-15 -2.9328264e-15) triclinic box = (-2.5870254e-06 -2.5870253e-06 -2.5870253e-06) to (6.1652109 6.1652109 6.1652109) with tilt (-1.9555303e-14 -3.0034591e-15 -2.9335592e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238002 estimated absolute RMS force accuracy = 1.6284675e-05 estimated relative force accuracy = 1.1309081e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017445227 -11.818593 844178.47 844178.44 844178.45 0.014812709 0.019063839 0.010577034 -11.818593 844178.47 844178.44 844178.45 0.014812709 0.019063839 0.010577034 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5876716e-06 -2.5870253e-06 -2.5870253e-06) to (6.166751 6.1652109 6.1652109) with tilt (-1.9555303e-14 -3.0034591e-15 -2.9335592e-15) triclinic box = (-2.5876716e-06 -2.5876716e-06 -2.5870253e-06) to (6.166751 6.166751 6.1652109) with tilt (-1.9555303e-14 -3.0034591e-15 -2.9335592e-15) triclinic box = (-2.5876716e-06 -2.5876716e-06 -2.5876716e-06) to (6.166751 6.166751 6.166751) with tilt (-1.9555303e-14 -3.0034591e-15 -2.9335592e-15) triclinic box = (-2.5876716e-06 -2.5876716e-06 -2.5876716e-06) to (6.166751 6.166751 6.166751) with tilt (-1.9560188e-14 -3.0034591e-15 -2.9335592e-15) triclinic box = (-2.5876716e-06 -2.5876716e-06 -2.5876716e-06) to (6.166751 6.166751 6.166751) with tilt (-1.9560188e-14 -3.0042094e-15 -2.9335592e-15) triclinic box = (-2.5876716e-06 -2.5876716e-06 -2.5876716e-06) to (6.166751 6.166751 6.166751) with tilt (-1.9560188e-14 -3.0042094e-15 -2.9342921e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18237745 estimated absolute RMS force accuracy = 1.6283345e-05 estimated relative force accuracy = 1.1308157e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017548399 -11.816251 842527.67 842527.68 842527.65 0.0016600272 0.015196039 0.033911703 -11.816251 842527.67 842527.68 842527.65 0.0016600272 0.015196039 0.033911703 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5883179e-06 -2.5876716e-06 -2.5876716e-06) to (6.1682911 6.166751 6.166751) with tilt (-1.9560188e-14 -3.0042094e-15 -2.9342921e-15) triclinic box = (-2.5883179e-06 -2.5883179e-06 -2.5876716e-06) to (6.1682911 6.1682911 6.166751) with tilt (-1.9560188e-14 -3.0042094e-15 -2.9342921e-15) triclinic box = (-2.5883179e-06 -2.5883179e-06 -2.5883179e-06) to (6.1682911 6.1682911 6.1682911) with tilt (-1.9560188e-14 -3.0042094e-15 -2.9342921e-15) triclinic box = (-2.5883179e-06 -2.5883179e-06 -2.5883179e-06) to (6.1682911 6.1682911 6.1682911) with tilt (-1.9565073e-14 -3.0042094e-15 -2.9342921e-15) triclinic box = (-2.5883179e-06 -2.5883179e-06 -2.5883179e-06) to (6.1682911 6.1682911 6.1682911) with tilt (-1.9565073e-14 -3.0049597e-15 -2.9342921e-15) triclinic box = (-2.5883179e-06 -2.5883179e-06 -2.5883179e-06) to (6.1682911 6.1682911 6.1682911) with tilt (-1.9565073e-14 -3.0049597e-15 -2.9350249e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18237488 estimated absolute RMS force accuracy = 1.6282016e-05 estimated relative force accuracy = 1.1307234e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017640245 -11.813924 840878.27 840878.31 840878.25 4.7380363e-05 0.0092540984 0.0067521744 -11.813924 840878.27 840878.31 840878.25 4.7380363e-05 0.0092540984 0.0067521744 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5889642e-06 -2.5883179e-06 -2.5883179e-06) to (6.1698313 6.1682911 6.1682911) with tilt (-1.9565073e-14 -3.0049597e-15 -2.9350249e-15) triclinic box = (-2.5889642e-06 -2.5889642e-06 -2.5883179e-06) to (6.1698313 6.1698313 6.1682911) with tilt (-1.9565073e-14 -3.0049597e-15 -2.9350249e-15) triclinic box = (-2.5889642e-06 -2.5889642e-06 -2.5889642e-06) to (6.1698313 6.1698313 6.1698313) with tilt (-1.9565073e-14 -3.0049597e-15 -2.9350249e-15) triclinic box = (-2.5889642e-06 -2.5889642e-06 -2.5889642e-06) to (6.1698313 6.1698313 6.1698313) with tilt (-1.9569958e-14 -3.0049597e-15 -2.9350249e-15) triclinic box = (-2.5889642e-06 -2.5889642e-06 -2.5889642e-06) to (6.1698313 6.1698313 6.1698313) with tilt (-1.9569958e-14 -3.00571e-15 -2.9350249e-15) triclinic box = (-2.5889642e-06 -2.5889642e-06 -2.5889642e-06) to (6.1698313 6.1698313 6.1698313) with tilt (-1.9569958e-14 -3.00571e-15 -2.9357577e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18237231 estimated absolute RMS force accuracy = 1.6280688e-05 estimated relative force accuracy = 1.1306312e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017734509 -11.811599 839234.74 839234.73 839234.69 0.0077864288 0.012102093 -0.029998958 -11.811599 839234.74 839234.73 839234.69 0.0077864288 0.012102093 -0.029998958 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38068 ave 38068 max 38068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38068 Ave neighs/atom = 1903.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5896104e-06 -2.5889642e-06 -2.5889642e-06) to (6.1713714 6.1698313 6.1698313) with tilt (-1.9569958e-14 -3.00571e-15 -2.9357577e-15) triclinic box = (-2.5896104e-06 -2.5896104e-06 -2.5889642e-06) to (6.1713714 6.1713714 6.1698313) with tilt (-1.9569958e-14 -3.00571e-15 -2.9357577e-15) triclinic box = (-2.5896104e-06 -2.5896104e-06 -2.5896104e-06) to (6.1713714 6.1713714 6.1713714) with tilt (-1.9569958e-14 -3.00571e-15 -2.9357577e-15) triclinic box = (-2.5896104e-06 -2.5896104e-06 -2.5896104e-06) to (6.1713714 6.1713714 6.1713714) with tilt (-1.9574843e-14 -3.00571e-15 -2.9357577e-15) triclinic box = (-2.5896104e-06 -2.5896104e-06 -2.5896104e-06) to (6.1713714 6.1713714 6.1713714) with tilt (-1.9574843e-14 -3.0064603e-15 -2.9357577e-15) triclinic box = (-2.5896104e-06 -2.5896104e-06 -2.5896104e-06) to (6.1713714 6.1713714 6.1713714) with tilt (-1.9574843e-14 -3.0064603e-15 -2.9364906e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18236975 estimated absolute RMS force accuracy = 1.6279361e-05 estimated relative force accuracy = 1.1305391e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017842897 -11.809254 837594.05 837594.04 837594.06 0.0064604934 -0.019462669 4.0044546e-05 -11.809254 837594.05 837594.04 837594.06 0.0064604934 -0.019462669 4.0044546e-05 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38044 ave 38044 max 38044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38044 Ave neighs/atom = 1902.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5902567e-06 -2.5896104e-06 -2.5896104e-06) to (6.1729116 6.1713714 6.1713714) with tilt (-1.9574843e-14 -3.0064603e-15 -2.9364906e-15) triclinic box = (-2.5902567e-06 -2.5902567e-06 -2.5896104e-06) to (6.1729116 6.1729116 6.1713714) with tilt (-1.9574843e-14 -3.0064603e-15 -2.9364906e-15) triclinic box = (-2.5902567e-06 -2.5902567e-06 -2.5902567e-06) to (6.1729116 6.1729116 6.1729116) with tilt (-1.9574843e-14 -3.0064603e-15 -2.9364906e-15) triclinic box = (-2.5902567e-06 -2.5902567e-06 -2.5902567e-06) to (6.1729116 6.1729116 6.1729116) with tilt (-1.9579729e-14 -3.0064603e-15 -2.9364906e-15) triclinic box = (-2.5902567e-06 -2.5902567e-06 -2.5902567e-06) to (6.1729116 6.1729116 6.1729116) with tilt (-1.9579729e-14 -3.0072106e-15 -2.9364906e-15) triclinic box = (-2.5902567e-06 -2.5902567e-06 -2.5902567e-06) to (6.1729116 6.1729116 6.1729116) with tilt (-1.9579729e-14 -3.0072106e-15 -2.9372234e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18236718 estimated absolute RMS force accuracy = 1.6278036e-05 estimated relative force accuracy = 1.130447e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0017930494 -11.806921 835951.63 835951.64 835951.59 0.014964753 0.0056348637 0.0073086805 -11.806921 835951.63 835951.64 835951.59 0.014964753 0.0056348637 0.0073086805 Loop time of 3.91e-07 on 1 procs for 0 steps with 20 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.590903e-06 -2.5902567e-06 -2.5902567e-06) to (6.1744517 6.1729116 6.1729116) with tilt (-1.9579729e-14 -3.0072106e-15 -2.9372234e-15) triclinic box = (-2.590903e-06 -2.590903e-06 -2.5902567e-06) to (6.1744517 6.1744517 6.1729116) with tilt (-1.9579729e-14 -3.0072106e-15 -2.9372234e-15) triclinic box = (-2.590903e-06 -2.590903e-06 -2.590903e-06) to (6.1744517 6.1744517 6.1744517) with tilt (-1.9579729e-14 -3.0072106e-15 -2.9372234e-15) triclinic box = (-2.590903e-06 -2.590903e-06 -2.590903e-06) to (6.1744517 6.1744517 6.1744517) with tilt (-1.9584614e-14 -3.0072106e-15 -2.9372234e-15) triclinic box = (-2.590903e-06 -2.590903e-06 -2.590903e-06) to (6.1744517 6.1744517 6.1744517) with tilt (-1.9584614e-14 -3.0079609e-15 -2.9372234e-15) triclinic box = (-2.590903e-06 -2.590903e-06 -2.590903e-06) to (6.1744517 6.1744517 6.1744517) with tilt (-1.9584614e-14 -3.0079609e-15 -2.9379563e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18236462 estimated absolute RMS force accuracy = 1.6276711e-05 estimated relative force accuracy = 1.130355e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018021441 -11.804609 834315.02 834315.05 834315 -0.0066653977 0.0075387583 0.0025444924 -11.804609 834315.02 834315.05 834315 -0.0066653977 0.0075387583 0.0025444924 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5915493e-06 -2.590903e-06 -2.590903e-06) to (6.1759919 6.1744517 6.1744517) with tilt (-1.9584614e-14 -3.0079609e-15 -2.9379563e-15) triclinic box = (-2.5915493e-06 -2.5915492e-06 -2.590903e-06) to (6.1759919 6.1759919 6.1744517) with tilt (-1.9584614e-14 -3.0079609e-15 -2.9379563e-15) triclinic box = (-2.5915493e-06 -2.5915492e-06 -2.5915492e-06) to (6.1759919 6.1759919 6.1759919) with tilt (-1.9584614e-14 -3.0079609e-15 -2.9379563e-15) triclinic box = (-2.5915493e-06 -2.5915492e-06 -2.5915492e-06) to (6.1759919 6.1759919 6.1759919) with tilt (-1.9589499e-14 -3.0079609e-15 -2.9379563e-15) triclinic box = (-2.5915493e-06 -2.5915492e-06 -2.5915492e-06) to (6.1759919 6.1759919 6.1759919) with tilt (-1.9589499e-14 -3.0087112e-15 -2.9379563e-15) triclinic box = (-2.5915493e-06 -2.5915492e-06 -2.5915492e-06) to (6.1759919 6.1759919 6.1759919) with tilt (-1.9589499e-14 -3.0087112e-15 -2.9386891e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18236205 estimated absolute RMS force accuracy = 1.6275388e-05 estimated relative force accuracy = 1.1302632e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018129765 -11.802259 832684.64 832684.64 832684.67 0.00037591018 0.0090125354 -0.0036580774 -11.802259 832684.64 832684.64 832684.67 0.00037591018 0.0090125354 -0.0036580774 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5921955e-06 -2.5915492e-06 -2.5915492e-06) to (6.177532 6.1759919 6.1759919) with tilt (-1.9589499e-14 -3.0087112e-15 -2.9386891e-15) triclinic box = (-2.5921955e-06 -2.5921955e-06 -2.5915492e-06) to (6.177532 6.177532 6.1759919) with tilt (-1.9589499e-14 -3.0087112e-15 -2.9386891e-15) triclinic box = (-2.5921955e-06 -2.5921955e-06 -2.5921955e-06) to (6.177532 6.177532 6.177532) with tilt (-1.9589499e-14 -3.0087112e-15 -2.9386891e-15) triclinic box = (-2.5921955e-06 -2.5921955e-06 -2.5921955e-06) to (6.177532 6.177532 6.177532) with tilt (-1.9594384e-14 -3.0087112e-15 -2.9386891e-15) triclinic box = (-2.5921955e-06 -2.5921955e-06 -2.5921955e-06) to (6.177532 6.177532 6.177532) with tilt (-1.9594384e-14 -3.0094615e-15 -2.9386891e-15) triclinic box = (-2.5921955e-06 -2.5921955e-06 -2.5921955e-06) to (6.177532 6.177532 6.177532) with tilt (-1.9594384e-14 -3.0094615e-15 -2.9394219e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18235949 estimated absolute RMS force accuracy = 1.6274067e-05 estimated relative force accuracy = 1.1301714e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018217997 -11.799927 831056.8 831056.78 831056.76 -0.015873996 -0.022828023 -0.0054286623 -11.799927 831056.8 831056.78 831056.76 -0.015873996 -0.022828023 -0.0054286623 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5928418e-06 -2.5921955e-06 -2.5921955e-06) to (6.1790722 6.177532 6.177532) with tilt (-1.9594384e-14 -3.0094615e-15 -2.9394219e-15) triclinic box = (-2.5928418e-06 -2.5928418e-06 -2.5921955e-06) to (6.1790722 6.1790722 6.177532) with tilt (-1.9594384e-14 -3.0094615e-15 -2.9394219e-15) triclinic box = (-2.5928418e-06 -2.5928418e-06 -2.5928418e-06) to (6.1790722 6.1790722 6.1790722) with tilt (-1.9594384e-14 -3.0094615e-15 -2.9394219e-15) triclinic box = (-2.5928418e-06 -2.5928418e-06 -2.5928418e-06) to (6.1790722 6.1790722 6.1790722) with tilt (-1.9599269e-14 -3.0094615e-15 -2.9394219e-15) triclinic box = (-2.5928418e-06 -2.5928418e-06 -2.5928418e-06) to (6.1790722 6.1790722 6.1790722) with tilt (-1.9599269e-14 -3.0102118e-15 -2.9394219e-15) triclinic box = (-2.5928418e-06 -2.5928418e-06 -2.5928418e-06) to (6.1790722 6.1790722 6.1790722) with tilt (-1.9599269e-14 -3.0102118e-15 -2.9401548e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18235693 estimated absolute RMS force accuracy = 1.6272746e-05 estimated relative force accuracy = 1.1300797e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018310248 -11.797607 829431.02 829431.01 829431.04 -0.02171592 0.022496345 0.009426028 -11.797607 829431.02 829431.01 829431.04 -0.02171592 0.022496345 0.009426028 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5934881e-06 -2.5928418e-06 -2.5928418e-06) to (6.1806123 6.1790722 6.1790722) with tilt (-1.9599269e-14 -3.0102118e-15 -2.9401548e-15) triclinic box = (-2.5934881e-06 -2.5934881e-06 -2.5928418e-06) to (6.1806123 6.1806123 6.1790722) with tilt (-1.9599269e-14 -3.0102118e-15 -2.9401548e-15) triclinic box = (-2.5934881e-06 -2.5934881e-06 -2.5934881e-06) to (6.1806123 6.1806123 6.1806123) with tilt (-1.9599269e-14 -3.0102118e-15 -2.9401548e-15) triclinic box = (-2.5934881e-06 -2.5934881e-06 -2.5934881e-06) to (6.1806123 6.1806123 6.1806123) with tilt (-1.9604154e-14 -3.0102118e-15 -2.9401548e-15) triclinic box = (-2.5934881e-06 -2.5934881e-06 -2.5934881e-06) to (6.1806123 6.1806123 6.1806123) with tilt (-1.9604154e-14 -3.0109621e-15 -2.9401548e-15) triclinic box = (-2.5934881e-06 -2.5934881e-06 -2.5934881e-06) to (6.1806123 6.1806123 6.1806123) with tilt (-1.9604154e-14 -3.0109621e-15 -2.9408876e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18235436 estimated absolute RMS force accuracy = 1.6271427e-05 estimated relative force accuracy = 1.129988e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018412928 -11.795267 827809.93 827809.92 827809.95 0.015198519 -0.0084566918 -0.0011340898 -11.795267 827809.93 827809.92 827809.95 0.015198519 -0.0084566918 -0.0011340898 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5941343e-06 -2.5934881e-06 -2.5934881e-06) to (6.1821525 6.1806123 6.1806123) with tilt (-1.9604154e-14 -3.0109621e-15 -2.9408876e-15) triclinic box = (-2.5941343e-06 -2.5941343e-06 -2.5934881e-06) to (6.1821525 6.1821525 6.1806123) with tilt (-1.9604154e-14 -3.0109621e-15 -2.9408876e-15) triclinic box = (-2.5941343e-06 -2.5941343e-06 -2.5941343e-06) to (6.1821525 6.1821525 6.1821525) with tilt (-1.9604154e-14 -3.0109621e-15 -2.9408876e-15) triclinic box = (-2.5941343e-06 -2.5941343e-06 -2.5941343e-06) to (6.1821525 6.1821525 6.1821525) with tilt (-1.960904e-14 -3.0109621e-15 -2.9408876e-15) triclinic box = (-2.5941343e-06 -2.5941343e-06 -2.5941343e-06) to (6.1821525 6.1821525 6.1821525) with tilt (-1.960904e-14 -3.0117124e-15 -2.9408876e-15) triclinic box = (-2.5941343e-06 -2.5941343e-06 -2.5941343e-06) to (6.1821525 6.1821525 6.1821525) with tilt (-1.960904e-14 -3.0117124e-15 -2.9416205e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1823518 estimated absolute RMS force accuracy = 1.6270108e-05 estimated relative force accuracy = 1.1298965e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018506416 -11.792933 826192.07 826192.05 826192.02 -0.010574916 -0.0035023385 -0.0033481335 -11.792933 826192.07 826192.05 826192.02 -0.010574916 -0.0035023385 -0.0033481335 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37588 ave 37588 max 37588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37588 Ave neighs/atom = 1879.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5947806e-06 -2.5941343e-06 -2.5941343e-06) to (6.1836926 6.1821525 6.1821525) with tilt (-1.960904e-14 -3.0117124e-15 -2.9416205e-15) triclinic box = (-2.5947806e-06 -2.5947806e-06 -2.5941343e-06) to (6.1836926 6.1836926 6.1821525) with tilt (-1.960904e-14 -3.0117124e-15 -2.9416205e-15) triclinic box = (-2.5947806e-06 -2.5947806e-06 -2.5947806e-06) to (6.1836926 6.1836926 6.1836926) with tilt (-1.960904e-14 -3.0117124e-15 -2.9416205e-15) triclinic box = (-2.5947806e-06 -2.5947806e-06 -2.5947806e-06) to (6.1836926 6.1836926 6.1836926) with tilt (-1.9613925e-14 -3.0117124e-15 -2.9416205e-15) triclinic box = (-2.5947806e-06 -2.5947806e-06 -2.5947806e-06) to (6.1836926 6.1836926 6.1836926) with tilt (-1.9613925e-14 -3.0124627e-15 -2.9416205e-15) triclinic box = (-2.5947806e-06 -2.5947806e-06 -2.5947806e-06) to (6.1836926 6.1836926 6.1836926) with tilt (-1.9613925e-14 -3.0124627e-15 -2.9423533e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18234924 estimated absolute RMS force accuracy = 1.6268791e-05 estimated relative force accuracy = 1.129805e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018598965 -11.790604 824577.21 824577.22 824577.22 -0.0032018984 0.0043082781 -0.0023346116 -11.790604 824577.21 824577.22 824577.22 -0.0032018984 0.0043082781 -0.0023346116 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37588 ave 37588 max 37588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37588 Ave neighs/atom = 1879.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5954269e-06 -2.5947806e-06 -2.5947806e-06) to (6.1852328 6.1836926 6.1836926) with tilt (-1.9613925e-14 -3.0124627e-15 -2.9423533e-15) triclinic box = (-2.5954269e-06 -2.5954269e-06 -2.5947806e-06) to (6.1852328 6.1852328 6.1836926) with tilt (-1.9613925e-14 -3.0124627e-15 -2.9423533e-15) triclinic box = (-2.5954269e-06 -2.5954269e-06 -2.5954269e-06) to (6.1852328 6.1852328 6.1852328) with tilt (-1.9613925e-14 -3.0124627e-15 -2.9423533e-15) triclinic box = (-2.5954269e-06 -2.5954269e-06 -2.5954269e-06) to (6.1852328 6.1852328 6.1852328) with tilt (-1.961881e-14 -3.0124627e-15 -2.9423533e-15) triclinic box = (-2.5954269e-06 -2.5954269e-06 -2.5954269e-06) to (6.1852328 6.1852328 6.1852328) with tilt (-1.961881e-14 -3.013213e-15 -2.9423533e-15) triclinic box = (-2.5954269e-06 -2.5954269e-06 -2.5954269e-06) to (6.1852328 6.1852328 6.1852328) with tilt (-1.961881e-14 -3.013213e-15 -2.9430861e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18234668 estimated absolute RMS force accuracy = 1.6267476e-05 estimated relative force accuracy = 1.1297137e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018682869 -11.788274 822967.69 822967.7 822967.71 -0.003424352 0.034359809 -0.0065769264 -11.788274 822967.69 822967.7 822967.71 -0.003424352 0.034359809 -0.0065769264 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37492 ave 37492 max 37492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37492 Ave neighs/atom = 1874.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5960732e-06 -2.5954269e-06 -2.5954269e-06) to (6.1867729 6.1852328 6.1852328) with tilt (-1.961881e-14 -3.013213e-15 -2.9430861e-15) triclinic box = (-2.5960732e-06 -2.5960731e-06 -2.5954269e-06) to (6.1867729 6.1867729 6.1852328) with tilt (-1.961881e-14 -3.013213e-15 -2.9430861e-15) triclinic box = (-2.5960732e-06 -2.5960731e-06 -2.5960731e-06) to (6.1867729 6.1867729 6.1867729) with tilt (-1.961881e-14 -3.013213e-15 -2.9430861e-15) triclinic box = (-2.5960732e-06 -2.5960731e-06 -2.5960731e-06) to (6.1867729 6.1867729 6.1867729) with tilt (-1.9623695e-14 -3.013213e-15 -2.9430861e-15) triclinic box = (-2.5960732e-06 -2.5960731e-06 -2.5960731e-06) to (6.1867729 6.1867729 6.1867729) with tilt (-1.9623695e-14 -3.0139633e-15 -2.9430861e-15) triclinic box = (-2.5960732e-06 -2.5960731e-06 -2.5960731e-06) to (6.1867729 6.1867729 6.1867729) with tilt (-1.9623695e-14 -3.0139633e-15 -2.943819e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18234412 estimated absolute RMS force accuracy = 1.6266161e-05 estimated relative force accuracy = 1.1296224e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018778755 -11.785934 821360.23 821360.22 821360.19 -0.00073073931 -0.028689653 -0.0043605795 -11.785934 821360.23 821360.22 821360.19 -0.00073073931 -0.028689653 -0.0043605795 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37492 ave 37492 max 37492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37492 Ave neighs/atom = 1874.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5967194e-06 -2.5960731e-06 -2.5960731e-06) to (6.1883131 6.1867729 6.1867729) with tilt (-1.9623695e-14 -3.0139633e-15 -2.943819e-15) triclinic box = (-2.5967194e-06 -2.5967194e-06 -2.5960731e-06) to (6.1883131 6.1883131 6.1867729) with tilt (-1.9623695e-14 -3.0139633e-15 -2.943819e-15) triclinic box = (-2.5967194e-06 -2.5967194e-06 -2.5967194e-06) to (6.1883131 6.1883131 6.1883131) with tilt (-1.9623695e-14 -3.0139633e-15 -2.943819e-15) triclinic box = (-2.5967194e-06 -2.5967194e-06 -2.5967194e-06) to (6.1883131 6.1883131 6.1883131) with tilt (-1.962858e-14 -3.0139633e-15 -2.943819e-15) triclinic box = (-2.5967194e-06 -2.5967194e-06 -2.5967194e-06) to (6.1883131 6.1883131 6.1883131) with tilt (-1.962858e-14 -3.0147136e-15 -2.943819e-15) triclinic box = (-2.5967194e-06 -2.5967194e-06 -2.5967194e-06) to (6.1883131 6.1883131 6.1883131) with tilt (-1.962858e-14 -3.0147136e-15 -2.9445518e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18234156 estimated absolute RMS force accuracy = 1.6264848e-05 estimated relative force accuracy = 1.1295311e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018872951 -11.783601 819755.63 819755.63 819755.61 0.0096550631 -0.005510762 0.0013149566 -11.783601 819755.63 819755.63 819755.61 0.0096550631 -0.005510762 0.0013149566 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5973657e-06 -2.5967194e-06 -2.5967194e-06) to (6.1898532 6.1883131 6.1883131) with tilt (-1.962858e-14 -3.0147136e-15 -2.9445518e-15) triclinic box = (-2.5973657e-06 -2.5973657e-06 -2.5967194e-06) to (6.1898532 6.1898532 6.1883131) with tilt (-1.962858e-14 -3.0147136e-15 -2.9445518e-15) triclinic box = (-2.5973657e-06 -2.5973657e-06 -2.5973657e-06) to (6.1898532 6.1898532 6.1898532) with tilt (-1.962858e-14 -3.0147136e-15 -2.9445518e-15) triclinic box = (-2.5973657e-06 -2.5973657e-06 -2.5973657e-06) to (6.1898532 6.1898532 6.1898532) with tilt (-1.9633465e-14 -3.0147136e-15 -2.9445518e-15) triclinic box = (-2.5973657e-06 -2.5973657e-06 -2.5973657e-06) to (6.1898532 6.1898532 6.1898532) with tilt (-1.9633465e-14 -3.0154639e-15 -2.9445518e-15) triclinic box = (-2.5973657e-06 -2.5973657e-06 -2.5973657e-06) to (6.1898532 6.1898532 6.1898532) with tilt (-1.9633465e-14 -3.0154639e-15 -2.9452847e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182339 estimated absolute RMS force accuracy = 1.6263535e-05 estimated relative force accuracy = 1.12944e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0018959897 -11.781276 818153.06 818153.05 818153.07 0.0056078168 0.012236304 -0.030290389 -11.781276 818153.06 818153.05 818153.07 0.0056078168 0.012236304 -0.030290389 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.598012e-06 -2.5973657e-06 -2.5973657e-06) to (6.1913934 6.1898532 6.1898532) with tilt (-1.9633465e-14 -3.0154639e-15 -2.9452847e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.5973657e-06) to (6.1913934 6.1913934 6.1898532) with tilt (-1.9633465e-14 -3.0154639e-15 -2.9452847e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9633465e-14 -3.0154639e-15 -2.9452847e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0154639e-15 -2.9452847e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9452847e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18233644 estimated absolute RMS force accuracy = 1.6262224e-05 estimated relative force accuracy = 1.129349e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 927 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0.0019048936 -11.778938 816554.98 816554.99 816554.97 -0.0052683036 -0.018584531 0.00030842391 -11.778938 816554.98 816554.99 816554.97 -0.0052683036 -0.018584531 0.00030842391 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 816554.98149770509917 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18233644 estimated absolute RMS force accuracy = 1.6262224e-05 estimated relative force accuracy = 1.129349e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 927 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 927 0 -11.778938 816554.98 816554.99 816554.97 -0.0052682192 -0.018584615 0.00030833988 -11.778938 816554.98 816554.99 816554.97 -0.0052682192 -0.018584615 0.00030833988 928 0 -11.778938 816554.98 816554.99 816554.97 -0.00526822 -0.018584616 0.00030833984 -11.778938 816554.98 816554.99 816554.97 -0.00526822 -0.018584616 0.00030833984 Loop time of 0.0257254 on 1 procs for 1 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7789378437561 -11.7789378437561 -11.7789378437561 Force two-norm initial, final = 209.50838 209.50838 Force max component initial, final = 120.95972 120.95972 Final line search alpha, max atom move = 3.1536921e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022282 | 0.022282 | 0.022282 | 0.0 | 86.61 Bond | 5.974e-06 | 5.974e-06 | 5.974e-06 | 0.0 | 0.02 Kspace | 9.3405e-05 | 9.3405e-05 | 9.3405e-05 | 0.0 | 0.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.755e-06 | 3.755e-06 | 3.755e-06 | 0.0 | 0.01 Other | | 0.001901 | | | 7.39 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18233644 estimated absolute RMS force accuracy = 1.6262224e-05 estimated relative force accuracy = 1.129349e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 928 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 928 0.0019048936 -11.778938 816554.92 816554.93 816554.91 -0.0052653782 -0.018584376 0.00031057681 -11.778938 816554.92 816554.93 816554.91 -0.0052653782 -0.018584376 0.00031057681 954 0.0017130656 -11.778939 816555.18 816555.18 816555.23 0.0061758305 -0.028232267 -0.014994324 -11.778939 816555.18 816555.18 816555.23 0.0061758305 -0.028232267 -0.014994324 Loop time of 0.0327727 on 1 procs for 26 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.7789378437561 -11.7789392091367 -11.7789392270379 Force two-norm initial, final = 0.011063392 0.0099728212 Force max component initial, final = 0.0019048936 0.0017130656 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030457 | 0.030457 | 0.030457 | 0.0 | 92.93 Bond | 6.312e-06 | 6.312e-06 | 6.312e-06 | 0.0 | 0.02 Kspace | 0.00012378 | 0.00012378 | 0.00012378 | 0.0 | 0.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020089 | 0.0020089 | 0.0020089 | 0.0 | 6.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001773 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 48 =========================== Changing box ... triclinic box = (-2.5850219e-06 -2.598012e-06 -2.598012e-06) to (6.1604364 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.5850219e-06 -2.5850219e-06 -2.598012e-06) to (6.1604364 6.1604364 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.5850219e-06 -2.5850219e-06 -2.5850219e-06) to (6.1604364 6.1604364 6.1604364) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.5850219e-06 -2.5850219e-06 -2.5850219e-06) to (6.1604364 6.1604364 6.1604364) with tilt (-1.9540159e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.5850219e-06 -2.5850219e-06 -2.5850219e-06) to (6.1604364 6.1604364 6.1604364) with tilt (-1.9540159e-14 -3.0011331e-15 -2.9460175e-15) triclinic box = (-2.5850219e-06 -2.5850219e-06 -2.5850219e-06) to (6.1604364 6.1604364 6.1604364) with tilt (-1.9540159e-14 -3.0011331e-15 -2.9312874e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238798 estimated absolute RMS force accuracy = 1.6288807e-05 estimated relative force accuracy = 1.131195e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0015257932 -11.825827 849319.46 849319.51 849319.46 0.013902454 0.0053291889 0.012790734 -11.825827 849319.46 849319.51 849319.46 0.013902454 0.0053291889 0.012790734 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5856714e-06 -2.5850219e-06 -2.5850219e-06) to (6.1619842 6.1604364 6.1604364) with tilt (-1.9540159e-14 -3.0011331e-15 -2.9312874e-15) triclinic box = (-2.5856714e-06 -2.5856714e-06 -2.5850219e-06) to (6.1619842 6.1619842 6.1604364) with tilt (-1.9540159e-14 -3.0011331e-15 -2.9312874e-15) triclinic box = (-2.5856714e-06 -2.5856714e-06 -2.5856714e-06) to (6.1619842 6.1619842 6.1619842) with tilt (-1.9540159e-14 -3.0011331e-15 -2.9312874e-15) triclinic box = (-2.5856714e-06 -2.5856714e-06 -2.5856714e-06) to (6.1619842 6.1619842 6.1619842) with tilt (-1.9545068e-14 -3.0011331e-15 -2.9312874e-15) triclinic box = (-2.5856714e-06 -2.5856714e-06 -2.5856714e-06) to (6.1619842 6.1619842 6.1619842) with tilt (-1.9545068e-14 -3.0018872e-15 -2.9312874e-15) triclinic box = (-2.5856714e-06 -2.5856714e-06 -2.5856714e-06) to (6.1619842 6.1619842 6.1619842) with tilt (-1.9545068e-14 -3.0018872e-15 -2.9320239e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1823854 estimated absolute RMS force accuracy = 1.6287466e-05 estimated relative force accuracy = 1.1311019e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0015359897 -11.82347 847649.93 847649.99 847649.95 0.01989428 -0.0061867089 0.0059616965 -11.82347 847649.93 847649.99 847649.95 0.01989428 -0.0061867089 0.0059616965 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5863209e-06 -2.5856714e-06 -2.5856714e-06) to (6.1635321 6.1619842 6.1619842) with tilt (-1.9545068e-14 -3.0018872e-15 -2.9320239e-15) triclinic box = (-2.5863209e-06 -2.5863209e-06 -2.5856714e-06) to (6.1635321 6.1635321 6.1619842) with tilt (-1.9545068e-14 -3.0018872e-15 -2.9320239e-15) triclinic box = (-2.5863209e-06 -2.5863209e-06 -2.5863209e-06) to (6.1635321 6.1635321 6.1635321) with tilt (-1.9545068e-14 -3.0018872e-15 -2.9320239e-15) triclinic box = (-2.5863209e-06 -2.5863209e-06 -2.5863209e-06) to (6.1635321 6.1635321 6.1635321) with tilt (-1.9549978e-14 -3.0018872e-15 -2.9320239e-15) triclinic box = (-2.5863209e-06 -2.5863209e-06 -2.5863209e-06) to (6.1635321 6.1635321 6.1635321) with tilt (-1.9549978e-14 -3.0026413e-15 -2.9320239e-15) triclinic box = (-2.5863209e-06 -2.5863209e-06 -2.5863209e-06) to (6.1635321 6.1635321 6.1635321) with tilt (-1.9549978e-14 -3.0026413e-15 -2.9327604e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238282 estimated absolute RMS force accuracy = 1.6286127e-05 estimated relative force accuracy = 1.1310089e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0015461671 -11.821136 845983.47 845983.45 845983.42 -0.0069991529 0.0029884194 0.0072880967 -11.821136 845983.47 845983.45 845983.42 -0.0069991529 0.0029884194 0.0072880967 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5869704e-06 -2.5863209e-06 -2.5863209e-06) to (6.1650799 6.1635321 6.1635321) with tilt (-1.9549978e-14 -3.0026413e-15 -2.9327604e-15) triclinic box = (-2.5869704e-06 -2.5869704e-06 -2.5863209e-06) to (6.1650799 6.1650799 6.1635321) with tilt (-1.9549978e-14 -3.0026413e-15 -2.9327604e-15) triclinic box = (-2.5869704e-06 -2.5869704e-06 -2.5869704e-06) to (6.1650799 6.1650799 6.1650799) with tilt (-1.9549978e-14 -3.0026413e-15 -2.9327604e-15) triclinic box = (-2.5869704e-06 -2.5869704e-06 -2.5869704e-06) to (6.1650799 6.1650799 6.1650799) with tilt (-1.9554888e-14 -3.0026413e-15 -2.9327604e-15) triclinic box = (-2.5869704e-06 -2.5869704e-06 -2.5869704e-06) to (6.1650799 6.1650799 6.1650799) with tilt (-1.9554888e-14 -3.0033953e-15 -2.9327604e-15) triclinic box = (-2.5869704e-06 -2.5869704e-06 -2.5869704e-06) to (6.1650799 6.1650799 6.1650799) with tilt (-1.9554888e-14 -3.0033953e-15 -2.9334969e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18238023 estimated absolute RMS force accuracy = 1.6284788e-05 estimated relative force accuracy = 1.130916e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0015550647 -11.818795 844318.98 844318.92 844318.95 -0.0021045279 -0.0057871592 0.0033335507 -11.818795 844318.98 844318.92 844318.95 -0.0021045279 -0.0057871592 0.0033335507 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5876199e-06 -2.5869704e-06 -2.5869704e-06) to (6.1666278 6.1650799 6.1650799) with tilt (-1.9554888e-14 -3.0033953e-15 -2.9334969e-15) triclinic box = (-2.5876199e-06 -2.5876199e-06 -2.5869704e-06) to (6.1666278 6.1666278 6.1650799) with tilt (-1.9554888e-14 -3.0033953e-15 -2.9334969e-15) triclinic box = (-2.5876199e-06 -2.5876199e-06 -2.5876199e-06) to (6.1666278 6.1666278 6.1666278) with tilt (-1.9554888e-14 -3.0033953e-15 -2.9334969e-15) triclinic box = (-2.5876199e-06 -2.5876199e-06 -2.5876199e-06) to (6.1666278 6.1666278 6.1666278) with tilt (-1.9559797e-14 -3.0033953e-15 -2.9334969e-15) triclinic box = (-2.5876199e-06 -2.5876199e-06 -2.5876199e-06) to (6.1666278 6.1666278 6.1666278) with tilt (-1.9559797e-14 -3.0041494e-15 -2.9334969e-15) triclinic box = (-2.5876199e-06 -2.5876199e-06 -2.5876199e-06) to (6.1666278 6.1666278 6.1666278) with tilt (-1.9559797e-14 -3.0041494e-15 -2.9342334e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18237765 estimated absolute RMS force accuracy = 1.6283451e-05 estimated relative force accuracy = 1.1308231e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0015661512 -11.816438 842659.99 842659.96 842660.02 0.01541109 -0.016713561 -0.0062311158 -11.816438 842659.99 842659.96 842660.02 0.01541109 -0.016713561 -0.0062311158 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5882694e-06 -2.5876199e-06 -2.5876199e-06) to (6.1681756 6.1666278 6.1666278) with tilt (-1.9559797e-14 -3.0041494e-15 -2.9342334e-15) triclinic box = (-2.5882694e-06 -2.5882694e-06 -2.5876199e-06) to (6.1681756 6.1681756 6.1666278) with tilt (-1.9559797e-14 -3.0041494e-15 -2.9342334e-15) triclinic box = (-2.5882694e-06 -2.5882694e-06 -2.5882694e-06) to (6.1681756 6.1681756 6.1681756) with tilt (-1.9559797e-14 -3.0041494e-15 -2.9342334e-15) triclinic box = (-2.5882694e-06 -2.5882694e-06 -2.5882694e-06) to (6.1681756 6.1681756 6.1681756) with tilt (-1.9564707e-14 -3.0041494e-15 -2.9342334e-15) triclinic box = (-2.5882694e-06 -2.5882694e-06 -2.5882694e-06) to (6.1681756 6.1681756 6.1681756) with tilt (-1.9564707e-14 -3.0049034e-15 -2.9342334e-15) triclinic box = (-2.5882694e-06 -2.5882694e-06 -2.5882694e-06) to (6.1681756 6.1681756 6.1681756) with tilt (-1.9564707e-14 -3.0049034e-15 -2.9349699e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18237507 estimated absolute RMS force accuracy = 1.6282115e-05 estimated relative force accuracy = 1.1307303e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0015746141 -11.814098 841002.36 841002.34 841002.33 -0.026569847 -0.0057086809 -0.017545328 -11.814098 841002.36 841002.34 841002.33 -0.026569847 -0.0057086809 -0.017545328 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38116 ave 38116 max 38116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38116 Ave neighs/atom = 1905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5889189e-06 -2.5882694e-06 -2.5882694e-06) to (6.1697235 6.1681756 6.1681756) with tilt (-1.9564707e-14 -3.0049034e-15 -2.9349699e-15) triclinic box = (-2.5889189e-06 -2.5889189e-06 -2.5882694e-06) to (6.1697235 6.1697235 6.1681756) with tilt (-1.9564707e-14 -3.0049034e-15 -2.9349699e-15) triclinic box = (-2.5889189e-06 -2.5889189e-06 -2.5889189e-06) to (6.1697235 6.1697235 6.1697235) with tilt (-1.9564707e-14 -3.0049034e-15 -2.9349699e-15) triclinic box = (-2.5889189e-06 -2.5889189e-06 -2.5889189e-06) to (6.1697235 6.1697235 6.1697235) with tilt (-1.9569616e-14 -3.0049034e-15 -2.9349699e-15) triclinic box = (-2.5889189e-06 -2.5889189e-06 -2.5889189e-06) to (6.1697235 6.1697235 6.1697235) with tilt (-1.9569616e-14 -3.0056575e-15 -2.9349699e-15) triclinic box = (-2.5889189e-06 -2.5889189e-06 -2.5889189e-06) to (6.1697235 6.1697235 6.1697235) with tilt (-1.9569616e-14 -3.0056575e-15 -2.9357064e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18237249 estimated absolute RMS force accuracy = 1.6280781e-05 estimated relative force accuracy = 1.1306376e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.001583892 -11.811764 839349.88 839349.85 839349.88 -0.0096397737 0.017133655 0.0032300299 -11.811764 839349.88 839349.85 839349.88 -0.0096397737 0.017133655 0.0032300299 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38068 ave 38068 max 38068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38068 Ave neighs/atom = 1903.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5895684e-06 -2.5889189e-06 -2.5889189e-06) to (6.1712713 6.1697235 6.1697235) with tilt (-1.9569616e-14 -3.0056575e-15 -2.9357064e-15) triclinic box = (-2.5895684e-06 -2.5895684e-06 -2.5889189e-06) to (6.1712713 6.1712713 6.1697235) with tilt (-1.9569616e-14 -3.0056575e-15 -2.9357064e-15) triclinic box = (-2.5895684e-06 -2.5895684e-06 -2.5895684e-06) to (6.1712713 6.1712713 6.1712713) with tilt (-1.9569616e-14 -3.0056575e-15 -2.9357064e-15) triclinic box = (-2.5895684e-06 -2.5895684e-06 -2.5895684e-06) to (6.1712713 6.1712713 6.1712713) with tilt (-1.9574526e-14 -3.0056575e-15 -2.9357064e-15) triclinic box = (-2.5895684e-06 -2.5895684e-06 -2.5895684e-06) to (6.1712713 6.1712713 6.1712713) with tilt (-1.9574526e-14 -3.0064115e-15 -2.9357064e-15) triclinic box = (-2.5895684e-06 -2.5895684e-06 -2.5895684e-06) to (6.1712713 6.1712713 6.1712713) with tilt (-1.9574526e-14 -3.0064115e-15 -2.936443e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18236992 estimated absolute RMS force accuracy = 1.6279447e-05 estimated relative force accuracy = 1.130545e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0015941493 -11.809407 837700.89 837700.86 837700.89 0.00059449608 0.014988046 0.018995685 -11.809407 837700.89 837700.86 837700.89 0.00059449608 0.014988046 0.018995685 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38068 ave 38068 max 38068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38068 Ave neighs/atom = 1903.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5902179e-06 -2.5895684e-06 -2.5895684e-06) to (6.1728192 6.1712713 6.1712713) with tilt (-1.9574526e-14 -3.0064115e-15 -2.936443e-15) triclinic box = (-2.5902179e-06 -2.5902179e-06 -2.5895684e-06) to (6.1728192 6.1728192 6.1712713) with tilt (-1.9574526e-14 -3.0064115e-15 -2.936443e-15) triclinic box = (-2.5902179e-06 -2.5902179e-06 -2.5902179e-06) to (6.1728192 6.1728192 6.1728192) with tilt (-1.9574526e-14 -3.0064115e-15 -2.936443e-15) triclinic box = (-2.5902179e-06 -2.5902179e-06 -2.5902179e-06) to (6.1728192 6.1728192 6.1728192) with tilt (-1.9579436e-14 -3.0064115e-15 -2.936443e-15) triclinic box = (-2.5902179e-06 -2.5902179e-06 -2.5902179e-06) to (6.1728192 6.1728192 6.1728192) with tilt (-1.9579436e-14 -3.0071656e-15 -2.936443e-15) triclinic box = (-2.5902179e-06 -2.5902179e-06 -2.5902179e-06) to (6.1728192 6.1728192 6.1728192) with tilt (-1.9579436e-14 -3.0071656e-15 -2.9371795e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18236734 estimated absolute RMS force accuracy = 1.6278115e-05 estimated relative force accuracy = 1.1304525e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016032643 -11.807062 836050.1 836050.12 836050.09 0.0017534278 -0.017968042 -0.014517022 -11.807062 836050.1 836050.12 836050.09 0.0017534278 -0.017968042 -0.014517022 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5908674e-06 -2.5902179e-06 -2.5902179e-06) to (6.174367 6.1728192 6.1728192) with tilt (-1.9579436e-14 -3.0071656e-15 -2.9371795e-15) triclinic box = (-2.5908674e-06 -2.5908674e-06 -2.5902179e-06) to (6.174367 6.174367 6.1728192) with tilt (-1.9579436e-14 -3.0071656e-15 -2.9371795e-15) triclinic box = (-2.5908674e-06 -2.5908674e-06 -2.5908674e-06) to (6.174367 6.174367 6.174367) with tilt (-1.9579436e-14 -3.0071656e-15 -2.9371795e-15) triclinic box = (-2.5908674e-06 -2.5908674e-06 -2.5908674e-06) to (6.174367 6.174367 6.174367) with tilt (-1.9584345e-14 -3.0071656e-15 -2.9371795e-15) triclinic box = (-2.5908674e-06 -2.5908674e-06 -2.5908674e-06) to (6.174367 6.174367 6.174367) with tilt (-1.9584345e-14 -3.0079196e-15 -2.9371795e-15) triclinic box = (-2.5908674e-06 -2.5908674e-06 -2.5908674e-06) to (6.174367 6.174367 6.174367) with tilt (-1.9584345e-14 -3.0079196e-15 -2.937916e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18236476 estimated absolute RMS force accuracy = 1.6276784e-05 estimated relative force accuracy = 1.1303601e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016118269 -11.804737 834405.31 834405.28 834405.29 -0.0090148855 0.0040442647 0.027215076 -11.804737 834405.31 834405.28 834405.29 -0.0090148855 0.0040442647 0.027215076 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5915169e-06 -2.5908674e-06 -2.5908674e-06) to (6.1759149 6.174367 6.174367) with tilt (-1.9584345e-14 -3.0079196e-15 -2.937916e-15) triclinic box = (-2.5915169e-06 -2.5915169e-06 -2.5908674e-06) to (6.1759149 6.1759149 6.174367) with tilt (-1.9584345e-14 -3.0079196e-15 -2.937916e-15) triclinic box = (-2.5915169e-06 -2.5915169e-06 -2.5915169e-06) to (6.1759149 6.1759149 6.1759149) with tilt (-1.9584345e-14 -3.0079196e-15 -2.937916e-15) triclinic box = (-2.5915169e-06 -2.5915169e-06 -2.5915169e-06) to (6.1759149 6.1759149 6.1759149) with tilt (-1.9589255e-14 -3.0079196e-15 -2.937916e-15) triclinic box = (-2.5915169e-06 -2.5915169e-06 -2.5915169e-06) to (6.1759149 6.1759149 6.1759149) with tilt (-1.9589255e-14 -3.0086737e-15 -2.937916e-15) triclinic box = (-2.5915169e-06 -2.5915169e-06 -2.5915169e-06) to (6.1759149 6.1759149 6.1759149) with tilt (-1.9589255e-14 -3.0086737e-15 -2.9386525e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18236218 estimated absolute RMS force accuracy = 1.6275454e-05 estimated relative force accuracy = 1.1302678e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016225112 -11.802377 832766.43 832766.41 832766.42 -0.001356351 0.022249834 0.0060656584 -11.802377 832766.43 832766.41 832766.42 -0.001356351 0.022249834 0.0060656584 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5921664e-06 -2.5915169e-06 -2.5915169e-06) to (6.1774627 6.1759149 6.1759149) with tilt (-1.9589255e-14 -3.0086737e-15 -2.9386525e-15) triclinic box = (-2.5921664e-06 -2.5921664e-06 -2.5915169e-06) to (6.1774627 6.1774627 6.1759149) with tilt (-1.9589255e-14 -3.0086737e-15 -2.9386525e-15) triclinic box = (-2.5921664e-06 -2.5921664e-06 -2.5921664e-06) to (6.1774627 6.1774627 6.1774627) with tilt (-1.9589255e-14 -3.0086737e-15 -2.9386525e-15) triclinic box = (-2.5921664e-06 -2.5921664e-06 -2.5921664e-06) to (6.1774627 6.1774627 6.1774627) with tilt (-1.9594164e-14 -3.0086737e-15 -2.9386525e-15) triclinic box = (-2.5921664e-06 -2.5921664e-06 -2.5921664e-06) to (6.1774627 6.1774627 6.1774627) with tilt (-1.9594164e-14 -3.0094277e-15 -2.9386525e-15) triclinic box = (-2.5921664e-06 -2.5921664e-06 -2.5921664e-06) to (6.1774627 6.1774627 6.1774627) with tilt (-1.9594164e-14 -3.0094277e-15 -2.939389e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18235961 estimated absolute RMS force accuracy = 1.6274126e-05 estimated relative force accuracy = 1.1301755e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.001631463 -11.800032 831130.22 831130.2 831130.19 0.007133372 0.015520618 -0.00023940833 -11.800032 831130.22 831130.2 831130.19 0.007133372 0.015520618 -0.00023940833 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5928159e-06 -2.5921664e-06 -2.5921664e-06) to (6.1790106 6.1774627 6.1774627) with tilt (-1.9594164e-14 -3.0094277e-15 -2.939389e-15) triclinic box = (-2.5928159e-06 -2.5928159e-06 -2.5921664e-06) to (6.1790106 6.1790106 6.1774627) with tilt (-1.9594164e-14 -3.0094277e-15 -2.939389e-15) triclinic box = (-2.5928159e-06 -2.5928159e-06 -2.5928159e-06) to (6.1790106 6.1790106 6.1790106) with tilt (-1.9594164e-14 -3.0094277e-15 -2.939389e-15) triclinic box = (-2.5928159e-06 -2.5928159e-06 -2.5928159e-06) to (6.1790106 6.1790106 6.1790106) with tilt (-1.9599074e-14 -3.0094277e-15 -2.939389e-15) triclinic box = (-2.5928159e-06 -2.5928159e-06 -2.5928159e-06) to (6.1790106 6.1790106 6.1790106) with tilt (-1.9599074e-14 -3.0101818e-15 -2.939389e-15) triclinic box = (-2.5928159e-06 -2.5928159e-06 -2.5928159e-06) to (6.1790106 6.1790106 6.1790106) with tilt (-1.9599074e-14 -3.0101818e-15 -2.9401255e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18235703 estimated absolute RMS force accuracy = 1.6272799e-05 estimated relative force accuracy = 1.1300833e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016407669 -11.7977 829496.35 829496.35 829496.35 0.016319813 0.0042833831 -0.015718963 -11.7977 829496.35 829496.35 829496.35 0.016319813 0.0042833831 -0.015718963 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5934654e-06 -2.5928159e-06 -2.5928159e-06) to (6.1805584 6.1790106 6.1790106) with tilt (-1.9599074e-14 -3.0101818e-15 -2.9401255e-15) triclinic box = (-2.5934654e-06 -2.5934654e-06 -2.5928159e-06) to (6.1805584 6.1805584 6.1790106) with tilt (-1.9599074e-14 -3.0101818e-15 -2.9401255e-15) triclinic box = (-2.5934654e-06 -2.5934654e-06 -2.5934654e-06) to (6.1805584 6.1805584 6.1805584) with tilt (-1.9599074e-14 -3.0101818e-15 -2.9401255e-15) triclinic box = (-2.5934654e-06 -2.5934654e-06 -2.5934654e-06) to (6.1805584 6.1805584 6.1805584) with tilt (-1.9603983e-14 -3.0101818e-15 -2.9401255e-15) triclinic box = (-2.5934654e-06 -2.5934654e-06 -2.5934654e-06) to (6.1805584 6.1805584 6.1805584) with tilt (-1.9603983e-14 -3.0109358e-15 -2.9401255e-15) triclinic box = (-2.5934654e-06 -2.5934654e-06 -2.5934654e-06) to (6.1805584 6.1805584 6.1805584) with tilt (-1.9603983e-14 -3.0109358e-15 -2.940862e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18235445 estimated absolute RMS force accuracy = 1.6271473e-05 estimated relative force accuracy = 1.1299912e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016506278 -11.795349 827866.98 827867 827867.01 -0.0053762676 0.015892037 0.020837759 -11.795349 827866.98 827867 827867.01 -0.0053762676 0.015892037 0.020837759 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37780 ave 37780 max 37780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37780 Ave neighs/atom = 1889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.594115e-06 -2.5934654e-06 -2.5934654e-06) to (6.1821063 6.1805584 6.1805584) with tilt (-1.9603983e-14 -3.0109358e-15 -2.940862e-15) triclinic box = (-2.594115e-06 -2.5941149e-06 -2.5934654e-06) to (6.1821063 6.1821063 6.1805584) with tilt (-1.9603983e-14 -3.0109358e-15 -2.940862e-15) triclinic box = (-2.594115e-06 -2.5941149e-06 -2.5941149e-06) to (6.1821063 6.1821063 6.1821063) with tilt (-1.9603983e-14 -3.0109358e-15 -2.940862e-15) triclinic box = (-2.594115e-06 -2.5941149e-06 -2.5941149e-06) to (6.1821063 6.1821063 6.1821063) with tilt (-1.9608893e-14 -3.0109358e-15 -2.940862e-15) triclinic box = (-2.594115e-06 -2.5941149e-06 -2.5941149e-06) to (6.1821063 6.1821063 6.1821063) with tilt (-1.9608893e-14 -3.0116899e-15 -2.940862e-15) triclinic box = (-2.594115e-06 -2.5941149e-06 -2.5941149e-06) to (6.1821063 6.1821063 6.1821063) with tilt (-1.9608893e-14 -3.0116899e-15 -2.9415985e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18235188 estimated absolute RMS force accuracy = 1.6270148e-05 estimated relative force accuracy = 1.1298992e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016598426 -11.793004 826240.72 826240.7 826240.7 0.0021040322 -0.01044534 0.0065156496 -11.793004 826240.72 826240.7 826240.7 0.0021040322 -0.01044534 0.0065156496 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37588 ave 37588 max 37588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37588 Ave neighs/atom = 1879.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5947645e-06 -2.5941149e-06 -2.5941149e-06) to (6.1836541 6.1821063 6.1821063) with tilt (-1.9608893e-14 -3.0116899e-15 -2.9415985e-15) triclinic box = (-2.5947645e-06 -2.5947644e-06 -2.5941149e-06) to (6.1836541 6.1836541 6.1821063) with tilt (-1.9608893e-14 -3.0116899e-15 -2.9415985e-15) triclinic box = (-2.5947645e-06 -2.5947644e-06 -2.5947644e-06) to (6.1836541 6.1836541 6.1836541) with tilt (-1.9608893e-14 -3.0116899e-15 -2.9415985e-15) triclinic box = (-2.5947645e-06 -2.5947644e-06 -2.5947644e-06) to (6.1836541 6.1836541 6.1836541) with tilt (-1.9613803e-14 -3.0116899e-15 -2.9415985e-15) triclinic box = (-2.5947645e-06 -2.5947644e-06 -2.5947644e-06) to (6.1836541 6.1836541 6.1836541) with tilt (-1.9613803e-14 -3.0124439e-15 -2.9415985e-15) triclinic box = (-2.5947645e-06 -2.5947644e-06 -2.5947644e-06) to (6.1836541 6.1836541 6.1836541) with tilt (-1.9613803e-14 -3.0124439e-15 -2.942335e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18234931 estimated absolute RMS force accuracy = 1.6268824e-05 estimated relative force accuracy = 1.1298073e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016686826 -11.790663 824617.88 824617.87 824617.89 0.0037910947 0.0028603623 -0.0026259552 -11.790663 824617.88 824617.87 824617.89 0.0037910947 0.0028603623 -0.0026259552 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37588 ave 37588 max 37588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37588 Ave neighs/atom = 1879.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.595414e-06 -2.5947644e-06 -2.5947644e-06) to (6.185202 6.1836541 6.1836541) with tilt (-1.9613803e-14 -3.0124439e-15 -2.942335e-15) triclinic box = (-2.595414e-06 -2.5954139e-06 -2.5947644e-06) to (6.185202 6.185202 6.1836541) with tilt (-1.9613803e-14 -3.0124439e-15 -2.942335e-15) triclinic box = (-2.595414e-06 -2.5954139e-06 -2.5954139e-06) to (6.185202 6.185202 6.185202) with tilt (-1.9613803e-14 -3.0124439e-15 -2.942335e-15) triclinic box = (-2.595414e-06 -2.5954139e-06 -2.5954139e-06) to (6.185202 6.185202 6.185202) with tilt (-1.9618712e-14 -3.0124439e-15 -2.942335e-15) triclinic box = (-2.595414e-06 -2.5954139e-06 -2.5954139e-06) to (6.185202 6.185202 6.185202) with tilt (-1.9618712e-14 -3.013198e-15 -2.942335e-15) triclinic box = (-2.595414e-06 -2.5954139e-06 -2.5954139e-06) to (6.185202 6.185202 6.185202) with tilt (-1.9618712e-14 -3.013198e-15 -2.9430715e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18234673 estimated absolute RMS force accuracy = 1.6267502e-05 estimated relative force accuracy = 1.1297155e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016770596 -11.788322 823000.13 823000.12 823000.14 -0.0011019236 0.005809385 -0.032667947 -11.788322 823000.13 823000.12 823000.14 -0.0011019236 0.005809385 -0.032667947 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37492 ave 37492 max 37492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37492 Ave neighs/atom = 1874.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5960635e-06 -2.5954139e-06 -2.5954139e-06) to (6.1867498 6.185202 6.185202) with tilt (-1.9618712e-14 -3.013198e-15 -2.9430715e-15) triclinic box = (-2.5960635e-06 -2.5960635e-06 -2.5954139e-06) to (6.1867498 6.1867498 6.185202) with tilt (-1.9618712e-14 -3.013198e-15 -2.9430715e-15) triclinic box = (-2.5960635e-06 -2.5960635e-06 -2.5960634e-06) to (6.1867498 6.1867498 6.1867498) with tilt (-1.9618712e-14 -3.013198e-15 -2.9430715e-15) triclinic box = (-2.5960635e-06 -2.5960635e-06 -2.5960634e-06) to (6.1867498 6.1867498 6.1867498) with tilt (-1.9623622e-14 -3.013198e-15 -2.9430715e-15) triclinic box = (-2.5960635e-06 -2.5960635e-06 -2.5960634e-06) to (6.1867498 6.1867498 6.1867498) with tilt (-1.9623622e-14 -3.0139521e-15 -2.9430715e-15) triclinic box = (-2.5960635e-06 -2.5960635e-06 -2.5960634e-06) to (6.1867498 6.1867498 6.1867498) with tilt (-1.9623622e-14 -3.0139521e-15 -2.943808e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18234416 estimated absolute RMS force accuracy = 1.6266181e-05 estimated relative force accuracy = 1.1296237e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016863409 -11.785969 821384.65 821384.63 821384.61 0.014543256 -0.0065899672 0.0023799514 -11.785969 821384.65 821384.63 821384.61 0.014543256 -0.0065899672 0.0023799514 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37492 ave 37492 max 37492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37492 Ave neighs/atom = 1874.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.596713e-06 -2.5960635e-06 -2.5960634e-06) to (6.1882977 6.1867498 6.1867498) with tilt (-1.9623622e-14 -3.0139521e-15 -2.943808e-15) triclinic box = (-2.596713e-06 -2.596713e-06 -2.5960634e-06) to (6.1882977 6.1882977 6.1867498) with tilt (-1.9623622e-14 -3.0139521e-15 -2.943808e-15) triclinic box = (-2.596713e-06 -2.596713e-06 -2.596713e-06) to (6.1882977 6.1882977 6.1882977) with tilt (-1.9623622e-14 -3.0139521e-15 -2.943808e-15) triclinic box = (-2.596713e-06 -2.596713e-06 -2.596713e-06) to (6.1882977 6.1882977 6.1882977) with tilt (-1.9628531e-14 -3.0139521e-15 -2.943808e-15) triclinic box = (-2.596713e-06 -2.596713e-06 -2.596713e-06) to (6.1882977 6.1882977 6.1882977) with tilt (-1.9628531e-14 -3.0147061e-15 -2.943808e-15) triclinic box = (-2.596713e-06 -2.596713e-06 -2.596713e-06) to (6.1882977 6.1882977 6.1882977) with tilt (-1.9628531e-14 -3.0147061e-15 -2.9445445e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18234159 estimated absolute RMS force accuracy = 1.6264861e-05 estimated relative force accuracy = 1.1295321e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0016958433 -11.783624 819771.94 819771.98 819771.96 -0.011445474 0.0051797968 0.01428993 -11.783624 819771.94 819771.98 819771.96 -0.011445474 0.0051797968 0.01428993 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5973625e-06 -2.596713e-06 -2.596713e-06) to (6.1898455 6.1882977 6.1882977) with tilt (-1.9628531e-14 -3.0147061e-15 -2.9445445e-15) triclinic box = (-2.5973625e-06 -2.5973625e-06 -2.596713e-06) to (6.1898455 6.1898455 6.1882977) with tilt (-1.9628531e-14 -3.0147061e-15 -2.9445445e-15) triclinic box = (-2.5973625e-06 -2.5973625e-06 -2.5973625e-06) to (6.1898455 6.1898455 6.1898455) with tilt (-1.9628531e-14 -3.0147061e-15 -2.9445445e-15) triclinic box = (-2.5973625e-06 -2.5973625e-06 -2.5973625e-06) to (6.1898455 6.1898455 6.1898455) with tilt (-1.9633441e-14 -3.0147061e-15 -2.9445445e-15) triclinic box = (-2.5973625e-06 -2.5973625e-06 -2.5973625e-06) to (6.1898455 6.1898455 6.1898455) with tilt (-1.9633441e-14 -3.0154602e-15 -2.9445445e-15) triclinic box = (-2.5973625e-06 -2.5973625e-06 -2.5973625e-06) to (6.1898455 6.1898455 6.1898455) with tilt (-1.9633441e-14 -3.0154602e-15 -2.945281e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18233901 estimated absolute RMS force accuracy = 1.6263542e-05 estimated relative force accuracy = 1.1294405e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017039118 -11.781288 818161.38 818161.35 818161.41 -0.0019114672 -0.0047968014 0.0012876685 -11.781288 818161.38 818161.35 818161.41 -0.0019114672 -0.0047968014 0.0012876685 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.598012e-06 -2.5973625e-06 -2.5973625e-06) to (6.1913934 6.1898455 6.1898455) with tilt (-1.9633441e-14 -3.0154602e-15 -2.945281e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.5973625e-06) to (6.1913934 6.1913934 6.1898455) with tilt (-1.9633441e-14 -3.0154602e-15 -2.945281e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9633441e-14 -3.0154602e-15 -2.945281e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0154602e-15 -2.945281e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.945281e-15) triclinic box = (-2.598012e-06 -2.598012e-06 -2.598012e-06) to (6.1913934 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18233644 estimated absolute RMS force accuracy = 1.6262224e-05 estimated relative force accuracy = 1.129349e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017131631 -11.778939 816555.18 816555.18 816555.23 0.0061760892 -0.028232178 -0.01499441 -11.778939 816555.18 816555.18 816555.23 0.0061760892 -0.028232178 -0.01499441 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5986615e-06 -2.598012e-06 -2.598012e-06) to (6.1929412 6.1913934 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.5986615e-06 -2.5986615e-06 -2.598012e-06) to (6.1929412 6.1929412 6.1913934) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.5986615e-06 -2.5986615e-06 -2.5986615e-06) to (6.1929412 6.1929412 6.1929412) with tilt (-1.9638351e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.5986615e-06 -2.5986615e-06 -2.5986615e-06) to (6.1929412 6.1929412 6.1929412) with tilt (-1.964326e-14 -3.0162142e-15 -2.9460175e-15) triclinic box = (-2.5986615e-06 -2.5986615e-06 -2.5986615e-06) to (6.1929412 6.1929412 6.1929412) with tilt (-1.964326e-14 -3.0169683e-15 -2.9460175e-15) triclinic box = (-2.5986615e-06 -2.5986615e-06 -2.5986615e-06) to (6.1929412 6.1929412 6.1929412) with tilt (-1.964326e-14 -3.0169683e-15 -2.946754e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18233387 estimated absolute RMS force accuracy = 1.6260908e-05 estimated relative force accuracy = 1.1292576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017229228 -11.776602 814952.12 814952.11 814952.09 -0.011746921 -0.011701415 0.0046351918 -11.776602 814952.12 814952.11 814952.09 -0.011746921 -0.011701415 0.0046351918 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.599311e-06 -2.5986615e-06 -2.5986615e-06) to (6.1944891 6.1929412 6.1929412) with tilt (-1.964326e-14 -3.0169683e-15 -2.946754e-15) triclinic box = (-2.599311e-06 -2.599311e-06 -2.5986615e-06) to (6.1944891 6.1944891 6.1929412) with tilt (-1.964326e-14 -3.0169683e-15 -2.946754e-15) triclinic box = (-2.599311e-06 -2.599311e-06 -2.599311e-06) to (6.1944891 6.1944891 6.1944891) with tilt (-1.964326e-14 -3.0169683e-15 -2.946754e-15) triclinic box = (-2.599311e-06 -2.599311e-06 -2.599311e-06) to (6.1944891 6.1944891 6.1944891) with tilt (-1.964817e-14 -3.0169683e-15 -2.946754e-15) triclinic box = (-2.599311e-06 -2.599311e-06 -2.599311e-06) to (6.1944891 6.1944891 6.1944891) with tilt (-1.964817e-14 -3.0177223e-15 -2.946754e-15) triclinic box = (-2.599311e-06 -2.599311e-06 -2.599311e-06) to (6.1944891 6.1944891 6.1944891) with tilt (-1.964817e-14 -3.0177223e-15 -2.9474905e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1823313 estimated absolute RMS force accuracy = 1.6259593e-05 estimated relative force accuracy = 1.1291662e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017320634 -11.774254 813353.23 813353.22 813353.24 -0.010914385 0.0070014008 0.00070085119 -11.774254 813353.23 813353.22 813353.24 -0.010914385 0.0070014008 0.00070085119 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 1862.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.5999605e-06 -2.599311e-06 -2.599311e-06) to (6.1960369 6.1944891 6.1944891) with tilt (-1.964817e-14 -3.0177223e-15 -2.9474905e-15) triclinic box = (-2.5999605e-06 -2.5999605e-06 -2.599311e-06) to (6.1960369 6.1960369 6.1944891) with tilt (-1.964817e-14 -3.0177223e-15 -2.9474905e-15) triclinic box = (-2.5999605e-06 -2.5999605e-06 -2.5999605e-06) to (6.1960369 6.1960369 6.1960369) with tilt (-1.964817e-14 -3.0177223e-15 -2.9474905e-15) triclinic box = (-2.5999605e-06 -2.5999605e-06 -2.5999605e-06) to (6.1960369 6.1960369 6.1960369) with tilt (-1.9653079e-14 -3.0177223e-15 -2.9474905e-15) triclinic box = (-2.5999605e-06 -2.5999605e-06 -2.5999605e-06) to (6.1960369 6.1960369 6.1960369) with tilt (-1.9653079e-14 -3.0184764e-15 -2.9474905e-15) triclinic box = (-2.5999605e-06 -2.5999605e-06 -2.5999605e-06) to (6.1960369 6.1960369 6.1960369) with tilt (-1.9653079e-14 -3.0184764e-15 -2.948227e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18232873 estimated absolute RMS force accuracy = 1.6258279e-05 estimated relative force accuracy = 1.129075e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017405857 -11.771912 811756.85 811756.83 811756.85 -0.0084414129 -0.01466118 0.0048847614 -11.771912 811756.85 811756.83 811756.85 -0.0084414129 -0.01466118 0.0048847614 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 1862.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.60061e-06 -2.5999605e-06 -2.5999605e-06) to (6.1975848 6.1960369 6.1960369) with tilt (-1.9653079e-14 -3.0184764e-15 -2.948227e-15) triclinic box = (-2.60061e-06 -2.60061e-06 -2.5999605e-06) to (6.1975848 6.1975848 6.1960369) with tilt (-1.9653079e-14 -3.0184764e-15 -2.948227e-15) triclinic box = (-2.60061e-06 -2.60061e-06 -2.60061e-06) to (6.1975848 6.1975848 6.1975848) with tilt (-1.9653079e-14 -3.0184764e-15 -2.948227e-15) triclinic box = (-2.60061e-06 -2.60061e-06 -2.60061e-06) to (6.1975848 6.1975848 6.1975848) with tilt (-1.9657989e-14 -3.0184764e-15 -2.948227e-15) triclinic box = (-2.60061e-06 -2.60061e-06 -2.60061e-06) to (6.1975848 6.1975848 6.1975848) with tilt (-1.9657989e-14 -3.0192304e-15 -2.948227e-15) triclinic box = (-2.60061e-06 -2.60061e-06 -2.60061e-06) to (6.1975848 6.1975848 6.1975848) with tilt (-1.9657989e-14 -3.0192304e-15 -2.9489635e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18232617 estimated absolute RMS force accuracy = 1.6256966e-05 estimated relative force accuracy = 1.1289838e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.001751321 -11.769567 810164.42 810164.46 810164.4 -0.0063634498 0.011579834 0.0063965238 -11.769567 810164.42 810164.46 810164.4 -0.0063634498 0.011579834 0.0063965238 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 1862.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6012595e-06 -2.60061e-06 -2.60061e-06) to (6.1991326 6.1975848 6.1975848) with tilt (-1.9657989e-14 -3.0192304e-15 -2.9489635e-15) triclinic box = (-2.6012595e-06 -2.6012595e-06 -2.60061e-06) to (6.1991326 6.1991326 6.1975848) with tilt (-1.9657989e-14 -3.0192304e-15 -2.9489635e-15) triclinic box = (-2.6012595e-06 -2.6012595e-06 -2.6012595e-06) to (6.1991326 6.1991326 6.1991326) with tilt (-1.9657989e-14 -3.0192304e-15 -2.9489635e-15) triclinic box = (-2.6012595e-06 -2.6012595e-06 -2.6012595e-06) to (6.1991326 6.1991326 6.1991326) with tilt (-1.9662898e-14 -3.0192304e-15 -2.9489635e-15) triclinic box = (-2.6012595e-06 -2.6012595e-06 -2.6012595e-06) to (6.1991326 6.1991326 6.1991326) with tilt (-1.9662898e-14 -3.0199845e-15 -2.9489635e-15) triclinic box = (-2.6012595e-06 -2.6012595e-06 -2.6012595e-06) to (6.1991326 6.1991326 6.1991326) with tilt (-1.9662898e-14 -3.0199845e-15 -2.9497e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1823236 estimated absolute RMS force accuracy = 1.6255655e-05 estimated relative force accuracy = 1.1288927e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.001760471 -11.767221 808575.17 808575.17 808575.14 0.00036422388 0.0006104569 -0.0022287812 -11.767221 808575.17 808575.17 808575.14 0.00036422388 0.0006104569 -0.0022287812 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 1862.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.601909e-06 -2.6012595e-06 -2.6012595e-06) to (6.2006804 6.1991326 6.1991326) with tilt (-1.9662898e-14 -3.0199845e-15 -2.9497e-15) triclinic box = (-2.601909e-06 -2.601909e-06 -2.6012595e-06) to (6.2006804 6.2006804 6.1991326) with tilt (-1.9662898e-14 -3.0199845e-15 -2.9497e-15) triclinic box = (-2.601909e-06 -2.601909e-06 -2.601909e-06) to (6.2006804 6.2006804 6.2006804) with tilt (-1.9662898e-14 -3.0199845e-15 -2.9497e-15) triclinic box = (-2.601909e-06 -2.601909e-06 -2.601909e-06) to (6.2006804 6.2006804 6.2006804) with tilt (-1.9667808e-14 -3.0199845e-15 -2.9497e-15) triclinic box = (-2.601909e-06 -2.601909e-06 -2.601909e-06) to (6.2006804 6.2006804 6.2006804) with tilt (-1.9667808e-14 -3.0207385e-15 -2.9497e-15) triclinic box = (-2.601909e-06 -2.601909e-06 -2.601909e-06) to (6.2006804 6.2006804 6.2006804) with tilt (-1.9667808e-14 -3.0207385e-15 -2.9504365e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18232103 estimated absolute RMS force accuracy = 1.6254345e-05 estimated relative force accuracy = 1.1288018e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017696916 -11.764881 806988.7 806988.68 806988.72 0.0054563535 0.0047594189 -0.0064033404 -11.764881 806988.7 806988.68 806988.72 0.0054563535 0.0047594189 -0.0064033404 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37060 ave 37060 max 37060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37060 Ave neighs/atom = 1853 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6025585e-06 -2.601909e-06 -2.601909e-06) to (6.2022283 6.2006804 6.2006804) with tilt (-1.9667808e-14 -3.0207385e-15 -2.9504365e-15) triclinic box = (-2.6025585e-06 -2.6025585e-06 -2.601909e-06) to (6.2022283 6.2022283 6.2006804) with tilt (-1.9667808e-14 -3.0207385e-15 -2.9504365e-15) triclinic box = (-2.6025585e-06 -2.6025585e-06 -2.6025585e-06) to (6.2022283 6.2022283 6.2022283) with tilt (-1.9667808e-14 -3.0207385e-15 -2.9504365e-15) triclinic box = (-2.6025585e-06 -2.6025585e-06 -2.6025585e-06) to (6.2022283 6.2022283 6.2022283) with tilt (-1.9672718e-14 -3.0207385e-15 -2.9504365e-15) triclinic box = (-2.6025585e-06 -2.6025585e-06 -2.6025585e-06) to (6.2022283 6.2022283 6.2022283) with tilt (-1.9672718e-14 -3.0214926e-15 -2.9504365e-15) triclinic box = (-2.6025585e-06 -2.6025585e-06 -2.6025585e-06) to (6.2022283 6.2022283 6.2022283) with tilt (-1.9672718e-14 -3.0214926e-15 -2.951173e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18231846 estimated absolute RMS force accuracy = 1.6253035e-05 estimated relative force accuracy = 1.1287108e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017792947 -11.762537 805406.21 805406.24 805406.2 -0.0035838342 0.0070017551 0.0049161316 -11.762537 805406.21 805406.24 805406.2 -0.0035838342 0.0070017551 0.0049161316 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37060 ave 37060 max 37060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37060 Ave neighs/atom = 1853 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.603208e-06 -2.6025585e-06 -2.6025585e-06) to (6.2037761 6.2022283 6.2022283) with tilt (-1.9672718e-14 -3.0214926e-15 -2.951173e-15) triclinic box = (-2.603208e-06 -2.603208e-06 -2.6025585e-06) to (6.2037761 6.2037761 6.2022283) with tilt (-1.9672718e-14 -3.0214926e-15 -2.951173e-15) triclinic box = (-2.603208e-06 -2.603208e-06 -2.603208e-06) to (6.2037761 6.2037761 6.2037761) with tilt (-1.9672718e-14 -3.0214926e-15 -2.951173e-15) triclinic box = (-2.603208e-06 -2.603208e-06 -2.603208e-06) to (6.2037761 6.2037761 6.2037761) with tilt (-1.9677627e-14 -3.0214926e-15 -2.951173e-15) triclinic box = (-2.603208e-06 -2.603208e-06 -2.603208e-06) to (6.2037761 6.2037761 6.2037761) with tilt (-1.9677627e-14 -3.0222466e-15 -2.951173e-15) triclinic box = (-2.603208e-06 -2.603208e-06 -2.603208e-06) to (6.2037761 6.2037761 6.2037761) with tilt (-1.9677627e-14 -3.0222466e-15 -2.9519095e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1823159 estimated absolute RMS force accuracy = 1.6251728e-05 estimated relative force accuracy = 1.12862e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017887288 -11.760193 803826.5 803826.51 803826.47 0.0071316491 0.022422345 -0.0057331667 -11.760193 803826.5 803826.51 803826.47 0.0071316491 0.022422345 -0.0057331667 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37060 ave 37060 max 37060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37060 Ave neighs/atom = 1853 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6038575e-06 -2.603208e-06 -2.603208e-06) to (6.205324 6.2037761 6.2037761) with tilt (-1.9677627e-14 -3.0222466e-15 -2.9519095e-15) triclinic box = (-2.6038575e-06 -2.6038575e-06 -2.603208e-06) to (6.205324 6.205324 6.2037761) with tilt (-1.9677627e-14 -3.0222466e-15 -2.9519095e-15) triclinic box = (-2.6038575e-06 -2.6038575e-06 -2.6038575e-06) to (6.205324 6.205324 6.205324) with tilt (-1.9677627e-14 -3.0222466e-15 -2.9519095e-15) triclinic box = (-2.6038575e-06 -2.6038575e-06 -2.6038575e-06) to (6.205324 6.205324 6.205324) with tilt (-1.9682537e-14 -3.0222466e-15 -2.9519095e-15) triclinic box = (-2.6038575e-06 -2.6038575e-06 -2.6038575e-06) to (6.205324 6.205324 6.205324) with tilt (-1.9682537e-14 -3.0230007e-15 -2.9519095e-15) triclinic box = (-2.6038575e-06 -2.6038575e-06 -2.6038575e-06) to (6.205324 6.205324 6.205324) with tilt (-1.9682537e-14 -3.0230007e-15 -2.952646e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18231333 estimated absolute RMS force accuracy = 1.6250421e-05 estimated relative force accuracy = 1.1285293e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0017975996 -11.757853 802249.02 802249.01 802249.03 0.02026405 0.0086302393 0.011796236 -11.757853 802249.02 802249.01 802249.03 0.02026405 0.0086302393 0.011796236 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37060 ave 37060 max 37060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37060 Ave neighs/atom = 1853 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.604507e-06 -2.6038575e-06 -2.6038575e-06) to (6.2068718 6.205324 6.205324) with tilt (-1.9682537e-14 -3.0230007e-15 -2.952646e-15) triclinic box = (-2.604507e-06 -2.604507e-06 -2.6038575e-06) to (6.2068718 6.2068718 6.205324) with tilt (-1.9682537e-14 -3.0230007e-15 -2.952646e-15) triclinic box = (-2.604507e-06 -2.604507e-06 -2.604507e-06) to (6.2068718 6.2068718 6.2068718) with tilt (-1.9682537e-14 -3.0230007e-15 -2.952646e-15) triclinic box = (-2.604507e-06 -2.604507e-06 -2.604507e-06) to (6.2068718 6.2068718 6.2068718) with tilt (-1.9687446e-14 -3.0230007e-15 -2.952646e-15) triclinic box = (-2.604507e-06 -2.604507e-06 -2.604507e-06) to (6.2068718 6.2068718 6.2068718) with tilt (-1.9687446e-14 -3.0237548e-15 -2.952646e-15) triclinic box = (-2.604507e-06 -2.604507e-06 -2.604507e-06) to (6.2068718 6.2068718 6.2068718) with tilt (-1.9687446e-14 -3.0237548e-15 -2.9533826e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18231077 estimated absolute RMS force accuracy = 1.6249115e-05 estimated relative force accuracy = 1.1284386e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018065532 -11.75551 800676.08 800676.07 800676.04 0.0077465806 0.019505056 -0.012994719 -11.75551 800676.08 800676.07 800676.04 0.0077465806 0.019505056 -0.012994719 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6051565e-06 -2.604507e-06 -2.604507e-06) to (6.2084197 6.2068718 6.2068718) with tilt (-1.9687446e-14 -3.0237548e-15 -2.9533826e-15) triclinic box = (-2.6051565e-06 -2.6051565e-06 -2.604507e-06) to (6.2084197 6.2084197 6.2068718) with tilt (-1.9687446e-14 -3.0237548e-15 -2.9533826e-15) triclinic box = (-2.6051565e-06 -2.6051565e-06 -2.6051565e-06) to (6.2084197 6.2084197 6.2084197) with tilt (-1.9687446e-14 -3.0237548e-15 -2.9533826e-15) triclinic box = (-2.6051565e-06 -2.6051565e-06 -2.6051565e-06) to (6.2084197 6.2084197 6.2084197) with tilt (-1.9692356e-14 -3.0237548e-15 -2.9533826e-15) triclinic box = (-2.6051565e-06 -2.6051565e-06 -2.6051565e-06) to (6.2084197 6.2084197 6.2084197) with tilt (-1.9692356e-14 -3.0245088e-15 -2.9533826e-15) triclinic box = (-2.6051565e-06 -2.6051565e-06 -2.6051565e-06) to (6.2084197 6.2084197 6.2084197) with tilt (-1.9692356e-14 -3.0245088e-15 -2.9541191e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1823082 estimated absolute RMS force accuracy = 1.6247811e-05 estimated relative force accuracy = 1.128348e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018159227 -11.753167 799106.08 799106.06 799106.09 0.0038060669 0.0018209137 -0.0026990653 -11.753167 799106.08 799106.06 799106.09 0.0038060669 0.0018209137 -0.0026990653 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.605806e-06 -2.6051565e-06 -2.6051565e-06) to (6.2099675 6.2084197 6.2084197) with tilt (-1.9692356e-14 -3.0245088e-15 -2.9541191e-15) triclinic box = (-2.605806e-06 -2.605806e-06 -2.6051565e-06) to (6.2099675 6.2099675 6.2084197) with tilt (-1.9692356e-14 -3.0245088e-15 -2.9541191e-15) triclinic box = (-2.605806e-06 -2.605806e-06 -2.605806e-06) to (6.2099675 6.2099675 6.2099675) with tilt (-1.9692356e-14 -3.0245088e-15 -2.9541191e-15) triclinic box = (-2.605806e-06 -2.605806e-06 -2.605806e-06) to (6.2099675 6.2099675 6.2099675) with tilt (-1.9697266e-14 -3.0245088e-15 -2.9541191e-15) triclinic box = (-2.605806e-06 -2.605806e-06 -2.605806e-06) to (6.2099675 6.2099675 6.2099675) with tilt (-1.9697266e-14 -3.0252629e-15 -2.9541191e-15) triclinic box = (-2.605806e-06 -2.605806e-06 -2.605806e-06) to (6.2099675 6.2099675 6.2099675) with tilt (-1.9697266e-14 -3.0252629e-15 -2.9548556e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18230564 estimated absolute RMS force accuracy = 1.6246508e-05 estimated relative force accuracy = 1.1282575e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.001827161 -11.75082 797542.22 797542.23 797542.22 0.0011978094 0.0043963983 0.004301597 -11.75082 797542.22 797542.23 797542.22 0.0011978094 0.0043963983 0.004301597 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6064555e-06 -2.605806e-06 -2.605806e-06) to (6.2115154 6.2099675 6.2099675) with tilt (-1.9697266e-14 -3.0252629e-15 -2.9548556e-15) triclinic box = (-2.6064555e-06 -2.6064555e-06 -2.605806e-06) to (6.2115154 6.2115154 6.2099675) with tilt (-1.9697266e-14 -3.0252629e-15 -2.9548556e-15) triclinic box = (-2.6064555e-06 -2.6064555e-06 -2.6064555e-06) to (6.2115154 6.2115154 6.2115154) with tilt (-1.9697266e-14 -3.0252629e-15 -2.9548556e-15) triclinic box = (-2.6064555e-06 -2.6064555e-06 -2.6064555e-06) to (6.2115154 6.2115154 6.2115154) with tilt (-1.9702175e-14 -3.0252629e-15 -2.9548556e-15) triclinic box = (-2.6064555e-06 -2.6064555e-06 -2.6064555e-06) to (6.2115154 6.2115154 6.2115154) with tilt (-1.9702175e-14 -3.0260169e-15 -2.9548556e-15) triclinic box = (-2.6064555e-06 -2.6064555e-06 -2.6064555e-06) to (6.2115154 6.2115154 6.2115154) with tilt (-1.9702175e-14 -3.0260169e-15 -2.9555921e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18230307 estimated absolute RMS force accuracy = 1.6245206e-05 estimated relative force accuracy = 1.1281671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018367625 -11.748479 795978.77 795978.79 795978.75 0.025424299 0.013777089 -0.013282485 -11.748479 795978.77 795978.79 795978.75 0.025424299 0.013777089 -0.013282485 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.607105e-06 -2.6064555e-06 -2.6064555e-06) to (6.2130632 6.2115154 6.2115154) with tilt (-1.9702175e-14 -3.0260169e-15 -2.9555921e-15) triclinic box = (-2.607105e-06 -2.607105e-06 -2.6064555e-06) to (6.2130632 6.2130632 6.2115154) with tilt (-1.9702175e-14 -3.0260169e-15 -2.9555921e-15) triclinic box = (-2.607105e-06 -2.607105e-06 -2.607105e-06) to (6.2130632 6.2130632 6.2130632) with tilt (-1.9702175e-14 -3.0260169e-15 -2.9555921e-15) triclinic box = (-2.607105e-06 -2.607105e-06 -2.607105e-06) to (6.2130632 6.2130632 6.2130632) with tilt (-1.9707085e-14 -3.0260169e-15 -2.9555921e-15) triclinic box = (-2.607105e-06 -2.607105e-06 -2.607105e-06) to (6.2130632 6.2130632 6.2130632) with tilt (-1.9707085e-14 -3.026771e-15 -2.9555921e-15) triclinic box = (-2.607105e-06 -2.607105e-06 -2.607105e-06) to (6.2130632 6.2130632 6.2130632) with tilt (-1.9707085e-14 -3.026771e-15 -2.9563286e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18230051 estimated absolute RMS force accuracy = 1.6243905e-05 estimated relative force accuracy = 1.1280768e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018454796 -11.746129 794419.44 794419.44 794419.45 0.013880815 -0.012604198 -0.027599971 -11.746129 794419.44 794419.44 794419.45 0.013880815 -0.012604198 -0.027599971 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6077545e-06 -2.607105e-06 -2.607105e-06) to (6.2146111 6.2130632 6.2130632) with tilt (-1.9707085e-14 -3.026771e-15 -2.9563286e-15) triclinic box = (-2.6077545e-06 -2.6077545e-06 -2.607105e-06) to (6.2146111 6.2146111 6.2130632) with tilt (-1.9707085e-14 -3.026771e-15 -2.9563286e-15) triclinic box = (-2.6077545e-06 -2.6077545e-06 -2.6077545e-06) to (6.2146111 6.2146111 6.2146111) with tilt (-1.9707085e-14 -3.026771e-15 -2.9563286e-15) triclinic box = (-2.6077545e-06 -2.6077545e-06 -2.6077545e-06) to (6.2146111 6.2146111 6.2146111) with tilt (-1.9711994e-14 -3.026771e-15 -2.9563286e-15) triclinic box = (-2.6077545e-06 -2.6077545e-06 -2.6077545e-06) to (6.2146111 6.2146111 6.2146111) with tilt (-1.9711994e-14 -3.027525e-15 -2.9563286e-15) triclinic box = (-2.6077545e-06 -2.6077545e-06 -2.6077545e-06) to (6.2146111 6.2146111 6.2146111) with tilt (-1.9711994e-14 -3.027525e-15 -2.9570651e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18229795 estimated absolute RMS force accuracy = 1.6242606e-05 estimated relative force accuracy = 1.1279865e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018545003 -11.743791 792862.29 792862.37 792862.28 0.019658404 0.028129639 0.0075929145 -11.743791 792862.29 792862.37 792862.28 0.019658404 0.028129639 0.0075929145 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36916 Ave neighs/atom = 1845.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.608404e-06 -2.6077545e-06 -2.6077545e-06) to (6.2161589 6.2146111 6.2146111) with tilt (-1.9711994e-14 -3.027525e-15 -2.9570651e-15) triclinic box = (-2.608404e-06 -2.608404e-06 -2.6077545e-06) to (6.2161589 6.2161589 6.2146111) with tilt (-1.9711994e-14 -3.027525e-15 -2.9570651e-15) triclinic box = (-2.608404e-06 -2.608404e-06 -2.608404e-06) to (6.2161589 6.2161589 6.2161589) with tilt (-1.9711994e-14 -3.027525e-15 -2.9570651e-15) triclinic box = (-2.608404e-06 -2.608404e-06 -2.608404e-06) to (6.2161589 6.2161589 6.2161589) with tilt (-1.9716904e-14 -3.027525e-15 -2.9570651e-15) triclinic box = (-2.608404e-06 -2.608404e-06 -2.608404e-06) to (6.2161589 6.2161589 6.2161589) with tilt (-1.9716904e-14 -3.0282791e-15 -2.9570651e-15) triclinic box = (-2.608404e-06 -2.608404e-06 -2.608404e-06) to (6.2161589 6.2161589 6.2161589) with tilt (-1.9716904e-14 -3.0282791e-15 -2.9578016e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18229539 estimated absolute RMS force accuracy = 1.6241307e-05 estimated relative force accuracy = 1.1278964e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018649422 -11.741447 791308.99 791308.98 791308.91 0.004921844 0.015114236 0.0045533847 -11.741447 791308.99 791308.98 791308.91 0.004921844 0.015114236 0.0045533847 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36916 Ave neighs/atom = 1845.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6090535e-06 -2.608404e-06 -2.608404e-06) to (6.2177068 6.2161589 6.2161589) with tilt (-1.9716904e-14 -3.0282791e-15 -2.9578016e-15) triclinic box = (-2.6090535e-06 -2.6090535e-06 -2.608404e-06) to (6.2177068 6.2177068 6.2161589) with tilt (-1.9716904e-14 -3.0282791e-15 -2.9578016e-15) triclinic box = (-2.6090535e-06 -2.6090535e-06 -2.6090535e-06) to (6.2177068 6.2177068 6.2177068) with tilt (-1.9716904e-14 -3.0282791e-15 -2.9578016e-15) triclinic box = (-2.6090535e-06 -2.6090535e-06 -2.6090535e-06) to (6.2177068 6.2177068 6.2177068) with tilt (-1.9721814e-14 -3.0282791e-15 -2.9578016e-15) triclinic box = (-2.6090535e-06 -2.6090535e-06 -2.6090535e-06) to (6.2177068 6.2177068 6.2177068) with tilt (-1.9721814e-14 -3.0290331e-15 -2.9578016e-15) triclinic box = (-2.6090535e-06 -2.6090535e-06 -2.6090535e-06) to (6.2177068 6.2177068 6.2177068) with tilt (-1.9721814e-14 -3.0290331e-15 -2.9585381e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18229283 estimated absolute RMS force accuracy = 1.624001e-05 estimated relative force accuracy = 1.1278063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018733128 -11.739098 789758.99 789758.97 789759.03 0.0232349 -0.0048483927 0.011642064 -11.739098 789758.99 789758.97 789759.03 0.0232349 -0.0048483927 0.011642064 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36916 Ave neighs/atom = 1845.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.609703e-06 -2.6090535e-06 -2.6090535e-06) to (6.2192546 6.2177068 6.2177068) with tilt (-1.9721814e-14 -3.0290331e-15 -2.9585381e-15) triclinic box = (-2.609703e-06 -2.609703e-06 -2.6090535e-06) to (6.2192546 6.2192546 6.2177068) with tilt (-1.9721814e-14 -3.0290331e-15 -2.9585381e-15) triclinic box = (-2.609703e-06 -2.609703e-06 -2.609703e-06) to (6.2192546 6.2192546 6.2192546) with tilt (-1.9721814e-14 -3.0290331e-15 -2.9585381e-15) triclinic box = (-2.609703e-06 -2.609703e-06 -2.609703e-06) to (6.2192546 6.2192546 6.2192546) with tilt (-1.9726723e-14 -3.0290331e-15 -2.9585381e-15) triclinic box = (-2.609703e-06 -2.609703e-06 -2.609703e-06) to (6.2192546 6.2192546 6.2192546) with tilt (-1.9726723e-14 -3.0297872e-15 -2.9585381e-15) triclinic box = (-2.609703e-06 -2.609703e-06 -2.609703e-06) to (6.2192546 6.2192546 6.2192546) with tilt (-1.9726723e-14 -3.0297872e-15 -2.9592746e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18229027 estimated absolute RMS force accuracy = 1.6238714e-05 estimated relative force accuracy = 1.1277163e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018822786 -11.736762 788211.52 788211.51 788211.53 -0.013801104 -0.0043522728 0.0026043986 -11.736762 788211.52 788211.51 788211.53 -0.013801104 -0.0043522728 0.0026043986 Loop time of 4.8e-07 on 1 procs for 0 steps with 20 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36916 Ave neighs/atom = 1845.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6103525e-06 -2.609703e-06 -2.609703e-06) to (6.2208025 6.2192546 6.2192546) with tilt (-1.9726723e-14 -3.0297872e-15 -2.9592746e-15) triclinic box = (-2.6103525e-06 -2.6103525e-06 -2.609703e-06) to (6.2208025 6.2208025 6.2192546) with tilt (-1.9726723e-14 -3.0297872e-15 -2.9592746e-15) triclinic box = (-2.6103525e-06 -2.6103525e-06 -2.6103525e-06) to (6.2208025 6.2208025 6.2208025) with tilt (-1.9726723e-14 -3.0297872e-15 -2.9592746e-15) triclinic box = (-2.6103525e-06 -2.6103525e-06 -2.6103525e-06) to (6.2208025 6.2208025 6.2208025) with tilt (-1.9731633e-14 -3.0297872e-15 -2.9592746e-15) triclinic box = (-2.6103525e-06 -2.6103525e-06 -2.6103525e-06) to (6.2208025 6.2208025 6.2208025) with tilt (-1.9731633e-14 -3.0305412e-15 -2.9592746e-15) triclinic box = (-2.6103525e-06 -2.6103525e-06 -2.6103525e-06) to (6.2208025 6.2208025 6.2208025) with tilt (-1.9731633e-14 -3.0305412e-15 -2.9600111e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228771 estimated absolute RMS force accuracy = 1.623742e-05 estimated relative force accuracy = 1.1276264e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.0018941777 -11.734421 786665.56 786665.56 786665.57 -0.013990204 -0.00069872607 0.0021068572 -11.734421 786665.56 786665.56 786665.57 -0.013990204 -0.00069872607 0.0021068572 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36820 ave 36820 max 36820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36820 Ave neighs/atom = 1841 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.611002e-06 -2.6103525e-06 -2.6103525e-06) to (6.2223503 6.2208025 6.2208025) with tilt (-1.9731633e-14 -3.0305412e-15 -2.9600111e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.6103525e-06) to (6.2223503 6.2223503 6.2208025) with tilt (-1.9731633e-14 -3.0305412e-15 -2.9600111e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9731633e-14 -3.0305412e-15 -2.9600111e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0305412e-15 -2.9600111e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0312953e-15 -2.9600111e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0312953e-15 -2.9607476e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228515 estimated absolute RMS force accuracy = 1.6236126e-05 estimated relative force accuracy = 1.1275365e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 954 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0.001902919 -11.732075 785125.07 785125.07 785125.03 0.0059487501 0.0041896854 -0.02659688 -11.732075 785125.07 785125.07 785125.03 0.0059487501 0.0041896854 -0.02659688 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36820 ave 36820 max 36820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36820 Ave neighs/atom = 1841 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 785125.0594730390003 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0312953e-15 -2.9607476e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0312953e-15 -2.9607476e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0312953e-15 -2.9607476e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0312953e-15 -2.9607476e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0312953e-15 -2.9607476e-15) triclinic box = (-2.611002e-06 -2.611002e-06 -2.611002e-06) to (6.2223503 6.2223503 6.2223503) with tilt (-1.9736542e-14 -3.0312953e-15 -2.9607476e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228515 estimated absolute RMS force accuracy = 1.6236126e-05 estimated relative force accuracy = 1.1275365e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 954 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 954 0 -11.732075 785125.07 785125.07 785125.03 0.0059487501 0.0041896854 -0.02659688 -11.732075 785125.07 785125.07 785125.03 0.0059487501 0.0041896854 -0.02659688 956 0 -11.732076 785124.84 785124.83 785124.87 -0.021519206 -0.019147991 -0.0027780471 -11.732076 785124.84 785124.83 785124.87 -0.021519206 -0.019147991 -0.0027780471 Loop time of 0.0433267 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7320747795603 -11.7320756353506 -11.7320756353506 Force two-norm initial, final = 204.48102 204.48097 Force max component initial, final = 118.05717 118.05715 Final line search alpha, max atom move = 3.2312294e-12 3.8146973e-10 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037437 | 0.037437 | 0.037437 | 0.0 | 86.41 Bond | 9.366e-06 | 9.366e-06 | 9.366e-06 | 0.0 | 0.02 Kspace | 0.00016199 | 0.00016199 | 0.00016199 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024171 | 0.0024171 | 0.0024171 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.161e-06 | 6.161e-06 | 6.161e-06 | 0.0 | 0.01 Other | | 0.003295 | | | 7.61 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36820 ave 36820 max 36820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36820 Ave neighs/atom = 1841 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228515 estimated absolute RMS force accuracy = 1.6236126e-05 estimated relative force accuracy = 1.1275365e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 956 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 956 0.001903106 -11.732076 785124.79 785124.78 785124.82 -0.021521028 -0.019147327 -0.0027804178 -11.732076 785124.79 785124.78 785124.82 -0.021521028 -0.019147327 -0.0027804178 983 0.0017164024 -11.732074 785125.37 785125.35 785125.35 0.017863698 -0.0036782214 -0.0019363408 -11.732074 785125.37 785125.35 785125.35 0.017863698 -0.0036782214 -0.0019363408 Loop time of 0.0335339 on 1 procs for 27 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.7320756353482 -11.7320740597809 -11.732074007754 Force two-norm initial, final = 0.011106907 0.009903493 Force max component initial, final = 0.001903106 0.0017164024 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031139 | 0.031139 | 0.031139 | 0.0 | 92.86 Bond | 6.591e-06 | 6.591e-06 | 6.591e-06 | 0.0 | 0.02 Kspace | 0.000136 | 0.000136 | 0.000136 | 0.0 | 0.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 6.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001848 | | | 0.55 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36820 ave 36820 max 36820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36820 Ave neighs/atom = 1841 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 49 =========================== Changing box ... triclinic box = (-2.6357354e-06 -2.6489802e-06 -2.6489802e-06) to (6.1912386 6.2223504 6.2223504) with tilt (-1.916121e-14 -2.6258695e-15 -5.5340764e-15) triclinic box = (-2.6357354e-06 -2.6357353e-06 -2.6489802e-06) to (6.1912386 6.1912386 6.2223504) with tilt (-1.916121e-14 -2.6258695e-15 -5.5340764e-15) triclinic box = (-2.6357354e-06 -2.6357353e-06 -2.6357353e-06) to (6.1912386 6.1912386 6.1912386) with tilt (-1.916121e-14 -2.6258695e-15 -5.5340764e-15) triclinic box = (-2.6357354e-06 -2.6357353e-06 -2.6357353e-06) to (6.1912386 6.1912386 6.1912386) with tilt (-1.9065404e-14 -2.6258695e-15 -5.5340764e-15) triclinic box = (-2.6357354e-06 -2.6357353e-06 -2.6357353e-06) to (6.1912386 6.1912386 6.1912386) with tilt (-1.9065404e-14 -2.6127401e-15 -5.5340764e-15) triclinic box = (-2.6357354e-06 -2.6357353e-06 -2.6357353e-06) to (6.1912386 6.1912386 6.1912386) with tilt (-1.9065404e-14 -2.6127401e-15 -5.506406e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1823367 estimated absolute RMS force accuracy = 1.6262356e-05 estimated relative force accuracy = 1.1293581e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0015298798 -11.779173 816716.19 816716.16 816716.16 0.028558388 0.013121166 -0.011254999 -11.779173 816716.19 816716.16 816716.16 0.028558388 0.013121166 -0.011254999 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6363976e-06 -2.6357353e-06 -2.6357353e-06) to (6.1927942 6.1912386 6.1912386) with tilt (-1.9065404e-14 -2.6127401e-15 -5.506406e-15) triclinic box = (-2.6363976e-06 -2.6363976e-06 -2.6357353e-06) to (6.1927942 6.1927942 6.1912386) with tilt (-1.9065404e-14 -2.6127401e-15 -5.506406e-15) triclinic box = (-2.6363976e-06 -2.6363976e-06 -2.6363976e-06) to (6.1927942 6.1927942 6.1927942) with tilt (-1.9065404e-14 -2.6127401e-15 -5.506406e-15) triclinic box = (-2.6363976e-06 -2.6363976e-06 -2.6363976e-06) to (6.1927942 6.1927942 6.1927942) with tilt (-1.9070195e-14 -2.6127401e-15 -5.506406e-15) triclinic box = (-2.6363976e-06 -2.6363976e-06 -2.6363976e-06) to (6.1927942 6.1927942 6.1927942) with tilt (-1.9070195e-14 -2.6133966e-15 -5.506406e-15) triclinic box = (-2.6363976e-06 -2.6363976e-06 -2.6363976e-06) to (6.1927942 6.1927942 6.1927942) with tilt (-1.9070195e-14 -2.6133966e-15 -5.5077895e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18233412 estimated absolute RMS force accuracy = 1.6261033e-05 estimated relative force accuracy = 1.1292662e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0015389327 -11.776823 815104.57 815104.58 815104.58 0.012734098 0.013031024 -0.004484038 -11.776823 815104.57 815104.58 815104.58 0.012734098 0.013031024 -0.004484038 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37300 ave 37300 max 37300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37300 Ave neighs/atom = 1865 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6370598e-06 -2.6363976e-06 -2.6363976e-06) to (6.1943498 6.1927942 6.1927942) with tilt (-1.9070195e-14 -2.6133966e-15 -5.5077895e-15) triclinic box = (-2.6370598e-06 -2.6370598e-06 -2.6363976e-06) to (6.1943498 6.1943498 6.1927942) with tilt (-1.9070195e-14 -2.6133966e-15 -5.5077895e-15) triclinic box = (-2.6370598e-06 -2.6370598e-06 -2.6370598e-06) to (6.1943498 6.1943498 6.1943498) with tilt (-1.9070195e-14 -2.6133966e-15 -5.5077895e-15) triclinic box = (-2.6370598e-06 -2.6370598e-06 -2.6370598e-06) to (6.1943498 6.1943498 6.1943498) with tilt (-1.9074985e-14 -2.6133966e-15 -5.5077895e-15) triclinic box = (-2.6370598e-06 -2.6370598e-06 -2.6370598e-06) to (6.1943498 6.1943498 6.1943498) with tilt (-1.9074985e-14 -2.6140531e-15 -5.5077895e-15) triclinic box = (-2.6370598e-06 -2.6370598e-06 -2.6370598e-06) to (6.1943498 6.1943498 6.1943498) with tilt (-1.9074985e-14 -2.6140531e-15 -5.5091731e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18233153 estimated absolute RMS force accuracy = 1.6259711e-05 estimated relative force accuracy = 1.1291744e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0015487996 -11.774464 813497.47 813497.42 813497.46 -0.010710328 0.010665426 0.0061370308 -11.774464 813497.47 813497.42 813497.46 -0.010710328 0.010665426 0.0061370308 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 1862.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6377221e-06 -2.6370598e-06 -2.6370598e-06) to (6.1959054 6.1943498 6.1943498) with tilt (-1.9074985e-14 -2.6140531e-15 -5.5091731e-15) triclinic box = (-2.6377221e-06 -2.6377221e-06 -2.6370598e-06) to (6.1959054 6.1959054 6.1943498) with tilt (-1.9074985e-14 -2.6140531e-15 -5.5091731e-15) triclinic box = (-2.6377221e-06 -2.6377221e-06 -2.6377221e-06) to (6.1959054 6.1959054 6.1959054) with tilt (-1.9074985e-14 -2.6140531e-15 -5.5091731e-15) triclinic box = (-2.6377221e-06 -2.6377221e-06 -2.6377221e-06) to (6.1959054 6.1959054 6.1959054) with tilt (-1.9079775e-14 -2.6140531e-15 -5.5091731e-15) triclinic box = (-2.6377221e-06 -2.6377221e-06 -2.6377221e-06) to (6.1959054 6.1959054 6.1959054) with tilt (-1.9079775e-14 -2.6147095e-15 -5.5091731e-15) triclinic box = (-2.6377221e-06 -2.6377221e-06 -2.6377221e-06) to (6.1959054 6.1959054 6.1959054) with tilt (-1.9079775e-14 -2.6147095e-15 -5.5105566e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18232895 estimated absolute RMS force accuracy = 1.6258391e-05 estimated relative force accuracy = 1.1290827e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0015568758 -11.77211 811892.93 811892.96 811892.93 -0.022103145 0.0061164173 -0.0095884249 -11.77211 811892.93 811892.96 811892.93 -0.022103145 0.0061164173 -0.0095884249 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 1862.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6383843e-06 -2.6377221e-06 -2.6377221e-06) to (6.197461 6.1959054 6.1959054) with tilt (-1.9079775e-14 -2.6147095e-15 -5.5105566e-15) triclinic box = (-2.6383843e-06 -2.6383843e-06 -2.6377221e-06) to (6.197461 6.197461 6.1959054) with tilt (-1.9079775e-14 -2.6147095e-15 -5.5105566e-15) triclinic box = (-2.6383843e-06 -2.6383843e-06 -2.6383843e-06) to (6.197461 6.197461 6.197461) with tilt (-1.9079775e-14 -2.6147095e-15 -5.5105566e-15) triclinic box = (-2.6383843e-06 -2.6383843e-06 -2.6383843e-06) to (6.197461 6.197461 6.197461) with tilt (-1.9084565e-14 -2.6147095e-15 -5.5105566e-15) triclinic box = (-2.6383843e-06 -2.6383843e-06 -2.6383843e-06) to (6.197461 6.197461 6.197461) with tilt (-1.9084565e-14 -2.615366e-15 -5.5105566e-15) triclinic box = (-2.6383843e-06 -2.6383843e-06 -2.6383843e-06) to (6.197461 6.197461 6.197461) with tilt (-1.9084565e-14 -2.615366e-15 -5.5119401e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18232637 estimated absolute RMS force accuracy = 1.6257071e-05 estimated relative force accuracy = 1.1289911e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0015671217 -11.769755 810291.96 810292 810291.95 0.0047773188 0.0059009694 -0.011930845 -11.769755 810291.96 810292 810291.95 0.0047773188 0.0059009694 -0.011930845 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 1862.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6390466e-06 -2.6383843e-06 -2.6383843e-06) to (6.1990166 6.197461 6.197461) with tilt (-1.9084565e-14 -2.615366e-15 -5.5119401e-15) triclinic box = (-2.6390466e-06 -2.6390466e-06 -2.6383843e-06) to (6.1990166 6.1990166 6.197461) with tilt (-1.9084565e-14 -2.615366e-15 -5.5119401e-15) triclinic box = (-2.6390466e-06 -2.6390466e-06 -2.6390466e-06) to (6.1990166 6.1990166 6.1990166) with tilt (-1.9084565e-14 -2.615366e-15 -5.5119401e-15) triclinic box = (-2.6390466e-06 -2.6390466e-06 -2.6390466e-06) to (6.1990166 6.1990166 6.1990166) with tilt (-1.9089356e-14 -2.615366e-15 -5.5119401e-15) triclinic box = (-2.6390466e-06 -2.6390466e-06 -2.6390466e-06) to (6.1990166 6.1990166 6.1990166) with tilt (-1.9089356e-14 -2.6160225e-15 -5.5119401e-15) triclinic box = (-2.6390466e-06 -2.6390466e-06 -2.6390466e-06) to (6.1990166 6.1990166 6.1990166) with tilt (-1.9089356e-14 -2.6160225e-15 -5.5133236e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18232379 estimated absolute RMS force accuracy = 1.6255753e-05 estimated relative force accuracy = 1.1288996e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0015763724 -11.767397 808694.57 808694.58 808694.59 0.034329665 -0.018443054 0.0015024937 -11.767397 808694.57 808694.58 808694.59 0.034329665 -0.018443054 0.0015024937 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37252 ave 37252 max 37252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37252 Ave neighs/atom = 1862.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6397088e-06 -2.6390466e-06 -2.6390466e-06) to (6.2005721 6.1990166 6.1990166) with tilt (-1.9089356e-14 -2.6160225e-15 -5.5133236e-15) triclinic box = (-2.6397088e-06 -2.6397088e-06 -2.6390466e-06) to (6.2005721 6.2005721 6.1990166) with tilt (-1.9089356e-14 -2.6160225e-15 -5.5133236e-15) triclinic box = (-2.6397088e-06 -2.6397088e-06 -2.6397088e-06) to (6.2005721 6.2005721 6.2005721) with tilt (-1.9089356e-14 -2.6160225e-15 -5.5133236e-15) triclinic box = (-2.6397088e-06 -2.6397088e-06 -2.6397088e-06) to (6.2005721 6.2005721 6.2005721) with tilt (-1.9094146e-14 -2.6160225e-15 -5.5133236e-15) triclinic box = (-2.6397088e-06 -2.6397088e-06 -2.6397088e-06) to (6.2005721 6.2005721 6.2005721) with tilt (-1.9094146e-14 -2.6166789e-15 -5.5133236e-15) triclinic box = (-2.6397088e-06 -2.6397088e-06 -2.6397088e-06) to (6.2005721 6.2005721 6.2005721) with tilt (-1.9094146e-14 -2.6166789e-15 -5.5147071e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18232121 estimated absolute RMS force accuracy = 1.6254436e-05 estimated relative force accuracy = 1.1288081e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0015856339 -11.765045 807099.95 807099.94 807099.95 0.0065422807 0.0060319988 -0.01062866 -11.765045 807099.95 807099.94 807099.95 0.0065422807 0.0060319988 -0.01062866 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37060 ave 37060 max 37060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37060 Ave neighs/atom = 1853 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6403711e-06 -2.6397088e-06 -2.6397088e-06) to (6.2021277 6.2005721 6.2005721) with tilt (-1.9094146e-14 -2.6166789e-15 -5.5147071e-15) triclinic box = (-2.6403711e-06 -2.6403711e-06 -2.6397088e-06) to (6.2021277 6.2021277 6.2005721) with tilt (-1.9094146e-14 -2.6166789e-15 -5.5147071e-15) triclinic box = (-2.6403711e-06 -2.6403711e-06 -2.6403711e-06) to (6.2021277 6.2021277 6.2021277) with tilt (-1.9094146e-14 -2.6166789e-15 -5.5147071e-15) triclinic box = (-2.6403711e-06 -2.6403711e-06 -2.6403711e-06) to (6.2021277 6.2021277 6.2021277) with tilt (-1.9098936e-14 -2.6166789e-15 -5.5147071e-15) triclinic box = (-2.6403711e-06 -2.6403711e-06 -2.6403711e-06) to (6.2021277 6.2021277 6.2021277) with tilt (-1.9098936e-14 -2.6173354e-15 -5.5147071e-15) triclinic box = (-2.6403711e-06 -2.6403711e-06 -2.6403711e-06) to (6.2021277 6.2021277 6.2021277) with tilt (-1.9098936e-14 -2.6173354e-15 -5.5160906e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18231863 estimated absolute RMS force accuracy = 1.625312e-05 estimated relative force accuracy = 1.1287167e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0015944108 -11.762689 805509.3 805509.28 805509.32 0.0077147071 0.0078159848 -0.011855051 -11.762689 805509.3 805509.28 805509.32 0.0077147071 0.0078159848 -0.011855051 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37060 ave 37060 max 37060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37060 Ave neighs/atom = 1853 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6410333e-06 -2.6403711e-06 -2.6403711e-06) to (6.2036833 6.2021277 6.2021277) with tilt (-1.9098936e-14 -2.6173354e-15 -5.5160906e-15) triclinic box = (-2.6410333e-06 -2.6410333e-06 -2.6403711e-06) to (6.2036833 6.2036833 6.2021277) with tilt (-1.9098936e-14 -2.6173354e-15 -5.5160906e-15) triclinic box = (-2.6410333e-06 -2.6410333e-06 -2.6410333e-06) to (6.2036833 6.2036833 6.2036833) with tilt (-1.9098936e-14 -2.6173354e-15 -5.5160906e-15) triclinic box = (-2.6410333e-06 -2.6410333e-06 -2.6410333e-06) to (6.2036833 6.2036833 6.2036833) with tilt (-1.9103727e-14 -2.6173354e-15 -5.5160906e-15) triclinic box = (-2.6410333e-06 -2.6410333e-06 -2.6410333e-06) to (6.2036833 6.2036833 6.2036833) with tilt (-1.9103727e-14 -2.6179919e-15 -5.5160906e-15) triclinic box = (-2.6410333e-06 -2.6410333e-06 -2.6410333e-06) to (6.2036833 6.2036833 6.2036833) with tilt (-1.9103727e-14 -2.6179919e-15 -5.5174742e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18231605 estimated absolute RMS force accuracy = 1.6251806e-05 estimated relative force accuracy = 1.1286255e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016042702 -11.760333 803921.53 803921.51 803921.48 -0.0090292276 0.023182523 -0.0046858366 -11.760333 803921.53 803921.51 803921.48 -0.0090292276 0.023182523 -0.0046858366 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37060 ave 37060 max 37060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37060 Ave neighs/atom = 1853 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6416956e-06 -2.6410333e-06 -2.6410333e-06) to (6.2052389 6.2036833 6.2036833) with tilt (-1.9103727e-14 -2.6179919e-15 -5.5174742e-15) triclinic box = (-2.6416956e-06 -2.6416956e-06 -2.6410333e-06) to (6.2052389 6.2052389 6.2036833) with tilt (-1.9103727e-14 -2.6179919e-15 -5.5174742e-15) triclinic box = (-2.6416956e-06 -2.6416956e-06 -2.6416955e-06) to (6.2052389 6.2052389 6.2052389) with tilt (-1.9103727e-14 -2.6179919e-15 -5.5174742e-15) triclinic box = (-2.6416956e-06 -2.6416956e-06 -2.6416955e-06) to (6.2052389 6.2052389 6.2052389) with tilt (-1.9108517e-14 -2.6179919e-15 -5.5174742e-15) triclinic box = (-2.6416956e-06 -2.6416956e-06 -2.6416955e-06) to (6.2052389 6.2052389 6.2052389) with tilt (-1.9108517e-14 -2.6186483e-15 -5.5174742e-15) triclinic box = (-2.6416956e-06 -2.6416956e-06 -2.6416955e-06) to (6.2052389 6.2052389 6.2052389) with tilt (-1.9108517e-14 -2.6186483e-15 -5.5188577e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18231347 estimated absolute RMS force accuracy = 1.6250493e-05 estimated relative force accuracy = 1.1285343e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016132885 -11.757983 802335.68 802335.64 802335.67 -0.00040199709 0.01607533 0.00406971 -11.757983 802335.68 802335.64 802335.67 -0.00040199709 0.01607533 0.00406971 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37060 ave 37060 max 37060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37060 Ave neighs/atom = 1853 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6423578e-06 -2.6416956e-06 -2.6416955e-06) to (6.2067945 6.2052389 6.2052389) with tilt (-1.9108517e-14 -2.6186483e-15 -5.5188577e-15) triclinic box = (-2.6423578e-06 -2.6423578e-06 -2.6416955e-06) to (6.2067945 6.2067945 6.2052389) with tilt (-1.9108517e-14 -2.6186483e-15 -5.5188577e-15) triclinic box = (-2.6423578e-06 -2.6423578e-06 -2.6423578e-06) to (6.2067945 6.2067945 6.2067945) with tilt (-1.9108517e-14 -2.6186483e-15 -5.5188577e-15) triclinic box = (-2.6423578e-06 -2.6423578e-06 -2.6423578e-06) to (6.2067945 6.2067945 6.2067945) with tilt (-1.9113307e-14 -2.6186483e-15 -5.5188577e-15) triclinic box = (-2.6423578e-06 -2.6423578e-06 -2.6423578e-06) to (6.2067945 6.2067945 6.2067945) with tilt (-1.9113307e-14 -2.6193048e-15 -5.5188577e-15) triclinic box = (-2.6423578e-06 -2.6423578e-06 -2.6423578e-06) to (6.2067945 6.2067945 6.2067945) with tilt (-1.9113307e-14 -2.6193048e-15 -5.5202412e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18231089 estimated absolute RMS force accuracy = 1.6249181e-05 estimated relative force accuracy = 1.1284431e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016218385 -11.755626 800755.03 800755.06 800755.04 0.00097694567 0.0033967883 -0.014068633 -11.755626 800755.03 800755.06 800755.04 0.00097694567 0.0033967883 -0.014068633 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6430201e-06 -2.6423578e-06 -2.6423578e-06) to (6.2083501 6.2067945 6.2067945) with tilt (-1.9113307e-14 -2.6193048e-15 -5.5202412e-15) triclinic box = (-2.6430201e-06 -2.64302e-06 -2.6423578e-06) to (6.2083501 6.2083501 6.2067945) with tilt (-1.9113307e-14 -2.6193048e-15 -5.5202412e-15) triclinic box = (-2.6430201e-06 -2.64302e-06 -2.64302e-06) to (6.2083501 6.2083501 6.2083501) with tilt (-1.9113307e-14 -2.6193048e-15 -5.5202412e-15) triclinic box = (-2.6430201e-06 -2.64302e-06 -2.64302e-06) to (6.2083501 6.2083501 6.2083501) with tilt (-1.9118098e-14 -2.6193048e-15 -5.5202412e-15) triclinic box = (-2.6430201e-06 -2.64302e-06 -2.64302e-06) to (6.2083501 6.2083501 6.2083501) with tilt (-1.9118098e-14 -2.6199613e-15 -5.5202412e-15) triclinic box = (-2.6430201e-06 -2.64302e-06 -2.64302e-06) to (6.2083501 6.2083501 6.2083501) with tilt (-1.9118098e-14 -2.6199613e-15 -5.5216247e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18230832 estimated absolute RMS force accuracy = 1.624787e-05 estimated relative force accuracy = 1.1283521e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016307365 -11.753272 799176.93 799176.92 799176.9 0.00073395335 -0.0050064284 0.0015117353 -11.753272 799176.93 799176.92 799176.9 0.00073395335 -0.0050064284 0.0015117353 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6436823e-06 -2.64302e-06 -2.64302e-06) to (6.2099057 6.2083501 6.2083501) with tilt (-1.9118098e-14 -2.6199613e-15 -5.5216247e-15) triclinic box = (-2.6436823e-06 -2.6436823e-06 -2.64302e-06) to (6.2099057 6.2099057 6.2083501) with tilt (-1.9118098e-14 -2.6199613e-15 -5.5216247e-15) triclinic box = (-2.6436823e-06 -2.6436823e-06 -2.6436823e-06) to (6.2099057 6.2099057 6.2099057) with tilt (-1.9118098e-14 -2.6199613e-15 -5.5216247e-15) triclinic box = (-2.6436823e-06 -2.6436823e-06 -2.6436823e-06) to (6.2099057 6.2099057 6.2099057) with tilt (-1.9122888e-14 -2.6199613e-15 -5.5216247e-15) triclinic box = (-2.6436823e-06 -2.6436823e-06 -2.6436823e-06) to (6.2099057 6.2099057 6.2099057) with tilt (-1.9122888e-14 -2.6206177e-15 -5.5216247e-15) triclinic box = (-2.6436823e-06 -2.6436823e-06 -2.6436823e-06) to (6.2099057 6.2099057 6.2099057) with tilt (-1.9122888e-14 -2.6206177e-15 -5.5230082e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18230574 estimated absolute RMS force accuracy = 1.624656e-05 estimated relative force accuracy = 1.1282611e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016416833 -11.750915 797604.9 797604.92 797604.93 0.0071708874 0.019423849 0.014883081 -11.750915 797604.9 797604.92 797604.93 0.0071708874 0.019423849 0.014883081 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6443445e-06 -2.6436823e-06 -2.6436823e-06) to (6.2114613 6.2099057 6.2099057) with tilt (-1.9122888e-14 -2.6206177e-15 -5.5230082e-15) triclinic box = (-2.6443445e-06 -2.6443445e-06 -2.6436823e-06) to (6.2114613 6.2114613 6.2099057) with tilt (-1.9122888e-14 -2.6206177e-15 -5.5230082e-15) triclinic box = (-2.6443445e-06 -2.6443445e-06 -2.6443445e-06) to (6.2114613 6.2114613 6.2114613) with tilt (-1.9122888e-14 -2.6206177e-15 -5.5230082e-15) triclinic box = (-2.6443445e-06 -2.6443445e-06 -2.6443445e-06) to (6.2114613 6.2114613 6.2114613) with tilt (-1.9127678e-14 -2.6206177e-15 -5.5230082e-15) triclinic box = (-2.6443445e-06 -2.6443445e-06 -2.6443445e-06) to (6.2114613 6.2114613 6.2114613) with tilt (-1.9127678e-14 -2.6212742e-15 -5.5230082e-15) triclinic box = (-2.6443445e-06 -2.6443445e-06 -2.6443445e-06) to (6.2114613 6.2114613 6.2114613) with tilt (-1.9127678e-14 -2.6212742e-15 -5.5243918e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18230316 estimated absolute RMS force accuracy = 1.6245251e-05 estimated relative force accuracy = 1.1281703e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016513388 -11.748561 796033.7 796033.72 796033.69 -0.0086193014 0.024555833 -0.013651267 -11.748561 796033.7 796033.72 796033.69 -0.0086193014 0.024555833 -0.013651267 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6450068e-06 -2.6443445e-06 -2.6443445e-06) to (6.2130168 6.2114613 6.2114613) with tilt (-1.9127678e-14 -2.6212742e-15 -5.5243918e-15) triclinic box = (-2.6450068e-06 -2.6450068e-06 -2.6443445e-06) to (6.2130168 6.2130168 6.2114613) with tilt (-1.9127678e-14 -2.6212742e-15 -5.5243918e-15) triclinic box = (-2.6450068e-06 -2.6450068e-06 -2.6450068e-06) to (6.2130168 6.2130168 6.2130168) with tilt (-1.9127678e-14 -2.6212742e-15 -5.5243918e-15) triclinic box = (-2.6450068e-06 -2.6450068e-06 -2.6450068e-06) to (6.2130168 6.2130168 6.2130168) with tilt (-1.9132468e-14 -2.6212742e-15 -5.5243918e-15) triclinic box = (-2.6450068e-06 -2.6450068e-06 -2.6450068e-06) to (6.2130168 6.2130168 6.2130168) with tilt (-1.9132468e-14 -2.6219307e-15 -5.5243918e-15) triclinic box = (-2.6450068e-06 -2.6450068e-06 -2.6450068e-06) to (6.2130168 6.2130168 6.2130168) with tilt (-1.9132468e-14 -2.6219307e-15 -5.5257753e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18230059 estimated absolute RMS force accuracy = 1.6243944e-05 estimated relative force accuracy = 1.1280795e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016598188 -11.7462 794466.45 794466.45 794466.43 0.025181176 0.033766462 -0.0046451766 -11.7462 794466.45 794466.45 794466.43 0.025181176 0.033766462 -0.0046451766 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37012 Ave neighs/atom = 1850.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.645669e-06 -2.6450068e-06 -2.6450068e-06) to (6.2145724 6.2130168 6.2130168) with tilt (-1.9132468e-14 -2.6219307e-15 -5.5257753e-15) triclinic box = (-2.645669e-06 -2.645669e-06 -2.6450068e-06) to (6.2145724 6.2145724 6.2130168) with tilt (-1.9132468e-14 -2.6219307e-15 -5.5257753e-15) triclinic box = (-2.645669e-06 -2.645669e-06 -2.645669e-06) to (6.2145724 6.2145724 6.2145724) with tilt (-1.9132468e-14 -2.6219307e-15 -5.5257753e-15) triclinic box = (-2.645669e-06 -2.645669e-06 -2.645669e-06) to (6.2145724 6.2145724 6.2145724) with tilt (-1.9137259e-14 -2.6219307e-15 -5.5257753e-15) triclinic box = (-2.645669e-06 -2.645669e-06 -2.645669e-06) to (6.2145724 6.2145724 6.2145724) with tilt (-1.9137259e-14 -2.6225871e-15 -5.5257753e-15) triclinic box = (-2.645669e-06 -2.645669e-06 -2.645669e-06) to (6.2145724 6.2145724 6.2145724) with tilt (-1.9137259e-14 -2.6225871e-15 -5.5271588e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18229801 estimated absolute RMS force accuracy = 1.6242638e-05 estimated relative force accuracy = 1.1279888e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.001668485 -11.74385 792901.36 792901.36 792901.37 -0.020543525 0.010330908 -0.0063810559 -11.74385 792901.36 792901.36 792901.37 -0.020543525 0.010330908 -0.0063810559 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36916 Ave neighs/atom = 1845.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6463313e-06 -2.645669e-06 -2.645669e-06) to (6.216128 6.2145724 6.2145724) with tilt (-1.9137259e-14 -2.6225871e-15 -5.5271588e-15) triclinic box = (-2.6463313e-06 -2.6463313e-06 -2.645669e-06) to (6.216128 6.216128 6.2145724) with tilt (-1.9137259e-14 -2.6225871e-15 -5.5271588e-15) triclinic box = (-2.6463313e-06 -2.6463313e-06 -2.6463313e-06) to (6.216128 6.216128 6.216128) with tilt (-1.9137259e-14 -2.6225871e-15 -5.5271588e-15) triclinic box = (-2.6463313e-06 -2.6463313e-06 -2.6463313e-06) to (6.216128 6.216128 6.216128) with tilt (-1.9142049e-14 -2.6225871e-15 -5.5271588e-15) triclinic box = (-2.6463313e-06 -2.6463313e-06 -2.6463313e-06) to (6.216128 6.216128 6.216128) with tilt (-1.9142049e-14 -2.6232436e-15 -5.5271588e-15) triclinic box = (-2.6463313e-06 -2.6463313e-06 -2.6463313e-06) to (6.216128 6.216128 6.216128) with tilt (-1.9142049e-14 -2.6232436e-15 -5.5285423e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18229544 estimated absolute RMS force accuracy = 1.6241333e-05 estimated relative force accuracy = 1.1278982e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016792553 -11.741495 791340.24 791340.25 791340.22 0.018195306 -0.021539134 -0.0074680959 -11.741495 791340.24 791340.25 791340.22 0.018195306 -0.021539134 -0.0074680959 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36916 Ave neighs/atom = 1845.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6469935e-06 -2.6463313e-06 -2.6463313e-06) to (6.2176836 6.216128 6.216128) with tilt (-1.9142049e-14 -2.6232436e-15 -5.5285423e-15) triclinic box = (-2.6469935e-06 -2.6469935e-06 -2.6463313e-06) to (6.2176836 6.2176836 6.216128) with tilt (-1.9142049e-14 -2.6232436e-15 -5.5285423e-15) triclinic box = (-2.6469935e-06 -2.6469935e-06 -2.6469935e-06) to (6.2176836 6.2176836 6.2176836) with tilt (-1.9142049e-14 -2.6232436e-15 -5.5285423e-15) triclinic box = (-2.6469935e-06 -2.6469935e-06 -2.6469935e-06) to (6.2176836 6.2176836 6.2176836) with tilt (-1.9146839e-14 -2.6232436e-15 -5.5285423e-15) triclinic box = (-2.6469935e-06 -2.6469935e-06 -2.6469935e-06) to (6.2176836 6.2176836 6.2176836) with tilt (-1.9146839e-14 -2.6239001e-15 -5.5285423e-15) triclinic box = (-2.6469935e-06 -2.6469935e-06 -2.6469935e-06) to (6.2176836 6.2176836 6.2176836) with tilt (-1.9146839e-14 -2.6239001e-15 -5.5299258e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18229287 estimated absolute RMS force accuracy = 1.624003e-05 estimated relative force accuracy = 1.1278076e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016874617 -11.739134 789782.43 789782.45 789782.42 0.020625924 -0.0078102308 -0.0036840539 -11.739134 789782.43 789782.45 789782.42 0.020625924 -0.0078102308 -0.0036840539 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36916 Ave neighs/atom = 1845.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6476558e-06 -2.6469935e-06 -2.6469935e-06) to (6.2192392 6.2176836 6.2176836) with tilt (-1.9146839e-14 -2.6239001e-15 -5.5299258e-15) triclinic box = (-2.6476558e-06 -2.6476558e-06 -2.6469935e-06) to (6.2192392 6.2192392 6.2176836) with tilt (-1.9146839e-14 -2.6239001e-15 -5.5299258e-15) triclinic box = (-2.6476558e-06 -2.6476558e-06 -2.6476558e-06) to (6.2192392 6.2192392 6.2192392) with tilt (-1.9146839e-14 -2.6239001e-15 -5.5299258e-15) triclinic box = (-2.6476558e-06 -2.6476558e-06 -2.6476558e-06) to (6.2192392 6.2192392 6.2192392) with tilt (-1.915163e-14 -2.6239001e-15 -5.5299258e-15) triclinic box = (-2.6476558e-06 -2.6476558e-06 -2.6476558e-06) to (6.2192392 6.2192392 6.2192392) with tilt (-1.915163e-14 -2.6245565e-15 -5.5299258e-15) triclinic box = (-2.6476558e-06 -2.6476558e-06 -2.6476558e-06) to (6.2192392 6.2192392 6.2192392) with tilt (-1.915163e-14 -2.6245565e-15 -5.5313094e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18229029 estimated absolute RMS force accuracy = 1.6238727e-05 estimated relative force accuracy = 1.1277172e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0016958512 -11.736786 788227.2 788227.19 788227.16 -0.018296954 0.0099999971 -0.011952445 -11.736786 788227.2 788227.19 788227.16 -0.018296954 0.0099999971 -0.011952445 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36916 Ave neighs/atom = 1845.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.648318e-06 -2.6476558e-06 -2.6476558e-06) to (6.2207948 6.2192392 6.2192392) with tilt (-1.915163e-14 -2.6245565e-15 -5.5313094e-15) triclinic box = (-2.648318e-06 -2.648318e-06 -2.6476558e-06) to (6.2207948 6.2207948 6.2192392) with tilt (-1.915163e-14 -2.6245565e-15 -5.5313094e-15) triclinic box = (-2.648318e-06 -2.648318e-06 -2.648318e-06) to (6.2207948 6.2207948 6.2207948) with tilt (-1.915163e-14 -2.6245565e-15 -5.5313094e-15) triclinic box = (-2.648318e-06 -2.648318e-06 -2.648318e-06) to (6.2207948 6.2207948 6.2207948) with tilt (-1.915642e-14 -2.6245565e-15 -5.5313094e-15) triclinic box = (-2.648318e-06 -2.648318e-06 -2.648318e-06) to (6.2207948 6.2207948 6.2207948) with tilt (-1.915642e-14 -2.625213e-15 -5.5313094e-15) triclinic box = (-2.648318e-06 -2.648318e-06 -2.648318e-06) to (6.2207948 6.2207948 6.2207948) with tilt (-1.915642e-14 -2.625213e-15 -5.5326929e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228772 estimated absolute RMS force accuracy = 1.6237426e-05 estimated relative force accuracy = 1.1276268e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017076638 -11.734434 786673.51 786673.46 786673.5 0.0024598233 0.026688075 -0.011719872 -11.734434 786673.51 786673.46 786673.5 0.0024598233 0.026688075 -0.011719872 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36820 ave 36820 max 36820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36820 Ave neighs/atom = 1841 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6489803e-06 -2.648318e-06 -2.648318e-06) to (6.2223504 6.2207948 6.2207948) with tilt (-1.915642e-14 -2.625213e-15 -5.5326929e-15) triclinic box = (-2.6489803e-06 -2.6489802e-06 -2.648318e-06) to (6.2223504 6.2223504 6.2207948) with tilt (-1.915642e-14 -2.625213e-15 -5.5326929e-15) triclinic box = (-2.6489803e-06 -2.6489802e-06 -2.6489802e-06) to (6.2223504 6.2223504 6.2223504) with tilt (-1.915642e-14 -2.625213e-15 -5.5326929e-15) triclinic box = (-2.6489803e-06 -2.6489802e-06 -2.6489802e-06) to (6.2223504 6.2223504 6.2223504) with tilt (-1.916121e-14 -2.625213e-15 -5.5326929e-15) triclinic box = (-2.6489803e-06 -2.6489802e-06 -2.6489802e-06) to (6.2223504 6.2223504 6.2223504) with tilt (-1.916121e-14 -2.6258695e-15 -5.5326929e-15) triclinic box = (-2.6489803e-06 -2.6489802e-06 -2.6489802e-06) to (6.2223504 6.2223504 6.2223504) with tilt (-1.916121e-14 -2.6258695e-15 -5.5340764e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228515 estimated absolute RMS force accuracy = 1.6236126e-05 estimated relative force accuracy = 1.1275365e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017164024 -11.732074 785125.37 785125.35 785125.35 0.017863786 -0.003678483 -0.001936432 -11.732074 785125.37 785125.35 785125.35 0.017863786 -0.003678483 -0.001936432 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36820 ave 36820 max 36820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36820 Ave neighs/atom = 1841 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6496425e-06 -2.6489802e-06 -2.6489802e-06) to (6.223906 6.2223504 6.2223504) with tilt (-1.916121e-14 -2.6258695e-15 -5.5340764e-15) triclinic box = (-2.6496425e-06 -2.6496425e-06 -2.6489802e-06) to (6.223906 6.223906 6.2223504) with tilt (-1.916121e-14 -2.6258695e-15 -5.5340764e-15) triclinic box = (-2.6496425e-06 -2.6496425e-06 -2.6496425e-06) to (6.223906 6.223906 6.223906) with tilt (-1.916121e-14 -2.6258695e-15 -5.5340764e-15) triclinic box = (-2.6496425e-06 -2.6496425e-06 -2.6496425e-06) to (6.223906 6.223906 6.223906) with tilt (-1.9166001e-14 -2.6258695e-15 -5.5340764e-15) triclinic box = (-2.6496425e-06 -2.6496425e-06 -2.6496425e-06) to (6.223906 6.223906 6.223906) with tilt (-1.9166001e-14 -2.6265259e-15 -5.5340764e-15) triclinic box = (-2.6496425e-06 -2.6496425e-06 -2.6496425e-06) to (6.223906 6.223906 6.223906) with tilt (-1.9166001e-14 -2.6265259e-15 -5.5354599e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228258 estimated absolute RMS force accuracy = 1.6234827e-05 estimated relative force accuracy = 1.1274463e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017244254 -11.729727 783578.69 783578.73 783578.69 0.021880785 0.00031196582 -0.0019819304 -11.729727 783578.69 783578.73 783578.69 0.021880785 0.00031196582 -0.0019819304 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36652 ave 36652 max 36652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36652 Ave neighs/atom = 1832.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6503047e-06 -2.6496425e-06 -2.6496425e-06) to (6.2254615 6.223906 6.223906) with tilt (-1.9166001e-14 -2.6265259e-15 -5.5354599e-15) triclinic box = (-2.6503047e-06 -2.6503047e-06 -2.6496425e-06) to (6.2254615 6.2254615 6.223906) with tilt (-1.9166001e-14 -2.6265259e-15 -5.5354599e-15) triclinic box = (-2.6503047e-06 -2.6503047e-06 -2.6503047e-06) to (6.2254615 6.2254615 6.2254615) with tilt (-1.9166001e-14 -2.6265259e-15 -5.5354599e-15) triclinic box = (-2.6503047e-06 -2.6503047e-06 -2.6503047e-06) to (6.2254615 6.2254615 6.2254615) with tilt (-1.9170791e-14 -2.6265259e-15 -5.5354599e-15) triclinic box = (-2.6503047e-06 -2.6503047e-06 -2.6503047e-06) to (6.2254615 6.2254615 6.2254615) with tilt (-1.9170791e-14 -2.6271824e-15 -5.5354599e-15) triclinic box = (-2.6503047e-06 -2.6503047e-06 -2.6503047e-06) to (6.2254615 6.2254615 6.2254615) with tilt (-1.9170791e-14 -2.6271824e-15 -5.5368434e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228001 estimated absolute RMS force accuracy = 1.6233529e-05 estimated relative force accuracy = 1.1273562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017338676 -11.727372 782037.33 782037.3 782037.32 0.013106928 0.011287403 -0.019520012 -11.727372 782037.33 782037.3 782037.32 0.013106928 0.011287403 -0.019520012 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36652 ave 36652 max 36652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36652 Ave neighs/atom = 1832.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.650967e-06 -2.6503047e-06 -2.6503047e-06) to (6.2270171 6.2254615 6.2254615) with tilt (-1.9170791e-14 -2.6271824e-15 -5.5368434e-15) triclinic box = (-2.650967e-06 -2.650967e-06 -2.6503047e-06) to (6.2270171 6.2270171 6.2254615) with tilt (-1.9170791e-14 -2.6271824e-15 -5.5368434e-15) triclinic box = (-2.650967e-06 -2.650967e-06 -2.650967e-06) to (6.2270171 6.2270171 6.2270171) with tilt (-1.9170791e-14 -2.6271824e-15 -5.5368434e-15) triclinic box = (-2.650967e-06 -2.650967e-06 -2.650967e-06) to (6.2270171 6.2270171 6.2270171) with tilt (-1.9175581e-14 -2.6271824e-15 -5.5368434e-15) triclinic box = (-2.650967e-06 -2.650967e-06 -2.650967e-06) to (6.2270171 6.2270171 6.2270171) with tilt (-1.9175581e-14 -2.6278389e-15 -5.5368434e-15) triclinic box = (-2.650967e-06 -2.650967e-06 -2.650967e-06) to (6.2270171 6.2270171 6.2270171) with tilt (-1.9175581e-14 -2.6278389e-15 -5.538227e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18227744 estimated absolute RMS force accuracy = 1.6232233e-05 estimated relative force accuracy = 1.1272662e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017433585 -11.72501 780498.69 780498.67 780498.69 0.01407223 -0.011270985 -0.014679565 -11.72501 780498.69 780498.67 780498.69 0.01407223 -0.011270985 -0.014679565 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6516292e-06 -2.650967e-06 -2.650967e-06) to (6.2285727 6.2270171 6.2270171) with tilt (-1.9175581e-14 -2.6278389e-15 -5.538227e-15) triclinic box = (-2.6516292e-06 -2.6516292e-06 -2.650967e-06) to (6.2285727 6.2285727 6.2270171) with tilt (-1.9175581e-14 -2.6278389e-15 -5.538227e-15) triclinic box = (-2.6516292e-06 -2.6516292e-06 -2.6516292e-06) to (6.2285727 6.2285727 6.2285727) with tilt (-1.9175581e-14 -2.6278389e-15 -5.538227e-15) triclinic box = (-2.6516292e-06 -2.6516292e-06 -2.6516292e-06) to (6.2285727 6.2285727 6.2285727) with tilt (-1.9180372e-14 -2.6278389e-15 -5.538227e-15) triclinic box = (-2.6516292e-06 -2.6516292e-06 -2.6516292e-06) to (6.2285727 6.2285727 6.2285727) with tilt (-1.9180372e-14 -2.6284953e-15 -5.538227e-15) triclinic box = (-2.6516292e-06 -2.6516292e-06 -2.6516292e-06) to (6.2285727 6.2285727 6.2285727) with tilt (-1.9180372e-14 -2.6284953e-15 -5.5396105e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18227487 estimated absolute RMS force accuracy = 1.6230938e-05 estimated relative force accuracy = 1.1271762e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017516633 -11.722663 778962.64 778962.63 778962.63 0.015213658 0.019436372 -0.0046494451 -11.722663 778962.64 778962.63 778962.63 0.015213658 0.019436372 -0.0046494451 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6522915e-06 -2.6516292e-06 -2.6516292e-06) to (6.2301283 6.2285727 6.2285727) with tilt (-1.9180372e-14 -2.6284953e-15 -5.5396105e-15) triclinic box = (-2.6522915e-06 -2.6522915e-06 -2.6516292e-06) to (6.2301283 6.2301283 6.2285727) with tilt (-1.9180372e-14 -2.6284953e-15 -5.5396105e-15) triclinic box = (-2.6522915e-06 -2.6522915e-06 -2.6522915e-06) to (6.2301283 6.2301283 6.2301283) with tilt (-1.9180372e-14 -2.6284953e-15 -5.5396105e-15) triclinic box = (-2.6522915e-06 -2.6522915e-06 -2.6522915e-06) to (6.2301283 6.2301283 6.2301283) with tilt (-1.9185162e-14 -2.6284953e-15 -5.5396105e-15) triclinic box = (-2.6522915e-06 -2.6522915e-06 -2.6522915e-06) to (6.2301283 6.2301283 6.2301283) with tilt (-1.9185162e-14 -2.6291518e-15 -5.5396105e-15) triclinic box = (-2.6522915e-06 -2.6522915e-06 -2.6522915e-06) to (6.2301283 6.2301283 6.2301283) with tilt (-1.9185162e-14 -2.6291518e-15 -5.540994e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1822723 estimated absolute RMS force accuracy = 1.6229643e-05 estimated relative force accuracy = 1.1270864e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017609539 -11.720315 777430.51 777430.43 777430.49 0.0010699512 -0.0082060413 -0.0018957113 -11.720315 777430.51 777430.43 777430.49 0.0010699512 -0.0082060413 -0.0018957113 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6529537e-06 -2.6522915e-06 -2.6522915e-06) to (6.2316839 6.2301283 6.2301283) with tilt (-1.9185162e-14 -2.6291518e-15 -5.540994e-15) triclinic box = (-2.6529537e-06 -2.6529537e-06 -2.6522915e-06) to (6.2316839 6.2316839 6.2301283) with tilt (-1.9185162e-14 -2.6291518e-15 -5.540994e-15) triclinic box = (-2.6529537e-06 -2.6529537e-06 -2.6529537e-06) to (6.2316839 6.2316839 6.2316839) with tilt (-1.9185162e-14 -2.6291518e-15 -5.540994e-15) triclinic box = (-2.6529537e-06 -2.6529537e-06 -2.6529537e-06) to (6.2316839 6.2316839 6.2316839) with tilt (-1.9189952e-14 -2.6291518e-15 -5.540994e-15) triclinic box = (-2.6529537e-06 -2.6529537e-06 -2.6529537e-06) to (6.2316839 6.2316839 6.2316839) with tilt (-1.9189952e-14 -2.6298083e-15 -5.540994e-15) triclinic box = (-2.6529537e-06 -2.6529537e-06 -2.6529537e-06) to (6.2316839 6.2316839 6.2316839) with tilt (-1.9189952e-14 -2.6298083e-15 -5.5423775e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18226973 estimated absolute RMS force accuracy = 1.6228351e-05 estimated relative force accuracy = 1.1269966e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017710596 -11.717955 775901.55 775901.58 775901.56 0.016037912 0.026854012 0.004986471 -11.717955 775901.55 775901.58 775901.56 0.016037912 0.026854012 0.004986471 Loop time of 4.7e-07 on 1 procs for 0 steps with 20 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.653616e-06 -2.6529537e-06 -2.6529537e-06) to (6.2332395 6.2316839 6.2316839) with tilt (-1.9189952e-14 -2.6298083e-15 -5.5423775e-15) triclinic box = (-2.653616e-06 -2.653616e-06 -2.6529537e-06) to (6.2332395 6.2332395 6.2316839) with tilt (-1.9189952e-14 -2.6298083e-15 -5.5423775e-15) triclinic box = (-2.653616e-06 -2.653616e-06 -2.653616e-06) to (6.2332395 6.2332395 6.2332395) with tilt (-1.9189952e-14 -2.6298083e-15 -5.5423775e-15) triclinic box = (-2.653616e-06 -2.653616e-06 -2.653616e-06) to (6.2332395 6.2332395 6.2332395) with tilt (-1.9194742e-14 -2.6298083e-15 -5.5423775e-15) triclinic box = (-2.653616e-06 -2.653616e-06 -2.653616e-06) to (6.2332395 6.2332395 6.2332395) with tilt (-1.9194742e-14 -2.6304647e-15 -5.5423775e-15) triclinic box = (-2.653616e-06 -2.653616e-06 -2.653616e-06) to (6.2332395 6.2332395 6.2332395) with tilt (-1.9194742e-14 -2.6304647e-15 -5.543761e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18226716 estimated absolute RMS force accuracy = 1.6227059e-05 estimated relative force accuracy = 1.1269069e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017794256 -11.715601 774375.46 774375.47 774375.46 -0.0010338821 -0.0070448878 0.0056788585 -11.715601 774375.46 774375.47 774375.46 -0.0010338821 -0.0070448878 0.0056788585 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36532 ave 36532 max 36532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36532 Ave neighs/atom = 1826.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6542782e-06 -2.653616e-06 -2.653616e-06) to (6.2347951 6.2332395 6.2332395) with tilt (-1.9194742e-14 -2.6304647e-15 -5.543761e-15) triclinic box = (-2.6542782e-06 -2.6542782e-06 -2.653616e-06) to (6.2347951 6.2347951 6.2332395) with tilt (-1.9194742e-14 -2.6304647e-15 -5.543761e-15) triclinic box = (-2.6542782e-06 -2.6542782e-06 -2.6542782e-06) to (6.2347951 6.2347951 6.2347951) with tilt (-1.9194742e-14 -2.6304647e-15 -5.543761e-15) triclinic box = (-2.6542782e-06 -2.6542782e-06 -2.6542782e-06) to (6.2347951 6.2347951 6.2347951) with tilt (-1.9199533e-14 -2.6304647e-15 -5.543761e-15) triclinic box = (-2.6542782e-06 -2.6542782e-06 -2.6542782e-06) to (6.2347951 6.2347951 6.2347951) with tilt (-1.9199533e-14 -2.6311212e-15 -5.543761e-15) triclinic box = (-2.6542782e-06 -2.6542782e-06 -2.6542782e-06) to (6.2347951 6.2347951 6.2347951) with tilt (-1.9199533e-14 -2.6311212e-15 -5.5451445e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1822646 estimated absolute RMS force accuracy = 1.6225768e-05 estimated relative force accuracy = 1.1268172e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0017877298 -11.713258 772851.8 772851.79 772851.8 -0.023004841 0.0097774319 0.0079020729 -11.713258 772851.8 772851.79 772851.8 -0.023004841 0.0097774319 0.0079020729 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36508 ave 36508 max 36508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36508 Ave neighs/atom = 1825.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6549405e-06 -2.6542782e-06 -2.6542782e-06) to (6.2363507 6.2347951 6.2347951) with tilt (-1.9199533e-14 -2.6311212e-15 -5.5451445e-15) triclinic box = (-2.6549405e-06 -2.6549405e-06 -2.6542782e-06) to (6.2363507 6.2363507 6.2347951) with tilt (-1.9199533e-14 -2.6311212e-15 -5.5451445e-15) triclinic box = (-2.6549405e-06 -2.6549405e-06 -2.6549405e-06) to (6.2363507 6.2363507 6.2363507) with tilt (-1.9199533e-14 -2.6311212e-15 -5.5451445e-15) triclinic box = (-2.6549405e-06 -2.6549405e-06 -2.6549405e-06) to (6.2363507 6.2363507 6.2363507) with tilt (-1.9204323e-14 -2.6311212e-15 -5.5451445e-15) triclinic box = (-2.6549405e-06 -2.6549405e-06 -2.6549405e-06) to (6.2363507 6.2363507 6.2363507) with tilt (-1.9204323e-14 -2.6317777e-15 -5.5451445e-15) triclinic box = (-2.6549405e-06 -2.6549405e-06 -2.6549405e-06) to (6.2363507 6.2363507 6.2363507) with tilt (-1.9204323e-14 -2.6317777e-15 -5.5465281e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18226203 estimated absolute RMS force accuracy = 1.6224479e-05 estimated relative force accuracy = 1.1267277e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.001798138 -11.710887 771333.77 771333.81 771333.78 0.029610885 0.012034183 0.0033324826 -11.710887 771333.77 771333.81 771333.78 0.029610885 0.012034183 0.0033324826 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36508 ave 36508 max 36508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36508 Ave neighs/atom = 1825.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6556027e-06 -2.6549405e-06 -2.6549405e-06) to (6.2379062 6.2363507 6.2363507) with tilt (-1.9204323e-14 -2.6317777e-15 -5.5465281e-15) triclinic box = (-2.6556027e-06 -2.6556027e-06 -2.6549405e-06) to (6.2379062 6.2379062 6.2363507) with tilt (-1.9204323e-14 -2.6317777e-15 -5.5465281e-15) triclinic box = (-2.6556027e-06 -2.6556027e-06 -2.6556027e-06) to (6.2379062 6.2379062 6.2379062) with tilt (-1.9204323e-14 -2.6317777e-15 -5.5465281e-15) triclinic box = (-2.6556027e-06 -2.6556027e-06 -2.6556027e-06) to (6.2379062 6.2379062 6.2379062) with tilt (-1.9209113e-14 -2.6317777e-15 -5.5465281e-15) triclinic box = (-2.6556027e-06 -2.6556027e-06 -2.6556027e-06) to (6.2379062 6.2379062 6.2379062) with tilt (-1.9209113e-14 -2.6324341e-15 -5.5465281e-15) triclinic box = (-2.6556027e-06 -2.6556027e-06 -2.6556027e-06) to (6.2379062 6.2379062 6.2379062) with tilt (-1.9209113e-14 -2.6324341e-15 -5.5479116e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18225946 estimated absolute RMS force accuracy = 1.6223191e-05 estimated relative force accuracy = 1.1266382e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018064169 -11.708544 769816.73 769816.73 769816.73 -0.033512191 0.030797685 -0.015964687 -11.708544 769816.73 769816.73 769816.73 -0.033512191 0.030797685 -0.015964687 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.656265e-06 -2.6556027e-06 -2.6556027e-06) to (6.2394618 6.2379062 6.2379062) with tilt (-1.9209113e-14 -2.6324341e-15 -5.5479116e-15) triclinic box = (-2.656265e-06 -2.6562649e-06 -2.6556027e-06) to (6.2394618 6.2394618 6.2379062) with tilt (-1.9209113e-14 -2.6324341e-15 -5.5479116e-15) triclinic box = (-2.656265e-06 -2.6562649e-06 -2.6562649e-06) to (6.2394618 6.2394618 6.2394618) with tilt (-1.9209113e-14 -2.6324341e-15 -5.5479116e-15) triclinic box = (-2.656265e-06 -2.6562649e-06 -2.6562649e-06) to (6.2394618 6.2394618 6.2394618) with tilt (-1.9213904e-14 -2.6324341e-15 -5.5479116e-15) triclinic box = (-2.656265e-06 -2.6562649e-06 -2.6562649e-06) to (6.2394618 6.2394618 6.2394618) with tilt (-1.9213904e-14 -2.6330906e-15 -5.5479116e-15) triclinic box = (-2.656265e-06 -2.6562649e-06 -2.6562649e-06) to (6.2394618 6.2394618 6.2394618) with tilt (-1.9213904e-14 -2.6330906e-15 -5.5492951e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1822569 estimated absolute RMS force accuracy = 1.6221904e-05 estimated relative force accuracy = 1.1265489e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018159603 -11.706199 768300.31 768300.26 768300.31 0.030804815 0.015215568 -0.01372306 -11.706199 768300.31 768300.26 768300.31 0.030804815 0.015215568 -0.01372306 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6569272e-06 -2.6562649e-06 -2.6562649e-06) to (6.2410174 6.2394618 6.2394618) with tilt (-1.9213904e-14 -2.6330906e-15 -5.5492951e-15) triclinic box = (-2.6569272e-06 -2.6569272e-06 -2.6562649e-06) to (6.2410174 6.2410174 6.2394618) with tilt (-1.9213904e-14 -2.6330906e-15 -5.5492951e-15) triclinic box = (-2.6569272e-06 -2.6569272e-06 -2.6569272e-06) to (6.2410174 6.2410174 6.2410174) with tilt (-1.9213904e-14 -2.6330906e-15 -5.5492951e-15) triclinic box = (-2.6569272e-06 -2.6569272e-06 -2.6569272e-06) to (6.2410174 6.2410174 6.2410174) with tilt (-1.9218694e-14 -2.6330906e-15 -5.5492951e-15) triclinic box = (-2.6569272e-06 -2.6569272e-06 -2.6569272e-06) to (6.2410174 6.2410174 6.2410174) with tilt (-1.9218694e-14 -2.6337471e-15 -5.5492951e-15) triclinic box = (-2.6569272e-06 -2.6569272e-06 -2.6569272e-06) to (6.2410174 6.2410174 6.2410174) with tilt (-1.9218694e-14 -2.6337471e-15 -5.5506786e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18225433 estimated absolute RMS force accuracy = 1.6220618e-05 estimated relative force accuracy = 1.1264596e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.001824119 -11.70383 766791.7 766791.68 766791.66 0.0082527638 -0.02911273 0.0019142498 -11.70383 766791.7 766791.68 766791.66 0.0082527638 -0.02911273 0.0019142498 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6575894e-06 -2.6569272e-06 -2.6569272e-06) to (6.242573 6.2410174 6.2410174) with tilt (-1.9218694e-14 -2.6337471e-15 -5.5506786e-15) triclinic box = (-2.6575894e-06 -2.6575894e-06 -2.6569272e-06) to (6.242573 6.242573 6.2410174) with tilt (-1.9218694e-14 -2.6337471e-15 -5.5506786e-15) triclinic box = (-2.6575894e-06 -2.6575894e-06 -2.6575894e-06) to (6.242573 6.242573 6.242573) with tilt (-1.9218694e-14 -2.6337471e-15 -5.5506786e-15) triclinic box = (-2.6575894e-06 -2.6575894e-06 -2.6575894e-06) to (6.242573 6.242573 6.242573) with tilt (-1.9223484e-14 -2.6337471e-15 -5.5506786e-15) triclinic box = (-2.6575894e-06 -2.6575894e-06 -2.6575894e-06) to (6.242573 6.242573 6.242573) with tilt (-1.9223484e-14 -2.6344035e-15 -5.5506786e-15) triclinic box = (-2.6575894e-06 -2.6575894e-06 -2.6575894e-06) to (6.242573 6.242573 6.242573) with tilt (-1.9223484e-14 -2.6344035e-15 -5.5520621e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18225177 estimated absolute RMS force accuracy = 1.6219333e-05 estimated relative force accuracy = 1.1263704e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018344368 -11.701485 765284.6 765284.6 765284.57 -0.019797219 0.025676432 -0.0095008475 -11.701485 765284.6 765284.6 765284.57 -0.019797219 0.025676432 -0.0095008475 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6582517e-06 -2.6575894e-06 -2.6575894e-06) to (6.2441286 6.242573 6.242573) with tilt (-1.9223484e-14 -2.6344035e-15 -5.5520621e-15) triclinic box = (-2.6582517e-06 -2.6582517e-06 -2.6575894e-06) to (6.2441286 6.2441286 6.242573) with tilt (-1.9223484e-14 -2.6344035e-15 -5.5520621e-15) triclinic box = (-2.6582517e-06 -2.6582517e-06 -2.6582517e-06) to (6.2441286 6.2441286 6.2441286) with tilt (-1.9223484e-14 -2.6344035e-15 -5.5520621e-15) triclinic box = (-2.6582517e-06 -2.6582517e-06 -2.6582517e-06) to (6.2441286 6.2441286 6.2441286) with tilt (-1.9228275e-14 -2.6344035e-15 -5.5520621e-15) triclinic box = (-2.6582517e-06 -2.6582517e-06 -2.6582517e-06) to (6.2441286 6.2441286 6.2441286) with tilt (-1.9228275e-14 -2.63506e-15 -5.5520621e-15) triclinic box = (-2.6582517e-06 -2.6582517e-06 -2.6582517e-06) to (6.2441286 6.2441286 6.2441286) with tilt (-1.9228275e-14 -2.63506e-15 -5.5534457e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18224921 estimated absolute RMS force accuracy = 1.621805e-05 estimated relative force accuracy = 1.1262812e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018421423 -11.699135 763780.01 763780.07 763780.05 0.0035941601 -0.0032173383 0.00559396 -11.699135 763780.01 763780.07 763780.05 0.0035941601 -0.0032173383 0.00559396 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6589139e-06 -2.6582517e-06 -2.6582517e-06) to (6.2456842 6.2441286 6.2441286) with tilt (-1.9228275e-14 -2.63506e-15 -5.5534457e-15) triclinic box = (-2.6589139e-06 -2.6589139e-06 -2.6582517e-06) to (6.2456842 6.2456842 6.2441286) with tilt (-1.9228275e-14 -2.63506e-15 -5.5534457e-15) triclinic box = (-2.6589139e-06 -2.6589139e-06 -2.6589139e-06) to (6.2456842 6.2456842 6.2456842) with tilt (-1.9228275e-14 -2.63506e-15 -5.5534457e-15) triclinic box = (-2.6589139e-06 -2.6589139e-06 -2.6589139e-06) to (6.2456842 6.2456842 6.2456842) with tilt (-1.9233065e-14 -2.63506e-15 -5.5534457e-15) triclinic box = (-2.6589139e-06 -2.6589139e-06 -2.6589139e-06) to (6.2456842 6.2456842 6.2456842) with tilt (-1.9233065e-14 -2.6357165e-15 -5.5534457e-15) triclinic box = (-2.6589139e-06 -2.6589139e-06 -2.6589139e-06) to (6.2456842 6.2456842 6.2456842) with tilt (-1.9233065e-14 -2.6357165e-15 -5.5548292e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18224664 estimated absolute RMS force accuracy = 1.6216768e-05 estimated relative force accuracy = 1.1261922e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018524449 -11.696781 762279.08 762279.05 762279.07 0.0073937283 0.018953972 -0.01463485 -11.696781 762279.08 762279.05 762279.07 0.0073937283 0.018953972 -0.01463485 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6595762e-06 -2.6589139e-06 -2.6589139e-06) to (6.2472398 6.2456842 6.2456842) with tilt (-1.9233065e-14 -2.6357165e-15 -5.5548292e-15) triclinic box = (-2.6595762e-06 -2.6595762e-06 -2.6589139e-06) to (6.2472398 6.2472398 6.2456842) with tilt (-1.9233065e-14 -2.6357165e-15 -5.5548292e-15) triclinic box = (-2.6595762e-06 -2.6595762e-06 -2.6595762e-06) to (6.2472398 6.2472398 6.2472398) with tilt (-1.9233065e-14 -2.6357165e-15 -5.5548292e-15) triclinic box = (-2.6595762e-06 -2.6595762e-06 -2.6595762e-06) to (6.2472398 6.2472398 6.2472398) with tilt (-1.9237855e-14 -2.6357165e-15 -5.5548292e-15) triclinic box = (-2.6595762e-06 -2.6595762e-06 -2.6595762e-06) to (6.2472398 6.2472398 6.2472398) with tilt (-1.9237855e-14 -2.6363729e-15 -5.5548292e-15) triclinic box = (-2.6595762e-06 -2.6595762e-06 -2.6595762e-06) to (6.2472398 6.2472398 6.2472398) with tilt (-1.9237855e-14 -2.6363729e-15 -5.5562127e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18224408 estimated absolute RMS force accuracy = 1.6215487e-05 estimated relative force accuracy = 1.1261032e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018605269 -11.694422 760782.59 760782.56 760782.61 -0.0015896699 0.012429564 0.010328508 -11.694422 760782.59 760782.56 760782.61 -0.0015896699 0.012429564 0.010328508 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6602384e-06 -2.6595762e-06 -2.6595762e-06) to (6.2487954 6.2472398 6.2472398) with tilt (-1.9237855e-14 -2.6363729e-15 -5.5562127e-15) triclinic box = (-2.6602384e-06 -2.6602384e-06 -2.6595762e-06) to (6.2487954 6.2487954 6.2472398) with tilt (-1.9237855e-14 -2.6363729e-15 -5.5562127e-15) triclinic box = (-2.6602384e-06 -2.6602384e-06 -2.6602384e-06) to (6.2487954 6.2487954 6.2487954) with tilt (-1.9237855e-14 -2.6363729e-15 -5.5562127e-15) triclinic box = (-2.6602384e-06 -2.6602384e-06 -2.6602384e-06) to (6.2487954 6.2487954 6.2487954) with tilt (-1.9242645e-14 -2.6363729e-15 -5.5562127e-15) triclinic box = (-2.6602384e-06 -2.6602384e-06 -2.6602384e-06) to (6.2487954 6.2487954 6.2487954) with tilt (-1.9242645e-14 -2.6370294e-15 -5.5562127e-15) triclinic box = (-2.6602384e-06 -2.6602384e-06 -2.6602384e-06) to (6.2487954 6.2487954 6.2487954) with tilt (-1.9242645e-14 -2.6370294e-15 -5.5575962e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18224152 estimated absolute RMS force accuracy = 1.6214207e-05 estimated relative force accuracy = 1.1260143e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.001870735 -11.692078 759286.34 759286.32 759286.28 0.015382866 0.0057850088 -0.02018391 -11.692078 759286.34 759286.32 759286.28 0.015382866 0.0057850088 -0.02018391 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6609007e-06 -2.6602384e-06 -2.6602384e-06) to (6.2503509 6.2487954 6.2487954) with tilt (-1.9242645e-14 -2.6370294e-15 -5.5575962e-15) triclinic box = (-2.6609007e-06 -2.6609007e-06 -2.6602384e-06) to (6.2503509 6.2503509 6.2487954) with tilt (-1.9242645e-14 -2.6370294e-15 -5.5575962e-15) triclinic box = (-2.6609007e-06 -2.6609007e-06 -2.6609007e-06) to (6.2503509 6.2503509 6.2503509) with tilt (-1.9242645e-14 -2.6370294e-15 -5.5575962e-15) triclinic box = (-2.6609007e-06 -2.6609007e-06 -2.6609007e-06) to (6.2503509 6.2503509 6.2503509) with tilt (-1.9247436e-14 -2.6370294e-15 -5.5575962e-15) triclinic box = (-2.6609007e-06 -2.6609007e-06 -2.6609007e-06) to (6.2503509 6.2503509 6.2503509) with tilt (-1.9247436e-14 -2.6376859e-15 -5.5575962e-15) triclinic box = (-2.6609007e-06 -2.6609007e-06 -2.6609007e-06) to (6.2503509 6.2503509 6.2503509) with tilt (-1.9247436e-14 -2.6376859e-15 -5.5589797e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223896 estimated absolute RMS force accuracy = 1.6212928e-05 estimated relative force accuracy = 1.1259255e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018805173 -11.68973 757794.15 757794.15 757794.12 0.0061445831 -0.017315396 0.0063406716 -11.68973 757794.15 757794.15 757794.12 0.0061445831 -0.017315396 0.0063406716 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6615629e-06 -2.6609007e-06 -2.6609007e-06) to (6.2519065 6.2503509 6.2503509) with tilt (-1.9247436e-14 -2.6376859e-15 -5.5589797e-15) triclinic box = (-2.6615629e-06 -2.6615629e-06 -2.6609007e-06) to (6.2519065 6.2519065 6.2503509) with tilt (-1.9247436e-14 -2.6376859e-15 -5.5589797e-15) triclinic box = (-2.6615629e-06 -2.6615629e-06 -2.6615629e-06) to (6.2519065 6.2519065 6.2519065) with tilt (-1.9247436e-14 -2.6376859e-15 -5.5589797e-15) triclinic box = (-2.6615629e-06 -2.6615629e-06 -2.6615629e-06) to (6.2519065 6.2519065 6.2519065) with tilt (-1.9252226e-14 -2.6376859e-15 -5.5589797e-15) triclinic box = (-2.6615629e-06 -2.6615629e-06 -2.6615629e-06) to (6.2519065 6.2519065 6.2519065) with tilt (-1.9252226e-14 -2.6383423e-15 -5.5589797e-15) triclinic box = (-2.6615629e-06 -2.6615629e-06 -2.6615629e-06) to (6.2519065 6.2519065 6.2519065) with tilt (-1.9252226e-14 -2.6383423e-15 -5.5603633e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1822364 estimated absolute RMS force accuracy = 1.621165e-05 estimated relative force accuracy = 1.1258368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018896628 -11.687368 756306.54 756306.5 756306.51 -0.011379059 0.018628183 4.9917207e-07 -11.687368 756306.54 756306.5 756306.51 -0.011379059 0.018628183 4.9917207e-07 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6622252e-06 -2.6615629e-06 -2.6615629e-06) to (6.2534621 6.2519065 6.2519065) with tilt (-1.9252226e-14 -2.6383423e-15 -5.5603633e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6615629e-06) to (6.2534621 6.2534621 6.2519065) with tilt (-1.9252226e-14 -2.6383423e-15 -5.5603633e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9252226e-14 -2.6383423e-15 -5.5603633e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6383423e-15 -5.5603633e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5603633e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223384 estimated absolute RMS force accuracy = 1.6210374e-05 estimated relative force accuracy = 1.1257482e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 983 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0.0018980187 -11.685011 754822.35 754822.31 754822.3 0.0024652819 0.0013162374 -0.0044100154 -11.685011 754822.35 754822.31 754822.3 0.0024652819 0.0013162374 -0.0044100154 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 754822.32072643120773 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223384 estimated absolute RMS force accuracy = 1.6210374e-05 estimated relative force accuracy = 1.1257482e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 983 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 983 0 -11.685011 754822.35 754822.31 754822.3 0.0024652819 0.0013162374 -0.0044100154 -11.685011 754822.35 754822.31 754822.3 0.0024652819 0.0013162374 -0.0044100154 984 0 -11.685011 754822.35 754822.31 754822.3 0.0024652814 0.0013162383 -0.0044100145 -11.685011 754822.35 754822.31 754822.3 0.0024652814 0.0013162383 -0.0044100145 Loop time of 0.0251843 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6850109311003 -11.6850109311003 -11.6850109311003 Force two-norm initial, final = 199.55246 199.55246 Force max component initial, final = 115.21167 115.21167 Final line search alpha, max atom move = 3.3110337e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021764 | 0.021764 | 0.021764 | 0.0 | 86.42 Bond | 5.62e-06 | 5.62e-06 | 5.62e-06 | 0.0 | 0.02 Kspace | 9.571e-05 | 9.571e-05 | 9.571e-05 | 0.0 | 0.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014156 | 0.0014156 | 0.0014156 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.637e-06 | 3.637e-06 | 3.637e-06 | 0.0 | 0.01 Other | | 0.001899 | | | 7.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223384 estimated absolute RMS force accuracy = 1.6210374e-05 estimated relative force accuracy = 1.1257482e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 984 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 984 0.0018980187 -11.685011 754822.28 754822.25 754822.24 0.0024644685 0.0013159312 -0.0044123 -11.685011 754822.28 754822.25 754822.24 0.0024644685 0.0013159312 -0.0044123 1000 0.0018811614 -11.685011 754822.39 754822.4 754822.37 0.010697751 -0.012557081 0.0035235303 -11.685011 754822.39 754822.4 754822.37 0.010697751 -0.012557081 0.0035235303 1010 0.0017131993 -11.685011 754822.61 754822.64 754822.63 0.026265184 0.0012366954 -0.015727754 -11.685011 754822.61 754822.64 754822.63 0.026265184 0.0012366954 -0.015727754 Loop time of 0.0321771 on 1 procs for 26 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6850109311003 -11.6850111092504 -11.6850109588443 Force two-norm initial, final = 0.011030261 0.0099558806 Force max component initial, final = 0.0018980187 0.0017131993 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029856 | 0.029856 | 0.029856 | 0.0 | 92.79 Bond | 6.713e-06 | 6.713e-06 | 6.713e-06 | 0.0 | 0.02 Kspace | 0.0001318 | 0.0001318 | 0.0001318 | 0.0 | 0.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019842 | 0.0019842 | 0.0019842 | 0.0 | 6.17 Output | 2.0178e-05 | 2.0178e-05 | 2.0178e-05 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001786 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 50 =========================== Changing box ... triclinic box = (-2.648914e-06 -2.6622251e-06 -2.6622251e-06) to (6.2221948 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.648914e-06 -2.648914e-06 -2.6622251e-06) to (6.2221948 6.2221948 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.648914e-06 -2.648914e-06 -2.648914e-06) to (6.2221948 6.2221948 6.2221948) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.648914e-06 -2.648914e-06 -2.648914e-06) to (6.2221948 6.2221948 6.2221948) with tilt (-1.9160731e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.648914e-06 -2.648914e-06 -2.648914e-06) to (6.2221948 6.2221948 6.2221948) with tilt (-1.9160731e-14 -2.6258038e-15 -5.5617468e-15) triclinic box = (-2.648914e-06 -2.648914e-06 -2.648914e-06) to (6.2221948 6.2221948 6.2221948) with tilt (-1.9160731e-14 -2.6258038e-15 -5.533938e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228541 estimated absolute RMS force accuracy = 1.6236256e-05 estimated relative force accuracy = 1.1275456e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0015350497 -11.732309 785280.49 785280.44 785280.44 0.0089449994 0.017405615 -0.018472595 -11.732309 785280.49 785280.44 785280.44 0.0089449994 0.017405615 -0.018472595 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36820 ave 36820 max 36820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36820 Ave neighs/atom = 1841 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6495796e-06 -2.648914e-06 -2.648914e-06) to (6.2237582 6.2221948 6.2221948) with tilt (-1.9160731e-14 -2.6258038e-15 -5.533938e-15) triclinic box = (-2.6495796e-06 -2.6495796e-06 -2.648914e-06) to (6.2237582 6.2237582 6.2221948) with tilt (-1.9160731e-14 -2.6258038e-15 -5.533938e-15) triclinic box = (-2.6495796e-06 -2.6495796e-06 -2.6495796e-06) to (6.2237582 6.2237582 6.2237582) with tilt (-1.9160731e-14 -2.6258038e-15 -5.533938e-15) triclinic box = (-2.6495796e-06 -2.6495796e-06 -2.6495796e-06) to (6.2237582 6.2237582 6.2237582) with tilt (-1.9165546e-14 -2.6258038e-15 -5.533938e-15) triclinic box = (-2.6495796e-06 -2.6495796e-06 -2.6495796e-06) to (6.2237582 6.2237582 6.2237582) with tilt (-1.9165546e-14 -2.6264636e-15 -5.533938e-15) triclinic box = (-2.6495796e-06 -2.6495796e-06 -2.6495796e-06) to (6.2237582 6.2237582 6.2237582) with tilt (-1.9165546e-14 -2.6264636e-15 -5.5353285e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228282 estimated absolute RMS force accuracy = 1.623495e-05 estimated relative force accuracy = 1.1274549e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0015437198 -11.72995 783726.7 783726.69 783726.71 0.0088218925 -0.0044893995 0.0058665306 -11.72995 783726.7 783726.69 783726.71 0.0088218925 -0.0044893995 0.0058665306 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36652 ave 36652 max 36652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36652 Ave neighs/atom = 1832.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6502451e-06 -2.6495796e-06 -2.6495796e-06) to (6.2253215 6.2237582 6.2237582) with tilt (-1.9165546e-14 -2.6264636e-15 -5.5353285e-15) triclinic box = (-2.6502451e-06 -2.6502451e-06 -2.6495796e-06) to (6.2253215 6.2253215 6.2237582) with tilt (-1.9165546e-14 -2.6264636e-15 -5.5353285e-15) triclinic box = (-2.6502451e-06 -2.6502451e-06 -2.6502451e-06) to (6.2253215 6.2253215 6.2253215) with tilt (-1.9165546e-14 -2.6264636e-15 -5.5353285e-15) triclinic box = (-2.6502451e-06 -2.6502451e-06 -2.6502451e-06) to (6.2253215 6.2253215 6.2253215) with tilt (-1.917036e-14 -2.6264636e-15 -5.5353285e-15) triclinic box = (-2.6502451e-06 -2.6502451e-06 -2.6502451e-06) to (6.2253215 6.2253215 6.2253215) with tilt (-1.917036e-14 -2.6271233e-15 -5.5353285e-15) triclinic box = (-2.6502451e-06 -2.6502451e-06 -2.6502451e-06) to (6.2253215 6.2253215 6.2253215) with tilt (-1.917036e-14 -2.6271233e-15 -5.5367189e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18228024 estimated absolute RMS force accuracy = 1.6233646e-05 estimated relative force accuracy = 1.1273643e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0015518796 -11.727586 782176.03 782176.05 782176.04 0.024460877 0.017015494 0.0091430262 -11.727586 782176.03 782176.05 782176.04 0.024460877 0.017015494 0.0091430262 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36652 ave 36652 max 36652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36652 Ave neighs/atom = 1832.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6509107e-06 -2.6502451e-06 -2.6502451e-06) to (6.2268849 6.2253215 6.2253215) with tilt (-1.917036e-14 -2.6271233e-15 -5.5367189e-15) triclinic box = (-2.6509107e-06 -2.6509107e-06 -2.6502451e-06) to (6.2268849 6.2268849 6.2253215) with tilt (-1.917036e-14 -2.6271233e-15 -5.5367189e-15) triclinic box = (-2.6509107e-06 -2.6509107e-06 -2.6509107e-06) to (6.2268849 6.2268849 6.2268849) with tilt (-1.917036e-14 -2.6271233e-15 -5.5367189e-15) triclinic box = (-2.6509107e-06 -2.6509107e-06 -2.6509107e-06) to (6.2268849 6.2268849 6.2268849) with tilt (-1.9175174e-14 -2.6271233e-15 -5.5367189e-15) triclinic box = (-2.6509107e-06 -2.6509107e-06 -2.6509107e-06) to (6.2268849 6.2268849 6.2268849) with tilt (-1.9175174e-14 -2.6277831e-15 -5.5367189e-15) triclinic box = (-2.6509107e-06 -2.6509107e-06 -2.6509107e-06) to (6.2268849 6.2268849 6.2268849) with tilt (-1.9175174e-14 -2.6277831e-15 -5.5381094e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18227765 estimated absolute RMS force accuracy = 1.6232343e-05 estimated relative force accuracy = 1.1272738e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0015611291 -11.72521 780629.76 780629.71 780629.77 -0.00022476321 0.0028658729 -0.0097442071 -11.72521 780629.76 780629.71 780629.77 -0.00022476321 0.0028658729 -0.0097442071 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6515763e-06 -2.6509107e-06 -2.6509107e-06) to (6.2284483 6.2268849 6.2268849) with tilt (-1.9175174e-14 -2.6277831e-15 -5.5381094e-15) triclinic box = (-2.6515763e-06 -2.6515762e-06 -2.6509107e-06) to (6.2284483 6.2284483 6.2268849) with tilt (-1.9175174e-14 -2.6277831e-15 -5.5381094e-15) triclinic box = (-2.6515763e-06 -2.6515762e-06 -2.6515762e-06) to (6.2284483 6.2284483 6.2284483) with tilt (-1.9175174e-14 -2.6277831e-15 -5.5381094e-15) triclinic box = (-2.6515763e-06 -2.6515762e-06 -2.6515762e-06) to (6.2284483 6.2284483 6.2284483) with tilt (-1.9179988e-14 -2.6277831e-15 -5.5381094e-15) triclinic box = (-2.6515763e-06 -2.6515762e-06 -2.6515762e-06) to (6.2284483 6.2284483 6.2284483) with tilt (-1.9179988e-14 -2.6284428e-15 -5.5381094e-15) triclinic box = (-2.6515763e-06 -2.6515762e-06 -2.6515762e-06) to (6.2284483 6.2284483 6.2284483) with tilt (-1.9179988e-14 -2.6284428e-15 -5.5394998e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18227507 estimated absolute RMS force accuracy = 1.6231041e-05 estimated relative force accuracy = 1.1271834e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0015694043 -11.722851 779085.63 779085.61 779085.61 -0.0061697357 -0.0022500474 0.0031737528 -11.722851 779085.63 779085.61 779085.61 -0.0061697357 -0.0022500474 0.0031737528 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6522418e-06 -2.6515762e-06 -2.6515762e-06) to (6.2300116 6.2284483 6.2284483) with tilt (-1.9179988e-14 -2.6284428e-15 -5.5394998e-15) triclinic box = (-2.6522418e-06 -2.6522418e-06 -2.6515762e-06) to (6.2300116 6.2300116 6.2284483) with tilt (-1.9179988e-14 -2.6284428e-15 -5.5394998e-15) triclinic box = (-2.6522418e-06 -2.6522418e-06 -2.6522418e-06) to (6.2300116 6.2300116 6.2300116) with tilt (-1.9179988e-14 -2.6284428e-15 -5.5394998e-15) triclinic box = (-2.6522418e-06 -2.6522418e-06 -2.6522418e-06) to (6.2300116 6.2300116 6.2300116) with tilt (-1.9184803e-14 -2.6284428e-15 -5.5394998e-15) triclinic box = (-2.6522418e-06 -2.6522418e-06 -2.6522418e-06) to (6.2300116 6.2300116 6.2300116) with tilt (-1.9184803e-14 -2.6291026e-15 -5.5394998e-15) triclinic box = (-2.6522418e-06 -2.6522418e-06 -2.6522418e-06) to (6.2300116 6.2300116 6.2300116) with tilt (-1.9184803e-14 -2.6291026e-15 -5.5408902e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18227249 estimated absolute RMS force accuracy = 1.622974e-05 estimated relative force accuracy = 1.1270931e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0015784879 -11.720492 777545.45 777545.44 777545.46 -0.01505573 0.016906897 0.0071470578 -11.720492 777545.45 777545.44 777545.46 -0.01505573 0.016906897 0.0071470578 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6529074e-06 -2.6522418e-06 -2.6522418e-06) to (6.231575 6.2300116 6.2300116) with tilt (-1.9184803e-14 -2.6291026e-15 -5.5408902e-15) triclinic box = (-2.6529074e-06 -2.6529074e-06 -2.6522418e-06) to (6.231575 6.231575 6.2300116) with tilt (-1.9184803e-14 -2.6291026e-15 -5.5408902e-15) triclinic box = (-2.6529074e-06 -2.6529074e-06 -2.6529074e-06) to (6.231575 6.231575 6.231575) with tilt (-1.9184803e-14 -2.6291026e-15 -5.5408902e-15) triclinic box = (-2.6529074e-06 -2.6529074e-06 -2.6529074e-06) to (6.231575 6.231575 6.231575) with tilt (-1.9189617e-14 -2.6291026e-15 -5.5408902e-15) triclinic box = (-2.6529074e-06 -2.6529074e-06 -2.6529074e-06) to (6.231575 6.231575 6.231575) with tilt (-1.9189617e-14 -2.6297623e-15 -5.5408902e-15) triclinic box = (-2.6529074e-06 -2.6529074e-06 -2.6529074e-06) to (6.231575 6.231575 6.231575) with tilt (-1.9189617e-14 -2.6297623e-15 -5.5422807e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18226991 estimated absolute RMS force accuracy = 1.6228441e-05 estimated relative force accuracy = 1.1270029e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0015886814 -11.718121 776008.71 776008.67 776008.7 0.0015395511 0.0079360858 0.010459112 -11.718121 776008.71 776008.67 776008.7 0.0015395511 0.0079360858 0.010459112 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6535729e-06 -2.6529074e-06 -2.6529074e-06) to (6.2331384 6.231575 6.231575) with tilt (-1.9189617e-14 -2.6297623e-15 -5.5422807e-15) triclinic box = (-2.6535729e-06 -2.6535729e-06 -2.6529074e-06) to (6.2331384 6.2331384 6.231575) with tilt (-1.9189617e-14 -2.6297623e-15 -5.5422807e-15) triclinic box = (-2.6535729e-06 -2.6535729e-06 -2.6535729e-06) to (6.2331384 6.2331384 6.2331384) with tilt (-1.9189617e-14 -2.6297623e-15 -5.5422807e-15) triclinic box = (-2.6535729e-06 -2.6535729e-06 -2.6535729e-06) to (6.2331384 6.2331384 6.2331384) with tilt (-1.9194431e-14 -2.6297623e-15 -5.5422807e-15) triclinic box = (-2.6535729e-06 -2.6535729e-06 -2.6535729e-06) to (6.2331384 6.2331384 6.2331384) with tilt (-1.9194431e-14 -2.6304221e-15 -5.5422807e-15) triclinic box = (-2.6535729e-06 -2.6535729e-06 -2.6535729e-06) to (6.2331384 6.2331384 6.2331384) with tilt (-1.9194431e-14 -2.6304221e-15 -5.5436711e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18226733 estimated absolute RMS force accuracy = 1.6227143e-05 estimated relative force accuracy = 1.1269127e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0015972768 -11.715753 774474.84 774474.82 774474.82 0.031922976 -0.00961116 -0.016208517 -11.715753 774474.84 774474.82 774474.82 0.031922976 -0.00961116 -0.016208517 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36556 ave 36556 max 36556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36556 Ave neighs/atom = 1827.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6542385e-06 -2.6535729e-06 -2.6535729e-06) to (6.2347017 6.2331384 6.2331384) with tilt (-1.9194431e-14 -2.6304221e-15 -5.5436711e-15) triclinic box = (-2.6542385e-06 -2.6542385e-06 -2.6535729e-06) to (6.2347017 6.2347017 6.2331384) with tilt (-1.9194431e-14 -2.6304221e-15 -5.5436711e-15) triclinic box = (-2.6542385e-06 -2.6542385e-06 -2.6542385e-06) to (6.2347017 6.2347017 6.2347017) with tilt (-1.9194431e-14 -2.6304221e-15 -5.5436711e-15) triclinic box = (-2.6542385e-06 -2.6542385e-06 -2.6542385e-06) to (6.2347017 6.2347017 6.2347017) with tilt (-1.9199245e-14 -2.6304221e-15 -5.5436711e-15) triclinic box = (-2.6542385e-06 -2.6542385e-06 -2.6542385e-06) to (6.2347017 6.2347017 6.2347017) with tilt (-1.9199245e-14 -2.6310818e-15 -5.5436711e-15) triclinic box = (-2.6542385e-06 -2.6542385e-06 -2.6542385e-06) to (6.2347017 6.2347017 6.2347017) with tilt (-1.9199245e-14 -2.6310818e-15 -5.5450615e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18226475 estimated absolute RMS force accuracy = 1.6225846e-05 estimated relative force accuracy = 1.1268226e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016045536 -11.713399 772943.52 772943.5 772943.5 0.022837256 0.0071269217 -0.00054448364 -11.713399 772943.52 772943.5 772943.5 0.022837256 0.0071269217 -0.00054448364 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36508 ave 36508 max 36508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36508 Ave neighs/atom = 1825.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.654904e-06 -2.6542385e-06 -2.6542385e-06) to (6.2362651 6.2347017 6.2347017) with tilt (-1.9199245e-14 -2.6310818e-15 -5.5450615e-15) triclinic box = (-2.654904e-06 -2.654904e-06 -2.6542385e-06) to (6.2362651 6.2362651 6.2347017) with tilt (-1.9199245e-14 -2.6310818e-15 -5.5450615e-15) triclinic box = (-2.654904e-06 -2.654904e-06 -2.654904e-06) to (6.2362651 6.2362651 6.2362651) with tilt (-1.9199245e-14 -2.6310818e-15 -5.5450615e-15) triclinic box = (-2.654904e-06 -2.654904e-06 -2.654904e-06) to (6.2362651 6.2362651 6.2362651) with tilt (-1.920406e-14 -2.6310818e-15 -5.5450615e-15) triclinic box = (-2.654904e-06 -2.654904e-06 -2.654904e-06) to (6.2362651 6.2362651 6.2362651) with tilt (-1.920406e-14 -2.6317416e-15 -5.5450615e-15) triclinic box = (-2.654904e-06 -2.654904e-06 -2.654904e-06) to (6.2362651 6.2362651 6.2362651) with tilt (-1.920406e-14 -2.6317416e-15 -5.546452e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18226217 estimated absolute RMS force accuracy = 1.622455e-05 estimated relative force accuracy = 1.1267326e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016156898 -11.711019 771417.41 771417.39 771417.4 -0.020778695 0.020373758 -0.024583869 -11.711019 771417.41 771417.39 771417.4 -0.020778695 0.020373758 -0.024583869 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36508 ave 36508 max 36508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36508 Ave neighs/atom = 1825.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6555696e-06 -2.654904e-06 -2.654904e-06) to (6.2378285 6.2362651 6.2362651) with tilt (-1.920406e-14 -2.6317416e-15 -5.546452e-15) triclinic box = (-2.6555696e-06 -2.6555696e-06 -2.654904e-06) to (6.2378285 6.2378285 6.2362651) with tilt (-1.920406e-14 -2.6317416e-15 -5.546452e-15) triclinic box = (-2.6555696e-06 -2.6555696e-06 -2.6555696e-06) to (6.2378285 6.2378285 6.2378285) with tilt (-1.920406e-14 -2.6317416e-15 -5.546452e-15) triclinic box = (-2.6555696e-06 -2.6555696e-06 -2.6555696e-06) to (6.2378285 6.2378285 6.2378285) with tilt (-1.9208874e-14 -2.6317416e-15 -5.546452e-15) triclinic box = (-2.6555696e-06 -2.6555696e-06 -2.6555696e-06) to (6.2378285 6.2378285 6.2378285) with tilt (-1.9208874e-14 -2.6324013e-15 -5.546452e-15) triclinic box = (-2.6555696e-06 -2.6555696e-06 -2.6555696e-06) to (6.2378285 6.2378285 6.2378285) with tilt (-1.9208874e-14 -2.6324013e-15 -5.5478424e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18225959 estimated absolute RMS force accuracy = 1.6223255e-05 estimated relative force accuracy = 1.1266427e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016235465 -11.70866 769892.9 769892.89 769892.85 0.0078142662 0.0072722553 -0.0099962839 -11.70866 769892.9 769892.89 769892.85 0.0078142662 0.0072722553 -0.0099962839 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6562352e-06 -2.6555696e-06 -2.6555696e-06) to (6.2393918 6.2378285 6.2378285) with tilt (-1.9208874e-14 -2.6324013e-15 -5.5478424e-15) triclinic box = (-2.6562352e-06 -2.6562351e-06 -2.6555696e-06) to (6.2393918 6.2393918 6.2378285) with tilt (-1.9208874e-14 -2.6324013e-15 -5.5478424e-15) triclinic box = (-2.6562352e-06 -2.6562351e-06 -2.6562351e-06) to (6.2393918 6.2393918 6.2393918) with tilt (-1.9208874e-14 -2.6324013e-15 -5.5478424e-15) triclinic box = (-2.6562352e-06 -2.6562351e-06 -2.6562351e-06) to (6.2393918 6.2393918 6.2393918) with tilt (-1.9213688e-14 -2.6324013e-15 -5.5478424e-15) triclinic box = (-2.6562352e-06 -2.6562351e-06 -2.6562351e-06) to (6.2393918 6.2393918 6.2393918) with tilt (-1.9213688e-14 -2.6330611e-15 -5.5478424e-15) triclinic box = (-2.6562352e-06 -2.6562351e-06 -2.6562351e-06) to (6.2393918 6.2393918 6.2393918) with tilt (-1.9213688e-14 -2.6330611e-15 -5.5492328e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18225701 estimated absolute RMS force accuracy = 1.6221962e-05 estimated relative force accuracy = 1.1265529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016313805 -11.706306 768367.83 768367.81 768367.8 0.0088731007 0.01625979 0.0041210902 -11.706306 768367.83 768367.81 768367.8 0.0088731007 0.01625979 0.0041210902 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6569007e-06 -2.6562351e-06 -2.6562351e-06) to (6.2409552 6.2393918 6.2393918) with tilt (-1.9213688e-14 -2.6330611e-15 -5.5492328e-15) triclinic box = (-2.6569007e-06 -2.6569007e-06 -2.6562351e-06) to (6.2409552 6.2409552 6.2393918) with tilt (-1.9213688e-14 -2.6330611e-15 -5.5492328e-15) triclinic box = (-2.6569007e-06 -2.6569007e-06 -2.6569007e-06) to (6.2409552 6.2409552 6.2409552) with tilt (-1.9213688e-14 -2.6330611e-15 -5.5492328e-15) triclinic box = (-2.6569007e-06 -2.6569007e-06 -2.6569007e-06) to (6.2409552 6.2409552 6.2409552) with tilt (-1.9218502e-14 -2.6330611e-15 -5.5492328e-15) triclinic box = (-2.6569007e-06 -2.6569007e-06 -2.6569007e-06) to (6.2409552 6.2409552 6.2409552) with tilt (-1.9218502e-14 -2.6337208e-15 -5.5492328e-15) triclinic box = (-2.6569007e-06 -2.6569007e-06 -2.6569007e-06) to (6.2409552 6.2409552 6.2409552) with tilt (-1.9218502e-14 -2.6337208e-15 -5.5506233e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18225444 estimated absolute RMS force accuracy = 1.6220669e-05 estimated relative force accuracy = 1.1264631e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016408524 -11.703925 766852.4 766852.38 766852.37 -0.0018038791 0.00089721735 -0.0094056489 -11.703925 766852.4 766852.38 766852.37 -0.0018038791 0.00089721735 -0.0094056489 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6575663e-06 -2.6569007e-06 -2.6569007e-06) to (6.2425186 6.2409552 6.2409552) with tilt (-1.9218502e-14 -2.6337208e-15 -5.5506233e-15) triclinic box = (-2.6575663e-06 -2.6575663e-06 -2.6569007e-06) to (6.2425186 6.2425186 6.2409552) with tilt (-1.9218502e-14 -2.6337208e-15 -5.5506233e-15) triclinic box = (-2.6575663e-06 -2.6575663e-06 -2.6575663e-06) to (6.2425186 6.2425186 6.2425186) with tilt (-1.9218502e-14 -2.6337208e-15 -5.5506233e-15) triclinic box = (-2.6575663e-06 -2.6575663e-06 -2.6575663e-06) to (6.2425186 6.2425186 6.2425186) with tilt (-1.9223317e-14 -2.6337208e-15 -5.5506233e-15) triclinic box = (-2.6575663e-06 -2.6575663e-06 -2.6575663e-06) to (6.2425186 6.2425186 6.2425186) with tilt (-1.9223317e-14 -2.6343806e-15 -5.5506233e-15) triclinic box = (-2.6575663e-06 -2.6575663e-06 -2.6575663e-06) to (6.2425186 6.2425186 6.2425186) with tilt (-1.9223317e-14 -2.6343806e-15 -5.5520137e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18225186 estimated absolute RMS force accuracy = 1.6219378e-05 estimated relative force accuracy = 1.1263735e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016506444 -11.701567 765337.58 765337.58 765337.6 -0.012874594 -0.002647089 0.01492608 -11.701567 765337.58 765337.58 765337.6 -0.012874594 -0.002647089 0.01492608 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6582318e-06 -2.6575663e-06 -2.6575663e-06) to (6.2440819 6.2425186 6.2425186) with tilt (-1.9223317e-14 -2.6343806e-15 -5.5520137e-15) triclinic box = (-2.6582318e-06 -2.6582318e-06 -2.6575663e-06) to (6.2440819 6.2440819 6.2425186) with tilt (-1.9223317e-14 -2.6343806e-15 -5.5520137e-15) triclinic box = (-2.6582318e-06 -2.6582318e-06 -2.6582318e-06) to (6.2440819 6.2440819 6.2440819) with tilt (-1.9223317e-14 -2.6343806e-15 -5.5520137e-15) triclinic box = (-2.6582318e-06 -2.6582318e-06 -2.6582318e-06) to (6.2440819 6.2440819 6.2440819) with tilt (-1.9228131e-14 -2.6343806e-15 -5.5520137e-15) triclinic box = (-2.6582318e-06 -2.6582318e-06 -2.6582318e-06) to (6.2440819 6.2440819 6.2440819) with tilt (-1.9228131e-14 -2.6350403e-15 -5.5520137e-15) triclinic box = (-2.6582318e-06 -2.6582318e-06 -2.6582318e-06) to (6.2440819 6.2440819 6.2440819) with tilt (-1.9228131e-14 -2.6350403e-15 -5.5534042e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18224928 estimated absolute RMS force accuracy = 1.6218088e-05 estimated relative force accuracy = 1.1262839e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016584383 -11.699204 763825.48 763825.46 763825.5 0.0006453631 0.020693024 0.0074447449 -11.699204 763825.48 763825.46 763825.5 0.0006453631 0.020693024 0.0074447449 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6588974e-06 -2.6582318e-06 -2.6582318e-06) to (6.2456453 6.2440819 6.2440819) with tilt (-1.9228131e-14 -2.6350403e-15 -5.5534042e-15) triclinic box = (-2.6588974e-06 -2.6588974e-06 -2.6582318e-06) to (6.2456453 6.2456453 6.2440819) with tilt (-1.9228131e-14 -2.6350403e-15 -5.5534042e-15) triclinic box = (-2.6588974e-06 -2.6588974e-06 -2.6588974e-06) to (6.2456453 6.2456453 6.2456453) with tilt (-1.9228131e-14 -2.6350403e-15 -5.5534042e-15) triclinic box = (-2.6588974e-06 -2.6588974e-06 -2.6588974e-06) to (6.2456453 6.2456453 6.2456453) with tilt (-1.9232945e-14 -2.6350403e-15 -5.5534042e-15) triclinic box = (-2.6588974e-06 -2.6588974e-06 -2.6588974e-06) to (6.2456453 6.2456453 6.2456453) with tilt (-1.9232945e-14 -2.6357001e-15 -5.5534042e-15) triclinic box = (-2.6588974e-06 -2.6588974e-06 -2.6588974e-06) to (6.2456453 6.2456453 6.2456453) with tilt (-1.9232945e-14 -2.6357001e-15 -5.5547946e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18224671 estimated absolute RMS force accuracy = 1.62168e-05 estimated relative force accuracy = 1.1261944e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016684161 -11.696841 762316.95 762316.91 762316.91 0.0034619256 -0.016403001 0.010473291 -11.696841 762316.95 762316.91 762316.91 0.0034619256 -0.016403001 0.010473291 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6595629e-06 -2.6588974e-06 -2.6588974e-06) to (6.2472087 6.2456453 6.2456453) with tilt (-1.9232945e-14 -2.6357001e-15 -5.5547946e-15) triclinic box = (-2.6595629e-06 -2.6595629e-06 -2.6588974e-06) to (6.2472087 6.2472087 6.2456453) with tilt (-1.9232945e-14 -2.6357001e-15 -5.5547946e-15) triclinic box = (-2.6595629e-06 -2.6595629e-06 -2.6595629e-06) to (6.2472087 6.2472087 6.2472087) with tilt (-1.9232945e-14 -2.6357001e-15 -5.5547946e-15) triclinic box = (-2.6595629e-06 -2.6595629e-06 -2.6595629e-06) to (6.2472087 6.2472087 6.2472087) with tilt (-1.9237759e-14 -2.6357001e-15 -5.5547946e-15) triclinic box = (-2.6595629e-06 -2.6595629e-06 -2.6595629e-06) to (6.2472087 6.2472087 6.2472087) with tilt (-1.9237759e-14 -2.6363598e-15 -5.5547946e-15) triclinic box = (-2.6595629e-06 -2.6595629e-06 -2.6595629e-06) to (6.2472087 6.2472087 6.2472087) with tilt (-1.9237759e-14 -2.6363598e-15 -5.556185e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18224413 estimated absolute RMS force accuracy = 1.6215512e-05 estimated relative force accuracy = 1.126105e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016770137 -11.694469 760812.78 760812.78 760812.79 -0.0052995152 -0.014418824 0.00069806671 -11.694469 760812.78 760812.78 760812.79 -0.0052995152 -0.014418824 0.00069806671 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6602285e-06 -2.6595629e-06 -2.6595629e-06) to (6.248772 6.2472087 6.2472087) with tilt (-1.9237759e-14 -2.6363598e-15 -5.556185e-15) triclinic box = (-2.6602285e-06 -2.6602285e-06 -2.6595629e-06) to (6.248772 6.248772 6.2472087) with tilt (-1.9237759e-14 -2.6363598e-15 -5.556185e-15) triclinic box = (-2.6602285e-06 -2.6602285e-06 -2.6602285e-06) to (6.248772 6.248772 6.248772) with tilt (-1.9237759e-14 -2.6363598e-15 -5.556185e-15) triclinic box = (-2.6602285e-06 -2.6602285e-06 -2.6602285e-06) to (6.248772 6.248772 6.248772) with tilt (-1.9242574e-14 -2.6363598e-15 -5.556185e-15) triclinic box = (-2.6602285e-06 -2.6602285e-06 -2.6602285e-06) to (6.248772 6.248772 6.248772) with tilt (-1.9242574e-14 -2.6370196e-15 -5.556185e-15) triclinic box = (-2.6602285e-06 -2.6602285e-06 -2.6602285e-06) to (6.248772 6.248772 6.248772) with tilt (-1.9242574e-14 -2.6370196e-15 -5.5575755e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18224156 estimated absolute RMS force accuracy = 1.6214226e-05 estimated relative force accuracy = 1.1260157e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.00168692 -11.692111 759309.17 759309.26 759309.22 -0.0051706065 -0.022303636 0.002801156 -11.692111 759309.17 759309.26 759309.22 -0.0051706065 -0.022303636 0.002801156 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36412 ave 36412 max 36412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36412 Ave neighs/atom = 1820.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.660894e-06 -2.6602285e-06 -2.6602285e-06) to (6.2503354 6.248772 6.248772) with tilt (-1.9242574e-14 -2.6370196e-15 -5.5575755e-15) triclinic box = (-2.660894e-06 -2.660894e-06 -2.6602285e-06) to (6.2503354 6.2503354 6.248772) with tilt (-1.9242574e-14 -2.6370196e-15 -5.5575755e-15) triclinic box = (-2.660894e-06 -2.660894e-06 -2.660894e-06) to (6.2503354 6.2503354 6.2503354) with tilt (-1.9242574e-14 -2.6370196e-15 -5.5575755e-15) triclinic box = (-2.660894e-06 -2.660894e-06 -2.660894e-06) to (6.2503354 6.2503354 6.2503354) with tilt (-1.9247388e-14 -2.6370196e-15 -5.5575755e-15) triclinic box = (-2.660894e-06 -2.660894e-06 -2.660894e-06) to (6.2503354 6.2503354 6.2503354) with tilt (-1.9247388e-14 -2.6376793e-15 -5.5575755e-15) triclinic box = (-2.660894e-06 -2.660894e-06 -2.660894e-06) to (6.2503354 6.2503354 6.2503354) with tilt (-1.9247388e-14 -2.6376793e-15 -5.5589659e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223898 estimated absolute RMS force accuracy = 1.6212941e-05 estimated relative force accuracy = 1.1259264e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0016965858 -11.689754 757809.27 757809.28 757809.23 0.0056182147 0.036432662 0.0099315227 -11.689754 757809.27 757809.28 757809.23 0.0056182147 0.036432662 0.0099315227 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6615596e-06 -2.660894e-06 -2.660894e-06) to (6.2518988 6.2503354 6.2503354) with tilt (-1.9247388e-14 -2.6376793e-15 -5.5589659e-15) triclinic box = (-2.6615596e-06 -2.6615596e-06 -2.660894e-06) to (6.2518988 6.2518988 6.2503354) with tilt (-1.9247388e-14 -2.6376793e-15 -5.5589659e-15) triclinic box = (-2.6615596e-06 -2.6615596e-06 -2.6615596e-06) to (6.2518988 6.2518988 6.2518988) with tilt (-1.9247388e-14 -2.6376793e-15 -5.5589659e-15) triclinic box = (-2.6615596e-06 -2.6615596e-06 -2.6615596e-06) to (6.2518988 6.2518988 6.2518988) with tilt (-1.9252202e-14 -2.6376793e-15 -5.5589659e-15) triclinic box = (-2.6615596e-06 -2.6615596e-06 -2.6615596e-06) to (6.2518988 6.2518988 6.2518988) with tilt (-1.9252202e-14 -2.6383391e-15 -5.5589659e-15) triclinic box = (-2.6615596e-06 -2.6615596e-06 -2.6615596e-06) to (6.2518988 6.2518988 6.2518988) with tilt (-1.9252202e-14 -2.6383391e-15 -5.5603563e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223641 estimated absolute RMS force accuracy = 1.6211657e-05 estimated relative force accuracy = 1.1258372e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017050303 -11.68738 756314.39 756314.4 756314.39 0.011700601 0.023565883 -0.0084571873 -11.68738 756314.39 756314.4 756314.39 0.011700601 0.023565883 -0.0084571873 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6622252e-06 -2.6615596e-06 -2.6615596e-06) to (6.2534621 6.2518988 6.2518988) with tilt (-1.9252202e-14 -2.6383391e-15 -5.5603563e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6615596e-06) to (6.2534621 6.2534621 6.2518988) with tilt (-1.9252202e-14 -2.6383391e-15 -5.5603563e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9252202e-14 -2.6383391e-15 -5.5603563e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6383391e-15 -5.5603563e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5603563e-15) triclinic box = (-2.6622252e-06 -2.6622251e-06 -2.6622251e-06) to (6.2534621 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223384 estimated absolute RMS force accuracy = 1.6210374e-05 estimated relative force accuracy = 1.1257482e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017130911 -11.685011 754822.61 754822.64 754822.63 0.026265184 0.0012365191 -0.015727932 -11.685011 754822.61 754822.64 754822.63 0.026265184 0.0012365191 -0.015727932 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6628907e-06 -2.6622251e-06 -2.6622251e-06) to (6.2550255 6.2534621 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6628907e-06 -2.6628907e-06 -2.6622251e-06) to (6.2550255 6.2550255 6.2534621) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6628907e-06 -2.6628907e-06 -2.6628907e-06) to (6.2550255 6.2550255 6.2550255) with tilt (-1.9257016e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6628907e-06 -2.6628907e-06 -2.6628907e-06) to (6.2550255 6.2550255 6.2550255) with tilt (-1.9261831e-14 -2.6389988e-15 -5.5617468e-15) triclinic box = (-2.6628907e-06 -2.6628907e-06 -2.6628907e-06) to (6.2550255 6.2550255 6.2550255) with tilt (-1.9261831e-14 -2.6396586e-15 -5.5617468e-15) triclinic box = (-2.6628907e-06 -2.6628907e-06 -2.6628907e-06) to (6.2550255 6.2550255 6.2550255) with tilt (-1.9261831e-14 -2.6396586e-15 -5.5631372e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223127 estimated absolute RMS force accuracy = 1.6209092e-05 estimated relative force accuracy = 1.1256592e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017234591 -11.682661 753330.4 753330.42 753330.37 0.0030786175 -0.0021575859 0.017720703 -11.682661 753330.4 753330.42 753330.37 0.0030786175 -0.0021575859 0.017720703 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6635563e-06 -2.6628907e-06 -2.6628907e-06) to (6.2565888 6.2550255 6.2550255) with tilt (-1.9261831e-14 -2.6396586e-15 -5.5631372e-15) triclinic box = (-2.6635563e-06 -2.6635563e-06 -2.6628907e-06) to (6.2565888 6.2565888 6.2550255) with tilt (-1.9261831e-14 -2.6396586e-15 -5.5631372e-15) triclinic box = (-2.6635563e-06 -2.6635563e-06 -2.6635563e-06) to (6.2565888 6.2565888 6.2565888) with tilt (-1.9261831e-14 -2.6396586e-15 -5.5631372e-15) triclinic box = (-2.6635563e-06 -2.6635563e-06 -2.6635563e-06) to (6.2565888 6.2565888 6.2565888) with tilt (-1.9266645e-14 -2.6396586e-15 -5.5631372e-15) triclinic box = (-2.6635563e-06 -2.6635563e-06 -2.6635563e-06) to (6.2565888 6.2565888 6.2565888) with tilt (-1.9266645e-14 -2.6403183e-15 -5.5631372e-15) triclinic box = (-2.6635563e-06 -2.6635563e-06 -2.6635563e-06) to (6.2565888 6.2565888 6.2565888) with tilt (-1.9266645e-14 -2.6403183e-15 -5.5645277e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1822287 estimated absolute RMS force accuracy = 1.6207812e-05 estimated relative force accuracy = 1.1255702e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017329888 -11.680293 751844.4 751844.36 751844.4 0.012488882 0.0073914401 0.0056737764 -11.680293 751844.4 751844.36 751844.4 0.012488882 0.0073914401 0.0056737764 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6642218e-06 -2.6635563e-06 -2.6635563e-06) to (6.2581522 6.2565888 6.2565888) with tilt (-1.9266645e-14 -2.6403183e-15 -5.5645277e-15) triclinic box = (-2.6642218e-06 -2.6642218e-06 -2.6635563e-06) to (6.2581522 6.2581522 6.2565888) with tilt (-1.9266645e-14 -2.6403183e-15 -5.5645277e-15) triclinic box = (-2.6642218e-06 -2.6642218e-06 -2.6642218e-06) to (6.2581522 6.2581522 6.2581522) with tilt (-1.9266645e-14 -2.6403183e-15 -5.5645277e-15) triclinic box = (-2.6642218e-06 -2.6642218e-06 -2.6642218e-06) to (6.2581522 6.2581522 6.2581522) with tilt (-1.9271459e-14 -2.6403183e-15 -5.5645277e-15) triclinic box = (-2.6642218e-06 -2.6642218e-06 -2.6642218e-06) to (6.2581522 6.2581522 6.2581522) with tilt (-1.9271459e-14 -2.6409781e-15 -5.5645277e-15) triclinic box = (-2.6642218e-06 -2.6642218e-06 -2.6642218e-06) to (6.2581522 6.2581522 6.2581522) with tilt (-1.9271459e-14 -2.6409781e-15 -5.5659181e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18222612 estimated absolute RMS force accuracy = 1.6206533e-05 estimated relative force accuracy = 1.1254814e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017411179 -11.677923 750361.79 750361.8 750361.79 -0.015377371 -0.010213168 -0.013824879 -11.677923 750361.79 750361.8 750361.79 -0.015377371 -0.010213168 -0.013824879 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6648874e-06 -2.6642218e-06 -2.6642218e-06) to (6.2597156 6.2581522 6.2581522) with tilt (-1.9271459e-14 -2.6409781e-15 -5.5659181e-15) triclinic box = (-2.6648874e-06 -2.6648874e-06 -2.6642218e-06) to (6.2597156 6.2597156 6.2581522) with tilt (-1.9271459e-14 -2.6409781e-15 -5.5659181e-15) triclinic box = (-2.6648874e-06 -2.6648874e-06 -2.6648874e-06) to (6.2597156 6.2597156 6.2597156) with tilt (-1.9271459e-14 -2.6409781e-15 -5.5659181e-15) triclinic box = (-2.6648874e-06 -2.6648874e-06 -2.6648874e-06) to (6.2597156 6.2597156 6.2597156) with tilt (-1.9276273e-14 -2.6409781e-15 -5.5659181e-15) triclinic box = (-2.6648874e-06 -2.6648874e-06 -2.6648874e-06) to (6.2597156 6.2597156 6.2597156) with tilt (-1.9276273e-14 -2.6416378e-15 -5.5659181e-15) triclinic box = (-2.6648874e-06 -2.6648874e-06 -2.6648874e-06) to (6.2597156 6.2597156 6.2597156) with tilt (-1.9276273e-14 -2.6416378e-15 -5.5673085e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18222355 estimated absolute RMS force accuracy = 1.6205255e-05 estimated relative force accuracy = 1.1253926e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017493498 -11.675564 748881.27 748881.23 748881.25 -0.011033054 0.012172682 -0.011203501 -11.675564 748881.27 748881.23 748881.25 -0.011033054 0.012172682 -0.011203501 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6655529e-06 -2.6648874e-06 -2.6648874e-06) to (6.2612789 6.2597156 6.2597156) with tilt (-1.9276273e-14 -2.6416378e-15 -5.5673085e-15) triclinic box = (-2.6655529e-06 -2.6655529e-06 -2.6648874e-06) to (6.2612789 6.2612789 6.2597156) with tilt (-1.9276273e-14 -2.6416378e-15 -5.5673085e-15) triclinic box = (-2.6655529e-06 -2.6655529e-06 -2.6655529e-06) to (6.2612789 6.2612789 6.2612789) with tilt (-1.9276273e-14 -2.6416378e-15 -5.5673085e-15) triclinic box = (-2.6655529e-06 -2.6655529e-06 -2.6655529e-06) to (6.2612789 6.2612789 6.2612789) with tilt (-1.9281088e-14 -2.6416378e-15 -5.5673085e-15) triclinic box = (-2.6655529e-06 -2.6655529e-06 -2.6655529e-06) to (6.2612789 6.2612789 6.2612789) with tilt (-1.9281088e-14 -2.6422976e-15 -5.5673085e-15) triclinic box = (-2.6655529e-06 -2.6655529e-06 -2.6655529e-06) to (6.2612789 6.2612789 6.2612789) with tilt (-1.9281088e-14 -2.6422976e-15 -5.568699e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18222099 estimated absolute RMS force accuracy = 1.6203978e-05 estimated relative force accuracy = 1.125304e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017590958 -11.673204 747403.48 747403.48 747403.48 0.010256958 0.00033584836 -0.0012307622 -11.673204 747403.48 747403.48 747403.48 0.010256958 0.00033584836 -0.0012307622 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6662185e-06 -2.6655529e-06 -2.6655529e-06) to (6.2628423 6.2612789 6.2612789) with tilt (-1.9281088e-14 -2.6422976e-15 -5.568699e-15) triclinic box = (-2.6662185e-06 -2.6662185e-06 -2.6655529e-06) to (6.2628423 6.2628423 6.2612789) with tilt (-1.9281088e-14 -2.6422976e-15 -5.568699e-15) triclinic box = (-2.6662185e-06 -2.6662185e-06 -2.6662185e-06) to (6.2628423 6.2628423 6.2628423) with tilt (-1.9281088e-14 -2.6422976e-15 -5.568699e-15) triclinic box = (-2.6662185e-06 -2.6662185e-06 -2.6662185e-06) to (6.2628423 6.2628423 6.2628423) with tilt (-1.9285902e-14 -2.6422976e-15 -5.568699e-15) triclinic box = (-2.6662185e-06 -2.6662185e-06 -2.6662185e-06) to (6.2628423 6.2628423 6.2628423) with tilt (-1.9285902e-14 -2.6429573e-15 -5.568699e-15) triclinic box = (-2.6662185e-06 -2.6662185e-06 -2.6662185e-06) to (6.2628423 6.2628423 6.2628423) with tilt (-1.9285902e-14 -2.6429573e-15 -5.5700894e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18221842 estimated absolute RMS force accuracy = 1.6202702e-05 estimated relative force accuracy = 1.1252154e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017682738 -11.670835 745929.71 745929.65 745929.66 0.00038172589 -0.0070821911 0.013539761 -11.670835 745929.71 745929.65 745929.66 0.00038172589 -0.0070821911 0.013539761 Loop time of 3.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36028 ave 36028 max 36028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36028 Ave neighs/atom = 1801.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6668841e-06 -2.6662185e-06 -2.6662185e-06) to (6.2644057 6.2628423 6.2628423) with tilt (-1.9285902e-14 -2.6429573e-15 -5.5700894e-15) triclinic box = (-2.6668841e-06 -2.666884e-06 -2.6662185e-06) to (6.2644057 6.2644057 6.2628423) with tilt (-1.9285902e-14 -2.6429573e-15 -5.5700894e-15) triclinic box = (-2.6668841e-06 -2.666884e-06 -2.666884e-06) to (6.2644057 6.2644057 6.2644057) with tilt (-1.9285902e-14 -2.6429573e-15 -5.5700894e-15) triclinic box = (-2.6668841e-06 -2.666884e-06 -2.666884e-06) to (6.2644057 6.2644057 6.2644057) with tilt (-1.9290716e-14 -2.6429573e-15 -5.5700894e-15) triclinic box = (-2.6668841e-06 -2.666884e-06 -2.666884e-06) to (6.2644057 6.2644057 6.2644057) with tilt (-1.9290716e-14 -2.6436171e-15 -5.5700894e-15) triclinic box = (-2.6668841e-06 -2.666884e-06 -2.666884e-06) to (6.2644057 6.2644057 6.2644057) with tilt (-1.9290716e-14 -2.6436171e-15 -5.5714798e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18221585 estimated absolute RMS force accuracy = 1.6201427e-05 estimated relative force accuracy = 1.1251269e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017755065 -11.668473 744458.73 744458.74 744458.74 0.0067708557 0.0094411517 0.014470002 -11.668473 744458.73 744458.74 744458.74 0.0067708557 0.0094411517 0.014470002 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36028 ave 36028 max 36028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36028 Ave neighs/atom = 1801.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6675496e-06 -2.666884e-06 -2.666884e-06) to (6.265969 6.2644057 6.2644057) with tilt (-1.9290716e-14 -2.6436171e-15 -5.5714798e-15) triclinic box = (-2.6675496e-06 -2.6675496e-06 -2.666884e-06) to (6.265969 6.265969 6.2644057) with tilt (-1.9290716e-14 -2.6436171e-15 -5.5714798e-15) triclinic box = (-2.6675496e-06 -2.6675496e-06 -2.6675496e-06) to (6.265969 6.265969 6.265969) with tilt (-1.9290716e-14 -2.6436171e-15 -5.5714798e-15) triclinic box = (-2.6675496e-06 -2.6675496e-06 -2.6675496e-06) to (6.265969 6.265969 6.265969) with tilt (-1.929553e-14 -2.6436171e-15 -5.5714798e-15) triclinic box = (-2.6675496e-06 -2.6675496e-06 -2.6675496e-06) to (6.265969 6.265969 6.265969) with tilt (-1.929553e-14 -2.6442768e-15 -5.5714798e-15) triclinic box = (-2.6675496e-06 -2.6675496e-06 -2.6675496e-06) to (6.265969 6.265969 6.265969) with tilt (-1.929553e-14 -2.6442768e-15 -5.5728703e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18221328 estimated absolute RMS force accuracy = 1.6200154e-05 estimated relative force accuracy = 1.1250384e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017860393 -11.666107 742993.26 742993.24 742993.26 0.016821541 0.0075872312 -0.01249214 -11.666107 742993.26 742993.24 742993.26 0.016821541 0.0075872312 -0.01249214 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36028 ave 36028 max 36028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36028 Ave neighs/atom = 1801.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6682152e-06 -2.6675496e-06 -2.6675496e-06) to (6.2675324 6.265969 6.265969) with tilt (-1.929553e-14 -2.6442768e-15 -5.5728703e-15) triclinic box = (-2.6682152e-06 -2.6682152e-06 -2.6675496e-06) to (6.2675324 6.2675324 6.265969) with tilt (-1.929553e-14 -2.6442768e-15 -5.5728703e-15) triclinic box = (-2.6682152e-06 -2.6682152e-06 -2.6682152e-06) to (6.2675324 6.2675324 6.2675324) with tilt (-1.929553e-14 -2.6442768e-15 -5.5728703e-15) triclinic box = (-2.6682152e-06 -2.6682152e-06 -2.6682152e-06) to (6.2675324 6.2675324 6.2675324) with tilt (-1.9300345e-14 -2.6442768e-15 -5.5728703e-15) triclinic box = (-2.6682152e-06 -2.6682152e-06 -2.6682152e-06) to (6.2675324 6.2675324 6.2675324) with tilt (-1.9300345e-14 -2.6449366e-15 -5.5728703e-15) triclinic box = (-2.6682152e-06 -2.6682152e-06 -2.6682152e-06) to (6.2675324 6.2675324 6.2675324) with tilt (-1.9300345e-14 -2.6449366e-15 -5.5742607e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18221071 estimated absolute RMS force accuracy = 1.6198882e-05 estimated relative force accuracy = 1.1249501e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0017949242 -11.663745 741528.05 741528.06 741528.05 -0.0020685737 0.026426224 -0.0069104514 -11.663745 741528.05 741528.06 741528.05 -0.0020685737 0.026426224 -0.0069104514 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6688807e-06 -2.6682152e-06 -2.6682152e-06) to (6.2690958 6.2675324 6.2675324) with tilt (-1.9300345e-14 -2.6449366e-15 -5.5742607e-15) triclinic box = (-2.6688807e-06 -2.6688807e-06 -2.6682152e-06) to (6.2690958 6.2690958 6.2675324) with tilt (-1.9300345e-14 -2.6449366e-15 -5.5742607e-15) triclinic box = (-2.6688807e-06 -2.6688807e-06 -2.6688807e-06) to (6.2690958 6.2690958 6.2690958) with tilt (-1.9300345e-14 -2.6449366e-15 -5.5742607e-15) triclinic box = (-2.6688807e-06 -2.6688807e-06 -2.6688807e-06) to (6.2690958 6.2690958 6.2690958) with tilt (-1.9305159e-14 -2.6449366e-15 -5.5742607e-15) triclinic box = (-2.6688807e-06 -2.6688807e-06 -2.6688807e-06) to (6.2690958 6.2690958 6.2690958) with tilt (-1.9305159e-14 -2.6455963e-15 -5.5742607e-15) triclinic box = (-2.6688807e-06 -2.6688807e-06 -2.6688807e-06) to (6.2690958 6.2690958 6.2690958) with tilt (-1.9305159e-14 -2.6455963e-15 -5.5756511e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18220815 estimated absolute RMS force accuracy = 1.6197611e-05 estimated relative force accuracy = 1.1248618e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018031079 -11.661387 740065.6 740065.61 740065.59 0.020664044 -0.0010946815 -0.012259049 -11.661387 740065.6 740065.61 740065.59 0.020664044 -0.0010946815 -0.012259049 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6695463e-06 -2.6688807e-06 -2.6688807e-06) to (6.2706591 6.2690958 6.2690958) with tilt (-1.9305159e-14 -2.6455963e-15 -5.5756511e-15) triclinic box = (-2.6695463e-06 -2.6695463e-06 -2.6688807e-06) to (6.2706591 6.2706591 6.2690958) with tilt (-1.9305159e-14 -2.6455963e-15 -5.5756511e-15) triclinic box = (-2.6695463e-06 -2.6695463e-06 -2.6695463e-06) to (6.2706591 6.2706591 6.2706591) with tilt (-1.9305159e-14 -2.6455963e-15 -5.5756511e-15) triclinic box = (-2.6695463e-06 -2.6695463e-06 -2.6695463e-06) to (6.2706591 6.2706591 6.2706591) with tilt (-1.9309973e-14 -2.6455963e-15 -5.5756511e-15) triclinic box = (-2.6695463e-06 -2.6695463e-06 -2.6695463e-06) to (6.2706591 6.2706591 6.2706591) with tilt (-1.9309973e-14 -2.6462561e-15 -5.5756511e-15) triclinic box = (-2.6695463e-06 -2.6695463e-06 -2.6695463e-06) to (6.2706591 6.2706591 6.2706591) with tilt (-1.9309973e-14 -2.6462561e-15 -5.5770416e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18220558 estimated absolute RMS force accuracy = 1.6196341e-05 estimated relative force accuracy = 1.1247736e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018130117 -11.659016 738607.82 738607.8 738607.79 0.0094519944 -0.0019842857 -0.033820597 -11.659016 738607.82 738607.8 738607.79 0.0094519944 -0.0019842857 -0.033820597 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6702118e-06 -2.6695463e-06 -2.6695463e-06) to (6.2722225 6.2706591 6.2706591) with tilt (-1.9309973e-14 -2.6462561e-15 -5.5770416e-15) triclinic box = (-2.6702118e-06 -2.6702118e-06 -2.6695463e-06) to (6.2722225 6.2722225 6.2706591) with tilt (-1.9309973e-14 -2.6462561e-15 -5.5770416e-15) triclinic box = (-2.6702118e-06 -2.6702118e-06 -2.6702118e-06) to (6.2722225 6.2722225 6.2722225) with tilt (-1.9309973e-14 -2.6462561e-15 -5.5770416e-15) triclinic box = (-2.6702118e-06 -2.6702118e-06 -2.6702118e-06) to (6.2722225 6.2722225 6.2722225) with tilt (-1.9314787e-14 -2.6462561e-15 -5.5770416e-15) triclinic box = (-2.6702118e-06 -2.6702118e-06 -2.6702118e-06) to (6.2722225 6.2722225 6.2722225) with tilt (-1.9314787e-14 -2.6469158e-15 -5.5770416e-15) triclinic box = (-2.6702118e-06 -2.6702118e-06 -2.6702118e-06) to (6.2722225 6.2722225 6.2722225) with tilt (-1.9314787e-14 -2.6469158e-15 -5.578432e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18220302 estimated absolute RMS force accuracy = 1.6195072e-05 estimated relative force accuracy = 1.1246855e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018210458 -11.656655 737151.84 737151.83 737151.85 0.0063419596 -0.0069081756 0.0035333198 -11.656655 737151.84 737151.83 737151.85 0.0063419596 -0.0069081756 0.0035333198 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6708774e-06 -2.6702118e-06 -2.6702118e-06) to (6.2737859 6.2722225 6.2722225) with tilt (-1.9314787e-14 -2.6469158e-15 -5.578432e-15) triclinic box = (-2.6708774e-06 -2.6708774e-06 -2.6702118e-06) to (6.2737859 6.2737859 6.2722225) with tilt (-1.9314787e-14 -2.6469158e-15 -5.578432e-15) triclinic box = (-2.6708774e-06 -2.6708774e-06 -2.6708774e-06) to (6.2737859 6.2737859 6.2737859) with tilt (-1.9314787e-14 -2.6469158e-15 -5.578432e-15) triclinic box = (-2.6708774e-06 -2.6708774e-06 -2.6708774e-06) to (6.2737859 6.2737859 6.2737859) with tilt (-1.9319602e-14 -2.6469158e-15 -5.578432e-15) triclinic box = (-2.6708774e-06 -2.6708774e-06 -2.6708774e-06) to (6.2737859 6.2737859 6.2737859) with tilt (-1.9319602e-14 -2.6475756e-15 -5.578432e-15) triclinic box = (-2.6708774e-06 -2.6708774e-06 -2.6708774e-06) to (6.2737859 6.2737859 6.2737859) with tilt (-1.9319602e-14 -2.6475756e-15 -5.5798225e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18220045 estimated absolute RMS force accuracy = 1.6193805e-05 estimated relative force accuracy = 1.1245975e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018299686 -11.654298 735700.43 735700.44 735700.46 0.0078233092 0.025953941 0.0052469898 -11.654298 735700.43 735700.44 735700.46 0.0078233092 0.025953941 0.0052469898 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6715429e-06 -2.6708774e-06 -2.6708774e-06) to (6.2753492 6.2737859 6.2737859) with tilt (-1.9319602e-14 -2.6475756e-15 -5.5798225e-15) triclinic box = (-2.6715429e-06 -2.6715429e-06 -2.6708774e-06) to (6.2753492 6.2753492 6.2737859) with tilt (-1.9319602e-14 -2.6475756e-15 -5.5798225e-15) triclinic box = (-2.6715429e-06 -2.6715429e-06 -2.6715429e-06) to (6.2753492 6.2753492 6.2753492) with tilt (-1.9319602e-14 -2.6475756e-15 -5.5798225e-15) triclinic box = (-2.6715429e-06 -2.6715429e-06 -2.6715429e-06) to (6.2753492 6.2753492 6.2753492) with tilt (-1.9324416e-14 -2.6475756e-15 -5.5798225e-15) triclinic box = (-2.6715429e-06 -2.6715429e-06 -2.6715429e-06) to (6.2753492 6.2753492 6.2753492) with tilt (-1.9324416e-14 -2.6482353e-15 -5.5798225e-15) triclinic box = (-2.6715429e-06 -2.6715429e-06 -2.6715429e-06) to (6.2753492 6.2753492 6.2753492) with tilt (-1.9324416e-14 -2.6482353e-15 -5.5812129e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18219789 estimated absolute RMS force accuracy = 1.6192538e-05 estimated relative force accuracy = 1.1245095e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018395123 -11.651938 734250.55 734250.48 734250.49 -0.0064193994 0.023878839 0.015493265 -11.651938 734250.55 734250.48 734250.49 -0.0064193994 0.023878839 0.015493265 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6722085e-06 -2.6715429e-06 -2.6715429e-06) to (6.2769126 6.2753492 6.2753492) with tilt (-1.9324416e-14 -2.6482353e-15 -5.5812129e-15) triclinic box = (-2.6722085e-06 -2.6722085e-06 -2.6715429e-06) to (6.2769126 6.2769126 6.2753492) with tilt (-1.9324416e-14 -2.6482353e-15 -5.5812129e-15) triclinic box = (-2.6722085e-06 -2.6722085e-06 -2.6722085e-06) to (6.2769126 6.2769126 6.2769126) with tilt (-1.9324416e-14 -2.6482353e-15 -5.5812129e-15) triclinic box = (-2.6722085e-06 -2.6722085e-06 -2.6722085e-06) to (6.2769126 6.2769126 6.2769126) with tilt (-1.932923e-14 -2.6482353e-15 -5.5812129e-15) triclinic box = (-2.6722085e-06 -2.6722085e-06 -2.6722085e-06) to (6.2769126 6.2769126 6.2769126) with tilt (-1.932923e-14 -2.6488951e-15 -5.5812129e-15) triclinic box = (-2.6722085e-06 -2.6722085e-06 -2.6722085e-06) to (6.2769126 6.2769126 6.2769126) with tilt (-1.932923e-14 -2.6488951e-15 -5.5826033e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18219532 estimated absolute RMS force accuracy = 1.6191273e-05 estimated relative force accuracy = 1.1244217e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.00184729 -11.649562 732805.26 732805.21 732805.23 0.018026008 0.0085157365 0.019153853 -11.649562 732805.26 732805.21 732805.23 0.018026008 0.0085157365 0.019153853 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6728741e-06 -2.6722085e-06 -2.6722085e-06) to (6.278476 6.2769126 6.2769126) with tilt (-1.932923e-14 -2.6488951e-15 -5.5826033e-15) triclinic box = (-2.6728741e-06 -2.6728741e-06 -2.6722085e-06) to (6.278476 6.278476 6.2769126) with tilt (-1.932923e-14 -2.6488951e-15 -5.5826033e-15) triclinic box = (-2.6728741e-06 -2.6728741e-06 -2.672874e-06) to (6.278476 6.278476 6.278476) with tilt (-1.932923e-14 -2.6488951e-15 -5.5826033e-15) triclinic box = (-2.6728741e-06 -2.6728741e-06 -2.672874e-06) to (6.278476 6.278476 6.278476) with tilt (-1.9334044e-14 -2.6488951e-15 -5.5826033e-15) triclinic box = (-2.6728741e-06 -2.6728741e-06 -2.672874e-06) to (6.278476 6.278476 6.278476) with tilt (-1.9334044e-14 -2.6495548e-15 -5.5826033e-15) triclinic box = (-2.6728741e-06 -2.6728741e-06 -2.672874e-06) to (6.278476 6.278476 6.278476) with tilt (-1.9334044e-14 -2.6495548e-15 -5.5839938e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18219276 estimated absolute RMS force accuracy = 1.6190009e-05 estimated relative force accuracy = 1.1243339e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018563216 -11.647206 731360.96 731361.02 731361 0.0030367319 -0.0013307367 -0.010895866 -11.647206 731360.96 731361.02 731361 0.0030367319 -0.0013307367 -0.010895866 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6735396e-06 -2.6728741e-06 -2.672874e-06) to (6.2800393 6.278476 6.278476) with tilt (-1.9334044e-14 -2.6495548e-15 -5.5839938e-15) triclinic box = (-2.6735396e-06 -2.6735396e-06 -2.672874e-06) to (6.2800393 6.2800393 6.278476) with tilt (-1.9334044e-14 -2.6495548e-15 -5.5839938e-15) triclinic box = (-2.6735396e-06 -2.6735396e-06 -2.6735396e-06) to (6.2800393 6.2800393 6.2800393) with tilt (-1.9334044e-14 -2.6495548e-15 -5.5839938e-15) triclinic box = (-2.6735396e-06 -2.6735396e-06 -2.6735396e-06) to (6.2800393 6.2800393 6.2800393) with tilt (-1.9338859e-14 -2.6495548e-15 -5.5839938e-15) triclinic box = (-2.6735396e-06 -2.6735396e-06 -2.6735396e-06) to (6.2800393 6.2800393 6.2800393) with tilt (-1.9338859e-14 -2.6502146e-15 -5.5839938e-15) triclinic box = (-2.6735396e-06 -2.6735396e-06 -2.6735396e-06) to (6.2800393 6.2800393 6.2800393) with tilt (-1.9338859e-14 -2.6502146e-15 -5.5853842e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821902 estimated absolute RMS force accuracy = 1.6188746e-05 estimated relative force accuracy = 1.1242462e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018655693 -11.644858 729918.51 729918.49 729918.5 0.025567071 -0.012048555 -0.0049977287 -11.644858 729918.51 729918.49 729918.5 0.025567071 -0.012048555 -0.0049977287 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6742052e-06 -2.6735396e-06 -2.6735396e-06) to (6.2816027 6.2800393 6.2800393) with tilt (-1.9338859e-14 -2.6502146e-15 -5.5853842e-15) triclinic box = (-2.6742052e-06 -2.6742052e-06 -2.6735396e-06) to (6.2816027 6.2816027 6.2800393) with tilt (-1.9338859e-14 -2.6502146e-15 -5.5853842e-15) triclinic box = (-2.6742052e-06 -2.6742052e-06 -2.6742052e-06) to (6.2816027 6.2816027 6.2816027) with tilt (-1.9338859e-14 -2.6502146e-15 -5.5853842e-15) triclinic box = (-2.6742052e-06 -2.6742052e-06 -2.6742052e-06) to (6.2816027 6.2816027 6.2816027) with tilt (-1.9343673e-14 -2.6502146e-15 -5.5853842e-15) triclinic box = (-2.6742052e-06 -2.6742052e-06 -2.6742052e-06) to (6.2816027 6.2816027 6.2816027) with tilt (-1.9343673e-14 -2.6508743e-15 -5.5853842e-15) triclinic box = (-2.6742052e-06 -2.6742052e-06 -2.6742052e-06) to (6.2816027 6.2816027 6.2816027) with tilt (-1.9343673e-14 -2.6508743e-15 -5.5867746e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218764 estimated absolute RMS force accuracy = 1.6187484e-05 estimated relative force accuracy = 1.1241586e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018727253 -11.64248 728484.26 728484.25 728484.29 0.012951661 0.016739992 -0.022839493 -11.64248 728484.26 728484.25 728484.29 0.012951661 0.016739992 -0.022839493 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6748707e-06 -2.6742052e-06 -2.6742052e-06) to (6.2831661 6.2816027 6.2816027) with tilt (-1.9343673e-14 -2.6508743e-15 -5.5867746e-15) triclinic box = (-2.6748707e-06 -2.6748707e-06 -2.6742052e-06) to (6.2831661 6.2831661 6.2816027) with tilt (-1.9343673e-14 -2.6508743e-15 -5.5867746e-15) triclinic box = (-2.6748707e-06 -2.6748707e-06 -2.6748707e-06) to (6.2831661 6.2831661 6.2831661) with tilt (-1.9343673e-14 -2.6508743e-15 -5.5867746e-15) triclinic box = (-2.6748707e-06 -2.6748707e-06 -2.6748707e-06) to (6.2831661 6.2831661 6.2831661) with tilt (-1.9348487e-14 -2.6508743e-15 -5.5867746e-15) triclinic box = (-2.6748707e-06 -2.6748707e-06 -2.6748707e-06) to (6.2831661 6.2831661 6.2831661) with tilt (-1.9348487e-14 -2.6515341e-15 -5.5867746e-15) triclinic box = (-2.6748707e-06 -2.6748707e-06 -2.6748707e-06) to (6.2831661 6.2831661 6.2831661) with tilt (-1.9348487e-14 -2.6515341e-15 -5.5881651e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218508 estimated absolute RMS force accuracy = 1.6186224e-05 estimated relative force accuracy = 1.124071e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018813035 -11.640113 727050.93 727050.93 727050.92 -0.0024122479 0.0016511804 -0.0080303254 -11.640113 727050.93 727050.93 727050.92 -0.0024122479 0.0016511804 -0.0080303254 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6755363e-06 -2.6748707e-06 -2.6748707e-06) to (6.2847294 6.2831661 6.2831661) with tilt (-1.9348487e-14 -2.6515341e-15 -5.5881651e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6748707e-06) to (6.2847294 6.2847294 6.2831661) with tilt (-1.9348487e-14 -2.6515341e-15 -5.5881651e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9348487e-14 -2.6515341e-15 -5.5881651e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6515341e-15 -5.5881651e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6521938e-15 -5.5881651e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6521938e-15 -5.5895555e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218251 estimated absolute RMS force accuracy = 1.6184964e-05 estimated relative force accuracy = 1.1239836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1010 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0.0018900093 -11.637769 725616.21 725616.22 725616.22 -0.0083513552 0.0057708105 -0.0084166736 -11.637769 725616.21 725616.22 725616.22 -0.0083513552 0.0057708105 -0.0084166736 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 725616.21252563956659 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6521938e-15 -5.5895555e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6521938e-15 -5.5895555e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6521938e-15 -5.5895555e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6521938e-15 -5.5895555e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6521938e-15 -5.5895555e-15) triclinic box = (-2.6755363e-06 -2.6755363e-06 -2.6755363e-06) to (6.2847294 6.2847294 6.2847294) with tilt (-1.9353301e-14 -2.6521938e-15 -5.5895555e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218251 estimated absolute RMS force accuracy = 1.6184964e-05 estimated relative force accuracy = 1.1239836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1010 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1010 0 -11.637769 725616.21 725616.22 725616.22 -0.0083513557 0.0057708103 -0.0084166739 -11.637769 725616.21 725616.22 725616.22 -0.0083513557 0.0057708103 -0.0084166739 1014 0 -11.63777 725616.05 725616.04 725616.02 0.010461648 -0.012548681 0.0025018959 -11.63777 725616.05 725616.04 725616.02 0.010461648 -0.012548681 0.0025018959 Loop time of 0.0847372 on 1 procs for 4 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6377691913324 -11.6377695270783 -11.6377695270783 Force two-norm initial, final = 194.72312 194.72308 Force max component initial, final = 112.42345 112.42343 Final line search alpha, max atom move = 3.3931516e-12 3.8146973e-10 Iterations, force evaluations = 4 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072876 | 0.072876 | 0.072876 | 0.0 | 86.00 Bond | 1.8581e-05 | 1.8581e-05 | 1.8581e-05 | 0.0 | 0.02 Kspace | 0.00031658 | 0.00031658 | 0.00031658 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048051 | 0.0048051 | 0.0048051 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2315e-05 | 1.2315e-05 | 1.2315e-05 | 0.0 | 0.01 Other | | 0.006708 | | | 7.92 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218251 estimated absolute RMS force accuracy = 1.6184964e-05 estimated relative force accuracy = 1.1239836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1014 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1014 0.0018903155 -11.63777 725616 725615.99 725615.97 0.010464629 -0.012549558 0.0025017631 -11.63777 725616 725615.99 725615.97 0.010464629 -0.012549558 0.0025017631 1041 0.0017160609 -11.63777 725616.43 725616.36 725616.36 0.0065172522 0.0075390444 -0.030827802 -11.63777 725616.43 725616.36 725616.36 0.0065172522 0.0075390444 -0.030827802 Loop time of 0.0326855 on 1 procs for 27 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6377695270757 -11.6377695770724 -11.6377698758018 Force two-norm initial, final = 0.011061188 0.0098835865 Force max component initial, final = 0.0018903155 0.0017160609 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030289 | 0.030289 | 0.030289 | 0.0 | 92.67 Bond | 6.909e-06 | 6.909e-06 | 6.909e-06 | 0.0 | 0.02 Kspace | 0.00013544 | 0.00013544 | 0.00013544 | 0.0 | 0.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020704 | 0.0020704 | 0.0020704 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001837 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 51 =========================== Changing box ... triclinic box = (-2.712253e-06 -2.7258824e-06 -2.7258824e-06) to (6.2533058 6.2847295 6.2847295) with tilt (-2.0058252e-14 -2.1308402e-15 -6.4244679e-15) triclinic box = (-2.712253e-06 -2.712253e-06 -2.7258824e-06) to (6.2533058 6.2533058 6.2847295) with tilt (-2.0058252e-14 -2.1308402e-15 -6.4244679e-15) triclinic box = (-2.712253e-06 -2.712253e-06 -2.712253e-06) to (6.2533058 6.2533058 6.2533058) with tilt (-2.0058252e-14 -2.1308402e-15 -6.4244679e-15) triclinic box = (-2.712253e-06 -2.712253e-06 -2.712253e-06) to (6.2533058 6.2533058 6.2533058) with tilt (-1.995796e-14 -2.1308402e-15 -6.4244679e-15) triclinic box = (-2.712253e-06 -2.712253e-06 -2.712253e-06) to (6.2533058 6.2533058 6.2533058) with tilt (-1.995796e-14 -2.120186e-15 -6.4244679e-15) triclinic box = (-2.712253e-06 -2.712253e-06 -2.712253e-06) to (6.2533058 6.2533058 6.2533058) with tilt (-1.995796e-14 -2.120186e-15 -6.3923456e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1822341 estimated absolute RMS force accuracy = 1.6210502e-05 estimated relative force accuracy = 1.1257571e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0015424375 -11.685246 754972.19 754972.16 754972.17 0.00014788656 0.0049087265 -0.0038495772 -11.685246 754972.19 754972.16 754972.17 0.00014788656 0.0049087265 -0.0038495772 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7129345e-06 -2.712253e-06 -2.712253e-06) to (6.254877 6.2533058 6.2533058) with tilt (-1.995796e-14 -2.120186e-15 -6.3923456e-15) triclinic box = (-2.7129345e-06 -2.7129345e-06 -2.712253e-06) to (6.254877 6.254877 6.2533058) with tilt (-1.995796e-14 -2.120186e-15 -6.3923456e-15) triclinic box = (-2.7129345e-06 -2.7129345e-06 -2.7129345e-06) to (6.254877 6.254877 6.254877) with tilt (-1.995796e-14 -2.120186e-15 -6.3923456e-15) triclinic box = (-2.7129345e-06 -2.7129345e-06 -2.7129345e-06) to (6.254877 6.254877 6.254877) with tilt (-1.9962975e-14 -2.120186e-15 -6.3923456e-15) triclinic box = (-2.7129345e-06 -2.7129345e-06 -2.7129345e-06) to (6.254877 6.254877 6.254877) with tilt (-1.9962975e-14 -2.1207187e-15 -6.3923456e-15) triclinic box = (-2.7129345e-06 -2.7129345e-06 -2.7129345e-06) to (6.254877 6.254877 6.254877) with tilt (-1.9962975e-14 -2.1207187e-15 -6.3939517e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18223151 estimated absolute RMS force accuracy = 1.6209214e-05 estimated relative force accuracy = 1.1256676e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0015511016 -11.682887 753470.92 753470.94 753470.95 -0.0035689712 -0.0047334176 -0.00056615252 -11.682887 753470.92 753470.94 753470.95 -0.0035689712 -0.0047334176 -0.00056615252 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7136159e-06 -2.7129345e-06 -2.7129345e-06) to (6.2564482 6.254877 6.254877) with tilt (-1.9962975e-14 -2.1207187e-15 -6.3939517e-15) triclinic box = (-2.7136159e-06 -2.7136159e-06 -2.7129345e-06) to (6.2564482 6.2564482 6.254877) with tilt (-1.9962975e-14 -2.1207187e-15 -6.3939517e-15) triclinic box = (-2.7136159e-06 -2.7136159e-06 -2.7136159e-06) to (6.2564482 6.2564482 6.2564482) with tilt (-1.9962975e-14 -2.1207187e-15 -6.3939517e-15) triclinic box = (-2.7136159e-06 -2.7136159e-06 -2.7136159e-06) to (6.2564482 6.2564482 6.2564482) with tilt (-1.996799e-14 -2.1207187e-15 -6.3939517e-15) triclinic box = (-2.7136159e-06 -2.7136159e-06 -2.7136159e-06) to (6.2564482 6.2564482 6.2564482) with tilt (-1.996799e-14 -2.1212514e-15 -6.3939517e-15) triclinic box = (-2.7136159e-06 -2.7136159e-06 -2.7136159e-06) to (6.2564482 6.2564482 6.2564482) with tilt (-1.996799e-14 -2.1212514e-15 -6.3955578e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18222893 estimated absolute RMS force accuracy = 1.6207927e-05 estimated relative force accuracy = 1.1255782e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0015615875 -11.680505 751978.23 751978.21 751978.22 0.026042829 -0.0011716481 0.012342387 -11.680505 751978.23 751978.21 751978.22 0.026042829 -0.0011716481 0.012342387 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7142974e-06 -2.7136159e-06 -2.7136159e-06) to (6.2580194 6.2564482 6.2564482) with tilt (-1.996799e-14 -2.1212514e-15 -6.3955578e-15) triclinic box = (-2.7142974e-06 -2.7142974e-06 -2.7136159e-06) to (6.2580194 6.2580194 6.2564482) with tilt (-1.996799e-14 -2.1212514e-15 -6.3955578e-15) triclinic box = (-2.7142974e-06 -2.7142974e-06 -2.7142974e-06) to (6.2580194 6.2580194 6.2580194) with tilt (-1.996799e-14 -2.1212514e-15 -6.3955578e-15) triclinic box = (-2.7142974e-06 -2.7142974e-06 -2.7142974e-06) to (6.2580194 6.2580194 6.2580194) with tilt (-1.9973004e-14 -2.1212514e-15 -6.3955578e-15) triclinic box = (-2.7142974e-06 -2.7142974e-06 -2.7142974e-06) to (6.2580194 6.2580194 6.2580194) with tilt (-1.9973004e-14 -2.1217841e-15 -6.3955578e-15) triclinic box = (-2.7142974e-06 -2.7142974e-06 -2.7142974e-06) to (6.2580194 6.2580194 6.2580194) with tilt (-1.9973004e-14 -2.1217841e-15 -6.397164e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18222634 estimated absolute RMS force accuracy = 1.6206641e-05 estimated relative force accuracy = 1.1254889e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0015696809 -11.678124 750487.9 750487.98 750487.93 0.021846849 -0.0057087333 0.010934298 -11.678124 750487.9 750487.98 750487.93 0.021846849 -0.0057087333 0.010934298 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7149789e-06 -2.7142974e-06 -2.7142974e-06) to (6.2595906 6.2580194 6.2580194) with tilt (-1.9973004e-14 -2.1217841e-15 -6.397164e-15) triclinic box = (-2.7149789e-06 -2.7149789e-06 -2.7142974e-06) to (6.2595906 6.2595906 6.2580194) with tilt (-1.9973004e-14 -2.1217841e-15 -6.397164e-15) triclinic box = (-2.7149789e-06 -2.7149789e-06 -2.7149789e-06) to (6.2595906 6.2595906 6.2595906) with tilt (-1.9973004e-14 -2.1217841e-15 -6.397164e-15) triclinic box = (-2.7149789e-06 -2.7149789e-06 -2.7149789e-06) to (6.2595906 6.2595906 6.2595906) with tilt (-1.9978019e-14 -2.1217841e-15 -6.397164e-15) triclinic box = (-2.7149789e-06 -2.7149789e-06 -2.7149789e-06) to (6.2595906 6.2595906 6.2595906) with tilt (-1.9978019e-14 -2.1223169e-15 -6.397164e-15) triclinic box = (-2.7149789e-06 -2.7149789e-06 -2.7149789e-06) to (6.2595906 6.2595906 6.2595906) with tilt (-1.9978019e-14 -2.1223169e-15 -6.3987701e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18222376 estimated absolute RMS force accuracy = 1.6205357e-05 estimated relative force accuracy = 1.1253997e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0015776251 -11.675754 748999.9 748999.89 748999.92 0.002261736 0.020465183 0.0050091194 -11.675754 748999.9 748999.89 748999.92 0.002261736 0.020465183 0.0050091194 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7156604e-06 -2.7149789e-06 -2.7149789e-06) to (6.2611617 6.2595906 6.2595906) with tilt (-1.9978019e-14 -2.1223169e-15 -6.3987701e-15) triclinic box = (-2.7156604e-06 -2.7156604e-06 -2.7149789e-06) to (6.2611617 6.2611617 6.2595906) with tilt (-1.9978019e-14 -2.1223169e-15 -6.3987701e-15) triclinic box = (-2.7156604e-06 -2.7156604e-06 -2.7156603e-06) to (6.2611617 6.2611617 6.2611617) with tilt (-1.9978019e-14 -2.1223169e-15 -6.3987701e-15) triclinic box = (-2.7156604e-06 -2.7156604e-06 -2.7156603e-06) to (6.2611617 6.2611617 6.2611617) with tilt (-1.9983033e-14 -2.1223169e-15 -6.3987701e-15) triclinic box = (-2.7156604e-06 -2.7156604e-06 -2.7156603e-06) to (6.2611617 6.2611617 6.2611617) with tilt (-1.9983033e-14 -2.1228496e-15 -6.3987701e-15) triclinic box = (-2.7156604e-06 -2.7156604e-06 -2.7156603e-06) to (6.2611617 6.2611617 6.2611617) with tilt (-1.9983033e-14 -2.1228496e-15 -6.4003762e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18222118 estimated absolute RMS force accuracy = 1.6204073e-05 estimated relative force accuracy = 1.1253106e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0015872052 -11.673383 747514.45 747514.42 747514.42 -0.022203673 0.011020774 -0.0019651209 -11.673383 747514.45 747514.42 747514.42 -0.022203673 0.011020774 -0.0019651209 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36124 ave 36124 max 36124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36124 Ave neighs/atom = 1806.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7163418e-06 -2.7156604e-06 -2.7156603e-06) to (6.2627329 6.2611617 6.2611617) with tilt (-1.9983033e-14 -2.1228496e-15 -6.4003762e-15) triclinic box = (-2.7163418e-06 -2.7163418e-06 -2.7156603e-06) to (6.2627329 6.2627329 6.2611617) with tilt (-1.9983033e-14 -2.1228496e-15 -6.4003762e-15) triclinic box = (-2.7163418e-06 -2.7163418e-06 -2.7163418e-06) to (6.2627329 6.2627329 6.2627329) with tilt (-1.9983033e-14 -2.1228496e-15 -6.4003762e-15) triclinic box = (-2.7163418e-06 -2.7163418e-06 -2.7163418e-06) to (6.2627329 6.2627329 6.2627329) with tilt (-1.9988048e-14 -2.1228496e-15 -6.4003762e-15) triclinic box = (-2.7163418e-06 -2.7163418e-06 -2.7163418e-06) to (6.2627329 6.2627329 6.2627329) with tilt (-1.9988048e-14 -2.1233823e-15 -6.4003762e-15) triclinic box = (-2.7163418e-06 -2.7163418e-06 -2.7163418e-06) to (6.2627329 6.2627329 6.2627329) with tilt (-1.9988048e-14 -2.1233823e-15 -6.4019823e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1822186 estimated absolute RMS force accuracy = 1.6202791e-05 estimated relative force accuracy = 1.1252216e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0015960736 -11.671 746033.07 746033.09 746033.06 -0.011404461 0.011601677 0.0044454447 -11.671 746033.07 746033.09 746033.06 -0.011404461 0.011601677 0.0044454447 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36028 ave 36028 max 36028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36028 Ave neighs/atom = 1801.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7170233e-06 -2.7163418e-06 -2.7163418e-06) to (6.2643041 6.2627329 6.2627329) with tilt (-1.9988048e-14 -2.1233823e-15 -6.4019823e-15) triclinic box = (-2.7170233e-06 -2.7170233e-06 -2.7163418e-06) to (6.2643041 6.2643041 6.2627329) with tilt (-1.9988048e-14 -2.1233823e-15 -6.4019823e-15) triclinic box = (-2.7170233e-06 -2.7170233e-06 -2.7170233e-06) to (6.2643041 6.2643041 6.2643041) with tilt (-1.9988048e-14 -2.1233823e-15 -6.4019823e-15) triclinic box = (-2.7170233e-06 -2.7170233e-06 -2.7170233e-06) to (6.2643041 6.2643041 6.2643041) with tilt (-1.9993062e-14 -2.1233823e-15 -6.4019823e-15) triclinic box = (-2.7170233e-06 -2.7170233e-06 -2.7170233e-06) to (6.2643041 6.2643041 6.2643041) with tilt (-1.9993062e-14 -2.123915e-15 -6.4019823e-15) triclinic box = (-2.7170233e-06 -2.7170233e-06 -2.7170233e-06) to (6.2643041 6.2643041 6.2643041) with tilt (-1.9993062e-14 -2.123915e-15 -6.4035884e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18221601 estimated absolute RMS force accuracy = 1.620151e-05 estimated relative force accuracy = 1.1251326e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0016032448 -11.668625 744554.75 744554.81 744554.77 0.027744981 0.0041536912 0.017604028 -11.668625 744554.75 744554.81 744554.77 0.027744981 0.0041536912 0.017604028 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36028 ave 36028 max 36028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36028 Ave neighs/atom = 1801.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7177048e-06 -2.7170233e-06 -2.7170233e-06) to (6.2658753 6.2643041 6.2643041) with tilt (-1.9993062e-14 -2.123915e-15 -6.4035884e-15) triclinic box = (-2.7177048e-06 -2.7177048e-06 -2.7170233e-06) to (6.2658753 6.2658753 6.2643041) with tilt (-1.9993062e-14 -2.123915e-15 -6.4035884e-15) triclinic box = (-2.7177048e-06 -2.7177048e-06 -2.7177048e-06) to (6.2658753 6.2658753 6.2658753) with tilt (-1.9993062e-14 -2.123915e-15 -6.4035884e-15) triclinic box = (-2.7177048e-06 -2.7177048e-06 -2.7177048e-06) to (6.2658753 6.2658753 6.2658753) with tilt (-1.9998077e-14 -2.123915e-15 -6.4035884e-15) triclinic box = (-2.7177048e-06 -2.7177048e-06 -2.7177048e-06) to (6.2658753 6.2658753 6.2658753) with tilt (-1.9998077e-14 -2.1244477e-15 -6.4035884e-15) triclinic box = (-2.7177048e-06 -2.7177048e-06 -2.7177048e-06) to (6.2658753 6.2658753 6.2658753) with tilt (-1.9998077e-14 -2.1244477e-15 -6.4051945e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18221343 estimated absolute RMS force accuracy = 1.620023e-05 estimated relative force accuracy = 1.1250437e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0016137119 -11.66625 743081.43 743081.41 743081.4 -0.014506441 0.010004896 0.0014439467 -11.66625 743081.43 743081.41 743081.4 -0.014506441 0.010004896 0.0014439467 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36028 ave 36028 max 36028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36028 Ave neighs/atom = 1801.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7183862e-06 -2.7177048e-06 -2.7177048e-06) to (6.2674465 6.2658753 6.2658753) with tilt (-1.9998077e-14 -2.1244477e-15 -6.4051945e-15) triclinic box = (-2.7183862e-06 -2.7183862e-06 -2.7177048e-06) to (6.2674465 6.2674465 6.2658753) with tilt (-1.9998077e-14 -2.1244477e-15 -6.4051945e-15) triclinic box = (-2.7183862e-06 -2.7183862e-06 -2.7183862e-06) to (6.2674465 6.2674465 6.2674465) with tilt (-1.9998077e-14 -2.1244477e-15 -6.4051945e-15) triclinic box = (-2.7183862e-06 -2.7183862e-06 -2.7183862e-06) to (6.2674465 6.2674465 6.2674465) with tilt (-2.0003092e-14 -2.1244477e-15 -6.4051945e-15) triclinic box = (-2.7183862e-06 -2.7183862e-06 -2.7183862e-06) to (6.2674465 6.2674465 6.2674465) with tilt (-2.0003092e-14 -2.1249804e-15 -6.4051945e-15) triclinic box = (-2.7183862e-06 -2.7183862e-06 -2.7183862e-06) to (6.2674465 6.2674465 6.2674465) with tilt (-2.0003092e-14 -2.1249804e-15 -6.4068007e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18221085 estimated absolute RMS force accuracy = 1.6198952e-05 estimated relative force accuracy = 1.1249549e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.001622695 -11.663874 741608.96 741608.99 741609 -0.0019593802 0.00064715566 -0.0068312491 -11.663874 741608.96 741608.99 741609 -0.0019593802 0.00064715566 -0.0068312491 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7190677e-06 -2.7183862e-06 -2.7183862e-06) to (6.2690177 6.2674465 6.2674465) with tilt (-2.0003092e-14 -2.1249804e-15 -6.4068007e-15) triclinic box = (-2.7190677e-06 -2.7190677e-06 -2.7183862e-06) to (6.2690177 6.2690177 6.2674465) with tilt (-2.0003092e-14 -2.1249804e-15 -6.4068007e-15) triclinic box = (-2.7190677e-06 -2.7190677e-06 -2.7190677e-06) to (6.2690177 6.2690177 6.2690177) with tilt (-2.0003092e-14 -2.1249804e-15 -6.4068007e-15) triclinic box = (-2.7190677e-06 -2.7190677e-06 -2.7190677e-06) to (6.2690177 6.2690177 6.2690177) with tilt (-2.0008106e-14 -2.1249804e-15 -6.4068007e-15) triclinic box = (-2.7190677e-06 -2.7190677e-06 -2.7190677e-06) to (6.2690177 6.2690177 6.2690177) with tilt (-2.0008106e-14 -2.1255131e-15 -6.4068007e-15) triclinic box = (-2.7190677e-06 -2.7190677e-06 -2.7190677e-06) to (6.2690177 6.2690177 6.2690177) with tilt (-2.0008106e-14 -2.1255131e-15 -6.4084068e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18220827 estimated absolute RMS force accuracy = 1.6197674e-05 estimated relative force accuracy = 1.1248662e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0016304869 -11.661506 740138.77 740138.74 740138.75 -0.027198448 0.001893472 0.0017584876 -11.661506 740138.77 740138.74 740138.75 -0.027198448 0.001893472 0.0017584876 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7197492e-06 -2.7190677e-06 -2.7190677e-06) to (6.2705888 6.2690177 6.2690177) with tilt (-2.0008106e-14 -2.1255131e-15 -6.4084068e-15) triclinic box = (-2.7197492e-06 -2.7197492e-06 -2.7190677e-06) to (6.2705888 6.2705888 6.2690177) with tilt (-2.0008106e-14 -2.1255131e-15 -6.4084068e-15) triclinic box = (-2.7197492e-06 -2.7197492e-06 -2.7197492e-06) to (6.2705888 6.2705888 6.2705888) with tilt (-2.0008106e-14 -2.1255131e-15 -6.4084068e-15) triclinic box = (-2.7197492e-06 -2.7197492e-06 -2.7197492e-06) to (6.2705888 6.2705888 6.2705888) with tilt (-2.0013121e-14 -2.1255131e-15 -6.4084068e-15) triclinic box = (-2.7197492e-06 -2.7197492e-06 -2.7197492e-06) to (6.2705888 6.2705888 6.2705888) with tilt (-2.0013121e-14 -2.1260458e-15 -6.4084068e-15) triclinic box = (-2.7197492e-06 -2.7197492e-06 -2.7197492e-06) to (6.2705888 6.2705888 6.2705888) with tilt (-2.0013121e-14 -2.1260458e-15 -6.4100129e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1822057 estimated absolute RMS force accuracy = 1.6196398e-05 estimated relative force accuracy = 1.1247776e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0016398322 -11.659123 738673.63 738673.63 738673.61 0.019869255 -0.0028208384 -0.0037556828 -11.659123 738673.63 738673.63 738673.61 0.019869255 -0.0028208384 -0.0037556828 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7204307e-06 -2.7197492e-06 -2.7197492e-06) to (6.27216 6.2705888 6.2705888) with tilt (-2.0013121e-14 -2.1260458e-15 -6.4100129e-15) triclinic box = (-2.7204307e-06 -2.7204306e-06 -2.7197492e-06) to (6.27216 6.27216 6.2705888) with tilt (-2.0013121e-14 -2.1260458e-15 -6.4100129e-15) triclinic box = (-2.7204307e-06 -2.7204306e-06 -2.7204306e-06) to (6.27216 6.27216 6.27216) with tilt (-2.0013121e-14 -2.1260458e-15 -6.4100129e-15) triclinic box = (-2.7204307e-06 -2.7204306e-06 -2.7204306e-06) to (6.27216 6.27216 6.27216) with tilt (-2.0018135e-14 -2.1260458e-15 -6.4100129e-15) triclinic box = (-2.7204307e-06 -2.7204306e-06 -2.7204306e-06) to (6.27216 6.27216 6.27216) with tilt (-2.0018135e-14 -2.1265785e-15 -6.4100129e-15) triclinic box = (-2.7204307e-06 -2.7204306e-06 -2.7204306e-06) to (6.27216 6.27216 6.27216) with tilt (-2.0018135e-14 -2.1265785e-15 -6.411619e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18220312 estimated absolute RMS force accuracy = 1.6195123e-05 estimated relative force accuracy = 1.124689e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0016479328 -11.65675 737210.21 737210.23 737210.24 0.00089382561 0.017107693 0.014736711 -11.65675 737210.21 737210.23 737210.24 0.00089382561 0.017107693 0.014736711 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7211121e-06 -2.7204306e-06 -2.7204306e-06) to (6.2737312 6.27216 6.27216) with tilt (-2.0018135e-14 -2.1265785e-15 -6.411619e-15) triclinic box = (-2.7211121e-06 -2.7211121e-06 -2.7204306e-06) to (6.2737312 6.2737312 6.27216) with tilt (-2.0018135e-14 -2.1265785e-15 -6.411619e-15) triclinic box = (-2.7211121e-06 -2.7211121e-06 -2.7211121e-06) to (6.2737312 6.2737312 6.2737312) with tilt (-2.0018135e-14 -2.1265785e-15 -6.411619e-15) triclinic box = (-2.7211121e-06 -2.7211121e-06 -2.7211121e-06) to (6.2737312 6.2737312 6.2737312) with tilt (-2.002315e-14 -2.1265785e-15 -6.411619e-15) triclinic box = (-2.7211121e-06 -2.7211121e-06 -2.7211121e-06) to (6.2737312 6.2737312 6.2737312) with tilt (-2.002315e-14 -2.1271112e-15 -6.411619e-15) triclinic box = (-2.7211121e-06 -2.7211121e-06 -2.7211121e-06) to (6.2737312 6.2737312 6.2737312) with tilt (-2.002315e-14 -2.1271112e-15 -6.4132251e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18220054 estimated absolute RMS force accuracy = 1.6193849e-05 estimated relative force accuracy = 1.1246006e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.001656941 -11.65438 735751.63 735751.61 735751.61 -0.022298521 0.0021090917 -0.0038422263 -11.65438 735751.63 735751.61 735751.61 -0.022298521 0.0021090917 -0.0038422263 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7217936e-06 -2.7211121e-06 -2.7211121e-06) to (6.2753024 6.2737312 6.2737312) with tilt (-2.002315e-14 -2.1271112e-15 -6.4132251e-15) triclinic box = (-2.7217936e-06 -2.7217936e-06 -2.7211121e-06) to (6.2753024 6.2753024 6.2737312) with tilt (-2.002315e-14 -2.1271112e-15 -6.4132251e-15) triclinic box = (-2.7217936e-06 -2.7217936e-06 -2.7217936e-06) to (6.2753024 6.2753024 6.2753024) with tilt (-2.002315e-14 -2.1271112e-15 -6.4132251e-15) triclinic box = (-2.7217936e-06 -2.7217936e-06 -2.7217936e-06) to (6.2753024 6.2753024 6.2753024) with tilt (-2.0028164e-14 -2.1271112e-15 -6.4132251e-15) triclinic box = (-2.7217936e-06 -2.7217936e-06 -2.7217936e-06) to (6.2753024 6.2753024 6.2753024) with tilt (-2.0028164e-14 -2.127644e-15 -6.4132251e-15) triclinic box = (-2.7217936e-06 -2.7217936e-06 -2.7217936e-06) to (6.2753024 6.2753024 6.2753024) with tilt (-2.0028164e-14 -2.127644e-15 -6.4148312e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18219796 estimated absolute RMS force accuracy = 1.6192576e-05 estimated relative force accuracy = 1.1245122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0016659805 -11.652009 734294.12 734294.09 734294.09 -0.010423149 -0.0021667791 -0.0085121144 -11.652009 734294.12 734294.09 734294.09 -0.010423149 -0.0021667791 -0.0085121144 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7224751e-06 -2.7217936e-06 -2.7217936e-06) to (6.2768736 6.2753024 6.2753024) with tilt (-2.0028164e-14 -2.127644e-15 -6.4148312e-15) triclinic box = (-2.7224751e-06 -2.7224751e-06 -2.7217936e-06) to (6.2768736 6.2768736 6.2753024) with tilt (-2.0028164e-14 -2.127644e-15 -6.4148312e-15) triclinic box = (-2.7224751e-06 -2.7224751e-06 -2.7224751e-06) to (6.2768736 6.2768736 6.2768736) with tilt (-2.0028164e-14 -2.127644e-15 -6.4148312e-15) triclinic box = (-2.7224751e-06 -2.7224751e-06 -2.7224751e-06) to (6.2768736 6.2768736 6.2768736) with tilt (-2.0033179e-14 -2.127644e-15 -6.4148312e-15) triclinic box = (-2.7224751e-06 -2.7224751e-06 -2.7224751e-06) to (6.2768736 6.2768736 6.2768736) with tilt (-2.0033179e-14 -2.1281767e-15 -6.4148312e-15) triclinic box = (-2.7224751e-06 -2.7224751e-06 -2.7224751e-06) to (6.2768736 6.2768736 6.2768736) with tilt (-2.0033179e-14 -2.1281767e-15 -6.4164374e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18219539 estimated absolute RMS force accuracy = 1.6191305e-05 estimated relative force accuracy = 1.1244239e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0016734814 -11.649622 732841.58 732841.57 732841.55 -0.011333361 -0.0096858145 0.0057689656 -11.649622 732841.58 732841.57 732841.55 -0.011333361 -0.0096858145 0.0057689656 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7231565e-06 -2.7224751e-06 -2.7224751e-06) to (6.2784447 6.2768736 6.2768736) with tilt (-2.0033179e-14 -2.1281767e-15 -6.4164374e-15) triclinic box = (-2.7231565e-06 -2.7231565e-06 -2.7224751e-06) to (6.2784447 6.2784447 6.2768736) with tilt (-2.0033179e-14 -2.1281767e-15 -6.4164374e-15) triclinic box = (-2.7231565e-06 -2.7231565e-06 -2.7231565e-06) to (6.2784447 6.2784447 6.2784447) with tilt (-2.0033179e-14 -2.1281767e-15 -6.4164374e-15) triclinic box = (-2.7231565e-06 -2.7231565e-06 -2.7231565e-06) to (6.2784447 6.2784447 6.2784447) with tilt (-2.0038193e-14 -2.1281767e-15 -6.4164374e-15) triclinic box = (-2.7231565e-06 -2.7231565e-06 -2.7231565e-06) to (6.2784447 6.2784447 6.2784447) with tilt (-2.0038193e-14 -2.1287094e-15 -6.4164374e-15) triclinic box = (-2.7231565e-06 -2.7231565e-06 -2.7231565e-06) to (6.2784447 6.2784447 6.2784447) with tilt (-2.0038193e-14 -2.1287094e-15 -6.4180435e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18219281 estimated absolute RMS force accuracy = 1.6190034e-05 estimated relative force accuracy = 1.1243356e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.001682453 -11.647255 731389.99 731390 731389.95 0.024824128 0.020213068 0.0025283721 -11.647255 731389.99 731390 731389.95 0.024824128 0.020213068 0.0025283721 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 1791.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.723838e-06 -2.7231565e-06 -2.7231565e-06) to (6.2800159 6.2784447 6.2784447) with tilt (-2.0038193e-14 -2.1287094e-15 -6.4180435e-15) triclinic box = (-2.723838e-06 -2.723838e-06 -2.7231565e-06) to (6.2800159 6.2800159 6.2784447) with tilt (-2.0038193e-14 -2.1287094e-15 -6.4180435e-15) triclinic box = (-2.723838e-06 -2.723838e-06 -2.723838e-06) to (6.2800159 6.2800159 6.2800159) with tilt (-2.0038193e-14 -2.1287094e-15 -6.4180435e-15) triclinic box = (-2.723838e-06 -2.723838e-06 -2.723838e-06) to (6.2800159 6.2800159 6.2800159) with tilt (-2.0043208e-14 -2.1287094e-15 -6.4180435e-15) triclinic box = (-2.723838e-06 -2.723838e-06 -2.723838e-06) to (6.2800159 6.2800159 6.2800159) with tilt (-2.0043208e-14 -2.1292421e-15 -6.4180435e-15) triclinic box = (-2.723838e-06 -2.723838e-06 -2.723838e-06) to (6.2800159 6.2800159 6.2800159) with tilt (-2.0043208e-14 -2.1292421e-15 -6.4196496e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18219024 estimated absolute RMS force accuracy = 1.6188765e-05 estimated relative force accuracy = 1.1242475e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0016914824 -11.644894 729940.4 729940.38 729940.43 0.0015502309 0.01519571 -0.021430223 -11.644894 729940.4 729940.38 729940.43 0.0015502309 0.01519571 -0.021430223 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7245195e-06 -2.723838e-06 -2.723838e-06) to (6.2815871 6.2800159 6.2800159) with tilt (-2.0043208e-14 -2.1292421e-15 -6.4196496e-15) triclinic box = (-2.7245195e-06 -2.7245195e-06 -2.723838e-06) to (6.2815871 6.2815871 6.2800159) with tilt (-2.0043208e-14 -2.1292421e-15 -6.4196496e-15) triclinic box = (-2.7245195e-06 -2.7245195e-06 -2.7245195e-06) to (6.2815871 6.2815871 6.2815871) with tilt (-2.0043208e-14 -2.1292421e-15 -6.4196496e-15) triclinic box = (-2.7245195e-06 -2.7245195e-06 -2.7245195e-06) to (6.2815871 6.2815871 6.2815871) with tilt (-2.0048223e-14 -2.1292421e-15 -6.4196496e-15) triclinic box = (-2.7245195e-06 -2.7245195e-06 -2.7245195e-06) to (6.2815871 6.2815871 6.2815871) with tilt (-2.0048223e-14 -2.1297748e-15 -6.4196496e-15) triclinic box = (-2.7245195e-06 -2.7245195e-06 -2.7245195e-06) to (6.2815871 6.2815871 6.2815871) with tilt (-2.0048223e-14 -2.1297748e-15 -6.4212557e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218766 estimated absolute RMS force accuracy = 1.6187497e-05 estimated relative force accuracy = 1.1241594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.001698561 -11.642504 728498.78 728498.81 728498.81 0.0016828006 0.0082136872 -0.00059870671 -11.642504 728498.78 728498.81 728498.81 0.0016828006 0.0082136872 -0.00059870671 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7252009e-06 -2.7245195e-06 -2.7245195e-06) to (6.2831583 6.2815871 6.2815871) with tilt (-2.0048223e-14 -2.1297748e-15 -6.4212557e-15) triclinic box = (-2.7252009e-06 -2.7252009e-06 -2.7245195e-06) to (6.2831583 6.2831583 6.2815871) with tilt (-2.0048223e-14 -2.1297748e-15 -6.4212557e-15) triclinic box = (-2.7252009e-06 -2.7252009e-06 -2.7252009e-06) to (6.2831583 6.2831583 6.2831583) with tilt (-2.0048223e-14 -2.1297748e-15 -6.4212557e-15) triclinic box = (-2.7252009e-06 -2.7252009e-06 -2.7252009e-06) to (6.2831583 6.2831583 6.2831583) with tilt (-2.0053237e-14 -2.1297748e-15 -6.4212557e-15) triclinic box = (-2.7252009e-06 -2.7252009e-06 -2.7252009e-06) to (6.2831583 6.2831583 6.2831583) with tilt (-2.0053237e-14 -2.1303075e-15 -6.4212557e-15) triclinic box = (-2.7252009e-06 -2.7252009e-06 -2.7252009e-06) to (6.2831583 6.2831583 6.2831583) with tilt (-2.0053237e-14 -2.1303075e-15 -6.4228618e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218509 estimated absolute RMS force accuracy = 1.618623e-05 estimated relative force accuracy = 1.1240715e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017073854 -11.640125 727058.39 727058.42 727058.42 0.008000654 -0.0047113947 -0.0088323265 -11.640125 727058.39 727058.42 727058.42 0.008000654 -0.0047113947 -0.0088323265 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7258824e-06 -2.7252009e-06 -2.7252009e-06) to (6.2847295 6.2831583 6.2831583) with tilt (-2.0053237e-14 -2.1303075e-15 -6.4228618e-15) triclinic box = (-2.7258824e-06 -2.7258824e-06 -2.7252009e-06) to (6.2847295 6.2847295 6.2831583) with tilt (-2.0053237e-14 -2.1303075e-15 -6.4228618e-15) triclinic box = (-2.7258824e-06 -2.7258824e-06 -2.7258824e-06) to (6.2847295 6.2847295 6.2847295) with tilt (-2.0053237e-14 -2.1303075e-15 -6.4228618e-15) triclinic box = (-2.7258824e-06 -2.7258824e-06 -2.7258824e-06) to (6.2847295 6.2847295 6.2847295) with tilt (-2.0058252e-14 -2.1303075e-15 -6.4228618e-15) triclinic box = (-2.7258824e-06 -2.7258824e-06 -2.7258824e-06) to (6.2847295 6.2847295 6.2847295) with tilt (-2.0058252e-14 -2.1308402e-15 -6.4228618e-15) triclinic box = (-2.7258824e-06 -2.7258824e-06 -2.7258824e-06) to (6.2847295 6.2847295 6.2847295) with tilt (-2.0058252e-14 -2.1308402e-15 -6.4244679e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218251 estimated absolute RMS force accuracy = 1.6184964e-05 estimated relative force accuracy = 1.1239836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017160609 -11.63777 725616.43 725616.36 725616.36 0.0065170737 0.0075392229 -0.030827625 -11.63777 725616.43 725616.36 725616.36 0.0065170737 0.0075392229 -0.030827625 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7265639e-06 -2.7258824e-06 -2.7258824e-06) to (6.2863007 6.2847295 6.2847295) with tilt (-2.0058252e-14 -2.1308402e-15 -6.4244679e-15) triclinic box = (-2.7265639e-06 -2.7265639e-06 -2.7258824e-06) to (6.2863007 6.2863007 6.2847295) with tilt (-2.0058252e-14 -2.1308402e-15 -6.4244679e-15) triclinic box = (-2.7265639e-06 -2.7265639e-06 -2.7265639e-06) to (6.2863007 6.2863007 6.2863007) with tilt (-2.0058252e-14 -2.1308402e-15 -6.4244679e-15) triclinic box = (-2.7265639e-06 -2.7265639e-06 -2.7265639e-06) to (6.2863007 6.2863007 6.2863007) with tilt (-2.0063266e-14 -2.1308402e-15 -6.4244679e-15) triclinic box = (-2.7265639e-06 -2.7265639e-06 -2.7265639e-06) to (6.2863007 6.2863007 6.2863007) with tilt (-2.0063266e-14 -2.1313729e-15 -6.4244679e-15) triclinic box = (-2.7265639e-06 -2.7265639e-06 -2.7265639e-06) to (6.2863007 6.2863007 6.2863007) with tilt (-2.0063266e-14 -2.1313729e-15 -6.4260741e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18217994 estimated absolute RMS force accuracy = 1.61837e-05 estimated relative force accuracy = 1.1238957e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017241315 -11.635384 724181.57 724181.52 724181.52 -0.0078145602 0.0025517103 0.021188749 -11.635384 724181.57 724181.52 724181.52 -0.0078145602 0.0025517103 0.021188749 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7272454e-06 -2.7265639e-06 -2.7265639e-06) to (6.2878718 6.2863007 6.2863007) with tilt (-2.0063266e-14 -2.1313729e-15 -6.4260741e-15) triclinic box = (-2.7272454e-06 -2.7272454e-06 -2.7265639e-06) to (6.2878718 6.2878718 6.2863007) with tilt (-2.0063266e-14 -2.1313729e-15 -6.4260741e-15) triclinic box = (-2.7272454e-06 -2.7272454e-06 -2.7272453e-06) to (6.2878718 6.2878718 6.2878718) with tilt (-2.0063266e-14 -2.1313729e-15 -6.4260741e-15) triclinic box = (-2.7272454e-06 -2.7272454e-06 -2.7272453e-06) to (6.2878718 6.2878718 6.2878718) with tilt (-2.0068281e-14 -2.1313729e-15 -6.4260741e-15) triclinic box = (-2.7272454e-06 -2.7272454e-06 -2.7272453e-06) to (6.2878718 6.2878718 6.2878718) with tilt (-2.0068281e-14 -2.1319056e-15 -6.4260741e-15) triclinic box = (-2.7272454e-06 -2.7272454e-06 -2.7272453e-06) to (6.2878718 6.2878718 6.2878718) with tilt (-2.0068281e-14 -2.1319056e-15 -6.4276802e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18217737 estimated absolute RMS force accuracy = 1.6182436e-05 estimated relative force accuracy = 1.123808e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017322348 -11.63301 722748.92 722748.89 722748.89 0.0082699236 0.0072580748 -0.01411572 -11.63301 722748.92 722748.89 722748.89 0.0082699236 0.0072580748 -0.01411572 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7279268e-06 -2.7272454e-06 -2.7272453e-06) to (6.289443 6.2878718 6.2878718) with tilt (-2.0068281e-14 -2.1319056e-15 -6.4276802e-15) triclinic box = (-2.7279268e-06 -2.7279268e-06 -2.7272453e-06) to (6.289443 6.289443 6.2878718) with tilt (-2.0068281e-14 -2.1319056e-15 -6.4276802e-15) triclinic box = (-2.7279268e-06 -2.7279268e-06 -2.7279268e-06) to (6.289443 6.289443 6.289443) with tilt (-2.0068281e-14 -2.1319056e-15 -6.4276802e-15) triclinic box = (-2.7279268e-06 -2.7279268e-06 -2.7279268e-06) to (6.289443 6.289443 6.289443) with tilt (-2.0073295e-14 -2.1319056e-15 -6.4276802e-15) triclinic box = (-2.7279268e-06 -2.7279268e-06 -2.7279268e-06) to (6.289443 6.289443 6.289443) with tilt (-2.0073295e-14 -2.1324383e-15 -6.4276802e-15) triclinic box = (-2.7279268e-06 -2.7279268e-06 -2.7279268e-06) to (6.289443 6.289443 6.289443) with tilt (-2.0073295e-14 -2.1324383e-15 -6.4292863e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821748 estimated absolute RMS force accuracy = 1.6181174e-05 estimated relative force accuracy = 1.1237203e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017403712 -11.630646 721317.53 721317.53 721317.53 -0.006225703 0.0018929405 -0.007601682 -11.630646 721317.53 721317.53 721317.53 -0.006225703 0.0018929405 -0.007601682 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7286083e-06 -2.7279268e-06 -2.7279268e-06) to (6.2910142 6.289443 6.289443) with tilt (-2.0073295e-14 -2.1324383e-15 -6.4292863e-15) triclinic box = (-2.7286083e-06 -2.7286083e-06 -2.7279268e-06) to (6.2910142 6.2910142 6.289443) with tilt (-2.0073295e-14 -2.1324383e-15 -6.4292863e-15) triclinic box = (-2.7286083e-06 -2.7286083e-06 -2.7286083e-06) to (6.2910142 6.2910142 6.2910142) with tilt (-2.0073295e-14 -2.1324383e-15 -6.4292863e-15) triclinic box = (-2.7286083e-06 -2.7286083e-06 -2.7286083e-06) to (6.2910142 6.2910142 6.2910142) with tilt (-2.007831e-14 -2.1324383e-15 -6.4292863e-15) triclinic box = (-2.7286083e-06 -2.7286083e-06 -2.7286083e-06) to (6.2910142 6.2910142 6.2910142) with tilt (-2.007831e-14 -2.1329711e-15 -6.4292863e-15) triclinic box = (-2.7286083e-06 -2.7286083e-06 -2.7286083e-06) to (6.2910142 6.2910142 6.2910142) with tilt (-2.007831e-14 -2.1329711e-15 -6.4308924e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18217223 estimated absolute RMS force accuracy = 1.6179913e-05 estimated relative force accuracy = 1.1236328e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017489539 -11.62827 719890.94 719890.98 719890.94 0.0063691883 0.024031857 -0.021210564 -11.62827 719890.94 719890.98 719890.94 0.0063691883 0.024031857 -0.021210564 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7292898e-06 -2.7286083e-06 -2.7286083e-06) to (6.2925854 6.2910142 6.2910142) with tilt (-2.007831e-14 -2.1329711e-15 -6.4308924e-15) triclinic box = (-2.7292898e-06 -2.7292898e-06 -2.7286083e-06) to (6.2925854 6.2925854 6.2910142) with tilt (-2.007831e-14 -2.1329711e-15 -6.4308924e-15) triclinic box = (-2.7292898e-06 -2.7292898e-06 -2.7292898e-06) to (6.2925854 6.2925854 6.2925854) with tilt (-2.007831e-14 -2.1329711e-15 -6.4308924e-15) triclinic box = (-2.7292898e-06 -2.7292898e-06 -2.7292898e-06) to (6.2925854 6.2925854 6.2925854) with tilt (-2.0083325e-14 -2.1329711e-15 -6.4308924e-15) triclinic box = (-2.7292898e-06 -2.7292898e-06 -2.7292898e-06) to (6.2925854 6.2925854 6.2925854) with tilt (-2.0083325e-14 -2.1335038e-15 -6.4308924e-15) triclinic box = (-2.7292898e-06 -2.7292898e-06 -2.7292898e-06) to (6.2925854 6.2925854 6.2925854) with tilt (-2.0083325e-14 -2.1335038e-15 -6.4324985e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18216966 estimated absolute RMS force accuracy = 1.6178653e-05 estimated relative force accuracy = 1.1235453e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017587926 -11.625895 718467.56 718467.57 718467.6 0.001067283 0.018947444 -0.010877032 -11.625895 718467.56 718467.57 718467.6 0.001067283 0.018947444 -0.010877032 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35644 ave 35644 max 35644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35644 Ave neighs/atom = 1782.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7299712e-06 -2.7292898e-06 -2.7292898e-06) to (6.2941566 6.2925854 6.2925854) with tilt (-2.0083325e-14 -2.1335038e-15 -6.4324985e-15) triclinic box = (-2.7299712e-06 -2.7299712e-06 -2.7292898e-06) to (6.2941566 6.2941566 6.2925854) with tilt (-2.0083325e-14 -2.1335038e-15 -6.4324985e-15) triclinic box = (-2.7299712e-06 -2.7299712e-06 -2.7299712e-06) to (6.2941566 6.2941566 6.2941566) with tilt (-2.0083325e-14 -2.1335038e-15 -6.4324985e-15) triclinic box = (-2.7299712e-06 -2.7299712e-06 -2.7299712e-06) to (6.2941566 6.2941566 6.2941566) with tilt (-2.0088339e-14 -2.1335038e-15 -6.4324985e-15) triclinic box = (-2.7299712e-06 -2.7299712e-06 -2.7299712e-06) to (6.2941566 6.2941566 6.2941566) with tilt (-2.0088339e-14 -2.1340365e-15 -6.4324985e-15) triclinic box = (-2.7299712e-06 -2.7299712e-06 -2.7299712e-06) to (6.2941566 6.2941566 6.2941566) with tilt (-2.0088339e-14 -2.1340365e-15 -6.4341046e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18216709 estimated absolute RMS force accuracy = 1.6177394e-05 estimated relative force accuracy = 1.1234579e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017658715 -11.623525 717046.32 717046.3 717046.32 0.0078343966 0.0030341976 -0.021239737 -11.623525 717046.32 717046.3 717046.32 0.0078343966 0.0030341976 -0.021239737 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7306527e-06 -2.7299712e-06 -2.7299712e-06) to (6.2957278 6.2941566 6.2941566) with tilt (-2.0088339e-14 -2.1340365e-15 -6.4341046e-15) triclinic box = (-2.7306527e-06 -2.7306527e-06 -2.7299712e-06) to (6.2957278 6.2957278 6.2941566) with tilt (-2.0088339e-14 -2.1340365e-15 -6.4341046e-15) triclinic box = (-2.7306527e-06 -2.7306527e-06 -2.7306527e-06) to (6.2957278 6.2957278 6.2957278) with tilt (-2.0088339e-14 -2.1340365e-15 -6.4341046e-15) triclinic box = (-2.7306527e-06 -2.7306527e-06 -2.7306527e-06) to (6.2957278 6.2957278 6.2957278) with tilt (-2.0093354e-14 -2.1340365e-15 -6.4341046e-15) triclinic box = (-2.7306527e-06 -2.7306527e-06 -2.7306527e-06) to (6.2957278 6.2957278 6.2957278) with tilt (-2.0093354e-14 -2.1345692e-15 -6.4341046e-15) triclinic box = (-2.7306527e-06 -2.7306527e-06 -2.7306527e-06) to (6.2957278 6.2957278 6.2957278) with tilt (-2.0093354e-14 -2.1345692e-15 -6.4357108e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18216452 estimated absolute RMS force accuracy = 1.6176137e-05 estimated relative force accuracy = 1.1233705e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017739176 -11.621153 715627.77 715627.76 715627.74 0.0016339754 0.0037793348 -0.023331313 -11.621153 715627.77 715627.76 715627.74 0.0016339754 0.0037793348 -0.023331313 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7313342e-06 -2.7306527e-06 -2.7306527e-06) to (6.2972989 6.2957278 6.2957278) with tilt (-2.0093354e-14 -2.1345692e-15 -6.4357108e-15) triclinic box = (-2.7313342e-06 -2.7313342e-06 -2.7306527e-06) to (6.2972989 6.2972989 6.2957278) with tilt (-2.0093354e-14 -2.1345692e-15 -6.4357108e-15) triclinic box = (-2.7313342e-06 -2.7313342e-06 -2.7313342e-06) to (6.2972989 6.2972989 6.2972989) with tilt (-2.0093354e-14 -2.1345692e-15 -6.4357108e-15) triclinic box = (-2.7313342e-06 -2.7313342e-06 -2.7313342e-06) to (6.2972989 6.2972989 6.2972989) with tilt (-2.0098368e-14 -2.1345692e-15 -6.4357108e-15) triclinic box = (-2.7313342e-06 -2.7313342e-06 -2.7313342e-06) to (6.2972989 6.2972989 6.2972989) with tilt (-2.0098368e-14 -2.1351019e-15 -6.4357108e-15) triclinic box = (-2.7313342e-06 -2.7313342e-06 -2.7313342e-06) to (6.2972989 6.2972989 6.2972989) with tilt (-2.0098368e-14 -2.1351019e-15 -6.4373169e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18216195 estimated absolute RMS force accuracy = 1.617488e-05 estimated relative force accuracy = 1.1232833e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017842297 -11.618783 714212.98 714212.99 714213.03 0.0018409098 0.015097881 -0.012432779 -11.618783 714212.98 714212.99 714213.03 0.0018409098 0.015097881 -0.012432779 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7320157e-06 -2.7313342e-06 -2.7313342e-06) to (6.2988701 6.2972989 6.2972989) with tilt (-2.0098368e-14 -2.1351019e-15 -6.4373169e-15) triclinic box = (-2.7320157e-06 -2.7320156e-06 -2.7313342e-06) to (6.2988701 6.2988701 6.2972989) with tilt (-2.0098368e-14 -2.1351019e-15 -6.4373169e-15) triclinic box = (-2.7320157e-06 -2.7320156e-06 -2.7320156e-06) to (6.2988701 6.2988701 6.2988701) with tilt (-2.0098368e-14 -2.1351019e-15 -6.4373169e-15) triclinic box = (-2.7320157e-06 -2.7320156e-06 -2.7320156e-06) to (6.2988701 6.2988701 6.2988701) with tilt (-2.0103383e-14 -2.1351019e-15 -6.4373169e-15) triclinic box = (-2.7320157e-06 -2.7320156e-06 -2.7320156e-06) to (6.2988701 6.2988701 6.2988701) with tilt (-2.0103383e-14 -2.1356346e-15 -6.4373169e-15) triclinic box = (-2.7320157e-06 -2.7320156e-06 -2.7320156e-06) to (6.2988701 6.2988701 6.2988701) with tilt (-2.0103383e-14 -2.1356346e-15 -6.438923e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18215938 estimated absolute RMS force accuracy = 1.6173625e-05 estimated relative force accuracy = 1.1231961e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0017919202 -11.616413 712800.67 712800.67 712800.66 -0.017985486 0.019967628 -0.0061759799 -11.616413 712800.67 712800.67 712800.66 -0.017985486 0.019967628 -0.0061759799 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7326971e-06 -2.7320156e-06 -2.7320156e-06) to (6.3004413 6.2988701 6.2988701) with tilt (-2.0103383e-14 -2.1356346e-15 -6.438923e-15) triclinic box = (-2.7326971e-06 -2.7326971e-06 -2.7320156e-06) to (6.3004413 6.3004413 6.2988701) with tilt (-2.0103383e-14 -2.1356346e-15 -6.438923e-15) triclinic box = (-2.7326971e-06 -2.7326971e-06 -2.7326971e-06) to (6.3004413 6.3004413 6.3004413) with tilt (-2.0103383e-14 -2.1356346e-15 -6.438923e-15) triclinic box = (-2.7326971e-06 -2.7326971e-06 -2.7326971e-06) to (6.3004413 6.3004413 6.3004413) with tilt (-2.0108397e-14 -2.1356346e-15 -6.438923e-15) triclinic box = (-2.7326971e-06 -2.7326971e-06 -2.7326971e-06) to (6.3004413 6.3004413 6.3004413) with tilt (-2.0108397e-14 -2.1361673e-15 -6.438923e-15) triclinic box = (-2.7326971e-06 -2.7326971e-06 -2.7326971e-06) to (6.3004413 6.3004413 6.3004413) with tilt (-2.0108397e-14 -2.1361673e-15 -6.4405291e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18215682 estimated absolute RMS force accuracy = 1.6172371e-05 estimated relative force accuracy = 1.123109e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018000135 -11.614036 711391.24 711391.29 711391.28 -0.018794283 0.025846022 0.014000493 -11.614036 711391.24 711391.29 711391.28 -0.018794283 0.025846022 0.014000493 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7333786e-06 -2.7326971e-06 -2.7326971e-06) to (6.3020125 6.3004413 6.3004413) with tilt (-2.0108397e-14 -2.1361673e-15 -6.4405291e-15) triclinic box = (-2.7333786e-06 -2.7333786e-06 -2.7326971e-06) to (6.3020125 6.3020125 6.3004413) with tilt (-2.0108397e-14 -2.1361673e-15 -6.4405291e-15) triclinic box = (-2.7333786e-06 -2.7333786e-06 -2.7333786e-06) to (6.3020125 6.3020125 6.3020125) with tilt (-2.0108397e-14 -2.1361673e-15 -6.4405291e-15) triclinic box = (-2.7333786e-06 -2.7333786e-06 -2.7333786e-06) to (6.3020125 6.3020125 6.3020125) with tilt (-2.0113412e-14 -2.1361673e-15 -6.4405291e-15) triclinic box = (-2.7333786e-06 -2.7333786e-06 -2.7333786e-06) to (6.3020125 6.3020125 6.3020125) with tilt (-2.0113412e-14 -2.1367e-15 -6.4405291e-15) triclinic box = (-2.7333786e-06 -2.7333786e-06 -2.7333786e-06) to (6.3020125 6.3020125 6.3020125) with tilt (-2.0113412e-14 -2.1367e-15 -6.4421352e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18215425 estimated absolute RMS force accuracy = 1.6171118e-05 estimated relative force accuracy = 1.123022e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018094233 -11.611671 709984.1 709984.07 709984.09 0.017617469 -0.0043860579 -0.017139719 -11.611671 709984.1 709984.07 709984.09 0.017617469 -0.0043860579 -0.017139719 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7340601e-06 -2.7333786e-06 -2.7333786e-06) to (6.3035837 6.3020125 6.3020125) with tilt (-2.0113412e-14 -2.1367e-15 -6.4421352e-15) triclinic box = (-2.7340601e-06 -2.7340601e-06 -2.7333786e-06) to (6.3035837 6.3035837 6.3020125) with tilt (-2.0113412e-14 -2.1367e-15 -6.4421352e-15) triclinic box = (-2.7340601e-06 -2.7340601e-06 -2.7340601e-06) to (6.3035837 6.3035837 6.3035837) with tilt (-2.0113412e-14 -2.1367e-15 -6.4421352e-15) triclinic box = (-2.7340601e-06 -2.7340601e-06 -2.7340601e-06) to (6.3035837 6.3035837 6.3035837) with tilt (-2.0118427e-14 -2.1367e-15 -6.4421352e-15) triclinic box = (-2.7340601e-06 -2.7340601e-06 -2.7340601e-06) to (6.3035837 6.3035837 6.3035837) with tilt (-2.0118427e-14 -2.1372327e-15 -6.4421352e-15) triclinic box = (-2.7340601e-06 -2.7340601e-06 -2.7340601e-06) to (6.3035837 6.3035837 6.3035837) with tilt (-2.0118427e-14 -2.1372327e-15 -6.4437413e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18215168 estimated absolute RMS force accuracy = 1.6169866e-05 estimated relative force accuracy = 1.1229351e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018175205 -11.609294 708581.05 708581.08 708581.1 0.003206925 -0.0013681323 -0.0040156719 -11.609294 708581.05 708581.08 708581.1 0.003206925 -0.0013681323 -0.0040156719 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7347415e-06 -2.7340601e-06 -2.7340601e-06) to (6.3051548 6.3035837 6.3035837) with tilt (-2.0118427e-14 -2.1372327e-15 -6.4437413e-15) triclinic box = (-2.7347415e-06 -2.7347415e-06 -2.7340601e-06) to (6.3051548 6.3051548 6.3035837) with tilt (-2.0118427e-14 -2.1372327e-15 -6.4437413e-15) triclinic box = (-2.7347415e-06 -2.7347415e-06 -2.7347415e-06) to (6.3051548 6.3051548 6.3051548) with tilt (-2.0118427e-14 -2.1372327e-15 -6.4437413e-15) triclinic box = (-2.7347415e-06 -2.7347415e-06 -2.7347415e-06) to (6.3051548 6.3051548 6.3051548) with tilt (-2.0123441e-14 -2.1372327e-15 -6.4437413e-15) triclinic box = (-2.7347415e-06 -2.7347415e-06 -2.7347415e-06) to (6.3051548 6.3051548 6.3051548) with tilt (-2.0123441e-14 -2.1377654e-15 -6.4437413e-15) triclinic box = (-2.7347415e-06 -2.7347415e-06 -2.7347415e-06) to (6.3051548 6.3051548 6.3051548) with tilt (-2.0123441e-14 -2.1377654e-15 -6.4453475e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18214912 estimated absolute RMS force accuracy = 1.6168616e-05 estimated relative force accuracy = 1.1228482e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018257943 -11.606935 707179.4 707179.4 707179.39 -0.0020430598 -0.010802215 -0.015068742 -11.606935 707179.4 707179.4 707179.39 -0.0020430598 -0.010802215 -0.015068742 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.735423e-06 -2.7347415e-06 -2.7347415e-06) to (6.306726 6.3051548 6.3051548) with tilt (-2.0123441e-14 -2.1377654e-15 -6.4453475e-15) triclinic box = (-2.735423e-06 -2.735423e-06 -2.7347415e-06) to (6.306726 6.306726 6.3051548) with tilt (-2.0123441e-14 -2.1377654e-15 -6.4453475e-15) triclinic box = (-2.735423e-06 -2.735423e-06 -2.735423e-06) to (6.306726 6.306726 6.306726) with tilt (-2.0123441e-14 -2.1377654e-15 -6.4453475e-15) triclinic box = (-2.735423e-06 -2.735423e-06 -2.735423e-06) to (6.306726 6.306726 6.306726) with tilt (-2.0128456e-14 -2.1377654e-15 -6.4453475e-15) triclinic box = (-2.735423e-06 -2.735423e-06 -2.735423e-06) to (6.306726 6.306726 6.306726) with tilt (-2.0128456e-14 -2.1382982e-15 -6.4453475e-15) triclinic box = (-2.735423e-06 -2.735423e-06 -2.735423e-06) to (6.306726 6.306726 6.306726) with tilt (-2.0128456e-14 -2.1382982e-15 -6.4469536e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18214655 estimated absolute RMS force accuracy = 1.6167366e-05 estimated relative force accuracy = 1.1227614e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018344955 -11.60455 705783.36 705783.39 705783.39 -0.00012079975 0.02046441 0.016448539 -11.60455 705783.36 705783.39 705783.39 -0.00012079975 0.02046441 0.016448539 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7361045e-06 -2.735423e-06 -2.735423e-06) to (6.3082972 6.306726 6.306726) with tilt (-2.0128456e-14 -2.1382982e-15 -6.4469536e-15) triclinic box = (-2.7361045e-06 -2.7361045e-06 -2.735423e-06) to (6.3082972 6.3082972 6.306726) with tilt (-2.0128456e-14 -2.1382982e-15 -6.4469536e-15) triclinic box = (-2.7361045e-06 -2.7361045e-06 -2.7361045e-06) to (6.3082972 6.3082972 6.3082972) with tilt (-2.0128456e-14 -2.1382982e-15 -6.4469536e-15) triclinic box = (-2.7361045e-06 -2.7361045e-06 -2.7361045e-06) to (6.3082972 6.3082972 6.3082972) with tilt (-2.013347e-14 -2.1382982e-15 -6.4469536e-15) triclinic box = (-2.7361045e-06 -2.7361045e-06 -2.7361045e-06) to (6.3082972 6.3082972 6.3082972) with tilt (-2.013347e-14 -2.1388309e-15 -6.4469536e-15) triclinic box = (-2.7361045e-06 -2.7361045e-06 -2.7361045e-06) to (6.3082972 6.3082972 6.3082972) with tilt (-2.013347e-14 -2.1388309e-15 -6.4485597e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18214399 estimated absolute RMS force accuracy = 1.6166118e-05 estimated relative force accuracy = 1.1226747e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018432827 -11.602185 704388.12 704388.12 704388.19 -0.0010118862 -0.003701702 0.018085784 -11.602185 704388.12 704388.12 704388.19 -0.0010118862 -0.003701702 0.018085784 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7367859e-06 -2.7361045e-06 -2.7361045e-06) to (6.3098684 6.3082972 6.3082972) with tilt (-2.013347e-14 -2.1388309e-15 -6.4485597e-15) triclinic box = (-2.7367859e-06 -2.7367859e-06 -2.7361045e-06) to (6.3098684 6.3098684 6.3082972) with tilt (-2.013347e-14 -2.1388309e-15 -6.4485597e-15) triclinic box = (-2.7367859e-06 -2.7367859e-06 -2.7367859e-06) to (6.3098684 6.3098684 6.3098684) with tilt (-2.013347e-14 -2.1388309e-15 -6.4485597e-15) triclinic box = (-2.7367859e-06 -2.7367859e-06 -2.7367859e-06) to (6.3098684 6.3098684 6.3098684) with tilt (-2.0138485e-14 -2.1388309e-15 -6.4485597e-15) triclinic box = (-2.7367859e-06 -2.7367859e-06 -2.7367859e-06) to (6.3098684 6.3098684 6.3098684) with tilt (-2.0138485e-14 -2.1393636e-15 -6.4485597e-15) triclinic box = (-2.7367859e-06 -2.7367859e-06 -2.7367859e-06) to (6.3098684 6.3098684 6.3098684) with tilt (-2.0138485e-14 -2.1393636e-15 -6.4501658e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18214142 estimated absolute RMS force accuracy = 1.616487e-05 estimated relative force accuracy = 1.1225881e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018517449 -11.599823 702995.63 702995.66 702995.67 0.039621377 0.009239286 -0.015189943 -11.599823 702995.63 702995.66 702995.67 0.039621377 0.009239286 -0.015189943 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7374674e-06 -2.7367859e-06 -2.7367859e-06) to (6.3114396 6.3098684 6.3098684) with tilt (-2.0138485e-14 -2.1393636e-15 -6.4501658e-15) triclinic box = (-2.7374674e-06 -2.7374674e-06 -2.7367859e-06) to (6.3114396 6.3114396 6.3098684) with tilt (-2.0138485e-14 -2.1393636e-15 -6.4501658e-15) triclinic box = (-2.7374674e-06 -2.7374674e-06 -2.7374674e-06) to (6.3114396 6.3114396 6.3114396) with tilt (-2.0138485e-14 -2.1393636e-15 -6.4501658e-15) triclinic box = (-2.7374674e-06 -2.7374674e-06 -2.7374674e-06) to (6.3114396 6.3114396 6.3114396) with tilt (-2.0143499e-14 -2.1393636e-15 -6.4501658e-15) triclinic box = (-2.7374674e-06 -2.7374674e-06 -2.7374674e-06) to (6.3114396 6.3114396 6.3114396) with tilt (-2.0143499e-14 -2.1398963e-15 -6.4501658e-15) triclinic box = (-2.7374674e-06 -2.7374674e-06 -2.7374674e-06) to (6.3114396 6.3114396 6.3114396) with tilt (-2.0143499e-14 -2.1398963e-15 -6.4517719e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213886 estimated absolute RMS force accuracy = 1.6163624e-05 estimated relative force accuracy = 1.1225016e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018597623 -11.597449 701607.15 701607.14 701607.09 0.009157668 -0.0030717608 -0.0041818276 -11.597449 701607.15 701607.14 701607.09 0.009157668 -0.0030717608 -0.0041818276 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7381489e-06 -2.7374674e-06 -2.7374674e-06) to (6.3130108 6.3114396 6.3114396) with tilt (-2.0143499e-14 -2.1398963e-15 -6.4517719e-15) triclinic box = (-2.7381489e-06 -2.7381489e-06 -2.7374674e-06) to (6.3130108 6.3130108 6.3114396) with tilt (-2.0143499e-14 -2.1398963e-15 -6.4517719e-15) triclinic box = (-2.7381489e-06 -2.7381489e-06 -2.7381489e-06) to (6.3130108 6.3130108 6.3130108) with tilt (-2.0143499e-14 -2.1398963e-15 -6.4517719e-15) triclinic box = (-2.7381489e-06 -2.7381489e-06 -2.7381489e-06) to (6.3130108 6.3130108 6.3130108) with tilt (-2.0148514e-14 -2.1398963e-15 -6.4517719e-15) triclinic box = (-2.7381489e-06 -2.7381489e-06 -2.7381489e-06) to (6.3130108 6.3130108 6.3130108) with tilt (-2.0148514e-14 -2.140429e-15 -6.4517719e-15) triclinic box = (-2.7381489e-06 -2.7381489e-06 -2.7381489e-06) to (6.3130108 6.3130108 6.3130108) with tilt (-2.0148514e-14 -2.140429e-15 -6.453378e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821363 estimated absolute RMS force accuracy = 1.6162379e-05 estimated relative force accuracy = 1.1224151e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018685216 -11.595067 700222.31 700222.27 700222.27 0.0023780433 -0.011838709 0.011532785 -11.595067 700222.31 700222.27 700222.27 0.0023780433 -0.011838709 0.011532785 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7388304e-06 -2.7381489e-06 -2.7381489e-06) to (6.3145819 6.3130108 6.3130108) with tilt (-2.0148514e-14 -2.140429e-15 -6.453378e-15) triclinic box = (-2.7388304e-06 -2.7388304e-06 -2.7381489e-06) to (6.3145819 6.3145819 6.3130108) with tilt (-2.0148514e-14 -2.140429e-15 -6.453378e-15) triclinic box = (-2.7388304e-06 -2.7388304e-06 -2.7388303e-06) to (6.3145819 6.3145819 6.3145819) with tilt (-2.0148514e-14 -2.140429e-15 -6.453378e-15) triclinic box = (-2.7388304e-06 -2.7388304e-06 -2.7388303e-06) to (6.3145819 6.3145819 6.3145819) with tilt (-2.0153528e-14 -2.140429e-15 -6.453378e-15) triclinic box = (-2.7388304e-06 -2.7388304e-06 -2.7388303e-06) to (6.3145819 6.3145819 6.3145819) with tilt (-2.0153528e-14 -2.1409617e-15 -6.453378e-15) triclinic box = (-2.7388304e-06 -2.7388304e-06 -2.7388303e-06) to (6.3145819 6.3145819 6.3145819) with tilt (-2.0153528e-14 -2.1409617e-15 -6.4549842e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213374 estimated absolute RMS force accuracy = 1.6161136e-05 estimated relative force accuracy = 1.1223288e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018771178 -11.592714 698838.53 698838.58 698838.56 0.019644305 0.011437554 -0.0040067384 -11.592714 698838.53 698838.58 698838.56 0.019644305 0.011437554 -0.0040067384 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7395118e-06 -2.7388304e-06 -2.7388303e-06) to (6.3161531 6.3145819 6.3145819) with tilt (-2.0153528e-14 -2.1409617e-15 -6.4549842e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7388303e-06) to (6.3161531 6.3161531 6.3145819) with tilt (-2.0153528e-14 -2.1409617e-15 -6.4549842e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0153528e-14 -2.1409617e-15 -6.4549842e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1409617e-15 -6.4549842e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1414944e-15 -6.4549842e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1414944e-15 -6.4565903e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213118 estimated absolute RMS force accuracy = 1.6159893e-05 estimated relative force accuracy = 1.1222425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1041 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0.0018871151 -11.590339 697459.16 697459.16 697459.14 0.011859934 0.018034278 -0.0017679663 -11.590339 697459.16 697459.16 697459.14 0.011859934 0.018034278 -0.0017679663 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 697459.15557448880281 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1414944e-15 -6.4565903e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1414944e-15 -6.4565903e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1414944e-15 -6.4565903e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1414944e-15 -6.4565903e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1414944e-15 -6.4565903e-15) triclinic box = (-2.7395118e-06 -2.7395118e-06 -2.7395118e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-2.0158543e-14 -2.1414944e-15 -6.4565903e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213118 estimated absolute RMS force accuracy = 1.6159893e-05 estimated relative force accuracy = 1.1222425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1041 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1041 0 -11.590339 697459.16 697459.16 697459.14 0.011859847 0.018034366 -0.0017680542 -11.590339 697459.16 697459.16 697459.14 0.011859847 0.018034366 -0.0017680542 1044 0 -11.590339 697459.1 697459.12 697459.1 0.031772734 -0.0092039137 0.0050686136 -11.590339 697459.1 697459.12 697459.1 0.031772734 -0.0092039137 0.0050686136 Loop time of 0.0645522 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.5903389680279 -11.5903392681407 -11.5903392681407 Force two-norm initial, final = 189.98859 189.98858 Force max component initial, final = 109.68997 109.68996 Final line search alpha, max atom move = 3.4777086e-12 3.8146973e-10 Iterations, force evaluations = 3 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05595 | 0.05595 | 0.05595 | 0.0 | 86.67 Bond | 1.5418e-05 | 1.5418e-05 | 1.5418e-05 | 0.0 | 0.02 Kspace | 0.00024835 | 0.00024835 | 0.00024835 | 0.0 | 0.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034917 | 0.0034917 | 0.0034917 | 0.0 | 5.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.496e-06 | 9.496e-06 | 9.496e-06 | 0.0 | 0.01 Other | | 0.004837 | | | 7.49 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213118 estimated absolute RMS force accuracy = 1.6159893e-05 estimated relative force accuracy = 1.1222425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1044 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1044 0.0018867375 -11.590339 697459.04 697459.07 697459.04 0.031774145 -0.0092068427 0.0050637103 -11.590339 697459.04 697459.07 697459.04 0.031774145 -0.0092068427 0.0050637103 1070 0.0017127196 -11.590338 697459.47 697459.48 697459.47 0.026142236 -0.00085382045 0.019878415 -11.590338 697459.47 697459.48 697459.47 0.026142236 -0.00085382045 0.019878415 Loop time of 0.0311003 on 1 procs for 26 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.5903392681384 -11.590338320133 -11.5903382617726 Force two-norm initial, final = 0.010974207 0.0099217501 Force max component initial, final = 0.0018867375 0.0017127196 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028946 | 0.028946 | 0.028946 | 0.0 | 93.07 Bond | 6.872e-06 | 6.872e-06 | 6.872e-06 | 0.0 | 0.02 Kspace | 0.00013061 | 0.00013061 | 0.00013061 | 0.0 | 0.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018474 | 0.0018474 | 0.0018474 | 0.0 | 5.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000169 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 52 =========================== Changing box ... triclinic box = (-2.7473906e-06 -2.7611966e-06 -2.7611966e-06) to (6.2845724 6.3161531 6.3161531) with tilt (-1.9357646e-14 -1.1749817e-15 -6.4718868e-15) triclinic box = (-2.7473906e-06 -2.7473906e-06 -2.7611966e-06) to (6.2845724 6.2845724 6.3161531) with tilt (-1.9357646e-14 -1.1749817e-15 -6.4718868e-15) triclinic box = (-2.7473906e-06 -2.7473906e-06 -2.7473906e-06) to (6.2845724 6.2845724 6.2845724) with tilt (-1.9357646e-14 -1.1749817e-15 -6.4718868e-15) triclinic box = (-2.7473906e-06 -2.7473906e-06 -2.7473906e-06) to (6.2845724 6.2845724 6.2845724) with tilt (-1.9260858e-14 -1.1749817e-15 -6.4718868e-15) triclinic box = (-2.7473906e-06 -2.7473906e-06 -2.7473906e-06) to (6.2845724 6.2845724 6.2845724) with tilt (-1.9260858e-14 -1.1691068e-15 -6.4718868e-15) triclinic box = (-2.7473906e-06 -2.7473906e-06 -2.7473906e-06) to (6.2845724 6.2845724 6.2845724) with tilt (-1.9260858e-14 -1.1691068e-15 -6.4395273e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218277 estimated absolute RMS force accuracy = 1.6185091e-05 estimated relative force accuracy = 1.1239923e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0015451054 -11.638004 725760.95 725760.93 725760.89 0.0095833062 -0.0099719694 0.0053550178 -11.638004 725760.95 725760.93 725760.89 0.0095833062 -0.0099719694 0.0053550178 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7480809e-06 -2.7473906e-06 -2.7473906e-06) to (6.2861514 6.2845724 6.2845724) with tilt (-1.9260858e-14 -1.1691068e-15 -6.4395273e-15) triclinic box = (-2.7480809e-06 -2.7480809e-06 -2.7473906e-06) to (6.2861514 6.2861514 6.2845724) with tilt (-1.9260858e-14 -1.1691068e-15 -6.4395273e-15) triclinic box = (-2.7480809e-06 -2.7480809e-06 -2.7480809e-06) to (6.2861514 6.2861514 6.2861514) with tilt (-1.9260858e-14 -1.1691068e-15 -6.4395273e-15) triclinic box = (-2.7480809e-06 -2.7480809e-06 -2.7480809e-06) to (6.2861514 6.2861514 6.2861514) with tilt (-1.9265698e-14 -1.1691068e-15 -6.4395273e-15) triclinic box = (-2.7480809e-06 -2.7480809e-06 -2.7480809e-06) to (6.2861514 6.2861514 6.2861514) with tilt (-1.9265698e-14 -1.1694006e-15 -6.4395273e-15) triclinic box = (-2.7480809e-06 -2.7480809e-06 -2.7480809e-06) to (6.2861514 6.2861514 6.2861514) with tilt (-1.9265698e-14 -1.1694006e-15 -6.4411453e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18218019 estimated absolute RMS force accuracy = 1.618382e-05 estimated relative force accuracy = 1.1239041e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0015526386 -11.635613 724317.55 724317.55 724317.57 0.016469304 0.011731101 0.015651496 -11.635613 724317.55 724317.55 724317.57 0.016469304 0.011731101 0.015651496 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7487712e-06 -2.7480809e-06 -2.7480809e-06) to (6.2877305 6.2861514 6.2861514) with tilt (-1.9265698e-14 -1.1694006e-15 -6.4411453e-15) triclinic box = (-2.7487712e-06 -2.7487712e-06 -2.7480809e-06) to (6.2877305 6.2877305 6.2861514) with tilt (-1.9265698e-14 -1.1694006e-15 -6.4411453e-15) triclinic box = (-2.7487712e-06 -2.7487712e-06 -2.7487712e-06) to (6.2877305 6.2877305 6.2877305) with tilt (-1.9265698e-14 -1.1694006e-15 -6.4411453e-15) triclinic box = (-2.7487712e-06 -2.7487712e-06 -2.7487712e-06) to (6.2877305 6.2877305 6.2877305) with tilt (-1.9270537e-14 -1.1694006e-15 -6.4411453e-15) triclinic box = (-2.7487712e-06 -2.7487712e-06 -2.7487712e-06) to (6.2877305 6.2877305 6.2877305) with tilt (-1.9270537e-14 -1.1696943e-15 -6.4411453e-15) triclinic box = (-2.7487712e-06 -2.7487712e-06 -2.7487712e-06) to (6.2877305 6.2877305 6.2877305) with tilt (-1.9270537e-14 -1.1696943e-15 -6.4427633e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821776 estimated absolute RMS force accuracy = 1.618255e-05 estimated relative force accuracy = 1.1238159e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.001561065 -11.633222 722878.14 722878.15 722878.16 -0.0036678087 0.0080848688 0.0026655714 -11.633222 722878.14 722878.15 722878.16 -0.0036678087 0.0080848688 0.0026655714 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7494615e-06 -2.7487712e-06 -2.7487712e-06) to (6.2893095 6.2877305 6.2877305) with tilt (-1.9270537e-14 -1.1696943e-15 -6.4427633e-15) triclinic box = (-2.7494615e-06 -2.7494615e-06 -2.7487712e-06) to (6.2893095 6.2893095 6.2877305) with tilt (-1.9270537e-14 -1.1696943e-15 -6.4427633e-15) triclinic box = (-2.7494615e-06 -2.7494615e-06 -2.7494615e-06) to (6.2893095 6.2893095 6.2893095) with tilt (-1.9270537e-14 -1.1696943e-15 -6.4427633e-15) triclinic box = (-2.7494615e-06 -2.7494615e-06 -2.7494615e-06) to (6.2893095 6.2893095 6.2893095) with tilt (-1.9275376e-14 -1.1696943e-15 -6.4427633e-15) triclinic box = (-2.7494615e-06 -2.7494615e-06 -2.7494615e-06) to (6.2893095 6.2893095 6.2893095) with tilt (-1.9275376e-14 -1.1699881e-15 -6.4427633e-15) triclinic box = (-2.7494615e-06 -2.7494615e-06 -2.7494615e-06) to (6.2893095 6.2893095 6.2893095) with tilt (-1.9275376e-14 -1.1699881e-15 -6.4443813e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18217502 estimated absolute RMS force accuracy = 1.6181281e-05 estimated relative force accuracy = 1.1237278e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0015689537 -11.630846 721439.5 721439.48 721439.48 -0.012557304 0.010385431 -0.020370595 -11.630846 721439.5 721439.48 721439.48 -0.012557304 0.010385431 -0.020370595 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7501518e-06 -2.7494615e-06 -2.7494615e-06) to (6.2908885 6.2893095 6.2893095) with tilt (-1.9275376e-14 -1.1699881e-15 -6.4443813e-15) triclinic box = (-2.7501518e-06 -2.7501518e-06 -2.7494615e-06) to (6.2908885 6.2908885 6.2893095) with tilt (-1.9275376e-14 -1.1699881e-15 -6.4443813e-15) triclinic box = (-2.7501518e-06 -2.7501518e-06 -2.7501518e-06) to (6.2908885 6.2908885 6.2908885) with tilt (-1.9275376e-14 -1.1699881e-15 -6.4443813e-15) triclinic box = (-2.7501518e-06 -2.7501518e-06 -2.7501518e-06) to (6.2908885 6.2908885 6.2908885) with tilt (-1.9280216e-14 -1.1699881e-15 -6.4443813e-15) triclinic box = (-2.7501518e-06 -2.7501518e-06 -2.7501518e-06) to (6.2908885 6.2908885 6.2908885) with tilt (-1.9280216e-14 -1.1702818e-15 -6.4443813e-15) triclinic box = (-2.7501518e-06 -2.7501518e-06 -2.7501518e-06) to (6.2908885 6.2908885 6.2908885) with tilt (-1.9280216e-14 -1.1702818e-15 -6.4459992e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18217243 estimated absolute RMS force accuracy = 1.6180014e-05 estimated relative force accuracy = 1.1236398e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0015772178 -11.628461 720005.02 720005.02 720005.03 -0.0059380494 0.0015027223 0.029202553 -11.628461 720005.02 720005.02 720005.03 -0.0059380494 0.0015027223 0.029202553 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 1787 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7508421e-06 -2.7501518e-06 -2.7501518e-06) to (6.2924676 6.2908885 6.2908885) with tilt (-1.9280216e-14 -1.1702818e-15 -6.4459992e-15) triclinic box = (-2.7508421e-06 -2.7508421e-06 -2.7501518e-06) to (6.2924676 6.2924676 6.2908885) with tilt (-1.9280216e-14 -1.1702818e-15 -6.4459992e-15) triclinic box = (-2.7508421e-06 -2.7508421e-06 -2.7508421e-06) to (6.2924676 6.2924676 6.2924676) with tilt (-1.9280216e-14 -1.1702818e-15 -6.4459992e-15) triclinic box = (-2.7508421e-06 -2.7508421e-06 -2.7508421e-06) to (6.2924676 6.2924676 6.2924676) with tilt (-1.9285055e-14 -1.1702818e-15 -6.4459992e-15) triclinic box = (-2.7508421e-06 -2.7508421e-06 -2.7508421e-06) to (6.2924676 6.2924676 6.2924676) with tilt (-1.9285055e-14 -1.1705755e-15 -6.4459992e-15) triclinic box = (-2.7508421e-06 -2.7508421e-06 -2.7508421e-06) to (6.2924676 6.2924676 6.2924676) with tilt (-1.9285055e-14 -1.1705755e-15 -6.4476172e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18216985 estimated absolute RMS force accuracy = 1.6178748e-05 estimated relative force accuracy = 1.1235518e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0015865424 -11.626076 718574.37 718574.35 718574.38 -0.021652073 0.010270094 -0.0040009158 -11.626076 718574.37 718574.35 718574.38 -0.021652073 0.010270094 -0.0040009158 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35644 ave 35644 max 35644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35644 Ave neighs/atom = 1782.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7515324e-06 -2.7508421e-06 -2.7508421e-06) to (6.2940466 6.2924676 6.2924676) with tilt (-1.9285055e-14 -1.1705755e-15 -6.4476172e-15) triclinic box = (-2.7515324e-06 -2.7515324e-06 -2.7508421e-06) to (6.2940466 6.2940466 6.2924676) with tilt (-1.9285055e-14 -1.1705755e-15 -6.4476172e-15) triclinic box = (-2.7515324e-06 -2.7515324e-06 -2.7515324e-06) to (6.2940466 6.2940466 6.2940466) with tilt (-1.9285055e-14 -1.1705755e-15 -6.4476172e-15) triclinic box = (-2.7515324e-06 -2.7515324e-06 -2.7515324e-06) to (6.2940466 6.2940466 6.2940466) with tilt (-1.9289895e-14 -1.1705755e-15 -6.4476172e-15) triclinic box = (-2.7515324e-06 -2.7515324e-06 -2.7515324e-06) to (6.2940466 6.2940466 6.2940466) with tilt (-1.9289895e-14 -1.1708693e-15 -6.4476172e-15) triclinic box = (-2.7515324e-06 -2.7515324e-06 -2.7515324e-06) to (6.2940466 6.2940466 6.2940466) with tilt (-1.9289895e-14 -1.1708693e-15 -6.4492352e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18216727 estimated absolute RMS force accuracy = 1.6177482e-05 estimated relative force accuracy = 1.123464e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0015947038 -11.623692 717145.92 717145.91 717145.89 -0.012525089 -0.0015137285 -0.0020327697 -11.623692 717145.92 717145.91 717145.89 -0.012525089 -0.0015137285 -0.0020327697 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35620 ave 35620 max 35620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35620 Ave neighs/atom = 1781 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7522227e-06 -2.7515324e-06 -2.7515324e-06) to (6.2956256 6.2940466 6.2940466) with tilt (-1.9289895e-14 -1.1708693e-15 -6.4492352e-15) triclinic box = (-2.7522227e-06 -2.7522227e-06 -2.7515324e-06) to (6.2956256 6.2956256 6.2940466) with tilt (-1.9289895e-14 -1.1708693e-15 -6.4492352e-15) triclinic box = (-2.7522227e-06 -2.7522227e-06 -2.7522227e-06) to (6.2956256 6.2956256 6.2956256) with tilt (-1.9289895e-14 -1.1708693e-15 -6.4492352e-15) triclinic box = (-2.7522227e-06 -2.7522227e-06 -2.7522227e-06) to (6.2956256 6.2956256 6.2956256) with tilt (-1.9294734e-14 -1.1708693e-15 -6.4492352e-15) triclinic box = (-2.7522227e-06 -2.7522227e-06 -2.7522227e-06) to (6.2956256 6.2956256 6.2956256) with tilt (-1.9294734e-14 -1.171163e-15 -6.4492352e-15) triclinic box = (-2.7522227e-06 -2.7522227e-06 -2.7522227e-06) to (6.2956256 6.2956256 6.2956256) with tilt (-1.9294734e-14 -1.171163e-15 -6.4508531e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18216469 estimated absolute RMS force accuracy = 1.6176218e-05 estimated relative force accuracy = 1.1233762e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016018218 -11.62131 715719.94 715719.94 715719.94 -0.00044204383 -0.0093371605 -0.014412768 -11.62131 715719.94 715719.94 715719.94 -0.00044204383 -0.0093371605 -0.014412768 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.752913e-06 -2.7522227e-06 -2.7522227e-06) to (6.2972047 6.2956256 6.2956256) with tilt (-1.9294734e-14 -1.171163e-15 -6.4508531e-15) triclinic box = (-2.752913e-06 -2.752913e-06 -2.7522227e-06) to (6.2972047 6.2972047 6.2956256) with tilt (-1.9294734e-14 -1.171163e-15 -6.4508531e-15) triclinic box = (-2.752913e-06 -2.752913e-06 -2.752913e-06) to (6.2972047 6.2972047 6.2972047) with tilt (-1.9294734e-14 -1.171163e-15 -6.4508531e-15) triclinic box = (-2.752913e-06 -2.752913e-06 -2.752913e-06) to (6.2972047 6.2972047 6.2972047) with tilt (-1.9299573e-14 -1.171163e-15 -6.4508531e-15) triclinic box = (-2.752913e-06 -2.752913e-06 -2.752913e-06) to (6.2972047 6.2972047 6.2972047) with tilt (-1.9299573e-14 -1.1714568e-15 -6.4508531e-15) triclinic box = (-2.752913e-06 -2.752913e-06 -2.752913e-06) to (6.2972047 6.2972047 6.2972047) with tilt (-1.9299573e-14 -1.1714568e-15 -6.4524711e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821621 estimated absolute RMS force accuracy = 1.6174956e-05 estimated relative force accuracy = 1.1232885e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016118843 -11.618925 714298.04 714298.05 714298.07 -0.0044372352 0.026568539 -0.028049314 -11.618925 714298.04 714298.05 714298.07 -0.0044372352 0.026568539 -0.028049314 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7536033e-06 -2.752913e-06 -2.752913e-06) to (6.2987837 6.2972047 6.2972047) with tilt (-1.9299573e-14 -1.1714568e-15 -6.4524711e-15) triclinic box = (-2.7536033e-06 -2.7536033e-06 -2.752913e-06) to (6.2987837 6.2987837 6.2972047) with tilt (-1.9299573e-14 -1.1714568e-15 -6.4524711e-15) triclinic box = (-2.7536033e-06 -2.7536033e-06 -2.7536033e-06) to (6.2987837 6.2987837 6.2987837) with tilt (-1.9299573e-14 -1.1714568e-15 -6.4524711e-15) triclinic box = (-2.7536033e-06 -2.7536033e-06 -2.7536033e-06) to (6.2987837 6.2987837 6.2987837) with tilt (-1.9304413e-14 -1.1714568e-15 -6.4524711e-15) triclinic box = (-2.7536033e-06 -2.7536033e-06 -2.7536033e-06) to (6.2987837 6.2987837 6.2987837) with tilt (-1.9304413e-14 -1.1717505e-15 -6.4524711e-15) triclinic box = (-2.7536033e-06 -2.7536033e-06 -2.7536033e-06) to (6.2987837 6.2987837 6.2987837) with tilt (-1.9304413e-14 -1.1717505e-15 -6.4540891e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18215952 estimated absolute RMS force accuracy = 1.6173694e-05 estimated relative force accuracy = 1.1232009e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016195913 -11.616543 712878.68 712878.67 712878.64 0.0071310317 -0.00067781143 -0.00051097122 -11.616543 712878.68 712878.67 712878.64 0.0071310317 -0.00067781143 -0.00051097122 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7542936e-06 -2.7536033e-06 -2.7536033e-06) to (6.3003628 6.2987837 6.2987837) with tilt (-1.9304413e-14 -1.1717505e-15 -6.4540891e-15) triclinic box = (-2.7542936e-06 -2.7542936e-06 -2.7536033e-06) to (6.3003628 6.3003628 6.2987837) with tilt (-1.9304413e-14 -1.1717505e-15 -6.4540891e-15) triclinic box = (-2.7542936e-06 -2.7542936e-06 -2.7542936e-06) to (6.3003628 6.3003628 6.3003628) with tilt (-1.9304413e-14 -1.1717505e-15 -6.4540891e-15) triclinic box = (-2.7542936e-06 -2.7542936e-06 -2.7542936e-06) to (6.3003628 6.3003628 6.3003628) with tilt (-1.9309252e-14 -1.1717505e-15 -6.4540891e-15) triclinic box = (-2.7542936e-06 -2.7542936e-06 -2.7542936e-06) to (6.3003628 6.3003628 6.3003628) with tilt (-1.9309252e-14 -1.1720443e-15 -6.4540891e-15) triclinic box = (-2.7542936e-06 -2.7542936e-06 -2.7542936e-06) to (6.3003628 6.3003628 6.3003628) with tilt (-1.9309252e-14 -1.1720443e-15 -6.4557071e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18215694 estimated absolute RMS force accuracy = 1.6172434e-05 estimated relative force accuracy = 1.1231134e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016277322 -11.614156 711461.82 711461.81 711461.83 -0.0067409793 0.02761038 -0.019011076 -11.614156 711461.82 711461.81 711461.83 -0.0067409793 0.02761038 -0.019011076 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7549839e-06 -2.7542936e-06 -2.7542936e-06) to (6.3019418 6.3003628 6.3003628) with tilt (-1.9309252e-14 -1.1720443e-15 -6.4557071e-15) triclinic box = (-2.7549839e-06 -2.7549839e-06 -2.7542936e-06) to (6.3019418 6.3019418 6.3003628) with tilt (-1.9309252e-14 -1.1720443e-15 -6.4557071e-15) triclinic box = (-2.7549839e-06 -2.7549839e-06 -2.7549839e-06) to (6.3019418 6.3019418 6.3019418) with tilt (-1.9309252e-14 -1.1720443e-15 -6.4557071e-15) triclinic box = (-2.7549839e-06 -2.7549839e-06 -2.7549839e-06) to (6.3019418 6.3019418 6.3019418) with tilt (-1.9314092e-14 -1.1720443e-15 -6.4557071e-15) triclinic box = (-2.7549839e-06 -2.7549839e-06 -2.7549839e-06) to (6.3019418 6.3019418 6.3019418) with tilt (-1.9314092e-14 -1.172338e-15 -6.4557071e-15) triclinic box = (-2.7549839e-06 -2.7549839e-06 -2.7549839e-06) to (6.3019418 6.3019418 6.3019418) with tilt (-1.9314092e-14 -1.172338e-15 -6.457325e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18215436 estimated absolute RMS force accuracy = 1.6171174e-05 estimated relative force accuracy = 1.1230259e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016367519 -11.611778 710047.57 710047.56 710047.58 0.033821227 0.011492218 -0.02225216 -11.611778 710047.57 710047.56 710047.58 0.033821227 0.011492218 -0.02225216 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7556742e-06 -2.7549839e-06 -2.7549839e-06) to (6.3035208 6.3019418 6.3019418) with tilt (-1.9314092e-14 -1.172338e-15 -6.457325e-15) triclinic box = (-2.7556742e-06 -2.7556742e-06 -2.7549839e-06) to (6.3035208 6.3035208 6.3019418) with tilt (-1.9314092e-14 -1.172338e-15 -6.457325e-15) triclinic box = (-2.7556742e-06 -2.7556742e-06 -2.7556742e-06) to (6.3035208 6.3035208 6.3035208) with tilt (-1.9314092e-14 -1.172338e-15 -6.457325e-15) triclinic box = (-2.7556742e-06 -2.7556742e-06 -2.7556742e-06) to (6.3035208 6.3035208 6.3035208) with tilt (-1.9318931e-14 -1.172338e-15 -6.457325e-15) triclinic box = (-2.7556742e-06 -2.7556742e-06 -2.7556742e-06) to (6.3035208 6.3035208 6.3035208) with tilt (-1.9318931e-14 -1.1726318e-15 -6.457325e-15) triclinic box = (-2.7556742e-06 -2.7556742e-06 -2.7556742e-06) to (6.3035208 6.3035208 6.3035208) with tilt (-1.9318931e-14 -1.1726318e-15 -6.458943e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18215179 estimated absolute RMS force accuracy = 1.6169916e-05 estimated relative force accuracy = 1.1229385e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016452212 -11.609388 708637.55 708637.53 708637.59 0.011209943 0.035534104 -0.017071355 -11.609388 708637.55 708637.53 708637.59 0.011209943 0.035534104 -0.017071355 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7563645e-06 -2.7556742e-06 -2.7556742e-06) to (6.3050999 6.3035208 6.3035208) with tilt (-1.9318931e-14 -1.1726318e-15 -6.458943e-15) triclinic box = (-2.7563645e-06 -2.7563645e-06 -2.7556742e-06) to (6.3050999 6.3050999 6.3035208) with tilt (-1.9318931e-14 -1.1726318e-15 -6.458943e-15) triclinic box = (-2.7563645e-06 -2.7563645e-06 -2.7563645e-06) to (6.3050999 6.3050999 6.3050999) with tilt (-1.9318931e-14 -1.1726318e-15 -6.458943e-15) triclinic box = (-2.7563645e-06 -2.7563645e-06 -2.7563645e-06) to (6.3050999 6.3050999 6.3050999) with tilt (-1.9323771e-14 -1.1726318e-15 -6.458943e-15) triclinic box = (-2.7563645e-06 -2.7563645e-06 -2.7563645e-06) to (6.3050999 6.3050999 6.3050999) with tilt (-1.9323771e-14 -1.1729255e-15 -6.458943e-15) triclinic box = (-2.7563645e-06 -2.7563645e-06 -2.7563645e-06) to (6.3050999 6.3050999 6.3050999) with tilt (-1.9323771e-14 -1.1729255e-15 -6.460561e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18214921 estimated absolute RMS force accuracy = 1.6168659e-05 estimated relative force accuracy = 1.1228512e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016534031 -11.607019 707228.65 707228.64 707228.64 -0.0075772969 0.0035697223 -0.027188795 -11.607019 707228.65 707228.64 707228.64 -0.0075772969 0.0035697223 -0.027188795 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7570548e-06 -2.7563645e-06 -2.7563645e-06) to (6.3066789 6.3050999 6.3050999) with tilt (-1.9323771e-14 -1.1729255e-15 -6.460561e-15) triclinic box = (-2.7570548e-06 -2.7570548e-06 -2.7563645e-06) to (6.3066789 6.3066789 6.3050999) with tilt (-1.9323771e-14 -1.1729255e-15 -6.460561e-15) triclinic box = (-2.7570548e-06 -2.7570548e-06 -2.7570548e-06) to (6.3066789 6.3066789 6.3066789) with tilt (-1.9323771e-14 -1.1729255e-15 -6.460561e-15) triclinic box = (-2.7570548e-06 -2.7570548e-06 -2.7570548e-06) to (6.3066789 6.3066789 6.3066789) with tilt (-1.932861e-14 -1.1729255e-15 -6.460561e-15) triclinic box = (-2.7570548e-06 -2.7570548e-06 -2.7570548e-06) to (6.3066789 6.3066789 6.3066789) with tilt (-1.932861e-14 -1.1732193e-15 -6.460561e-15) triclinic box = (-2.7570548e-06 -2.7570548e-06 -2.7570548e-06) to (6.3066789 6.3066789 6.3066789) with tilt (-1.932861e-14 -1.1732193e-15 -6.4621789e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18214663 estimated absolute RMS force accuracy = 1.6167403e-05 estimated relative force accuracy = 1.122764e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016612621 -11.604623 705825.32 705825.33 705825.31 0.0082592388 0.0030966727 2.1903003e-05 -11.604623 705825.32 705825.33 705825.31 0.0082592388 0.0030966727 2.1903003e-05 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35596 ave 35596 max 35596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35596 Ave neighs/atom = 1779.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7577451e-06 -2.7570548e-06 -2.7570548e-06) to (6.308258 6.3066789 6.3066789) with tilt (-1.932861e-14 -1.1732193e-15 -6.4621789e-15) triclinic box = (-2.7577451e-06 -2.7577451e-06 -2.7570548e-06) to (6.308258 6.308258 6.3066789) with tilt (-1.932861e-14 -1.1732193e-15 -6.4621789e-15) triclinic box = (-2.7577451e-06 -2.7577451e-06 -2.7577451e-06) to (6.308258 6.308258 6.308258) with tilt (-1.932861e-14 -1.1732193e-15 -6.4621789e-15) triclinic box = (-2.7577451e-06 -2.7577451e-06 -2.7577451e-06) to (6.308258 6.308258 6.308258) with tilt (-1.9333449e-14 -1.1732193e-15 -6.4621789e-15) triclinic box = (-2.7577451e-06 -2.7577451e-06 -2.7577451e-06) to (6.308258 6.308258 6.308258) with tilt (-1.9333449e-14 -1.173513e-15 -6.4621789e-15) triclinic box = (-2.7577451e-06 -2.7577451e-06 -2.7577451e-06) to (6.308258 6.308258 6.308258) with tilt (-1.9333449e-14 -1.173513e-15 -6.4637969e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18214405 estimated absolute RMS force accuracy = 1.6166149e-05 estimated relative force accuracy = 1.1226769e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.00167029 -11.602246 704423.09 704423.02 704423.05 0.018752133 -0.0095734256 0.0097588867 -11.602246 704423.09 704423.02 704423.05 0.018752133 -0.0095734256 0.0097588867 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7584354e-06 -2.7577451e-06 -2.7577451e-06) to (6.309837 6.308258 6.308258) with tilt (-1.9333449e-14 -1.173513e-15 -6.4637969e-15) triclinic box = (-2.7584354e-06 -2.7584354e-06 -2.7577451e-06) to (6.309837 6.309837 6.308258) with tilt (-1.9333449e-14 -1.173513e-15 -6.4637969e-15) triclinic box = (-2.7584354e-06 -2.7584354e-06 -2.7584354e-06) to (6.309837 6.309837 6.309837) with tilt (-1.9333449e-14 -1.173513e-15 -6.4637969e-15) triclinic box = (-2.7584354e-06 -2.7584354e-06 -2.7584354e-06) to (6.309837 6.309837 6.309837) with tilt (-1.9338289e-14 -1.173513e-15 -6.4637969e-15) triclinic box = (-2.7584354e-06 -2.7584354e-06 -2.7584354e-06) to (6.309837 6.309837 6.309837) with tilt (-1.9338289e-14 -1.1738067e-15 -6.4637969e-15) triclinic box = (-2.7584354e-06 -2.7584354e-06 -2.7584354e-06) to (6.309837 6.309837 6.309837) with tilt (-1.9338289e-14 -1.1738067e-15 -6.4654149e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18214148 estimated absolute RMS force accuracy = 1.6164895e-05 estimated relative force accuracy = 1.1225899e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016785623 -11.599872 703023.55 703023.57 703023.53 0.010312029 0.0074113995 -0.011047247 -11.599872 703023.55 703023.57 703023.53 0.010312029 0.0074113995 -0.011047247 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7591257e-06 -2.7584354e-06 -2.7584354e-06) to (6.311416 6.309837 6.309837) with tilt (-1.9338289e-14 -1.1738067e-15 -6.4654149e-15) triclinic box = (-2.7591257e-06 -2.7591257e-06 -2.7584354e-06) to (6.311416 6.311416 6.309837) with tilt (-1.9338289e-14 -1.1738067e-15 -6.4654149e-15) triclinic box = (-2.7591257e-06 -2.7591257e-06 -2.7591257e-06) to (6.311416 6.311416 6.311416) with tilt (-1.9338289e-14 -1.1738067e-15 -6.4654149e-15) triclinic box = (-2.7591257e-06 -2.7591257e-06 -2.7591257e-06) to (6.311416 6.311416 6.311416) with tilt (-1.9343128e-14 -1.1738067e-15 -6.4654149e-15) triclinic box = (-2.7591257e-06 -2.7591257e-06 -2.7591257e-06) to (6.311416 6.311416 6.311416) with tilt (-1.9343128e-14 -1.1741005e-15 -6.4654149e-15) triclinic box = (-2.7591257e-06 -2.7591257e-06 -2.7591257e-06) to (6.311416 6.311416 6.311416) with tilt (-1.9343128e-14 -1.1741005e-15 -6.4670329e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821389 estimated absolute RMS force accuracy = 1.6163643e-05 estimated relative force accuracy = 1.1225029e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016860373 -11.597484 701628.23 701628.25 701628.23 -0.0092225708 0.01430938 -0.03312312 -11.597484 701628.23 701628.25 701628.23 -0.0092225708 0.01430938 -0.03312312 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.759816e-06 -2.7591257e-06 -2.7591257e-06) to (6.3129951 6.311416 6.311416) with tilt (-1.9343128e-14 -1.1741005e-15 -6.4670329e-15) triclinic box = (-2.759816e-06 -2.759816e-06 -2.7591257e-06) to (6.3129951 6.3129951 6.311416) with tilt (-1.9343128e-14 -1.1741005e-15 -6.4670329e-15) triclinic box = (-2.759816e-06 -2.759816e-06 -2.759816e-06) to (6.3129951 6.3129951 6.3129951) with tilt (-1.9343128e-14 -1.1741005e-15 -6.4670329e-15) triclinic box = (-2.759816e-06 -2.759816e-06 -2.759816e-06) to (6.3129951 6.3129951 6.3129951) with tilt (-1.9347968e-14 -1.1741005e-15 -6.4670329e-15) triclinic box = (-2.759816e-06 -2.759816e-06 -2.759816e-06) to (6.3129951 6.3129951 6.3129951) with tilt (-1.9347968e-14 -1.1743942e-15 -6.4670329e-15) triclinic box = (-2.759816e-06 -2.759816e-06 -2.759816e-06) to (6.3129951 6.3129951 6.3129951) with tilt (-1.9347968e-14 -1.1743942e-15 -6.4686508e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213632 estimated absolute RMS force accuracy = 1.6162392e-05 estimated relative force accuracy = 1.122416e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0016948071 -11.595092 700236.32 700236.3 700236.31 0.01634449 -0.022538273 -0.010028622 -11.595092 700236.32 700236.3 700236.31 0.01634449 -0.022538273 -0.010028622 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7605063e-06 -2.759816e-06 -2.759816e-06) to (6.3145741 6.3129951 6.3129951) with tilt (-1.9347968e-14 -1.1743942e-15 -6.4686508e-15) triclinic box = (-2.7605063e-06 -2.7605063e-06 -2.759816e-06) to (6.3145741 6.3145741 6.3129951) with tilt (-1.9347968e-14 -1.1743942e-15 -6.4686508e-15) triclinic box = (-2.7605063e-06 -2.7605063e-06 -2.7605063e-06) to (6.3145741 6.3145741 6.3145741) with tilt (-1.9347968e-14 -1.1743942e-15 -6.4686508e-15) triclinic box = (-2.7605063e-06 -2.7605063e-06 -2.7605063e-06) to (6.3145741 6.3145741 6.3145741) with tilt (-1.9352807e-14 -1.1743942e-15 -6.4686508e-15) triclinic box = (-2.7605063e-06 -2.7605063e-06 -2.7605063e-06) to (6.3145741 6.3145741 6.3145741) with tilt (-1.9352807e-14 -1.174688e-15 -6.4686508e-15) triclinic box = (-2.7605063e-06 -2.7605063e-06 -2.7605063e-06) to (6.3145741 6.3145741 6.3145741) with tilt (-1.9352807e-14 -1.174688e-15 -6.4702688e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213375 estimated absolute RMS force accuracy = 1.6161142e-05 estimated relative force accuracy = 1.1223292e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017033921 -11.592726 698845.7 698845.68 698845.65 -0.013187719 -0.0067511601 0.018583978 -11.592726 698845.7 698845.68 698845.65 -0.013187719 -0.0067511601 0.018583978 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7611966e-06 -2.7605063e-06 -2.7605063e-06) to (6.3161531 6.3145741 6.3145741) with tilt (-1.9352807e-14 -1.174688e-15 -6.4702688e-15) triclinic box = (-2.7611966e-06 -2.7611966e-06 -2.7605063e-06) to (6.3161531 6.3161531 6.3145741) with tilt (-1.9352807e-14 -1.174688e-15 -6.4702688e-15) triclinic box = (-2.7611966e-06 -2.7611966e-06 -2.7611966e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-1.9352807e-14 -1.174688e-15 -6.4702688e-15) triclinic box = (-2.7611966e-06 -2.7611966e-06 -2.7611966e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-1.9357646e-14 -1.174688e-15 -6.4702688e-15) triclinic box = (-2.7611966e-06 -2.7611966e-06 -2.7611966e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-1.9357646e-14 -1.1749817e-15 -6.4702688e-15) triclinic box = (-2.7611966e-06 -2.7611966e-06 -2.7611966e-06) to (6.3161531 6.3161531 6.3161531) with tilt (-1.9357646e-14 -1.1749817e-15 -6.4718868e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213118 estimated absolute RMS force accuracy = 1.6159893e-05 estimated relative force accuracy = 1.1222425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017127196 -11.590338 697459.47 697459.48 697459.47 0.026142326 -0.00085391066 0.019878504 -11.590338 697459.47 697459.48 697459.47 0.026142326 -0.00085391066 0.019878504 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7618869e-06 -2.7611966e-06 -2.7611966e-06) to (6.3177322 6.3161531 6.3161531) with tilt (-1.9357646e-14 -1.1749817e-15 -6.4718868e-15) triclinic box = (-2.7618869e-06 -2.7618869e-06 -2.7611966e-06) to (6.3177322 6.3177322 6.3161531) with tilt (-1.9357646e-14 -1.1749817e-15 -6.4718868e-15) triclinic box = (-2.7618869e-06 -2.7618869e-06 -2.7618869e-06) to (6.3177322 6.3177322 6.3177322) with tilt (-1.9357646e-14 -1.1749817e-15 -6.4718868e-15) triclinic box = (-2.7618869e-06 -2.7618869e-06 -2.7618869e-06) to (6.3177322 6.3177322 6.3177322) with tilt (-1.9362486e-14 -1.1749817e-15 -6.4718868e-15) triclinic box = (-2.7618869e-06 -2.7618869e-06 -2.7618869e-06) to (6.3177322 6.3177322 6.3177322) with tilt (-1.9362486e-14 -1.1752755e-15 -6.4718868e-15) triclinic box = (-2.7618869e-06 -2.7618869e-06 -2.7618869e-06) to (6.3177322 6.3177322 6.3177322) with tilt (-1.9362486e-14 -1.1752755e-15 -6.4735048e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821286 estimated absolute RMS force accuracy = 1.6158645e-05 estimated relative force accuracy = 1.1221558e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017207694 -11.587953 696074.84 696074.9 696074.87 0.030474301 -0.017197064 0.013974464 -11.587953 696074.84 696074.9 696074.87 0.030474301 -0.017197064 0.013974464 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35308 ave 35308 max 35308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35308 Ave neighs/atom = 1765.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7625772e-06 -2.7618869e-06 -2.7618869e-06) to (6.3193112 6.3177322 6.3177322) with tilt (-1.9362486e-14 -1.1752755e-15 -6.4735048e-15) triclinic box = (-2.7625772e-06 -2.7625772e-06 -2.7618869e-06) to (6.3193112 6.3193112 6.3177322) with tilt (-1.9362486e-14 -1.1752755e-15 -6.4735048e-15) triclinic box = (-2.7625772e-06 -2.7625772e-06 -2.7625772e-06) to (6.3193112 6.3193112 6.3193112) with tilt (-1.9362486e-14 -1.1752755e-15 -6.4735048e-15) triclinic box = (-2.7625772e-06 -2.7625772e-06 -2.7625772e-06) to (6.3193112 6.3193112 6.3193112) with tilt (-1.9367325e-14 -1.1752755e-15 -6.4735048e-15) triclinic box = (-2.7625772e-06 -2.7625772e-06 -2.7625772e-06) to (6.3193112 6.3193112 6.3193112) with tilt (-1.9367325e-14 -1.1755692e-15 -6.4735048e-15) triclinic box = (-2.7625772e-06 -2.7625772e-06 -2.7625772e-06) to (6.3193112 6.3193112 6.3193112) with tilt (-1.9367325e-14 -1.1755692e-15 -6.4751227e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18212603 estimated absolute RMS force accuracy = 1.6157399e-05 estimated relative force accuracy = 1.1220692e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017288107 -11.585578 694692.72 694692.71 694692.73 -0.0031643856 -0.0057382915 -0.009349514 -11.585578 694692.72 694692.71 694692.73 -0.0031643856 -0.0057382915 -0.009349514 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35308 ave 35308 max 35308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35308 Ave neighs/atom = 1765.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7632675e-06 -2.7625772e-06 -2.7625772e-06) to (6.3208903 6.3193112 6.3193112) with tilt (-1.9367325e-14 -1.1755692e-15 -6.4751227e-15) triclinic box = (-2.7632675e-06 -2.7632675e-06 -2.7625772e-06) to (6.3208903 6.3208903 6.3193112) with tilt (-1.9367325e-14 -1.1755692e-15 -6.4751227e-15) triclinic box = (-2.7632675e-06 -2.7632675e-06 -2.7632675e-06) to (6.3208903 6.3208903 6.3208903) with tilt (-1.9367325e-14 -1.1755692e-15 -6.4751227e-15) triclinic box = (-2.7632675e-06 -2.7632675e-06 -2.7632675e-06) to (6.3208903 6.3208903 6.3208903) with tilt (-1.9372165e-14 -1.1755692e-15 -6.4751227e-15) triclinic box = (-2.7632675e-06 -2.7632675e-06 -2.7632675e-06) to (6.3208903 6.3208903 6.3208903) with tilt (-1.9372165e-14 -1.175863e-15 -6.4751227e-15) triclinic box = (-2.7632675e-06 -2.7632675e-06 -2.7632675e-06) to (6.3208903 6.3208903 6.3208903) with tilt (-1.9372165e-14 -1.175863e-15 -6.4767407e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18212346 estimated absolute RMS force accuracy = 1.6156153e-05 estimated relative force accuracy = 1.1219828e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017380459 -11.583199 693314.03 693313.99 693313.98 -0.02152847 0.036091772 -0.021926636 -11.583199 693314.03 693313.99 693313.98 -0.02152847 0.036091772 -0.021926636 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7639578e-06 -2.7632675e-06 -2.7632675e-06) to (6.3224693 6.3208903 6.3208903) with tilt (-1.9372165e-14 -1.175863e-15 -6.4767407e-15) triclinic box = (-2.7639578e-06 -2.7639578e-06 -2.7632675e-06) to (6.3224693 6.3224693 6.3208903) with tilt (-1.9372165e-14 -1.175863e-15 -6.4767407e-15) triclinic box = (-2.7639578e-06 -2.7639578e-06 -2.7639578e-06) to (6.3224693 6.3224693 6.3224693) with tilt (-1.9372165e-14 -1.175863e-15 -6.4767407e-15) triclinic box = (-2.7639578e-06 -2.7639578e-06 -2.7639578e-06) to (6.3224693 6.3224693 6.3224693) with tilt (-1.9377004e-14 -1.175863e-15 -6.4767407e-15) triclinic box = (-2.7639578e-06 -2.7639578e-06 -2.7639578e-06) to (6.3224693 6.3224693 6.3224693) with tilt (-1.9377004e-14 -1.1761567e-15 -6.4767407e-15) triclinic box = (-2.7639578e-06 -2.7639578e-06 -2.7639578e-06) to (6.3224693 6.3224693 6.3224693) with tilt (-1.9377004e-14 -1.1761567e-15 -6.4783587e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18212089 estimated absolute RMS force accuracy = 1.6154909e-05 estimated relative force accuracy = 1.1218963e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017462874 -11.58081 691939.57 691939.59 691939.59 0.014114976 0.016608487 -0.0069316748 -11.58081 691939.57 691939.59 691939.59 0.014114976 0.016608487 -0.0069316748 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7646481e-06 -2.7639578e-06 -2.7639578e-06) to (6.3240483 6.3224693 6.3224693) with tilt (-1.9377004e-14 -1.1761567e-15 -6.4783587e-15) triclinic box = (-2.7646481e-06 -2.7646481e-06 -2.7639578e-06) to (6.3240483 6.3240483 6.3224693) with tilt (-1.9377004e-14 -1.1761567e-15 -6.4783587e-15) triclinic box = (-2.7646481e-06 -2.7646481e-06 -2.7646481e-06) to (6.3240483 6.3240483 6.3240483) with tilt (-1.9377004e-14 -1.1761567e-15 -6.4783587e-15) triclinic box = (-2.7646481e-06 -2.7646481e-06 -2.7646481e-06) to (6.3240483 6.3240483 6.3240483) with tilt (-1.9381843e-14 -1.1761567e-15 -6.4783587e-15) triclinic box = (-2.7646481e-06 -2.7646481e-06 -2.7646481e-06) to (6.3240483 6.3240483 6.3240483) with tilt (-1.9381843e-14 -1.1764505e-15 -6.4783587e-15) triclinic box = (-2.7646481e-06 -2.7646481e-06 -2.7646481e-06) to (6.3240483 6.3240483 6.3240483) with tilt (-1.9381843e-14 -1.1764505e-15 -6.4799766e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18211832 estimated absolute RMS force accuracy = 1.6153666e-05 estimated relative force accuracy = 1.12181e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017542646 -11.578439 690565.98 690566 690565.98 0.0010831206 -0.0046419081 0.021999537 -11.578439 690565.98 690566 690565.98 0.0010831206 -0.0046419081 0.021999537 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7653384e-06 -2.7646481e-06 -2.7646481e-06) to (6.3256274 6.3240483 6.3240483) with tilt (-1.9381843e-14 -1.1764505e-15 -6.4799766e-15) triclinic box = (-2.7653384e-06 -2.7653384e-06 -2.7646481e-06) to (6.3256274 6.3256274 6.3240483) with tilt (-1.9381843e-14 -1.1764505e-15 -6.4799766e-15) triclinic box = (-2.7653384e-06 -2.7653384e-06 -2.7653384e-06) to (6.3256274 6.3256274 6.3256274) with tilt (-1.9381843e-14 -1.1764505e-15 -6.4799766e-15) triclinic box = (-2.7653384e-06 -2.7653384e-06 -2.7653384e-06) to (6.3256274 6.3256274 6.3256274) with tilt (-1.9386683e-14 -1.1764505e-15 -6.4799766e-15) triclinic box = (-2.7653384e-06 -2.7653384e-06 -2.7653384e-06) to (6.3256274 6.3256274 6.3256274) with tilt (-1.9386683e-14 -1.1767442e-15 -6.4799766e-15) triclinic box = (-2.7653384e-06 -2.7653384e-06 -2.7653384e-06) to (6.3256274 6.3256274 6.3256274) with tilt (-1.9386683e-14 -1.1767442e-15 -6.4815946e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18211575 estimated absolute RMS force accuracy = 1.6152424e-05 estimated relative force accuracy = 1.1217238e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.001762725 -11.576052 689190.81 689190.77 689190.75 0.016638966 -0.0066723524 -0.0012036791 -11.576052 689190.81 689190.77 689190.75 0.016638966 -0.0066723524 -0.0012036791 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7660287e-06 -2.7653384e-06 -2.7653384e-06) to (6.3272064 6.3256274 6.3256274) with tilt (-1.9386683e-14 -1.1767442e-15 -6.4815946e-15) triclinic box = (-2.7660287e-06 -2.7660287e-06 -2.7653384e-06) to (6.3272064 6.3272064 6.3256274) with tilt (-1.9386683e-14 -1.1767442e-15 -6.4815946e-15) triclinic box = (-2.7660287e-06 -2.7660287e-06 -2.7660287e-06) to (6.3272064 6.3272064 6.3272064) with tilt (-1.9386683e-14 -1.1767442e-15 -6.4815946e-15) triclinic box = (-2.7660287e-06 -2.7660287e-06 -2.7660287e-06) to (6.3272064 6.3272064 6.3272064) with tilt (-1.9391522e-14 -1.1767442e-15 -6.4815946e-15) triclinic box = (-2.7660287e-06 -2.7660287e-06 -2.7660287e-06) to (6.3272064 6.3272064 6.3272064) with tilt (-1.9391522e-14 -1.1770379e-15 -6.4815946e-15) triclinic box = (-2.7660287e-06 -2.7660287e-06 -2.7660287e-06) to (6.3272064 6.3272064 6.3272064) with tilt (-1.9391522e-14 -1.1770379e-15 -6.4832126e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18211318 estimated absolute RMS force accuracy = 1.6151183e-05 estimated relative force accuracy = 1.1216376e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017706377 -11.573679 687823.58 687823.59 687823.59 0.00090004388 0.0042140864 0.014239939 -11.573679 687823.58 687823.59 687823.59 0.00090004388 0.0042140864 0.014239939 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.766719e-06 -2.7660287e-06 -2.7660287e-06) to (6.3287855 6.3272064 6.3272064) with tilt (-1.9391522e-14 -1.1770379e-15 -6.4832126e-15) triclinic box = (-2.766719e-06 -2.766719e-06 -2.7660287e-06) to (6.3287855 6.3287855 6.3272064) with tilt (-1.9391522e-14 -1.1770379e-15 -6.4832126e-15) triclinic box = (-2.766719e-06 -2.766719e-06 -2.766719e-06) to (6.3287855 6.3287855 6.3287855) with tilt (-1.9391522e-14 -1.1770379e-15 -6.4832126e-15) triclinic box = (-2.766719e-06 -2.766719e-06 -2.766719e-06) to (6.3287855 6.3287855 6.3287855) with tilt (-1.9396362e-14 -1.1770379e-15 -6.4832126e-15) triclinic box = (-2.766719e-06 -2.766719e-06 -2.766719e-06) to (6.3287855 6.3287855 6.3287855) with tilt (-1.9396362e-14 -1.1773317e-15 -6.4832126e-15) triclinic box = (-2.766719e-06 -2.766719e-06 -2.766719e-06) to (6.3287855 6.3287855 6.3287855) with tilt (-1.9396362e-14 -1.1773317e-15 -6.4848306e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18211061 estimated absolute RMS force accuracy = 1.6149943e-05 estimated relative force accuracy = 1.1215515e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017798541 -11.571304 686459.12 686459.08 686459.08 0.0091602933 0.015489153 -0.0098352125 -11.571304 686459.12 686459.08 686459.08 0.0091602933 0.015489153 -0.0098352125 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7674093e-06 -2.766719e-06 -2.766719e-06) to (6.3303645 6.3287855 6.3287855) with tilt (-1.9396362e-14 -1.1773317e-15 -6.4848306e-15) triclinic box = (-2.7674093e-06 -2.7674093e-06 -2.766719e-06) to (6.3303645 6.3303645 6.3287855) with tilt (-1.9396362e-14 -1.1773317e-15 -6.4848306e-15) triclinic box = (-2.7674093e-06 -2.7674093e-06 -2.7674093e-06) to (6.3303645 6.3303645 6.3303645) with tilt (-1.9396362e-14 -1.1773317e-15 -6.4848306e-15) triclinic box = (-2.7674093e-06 -2.7674093e-06 -2.7674093e-06) to (6.3303645 6.3303645 6.3303645) with tilt (-1.9401201e-14 -1.1773317e-15 -6.4848306e-15) triclinic box = (-2.7674093e-06 -2.7674093e-06 -2.7674093e-06) to (6.3303645 6.3303645 6.3303645) with tilt (-1.9401201e-14 -1.1776254e-15 -6.4848306e-15) triclinic box = (-2.7674093e-06 -2.7674093e-06 -2.7674093e-06) to (6.3303645 6.3303645 6.3303645) with tilt (-1.9401201e-14 -1.1776254e-15 -6.4864485e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18210804 estimated absolute RMS force accuracy = 1.6148705e-05 estimated relative force accuracy = 1.1214655e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017866257 -11.568908 685101.15 685101.15 685101.12 -0.0059359767 -0.01659979 0.012223232 -11.568908 685101.15 685101.15 685101.12 -0.0059359767 -0.01659979 0.012223232 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7680996e-06 -2.7674093e-06 -2.7674093e-06) to (6.3319435 6.3303645 6.3303645) with tilt (-1.9401201e-14 -1.1776254e-15 -6.4864485e-15) triclinic box = (-2.7680996e-06 -2.7680996e-06 -2.7674093e-06) to (6.3319435 6.3319435 6.3303645) with tilt (-1.9401201e-14 -1.1776254e-15 -6.4864485e-15) triclinic box = (-2.7680996e-06 -2.7680996e-06 -2.7680996e-06) to (6.3319435 6.3319435 6.3319435) with tilt (-1.9401201e-14 -1.1776254e-15 -6.4864485e-15) triclinic box = (-2.7680996e-06 -2.7680996e-06 -2.7680996e-06) to (6.3319435 6.3319435 6.3319435) with tilt (-1.9406041e-14 -1.1776254e-15 -6.4864485e-15) triclinic box = (-2.7680996e-06 -2.7680996e-06 -2.7680996e-06) to (6.3319435 6.3319435 6.3319435) with tilt (-1.9406041e-14 -1.1779192e-15 -6.4864485e-15) triclinic box = (-2.7680996e-06 -2.7680996e-06 -2.7680996e-06) to (6.3319435 6.3319435 6.3319435) with tilt (-1.9406041e-14 -1.1779192e-15 -6.4880665e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18210547 estimated absolute RMS force accuracy = 1.6147468e-05 estimated relative force accuracy = 1.1213796e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0017946499 -11.566538 683741.92 683741.91 683741.9 0.0089024013 0.0051354531 0.01316102 -11.566538 683741.92 683741.91 683741.9 0.0089024013 0.0051354531 0.01316102 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7687899e-06 -2.7680996e-06 -2.7680996e-06) to (6.3335226 6.3319435 6.3319435) with tilt (-1.9406041e-14 -1.1779192e-15 -6.4880665e-15) triclinic box = (-2.7687899e-06 -2.7687899e-06 -2.7680996e-06) to (6.3335226 6.3335226 6.3319435) with tilt (-1.9406041e-14 -1.1779192e-15 -6.4880665e-15) triclinic box = (-2.7687899e-06 -2.7687899e-06 -2.7687899e-06) to (6.3335226 6.3335226 6.3335226) with tilt (-1.9406041e-14 -1.1779192e-15 -6.4880665e-15) triclinic box = (-2.7687899e-06 -2.7687899e-06 -2.7687899e-06) to (6.3335226 6.3335226 6.3335226) with tilt (-1.941088e-14 -1.1779192e-15 -6.4880665e-15) triclinic box = (-2.7687899e-06 -2.7687899e-06 -2.7687899e-06) to (6.3335226 6.3335226 6.3335226) with tilt (-1.941088e-14 -1.1782129e-15 -6.4880665e-15) triclinic box = (-2.7687899e-06 -2.7687899e-06 -2.7687899e-06) to (6.3335226 6.3335226 6.3335226) with tilt (-1.941088e-14 -1.1782129e-15 -6.4896845e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821029 estimated absolute RMS force accuracy = 1.6146231e-05 estimated relative force accuracy = 1.1212937e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0018044012 -11.564161 682386.47 682386.46 682386.46 -0.0047358155 0.014600159 -0.014844533 -11.564161 682386.47 682386.46 682386.46 -0.0047358155 0.014600159 -0.014844533 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7694802e-06 -2.7687899e-06 -2.7687899e-06) to (6.3351016 6.3335226 6.3335226) with tilt (-1.941088e-14 -1.1782129e-15 -6.4896845e-15) triclinic box = (-2.7694802e-06 -2.7694802e-06 -2.7687899e-06) to (6.3351016 6.3351016 6.3335226) with tilt (-1.941088e-14 -1.1782129e-15 -6.4896845e-15) triclinic box = (-2.7694802e-06 -2.7694802e-06 -2.7694802e-06) to (6.3351016 6.3351016 6.3351016) with tilt (-1.941088e-14 -1.1782129e-15 -6.4896845e-15) triclinic box = (-2.7694802e-06 -2.7694802e-06 -2.7694802e-06) to (6.3351016 6.3351016 6.3351016) with tilt (-1.9415719e-14 -1.1782129e-15 -6.4896845e-15) triclinic box = (-2.7694802e-06 -2.7694802e-06 -2.7694802e-06) to (6.3351016 6.3351016 6.3351016) with tilt (-1.9415719e-14 -1.1785067e-15 -6.4896845e-15) triclinic box = (-2.7694802e-06 -2.7694802e-06 -2.7694802e-06) to (6.3351016 6.3351016 6.3351016) with tilt (-1.9415719e-14 -1.1785067e-15 -6.4913024e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18210034 estimated absolute RMS force accuracy = 1.6144996e-05 estimated relative force accuracy = 1.1212079e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0018127849 -11.561777 681034.03 681033.99 681034.02 0.0058657999 -0.00835163 -0.015783091 -11.561777 681034.03 681033.99 681034.02 0.0058657999 -0.00835163 -0.015783091 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7701705e-06 -2.7694802e-06 -2.7694802e-06) to (6.3366806 6.3351016 6.3351016) with tilt (-1.9415719e-14 -1.1785067e-15 -6.4913024e-15) triclinic box = (-2.7701705e-06 -2.7701705e-06 -2.7694802e-06) to (6.3366806 6.3366806 6.3351016) with tilt (-1.9415719e-14 -1.1785067e-15 -6.4913024e-15) triclinic box = (-2.7701705e-06 -2.7701705e-06 -2.7701705e-06) to (6.3366806 6.3366806 6.3366806) with tilt (-1.9415719e-14 -1.1785067e-15 -6.4913024e-15) triclinic box = (-2.7701705e-06 -2.7701705e-06 -2.7701705e-06) to (6.3366806 6.3366806 6.3366806) with tilt (-1.9420559e-14 -1.1785067e-15 -6.4913024e-15) triclinic box = (-2.7701705e-06 -2.7701705e-06 -2.7701705e-06) to (6.3366806 6.3366806 6.3366806) with tilt (-1.9420559e-14 -1.1788004e-15 -6.4913024e-15) triclinic box = (-2.7701705e-06 -2.7701705e-06 -2.7701705e-06) to (6.3366806 6.3366806 6.3366806) with tilt (-1.9420559e-14 -1.1788004e-15 -6.4929204e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18209777 estimated absolute RMS force accuracy = 1.6143762e-05 estimated relative force accuracy = 1.1211222e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0018191849 -11.559396 679684.31 679684.32 679684.3 -0.0051494523 -0.018029274 0.0026768565 -11.559396 679684.31 679684.32 679684.3 -0.0051494523 -0.018029274 0.0026768565 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7708608e-06 -2.7701705e-06 -2.7701705e-06) to (6.3382597 6.3366806 6.3366806) with tilt (-1.9420559e-14 -1.1788004e-15 -6.4929204e-15) triclinic box = (-2.7708608e-06 -2.7708608e-06 -2.7701705e-06) to (6.3382597 6.3382597 6.3366806) with tilt (-1.9420559e-14 -1.1788004e-15 -6.4929204e-15) triclinic box = (-2.7708608e-06 -2.7708608e-06 -2.7708608e-06) to (6.3382597 6.3382597 6.3382597) with tilt (-1.9420559e-14 -1.1788004e-15 -6.4929204e-15) triclinic box = (-2.7708608e-06 -2.7708608e-06 -2.7708608e-06) to (6.3382597 6.3382597 6.3382597) with tilt (-1.9425398e-14 -1.1788004e-15 -6.4929204e-15) triclinic box = (-2.7708608e-06 -2.7708608e-06 -2.7708608e-06) to (6.3382597 6.3382597 6.3382597) with tilt (-1.9425398e-14 -1.1790942e-15 -6.4929204e-15) triclinic box = (-2.7708608e-06 -2.7708608e-06 -2.7708608e-06) to (6.3382597 6.3382597 6.3382597) with tilt (-1.9425398e-14 -1.1790942e-15 -6.4945384e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1820952 estimated absolute RMS force accuracy = 1.6142529e-05 estimated relative force accuracy = 1.1210366e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.001828972 -11.557025 678334.62 678334.6 678334.58 0.0015211142 0.0028823216 -0.0044101049 -11.557025 678334.62 678334.6 678334.58 0.0015211142 0.0028823216 -0.0044101049 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7715511e-06 -2.7708608e-06 -2.7708608e-06) to (6.3398387 6.3382597 6.3382597) with tilt (-1.9425398e-14 -1.1790942e-15 -6.4945384e-15) triclinic box = (-2.7715511e-06 -2.7715511e-06 -2.7708608e-06) to (6.3398387 6.3398387 6.3382597) with tilt (-1.9425398e-14 -1.1790942e-15 -6.4945384e-15) triclinic box = (-2.7715511e-06 -2.7715511e-06 -2.7715511e-06) to (6.3398387 6.3398387 6.3398387) with tilt (-1.9425398e-14 -1.1790942e-15 -6.4945384e-15) triclinic box = (-2.7715511e-06 -2.7715511e-06 -2.7715511e-06) to (6.3398387 6.3398387 6.3398387) with tilt (-1.9430238e-14 -1.1790942e-15 -6.4945384e-15) triclinic box = (-2.7715511e-06 -2.7715511e-06 -2.7715511e-06) to (6.3398387 6.3398387 6.3398387) with tilt (-1.9430238e-14 -1.1793879e-15 -6.4945384e-15) triclinic box = (-2.7715511e-06 -2.7715511e-06 -2.7715511e-06) to (6.3398387 6.3398387 6.3398387) with tilt (-1.9430238e-14 -1.1793879e-15 -6.4961564e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18209264 estimated absolute RMS force accuracy = 1.6141298e-05 estimated relative force accuracy = 1.1209511e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0018375376 -11.554648 676990.49 676990.45 676990.46 0.0057030641 -0.0062705664 -0.031912413 -11.554648 676990.49 676990.45 676990.46 0.0057030641 -0.0062705664 -0.031912413 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7722414e-06 -2.7715511e-06 -2.7715511e-06) to (6.3414178 6.3398387 6.3398387) with tilt (-1.9430238e-14 -1.1793879e-15 -6.4961564e-15) triclinic box = (-2.7722414e-06 -2.7722414e-06 -2.7715511e-06) to (6.3414178 6.3414178 6.3398387) with tilt (-1.9430238e-14 -1.1793879e-15 -6.4961564e-15) triclinic box = (-2.7722414e-06 -2.7722414e-06 -2.7722414e-06) to (6.3414178 6.3414178 6.3414178) with tilt (-1.9430238e-14 -1.1793879e-15 -6.4961564e-15) triclinic box = (-2.7722414e-06 -2.7722414e-06 -2.7722414e-06) to (6.3414178 6.3414178 6.3414178) with tilt (-1.9435077e-14 -1.1793879e-15 -6.4961564e-15) triclinic box = (-2.7722414e-06 -2.7722414e-06 -2.7722414e-06) to (6.3414178 6.3414178 6.3414178) with tilt (-1.9435077e-14 -1.1796817e-15 -6.4961564e-15) triclinic box = (-2.7722414e-06 -2.7722414e-06 -2.7722414e-06) to (6.3414178 6.3414178 6.3414178) with tilt (-1.9435077e-14 -1.1796817e-15 -6.4977743e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18209007 estimated absolute RMS force accuracy = 1.6140067e-05 estimated relative force accuracy = 1.1208656e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0018436004 -11.552261 675649.75 675649.75 675649.76 -0.025586626 0.0064590448 -0.016113089 -11.552261 675649.75 675649.75 675649.76 -0.025586626 0.0064590448 -0.016113089 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7729317e-06 -2.7722414e-06 -2.7722414e-06) to (6.3429968 6.3414178 6.3414178) with tilt (-1.9435077e-14 -1.1796817e-15 -6.4977743e-15) triclinic box = (-2.7729317e-06 -2.7729317e-06 -2.7722414e-06) to (6.3429968 6.3429968 6.3414178) with tilt (-1.9435077e-14 -1.1796817e-15 -6.4977743e-15) triclinic box = (-2.7729317e-06 -2.7729317e-06 -2.7729317e-06) to (6.3429968 6.3429968 6.3429968) with tilt (-1.9435077e-14 -1.1796817e-15 -6.4977743e-15) triclinic box = (-2.7729317e-06 -2.7729317e-06 -2.7729317e-06) to (6.3429968 6.3429968 6.3429968) with tilt (-1.9439916e-14 -1.1796817e-15 -6.4977743e-15) triclinic box = (-2.7729317e-06 -2.7729317e-06 -2.7729317e-06) to (6.3429968 6.3429968 6.3429968) with tilt (-1.9439916e-14 -1.1799754e-15 -6.4977743e-15) triclinic box = (-2.7729317e-06 -2.7729317e-06 -2.7729317e-06) to (6.3429968 6.3429968 6.3429968) with tilt (-1.9439916e-14 -1.1799754e-15 -6.4993923e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18208751 estimated absolute RMS force accuracy = 1.6138838e-05 estimated relative force accuracy = 1.1207802e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0018522347 -11.549888 674310.18 674310.22 674310.23 0.013123947 -0.0070488092 -0.001199362 -11.549888 674310.18 674310.22 674310.23 0.013123947 -0.0070488092 -0.001199362 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35212 ave 35212 max 35212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35212 Ave neighs/atom = 1760.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.773622e-06 -2.7729317e-06 -2.7729317e-06) to (6.3445758 6.3429968 6.3429968) with tilt (-1.9439916e-14 -1.1799754e-15 -6.4993923e-15) triclinic box = (-2.773622e-06 -2.773622e-06 -2.7729317e-06) to (6.3445758 6.3445758 6.3429968) with tilt (-1.9439916e-14 -1.1799754e-15 -6.4993923e-15) triclinic box = (-2.773622e-06 -2.773622e-06 -2.773622e-06) to (6.3445758 6.3445758 6.3445758) with tilt (-1.9439916e-14 -1.1799754e-15 -6.4993923e-15) triclinic box = (-2.773622e-06 -2.773622e-06 -2.773622e-06) to (6.3445758 6.3445758 6.3445758) with tilt (-1.9444756e-14 -1.1799754e-15 -6.4993923e-15) triclinic box = (-2.773622e-06 -2.773622e-06 -2.773622e-06) to (6.3445758 6.3445758 6.3445758) with tilt (-1.9444756e-14 -1.1802691e-15 -6.4993923e-15) triclinic box = (-2.773622e-06 -2.773622e-06 -2.773622e-06) to (6.3445758 6.3445758 6.3445758) with tilt (-1.9444756e-14 -1.1802691e-15 -6.5010103e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18208495 estimated absolute RMS force accuracy = 1.6137609e-05 estimated relative force accuracy = 1.1206949e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.001862055 -11.547507 672974.72 672974.69 672974.73 0.029846867 0.022073163 0.00098812837 -11.547507 672974.72 672974.69 672974.73 0.029846867 0.022073163 0.00098812837 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7743123e-06 -2.773622e-06 -2.773622e-06) to (6.3461549 6.3445758 6.3445758) with tilt (-1.9444756e-14 -1.1802691e-15 -6.5010103e-15) triclinic box = (-2.7743123e-06 -2.7743123e-06 -2.773622e-06) to (6.3461549 6.3461549 6.3445758) with tilt (-1.9444756e-14 -1.1802691e-15 -6.5010103e-15) triclinic box = (-2.7743123e-06 -2.7743123e-06 -2.7743123e-06) to (6.3461549 6.3461549 6.3461549) with tilt (-1.9444756e-14 -1.1802691e-15 -6.5010103e-15) triclinic box = (-2.7743123e-06 -2.7743123e-06 -2.7743123e-06) to (6.3461549 6.3461549 6.3461549) with tilt (-1.9449595e-14 -1.1802691e-15 -6.5010103e-15) triclinic box = (-2.7743123e-06 -2.7743123e-06 -2.7743123e-06) to (6.3461549 6.3461549 6.3461549) with tilt (-1.9449595e-14 -1.1805629e-15 -6.5010103e-15) triclinic box = (-2.7743123e-06 -2.7743123e-06 -2.7743123e-06) to (6.3461549 6.3461549 6.3461549) with tilt (-1.9449595e-14 -1.1805629e-15 -6.5026282e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18208239 estimated absolute RMS force accuracy = 1.6136382e-05 estimated relative force accuracy = 1.1206097e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0018698163 -11.545131 671641.41 671641.4 671641.43 0.036117653 0.014638122 -0.0011431428 -11.545131 671641.41 671641.4 671641.43 0.036117653 0.014638122 -0.0011431428 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7750026e-06 -2.7743123e-06 -2.7743123e-06) to (6.3477339 6.3461549 6.3461549) with tilt (-1.9449595e-14 -1.1805629e-15 -6.5026282e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7743123e-06) to (6.3477339 6.3477339 6.3461549) with tilt (-1.9449595e-14 -1.1805629e-15 -6.5026282e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9449595e-14 -1.1805629e-15 -6.5026282e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1805629e-15 -6.5026282e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1808566e-15 -6.5026282e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1808566e-15 -6.5042462e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207982 estimated absolute RMS force accuracy = 1.6135156e-05 estimated relative force accuracy = 1.1205246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1070 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0.0018790851 -11.542758 670309.57 670309.57 670309.58 -0.007021667 0.0062163678 0.00072284382 -11.542758 670309.57 670309.57 670309.58 -0.007021667 0.0062163678 0.00072284382 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 670309.5702250066679 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1808566e-15 -6.5042462e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1808566e-15 -6.5042462e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1808566e-15 -6.5042462e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1808566e-15 -6.5042462e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1808566e-15 -6.5042462e-15) triclinic box = (-2.7750026e-06 -2.7750026e-06 -2.7750026e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9454435e-14 -1.1808566e-15 -6.5042462e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207982 estimated absolute RMS force accuracy = 1.6135156e-05 estimated relative force accuracy = 1.1205246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1070 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1070 0 -11.542758 670309.57 670309.57 670309.58 -0.0070216665 0.0062163679 0.00072284335 -11.542758 670309.57 670309.57 670309.58 -0.0070216665 0.0062163679 0.00072284335 1072 0 -11.542758 670309.55 670309.54 670309.57 -0.015024995 0.0016723991 -0.0057825574 -11.542758 670309.55 670309.54 670309.57 -0.015024995 0.0016723991 -0.0057825574 Loop time of 0.0418462 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.5427583183824 -11.5427583465541 -11.5427583465541 Force two-norm initial, final = 185.34564 185.34563 Force max component initial, final = 107.00935 107.00935 Final line search alpha, max atom move = 7.129652e-12 7.6293945e-10 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036172 | 0.036172 | 0.036172 | 0.0 | 86.44 Bond | 1.0626e-05 | 1.0626e-05 | 1.0626e-05 | 0.0 | 0.03 Kspace | 0.00016458 | 0.00016458 | 0.00016458 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023202 | 0.0023202 | 0.0023202 | 0.0 | 5.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.415e-06 | 6.415e-06 | 6.415e-06 | 0.0 | 0.02 Other | | 0.003172 | | | 7.58 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207982 estimated absolute RMS force accuracy = 1.6135156e-05 estimated relative force accuracy = 1.1205246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1072 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1072 0.00187919 -11.542758 670309.5 670309.49 670309.52 -0.015025456 0.0016721324 -0.0057846875 -11.542758 670309.5 670309.49 670309.52 -0.015025456 0.0016721324 -0.0057846875 1098 0.0017237689 -11.542758 670309.88 670309.88 670309.85 -0.0055839584 0.026164784 -0.027301219 -11.542758 670309.88 670309.88 670309.85 -0.0055839584 0.026164784 -0.027301219 Loop time of 0.0303742 on 1 procs for 26 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.5427583465544 -11.5427577617808 -11.5427576703485 Force two-norm initial, final = 0.010994206 0.0099588398 Force max component initial, final = 0.00187919 0.0017237689 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028217 | 0.028217 | 0.028217 | 0.0 | 92.90 Bond | 6.285e-06 | 6.285e-06 | 6.285e-06 | 0.0 | 0.02 Kspace | 0.00013 | 0.00013 | 0.00013 | 0.0 | 0.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 6.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001696 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 53 =========================== Changing box ... triclinic box = (-2.7707651e-06 -2.7846885e-06 -2.7846885e-06) to (6.3159953 6.3477339 6.3477339) with tilt (-1.965737e-14 -1.0012208e-15 -6.4834203e-15) triclinic box = (-2.7707651e-06 -2.770765e-06 -2.7846885e-06) to (6.3159953 6.3159953 6.3477339) with tilt (-1.965737e-14 -1.0012208e-15 -6.4834203e-15) triclinic box = (-2.7707651e-06 -2.770765e-06 -2.770765e-06) to (6.3159953 6.3159953 6.3159953) with tilt (-1.965737e-14 -1.0012208e-15 -6.4834203e-15) triclinic box = (-2.7707651e-06 -2.770765e-06 -2.770765e-06) to (6.3159953 6.3159953 6.3159953) with tilt (-1.9559083e-14 -1.0012208e-15 -6.4834203e-15) triclinic box = (-2.7707651e-06 -2.770765e-06 -2.770765e-06) to (6.3159953 6.3159953 6.3159953) with tilt (-1.9559083e-14 -9.9621466e-16 -6.4834203e-15) triclinic box = (-2.7707651e-06 -2.770765e-06 -2.770765e-06) to (6.3159953 6.3159953 6.3159953) with tilt (-1.9559083e-14 -9.9621466e-16 -6.4510032e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18213143 estimated absolute RMS force accuracy = 1.6160018e-05 estimated relative force accuracy = 1.1222511e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0015604426 -11.590576 697598.23 697598.23 697598.18 -0.0097935402 0.022682873 -0.01619071 -11.590576 697598.23 697598.23 697598.18 -0.0097935402 0.022682873 -0.01619071 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7714612e-06 -2.770765e-06 -2.770765e-06) to (6.3175822 6.3159953 6.3159953) with tilt (-1.9559083e-14 -9.9621466e-16 -6.4510032e-15) triclinic box = (-2.7714612e-06 -2.7714612e-06 -2.770765e-06) to (6.3175822 6.3175822 6.3159953) with tilt (-1.9559083e-14 -9.9621466e-16 -6.4510032e-15) triclinic box = (-2.7714612e-06 -2.7714612e-06 -2.7714612e-06) to (6.3175822 6.3175822 6.3175822) with tilt (-1.9559083e-14 -9.9621466e-16 -6.4510032e-15) triclinic box = (-2.7714612e-06 -2.7714612e-06 -2.7714612e-06) to (6.3175822 6.3175822 6.3175822) with tilt (-1.9563997e-14 -9.9621466e-16 -6.4510032e-15) triclinic box = (-2.7714612e-06 -2.7714612e-06 -2.7714612e-06) to (6.3175822 6.3175822 6.3175822) with tilt (-1.9563997e-14 -9.9646497e-16 -6.4510032e-15) triclinic box = (-2.7714612e-06 -2.7714612e-06 -2.7714612e-06) to (6.3175822 6.3175822 6.3175822) with tilt (-1.9563997e-14 -9.9646497e-16 -6.4526241e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18212885 estimated absolute RMS force accuracy = 1.6158764e-05 estimated relative force accuracy = 1.122164e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0015681032 -11.588178 696206.67 696206.63 696206.63 0.01675608 0.014375985 0.0091639858 -11.588178 696206.67 696206.63 696206.63 0.01675608 0.014375985 0.0091639858 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 1775 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7721574e-06 -2.7714612e-06 -2.7714612e-06) to (6.3191691 6.3175822 6.3175822) with tilt (-1.9563997e-14 -9.9646497e-16 -6.4526241e-15) triclinic box = (-2.7721574e-06 -2.7721574e-06 -2.7714612e-06) to (6.3191691 6.3191691 6.3175822) with tilt (-1.9563997e-14 -9.9646497e-16 -6.4526241e-15) triclinic box = (-2.7721574e-06 -2.7721574e-06 -2.7721574e-06) to (6.3191691 6.3191691 6.3191691) with tilt (-1.9563997e-14 -9.9646497e-16 -6.4526241e-15) triclinic box = (-2.7721574e-06 -2.7721574e-06 -2.7721574e-06) to (6.3191691 6.3191691 6.3191691) with tilt (-1.9568911e-14 -9.9646497e-16 -6.4526241e-15) triclinic box = (-2.7721574e-06 -2.7721574e-06 -2.7721574e-06) to (6.3191691 6.3191691 6.3191691) with tilt (-1.9568911e-14 -9.9671527e-16 -6.4526241e-15) triclinic box = (-2.7721574e-06 -2.7721574e-06 -2.7721574e-06) to (6.3191691 6.3191691 6.3191691) with tilt (-1.9568911e-14 -9.9671527e-16 -6.4542449e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18212626 estimated absolute RMS force accuracy = 1.6157511e-05 estimated relative force accuracy = 1.122077e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0015759622 -11.58579 694817.38 694817.37 694817.4 0.020611819 0.02150781 -0.024738698 -11.58579 694817.38 694817.37 694817.4 0.020611819 0.02150781 -0.024738698 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35308 ave 35308 max 35308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35308 Ave neighs/atom = 1765.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7728536e-06 -2.7721574e-06 -2.7721574e-06) to (6.3207561 6.3191691 6.3191691) with tilt (-1.9568911e-14 -9.9671527e-16 -6.4542449e-15) triclinic box = (-2.7728536e-06 -2.7728536e-06 -2.7721574e-06) to (6.3207561 6.3207561 6.3191691) with tilt (-1.9568911e-14 -9.9671527e-16 -6.4542449e-15) triclinic box = (-2.7728536e-06 -2.7728536e-06 -2.7728536e-06) to (6.3207561 6.3207561 6.3207561) with tilt (-1.9568911e-14 -9.9671527e-16 -6.4542449e-15) triclinic box = (-2.7728536e-06 -2.7728536e-06 -2.7728536e-06) to (6.3207561 6.3207561 6.3207561) with tilt (-1.9573826e-14 -9.9671527e-16 -6.4542449e-15) triclinic box = (-2.7728536e-06 -2.7728536e-06 -2.7728536e-06) to (6.3207561 6.3207561 6.3207561) with tilt (-1.9573826e-14 -9.9696558e-16 -6.4542449e-15) triclinic box = (-2.7728536e-06 -2.7728536e-06 -2.7728536e-06) to (6.3207561 6.3207561 6.3207561) with tilt (-1.9573826e-14 -9.9696558e-16 -6.4558658e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18212368 estimated absolute RMS force accuracy = 1.6156259e-05 estimated relative force accuracy = 1.1219901e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0015852709 -11.583401 693431.33 693431.33 693431.32 -0.011213704 0.016518495 -0.015137753 -11.583401 693431.33 693431.33 693431.32 -0.011213704 0.016518495 -0.015137753 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7735497e-06 -2.7728536e-06 -2.7728536e-06) to (6.322343 6.3207561 6.3207561) with tilt (-1.9573826e-14 -9.9696558e-16 -6.4558658e-15) triclinic box = (-2.7735497e-06 -2.7735497e-06 -2.7728536e-06) to (6.322343 6.322343 6.3207561) with tilt (-1.9573826e-14 -9.9696558e-16 -6.4558658e-15) triclinic box = (-2.7735497e-06 -2.7735497e-06 -2.7735497e-06) to (6.322343 6.322343 6.322343) with tilt (-1.9573826e-14 -9.9696558e-16 -6.4558658e-15) triclinic box = (-2.7735497e-06 -2.7735497e-06 -2.7735497e-06) to (6.322343 6.322343 6.322343) with tilt (-1.957874e-14 -9.9696558e-16 -6.4558658e-15) triclinic box = (-2.7735497e-06 -2.7735497e-06 -2.7735497e-06) to (6.322343 6.322343 6.322343) with tilt (-1.957874e-14 -9.9721588e-16 -6.4558658e-15) triclinic box = (-2.7735497e-06 -2.7735497e-06 -2.7735497e-06) to (6.322343 6.322343 6.322343) with tilt (-1.957874e-14 -9.9721588e-16 -6.4574866e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18212109 estimated absolute RMS force accuracy = 1.6155009e-05 estimated relative force accuracy = 1.1219032e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0015929876 -11.581002 692049.61 692049.57 692049.56 0.0039753025 0.027165913 -0.0048751549 -11.581002 692049.61 692049.57 692049.56 0.0039753025 0.027165913 -0.0048751549 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7742459e-06 -2.7735497e-06 -2.7735497e-06) to (6.3239299 6.322343 6.322343) with tilt (-1.957874e-14 -9.9721588e-16 -6.4574866e-15) triclinic box = (-2.7742459e-06 -2.7742459e-06 -2.7735497e-06) to (6.3239299 6.3239299 6.322343) with tilt (-1.957874e-14 -9.9721588e-16 -6.4574866e-15) triclinic box = (-2.7742459e-06 -2.7742459e-06 -2.7742459e-06) to (6.3239299 6.3239299 6.3239299) with tilt (-1.957874e-14 -9.9721588e-16 -6.4574866e-15) triclinic box = (-2.7742459e-06 -2.7742459e-06 -2.7742459e-06) to (6.3239299 6.3239299 6.3239299) with tilt (-1.9583654e-14 -9.9721588e-16 -6.4574866e-15) triclinic box = (-2.7742459e-06 -2.7742459e-06 -2.7742459e-06) to (6.3239299 6.3239299 6.3239299) with tilt (-1.9583654e-14 -9.9746619e-16 -6.4574866e-15) triclinic box = (-2.7742459e-06 -2.7742459e-06 -2.7742459e-06) to (6.3239299 6.3239299 6.3239299) with tilt (-1.9583654e-14 -9.9746619e-16 -6.4591075e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18211851 estimated absolute RMS force accuracy = 1.6153759e-05 estimated relative force accuracy = 1.1218165e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.001600698 -11.578616 690669.16 690669.19 690669.2 0.012448098 -0.0024382716 -0.0072889246 -11.578616 690669.16 690669.19 690669.2 0.012448098 -0.0024382716 -0.0072889246 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7749421e-06 -2.7742459e-06 -2.7742459e-06) to (6.3255169 6.3239299 6.3239299) with tilt (-1.9583654e-14 -9.9746619e-16 -6.4591075e-15) triclinic box = (-2.7749421e-06 -2.7749421e-06 -2.7742459e-06) to (6.3255169 6.3255169 6.3239299) with tilt (-1.9583654e-14 -9.9746619e-16 -6.4591075e-15) triclinic box = (-2.7749421e-06 -2.7749421e-06 -2.7749421e-06) to (6.3255169 6.3255169 6.3255169) with tilt (-1.9583654e-14 -9.9746619e-16 -6.4591075e-15) triclinic box = (-2.7749421e-06 -2.7749421e-06 -2.7749421e-06) to (6.3255169 6.3255169 6.3255169) with tilt (-1.9588569e-14 -9.9746619e-16 -6.4591075e-15) triclinic box = (-2.7749421e-06 -2.7749421e-06 -2.7749421e-06) to (6.3255169 6.3255169 6.3255169) with tilt (-1.9588569e-14 -9.9771649e-16 -6.4591075e-15) triclinic box = (-2.7749421e-06 -2.7749421e-06 -2.7749421e-06) to (6.3255169 6.3255169 6.3255169) with tilt (-1.9588569e-14 -9.9771649e-16 -6.4607284e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18211592 estimated absolute RMS force accuracy = 1.6152511e-05 estimated relative force accuracy = 1.1217298e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016095303 -11.57622 689286.66 689286.62 689286.63 0.027192475 0.010724667 0.0062536184 -11.57622 689286.66 689286.62 689286.63 0.027192475 0.010724667 0.0062536184 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7756383e-06 -2.7749421e-06 -2.7749421e-06) to (6.3271038 6.3255169 6.3255169) with tilt (-1.9588569e-14 -9.9771649e-16 -6.4607284e-15) triclinic box = (-2.7756383e-06 -2.7756382e-06 -2.7749421e-06) to (6.3271038 6.3271038 6.3255169) with tilt (-1.9588569e-14 -9.9771649e-16 -6.4607284e-15) triclinic box = (-2.7756383e-06 -2.7756382e-06 -2.7756382e-06) to (6.3271038 6.3271038 6.3271038) with tilt (-1.9588569e-14 -9.9771649e-16 -6.4607284e-15) triclinic box = (-2.7756383e-06 -2.7756382e-06 -2.7756382e-06) to (6.3271038 6.3271038 6.3271038) with tilt (-1.9593483e-14 -9.9771649e-16 -6.4607284e-15) triclinic box = (-2.7756383e-06 -2.7756382e-06 -2.7756382e-06) to (6.3271038 6.3271038 6.3271038) with tilt (-1.9593483e-14 -9.979668e-16 -6.4607284e-15) triclinic box = (-2.7756383e-06 -2.7756382e-06 -2.7756382e-06) to (6.3271038 6.3271038 6.3271038) with tilt (-1.9593483e-14 -9.979668e-16 -6.4623492e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18211334 estimated absolute RMS force accuracy = 1.6151264e-05 estimated relative force accuracy = 1.1216432e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016173087 -11.573831 687912.82 687912.82 687912.79 -0.010268791 0.00084785418 0.00096665363 -11.573831 687912.82 687912.82 687912.79 -0.010268791 0.00084785418 0.00096665363 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7763344e-06 -2.7756382e-06 -2.7756382e-06) to (6.3286907 6.3271038 6.3271038) with tilt (-1.9593483e-14 -9.979668e-16 -6.4623492e-15) triclinic box = (-2.7763344e-06 -2.7763344e-06 -2.7756382e-06) to (6.3286907 6.3286907 6.3271038) with tilt (-1.9593483e-14 -9.979668e-16 -6.4623492e-15) triclinic box = (-2.7763344e-06 -2.7763344e-06 -2.7763344e-06) to (6.3286907 6.3286907 6.3286907) with tilt (-1.9593483e-14 -9.979668e-16 -6.4623492e-15) triclinic box = (-2.7763344e-06 -2.7763344e-06 -2.7763344e-06) to (6.3286907 6.3286907 6.3286907) with tilt (-1.9598398e-14 -9.979668e-16 -6.4623492e-15) triclinic box = (-2.7763344e-06 -2.7763344e-06 -2.7763344e-06) to (6.3286907 6.3286907 6.3286907) with tilt (-1.9598398e-14 -9.982171e-16 -6.4623492e-15) triclinic box = (-2.7763344e-06 -2.7763344e-06 -2.7763344e-06) to (6.3286907 6.3286907 6.3286907) with tilt (-1.9598398e-14 -9.982171e-16 -6.4639701e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18211076 estimated absolute RMS force accuracy = 1.6150018e-05 estimated relative force accuracy = 1.1215567e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016259066 -11.571447 686541.1 686541.11 686541.1 0.0034852276 0.017746406 -0.0020372439 -11.571447 686541.1 686541.11 686541.1 0.0034852276 0.017746406 -0.0020372439 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7770306e-06 -2.7763344e-06 -2.7763344e-06) to (6.3302777 6.3286907 6.3286907) with tilt (-1.9598398e-14 -9.982171e-16 -6.4639701e-15) triclinic box = (-2.7770306e-06 -2.7770306e-06 -2.7763344e-06) to (6.3302777 6.3302777 6.3286907) with tilt (-1.9598398e-14 -9.982171e-16 -6.4639701e-15) triclinic box = (-2.7770306e-06 -2.7770306e-06 -2.7770306e-06) to (6.3302777 6.3302777 6.3302777) with tilt (-1.9598398e-14 -9.982171e-16 -6.4639701e-15) triclinic box = (-2.7770306e-06 -2.7770306e-06 -2.7770306e-06) to (6.3302777 6.3302777 6.3302777) with tilt (-1.9603312e-14 -9.982171e-16 -6.4639701e-15) triclinic box = (-2.7770306e-06 -2.7770306e-06 -2.7770306e-06) to (6.3302777 6.3302777 6.3302777) with tilt (-1.9603312e-14 -9.9846741e-16 -6.4639701e-15) triclinic box = (-2.7770306e-06 -2.7770306e-06 -2.7770306e-06) to (6.3302777 6.3302777 6.3302777) with tilt (-1.9603312e-14 -9.9846741e-16 -6.4655909e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18210818 estimated absolute RMS force accuracy = 1.6148773e-05 estimated relative force accuracy = 1.1214702e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016332424 -11.569037 685176.45 685176.45 685176.49 -0.009248227 -0.013195361 -0.0051683672 -11.569037 685176.45 685176.45 685176.49 -0.009248227 -0.013195361 -0.0051683672 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7777268e-06 -2.7770306e-06 -2.7770306e-06) to (6.3318646 6.3302777 6.3302777) with tilt (-1.9603312e-14 -9.9846741e-16 -6.4655909e-15) triclinic box = (-2.7777268e-06 -2.7777268e-06 -2.7770306e-06) to (6.3318646 6.3318646 6.3302777) with tilt (-1.9603312e-14 -9.9846741e-16 -6.4655909e-15) triclinic box = (-2.7777268e-06 -2.7777268e-06 -2.7777268e-06) to (6.3318646 6.3318646 6.3318646) with tilt (-1.9603312e-14 -9.9846741e-16 -6.4655909e-15) triclinic box = (-2.7777268e-06 -2.7777268e-06 -2.7777268e-06) to (6.3318646 6.3318646 6.3318646) with tilt (-1.9608226e-14 -9.9846741e-16 -6.4655909e-15) triclinic box = (-2.7777268e-06 -2.7777268e-06 -2.7777268e-06) to (6.3318646 6.3318646 6.3318646) with tilt (-1.9608226e-14 -9.9871771e-16 -6.4655909e-15) triclinic box = (-2.7777268e-06 -2.7777268e-06 -2.7777268e-06) to (6.3318646 6.3318646 6.3318646) with tilt (-1.9608226e-14 -9.9871771e-16 -6.4672118e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1821056 estimated absolute RMS force accuracy = 1.6147529e-05 estimated relative force accuracy = 1.1213838e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016409279 -11.566656 683810.09 683810.08 683810.08 -0.022087372 0.018030038 -0.010072964 -11.566656 683810.09 683810.08 683810.08 -0.022087372 0.018030038 -0.010072964 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7784229e-06 -2.7777268e-06 -2.7777268e-06) to (6.3334515 6.3318646 6.3318646) with tilt (-1.9608226e-14 -9.9871771e-16 -6.4672118e-15) triclinic box = (-2.7784229e-06 -2.7784229e-06 -2.7777268e-06) to (6.3334515 6.3334515 6.3318646) with tilt (-1.9608226e-14 -9.9871771e-16 -6.4672118e-15) triclinic box = (-2.7784229e-06 -2.7784229e-06 -2.7784229e-06) to (6.3334515 6.3334515 6.3334515) with tilt (-1.9608226e-14 -9.9871771e-16 -6.4672118e-15) triclinic box = (-2.7784229e-06 -2.7784229e-06 -2.7784229e-06) to (6.3334515 6.3334515 6.3334515) with tilt (-1.9613141e-14 -9.9871771e-16 -6.4672118e-15) triclinic box = (-2.7784229e-06 -2.7784229e-06 -2.7784229e-06) to (6.3334515 6.3334515 6.3334515) with tilt (-1.9613141e-14 -9.9896802e-16 -6.4672118e-15) triclinic box = (-2.7784229e-06 -2.7784229e-06 -2.7784229e-06) to (6.3334515 6.3334515 6.3334515) with tilt (-1.9613141e-14 -9.9896802e-16 -6.4688326e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18210302 estimated absolute RMS force accuracy = 1.6146287e-05 estimated relative force accuracy = 1.1212976e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.00165036 -11.564268 682447.68 682447.68 682447.66 0.0061895141 0.015677228 -0.006356456 -11.564268 682447.68 682447.68 682447.66 0.0061895141 0.015677228 -0.006356456 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7791191e-06 -2.7784229e-06 -2.7784229e-06) to (6.3350385 6.3334515 6.3334515) with tilt (-1.9613141e-14 -9.9896802e-16 -6.4688326e-15) triclinic box = (-2.7791191e-06 -2.7791191e-06 -2.7784229e-06) to (6.3350385 6.3350385 6.3334515) with tilt (-1.9613141e-14 -9.9896802e-16 -6.4688326e-15) triclinic box = (-2.7791191e-06 -2.7791191e-06 -2.7791191e-06) to (6.3350385 6.3350385 6.3350385) with tilt (-1.9613141e-14 -9.9896802e-16 -6.4688326e-15) triclinic box = (-2.7791191e-06 -2.7791191e-06 -2.7791191e-06) to (6.3350385 6.3350385 6.3350385) with tilt (-1.9618055e-14 -9.9896802e-16 -6.4688326e-15) triclinic box = (-2.7791191e-06 -2.7791191e-06 -2.7791191e-06) to (6.3350385 6.3350385 6.3350385) with tilt (-1.9618055e-14 -9.9921832e-16 -6.4688326e-15) triclinic box = (-2.7791191e-06 -2.7791191e-06 -2.7791191e-06) to (6.3350385 6.3350385 6.3350385) with tilt (-1.9618055e-14 -9.9921832e-16 -6.4704535e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18210044 estimated absolute RMS force accuracy = 1.6145045e-05 estimated relative force accuracy = 1.1212114e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016583027 -11.561872 681088.45 681088.45 681088.47 0.0073008749 -0.00094703653 -0.012370813 -11.561872 681088.45 681088.45 681088.47 0.0073008749 -0.00094703653 -0.012370813 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7798153e-06 -2.7791191e-06 -2.7791191e-06) to (6.3366254 6.3350385 6.3350385) with tilt (-1.9618055e-14 -9.9921832e-16 -6.4704535e-15) triclinic box = (-2.7798153e-06 -2.7798153e-06 -2.7791191e-06) to (6.3366254 6.3366254 6.3350385) with tilt (-1.9618055e-14 -9.9921832e-16 -6.4704535e-15) triclinic box = (-2.7798153e-06 -2.7798153e-06 -2.7798153e-06) to (6.3366254 6.3366254 6.3366254) with tilt (-1.9618055e-14 -9.9921832e-16 -6.4704535e-15) triclinic box = (-2.7798153e-06 -2.7798153e-06 -2.7798153e-06) to (6.3366254 6.3366254 6.3366254) with tilt (-1.9622969e-14 -9.9921832e-16 -6.4704535e-15) triclinic box = (-2.7798153e-06 -2.7798153e-06 -2.7798153e-06) to (6.3366254 6.3366254 6.3366254) with tilt (-1.9622969e-14 -9.9946863e-16 -6.4704535e-15) triclinic box = (-2.7798153e-06 -2.7798153e-06 -2.7798153e-06) to (6.3366254 6.3366254 6.3366254) with tilt (-1.9622969e-14 -9.9946863e-16 -6.4720743e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18209786 estimated absolute RMS force accuracy = 1.6143805e-05 estimated relative force accuracy = 1.1211252e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016649602 -11.559478 679731.94 679731.88 679731.91 0.0060399926 -0.012486487 -0.014261108 -11.559478 679731.94 679731.88 679731.91 0.0060399926 -0.012486487 -0.014261108 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7805115e-06 -2.7798153e-06 -2.7798153e-06) to (6.3382123 6.3366254 6.3366254) with tilt (-1.9622969e-14 -9.9946863e-16 -6.4720743e-15) triclinic box = (-2.7805115e-06 -2.7805115e-06 -2.7798153e-06) to (6.3382123 6.3382123 6.3366254) with tilt (-1.9622969e-14 -9.9946863e-16 -6.4720743e-15) triclinic box = (-2.7805115e-06 -2.7805115e-06 -2.7805114e-06) to (6.3382123 6.3382123 6.3382123) with tilt (-1.9622969e-14 -9.9946863e-16 -6.4720743e-15) triclinic box = (-2.7805115e-06 -2.7805115e-06 -2.7805114e-06) to (6.3382123 6.3382123 6.3382123) with tilt (-1.9627884e-14 -9.9946863e-16 -6.4720743e-15) triclinic box = (-2.7805115e-06 -2.7805115e-06 -2.7805114e-06) to (6.3382123 6.3382123 6.3382123) with tilt (-1.9627884e-14 -9.9971893e-16 -6.4720743e-15) triclinic box = (-2.7805115e-06 -2.7805115e-06 -2.7805114e-06) to (6.3382123 6.3382123 6.3382123) with tilt (-1.9627884e-14 -9.9971893e-16 -6.4736952e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18209528 estimated absolute RMS force accuracy = 1.6142566e-05 estimated relative force accuracy = 1.1210392e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016742265 -11.557096 678375.29 678375.27 678375.33 0.028766059 0.032415463 -0.0047714848 -11.557096 678375.29 678375.27 678375.33 0.028766059 0.032415463 -0.0047714848 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7812076e-06 -2.7805115e-06 -2.7805114e-06) to (6.3397993 6.3382123 6.3382123) with tilt (-1.9627884e-14 -9.9971893e-16 -6.4736952e-15) triclinic box = (-2.7812076e-06 -2.7812076e-06 -2.7805114e-06) to (6.3397993 6.3397993 6.3382123) with tilt (-1.9627884e-14 -9.9971893e-16 -6.4736952e-15) triclinic box = (-2.7812076e-06 -2.7812076e-06 -2.7812076e-06) to (6.3397993 6.3397993 6.3397993) with tilt (-1.9627884e-14 -9.9971893e-16 -6.4736952e-15) triclinic box = (-2.7812076e-06 -2.7812076e-06 -2.7812076e-06) to (6.3397993 6.3397993 6.3397993) with tilt (-1.9632798e-14 -9.9971893e-16 -6.4736952e-15) triclinic box = (-2.7812076e-06 -2.7812076e-06 -2.7812076e-06) to (6.3397993 6.3397993 6.3397993) with tilt (-1.9632798e-14 -9.9996924e-16 -6.4736952e-15) triclinic box = (-2.7812076e-06 -2.7812076e-06 -2.7812076e-06) to (6.3397993 6.3397993 6.3397993) with tilt (-1.9632798e-14 -9.9996924e-16 -6.475316e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1820927 estimated absolute RMS force accuracy = 1.6141328e-05 estimated relative force accuracy = 1.1209532e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016826992 -11.554707 677024.33 677024.33 677024.35 0.0087891468 0.009730813 -0.013285857 -11.554707 677024.33 677024.33 677024.35 0.0087891468 0.009730813 -0.013285857 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7819038e-06 -2.7812076e-06 -2.7812076e-06) to (6.3413862 6.3397993 6.3397993) with tilt (-1.9632798e-14 -9.9996924e-16 -6.475316e-15) triclinic box = (-2.7819038e-06 -2.7819038e-06 -2.7812076e-06) to (6.3413862 6.3413862 6.3397993) with tilt (-1.9632798e-14 -9.9996924e-16 -6.475316e-15) triclinic box = (-2.7819038e-06 -2.7819038e-06 -2.7819038e-06) to (6.3413862 6.3413862 6.3413862) with tilt (-1.9632798e-14 -9.9996924e-16 -6.475316e-15) triclinic box = (-2.7819038e-06 -2.7819038e-06 -2.7819038e-06) to (6.3413862 6.3413862 6.3413862) with tilt (-1.9637712e-14 -9.9996924e-16 -6.475316e-15) triclinic box = (-2.7819038e-06 -2.7819038e-06 -2.7819038e-06) to (6.3413862 6.3413862 6.3413862) with tilt (-1.9637712e-14 -1.0002195e-15 -6.475316e-15) triclinic box = (-2.7819038e-06 -2.7819038e-06 -2.7819038e-06) to (6.3413862 6.3413862 6.3413862) with tilt (-1.9637712e-14 -1.0002195e-15 -6.4769369e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18209013 estimated absolute RMS force accuracy = 1.6140092e-05 estimated relative force accuracy = 1.1208673e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016887309 -11.552309 675676.85 675676.84 675676.87 0.0164358 -0.0039530707 -0.015336077 -11.552309 675676.85 675676.84 675676.87 0.0164358 -0.0039530707 -0.015336077 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35260 Ave neighs/atom = 1763 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7826e-06 -2.7819038e-06 -2.7819038e-06) to (6.3429731 6.3413862 6.3413862) with tilt (-1.9637712e-14 -1.0002195e-15 -6.4769369e-15) triclinic box = (-2.7826e-06 -2.7826e-06 -2.7819038e-06) to (6.3429731 6.3429731 6.3413862) with tilt (-1.9637712e-14 -1.0002195e-15 -6.4769369e-15) triclinic box = (-2.7826e-06 -2.7826e-06 -2.7826e-06) to (6.3429731 6.3429731 6.3429731) with tilt (-1.9637712e-14 -1.0002195e-15 -6.4769369e-15) triclinic box = (-2.7826e-06 -2.7826e-06 -2.7826e-06) to (6.3429731 6.3429731 6.3429731) with tilt (-1.9642627e-14 -1.0002195e-15 -6.4769369e-15) triclinic box = (-2.7826e-06 -2.7826e-06 -2.7826e-06) to (6.3429731 6.3429731 6.3429731) with tilt (-1.9642627e-14 -1.0004698e-15 -6.4769369e-15) triclinic box = (-2.7826e-06 -2.7826e-06 -2.7826e-06) to (6.3429731 6.3429731 6.3429731) with tilt (-1.9642627e-14 -1.0004698e-15 -6.4785578e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18208755 estimated absolute RMS force accuracy = 1.6138856e-05 estimated relative force accuracy = 1.1207815e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0016973241 -11.549925 674330.33 674330.32 674330.34 0.028262583 -0.0063678547 0.021230856 -11.549925 674330.33 674330.32 674330.34 0.028262583 -0.0063678547 0.021230856 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35212 ave 35212 max 35212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35212 Ave neighs/atom = 1760.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7832961e-06 -2.7826e-06 -2.7826e-06) to (6.3445601 6.3429731 6.3429731) with tilt (-1.9642627e-14 -1.0004698e-15 -6.4785578e-15) triclinic box = (-2.7832961e-06 -2.7832961e-06 -2.7826e-06) to (6.3445601 6.3445601 6.3429731) with tilt (-1.9642627e-14 -1.0004698e-15 -6.4785578e-15) triclinic box = (-2.7832961e-06 -2.7832961e-06 -2.7832961e-06) to (6.3445601 6.3445601 6.3445601) with tilt (-1.9642627e-14 -1.0004698e-15 -6.4785578e-15) triclinic box = (-2.7832961e-06 -2.7832961e-06 -2.7832961e-06) to (6.3445601 6.3445601 6.3445601) with tilt (-1.9647541e-14 -1.0004698e-15 -6.4785578e-15) triclinic box = (-2.7832961e-06 -2.7832961e-06 -2.7832961e-06) to (6.3445601 6.3445601 6.3445601) with tilt (-1.9647541e-14 -1.0007202e-15 -6.4785578e-15) triclinic box = (-2.7832961e-06 -2.7832961e-06 -2.7832961e-06) to (6.3445601 6.3445601 6.3445601) with tilt (-1.9647541e-14 -1.0007202e-15 -6.4801786e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18208497 estimated absolute RMS force accuracy = 1.6137621e-05 estimated relative force accuracy = 1.1206958e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017070848 -11.547532 672988.2 672988.2 672988.26 0.012423817 0.012781969 0.01239925 -11.547532 672988.2 672988.2 672988.26 0.012423817 0.012781969 0.01239925 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7839923e-06 -2.7832961e-06 -2.7832961e-06) to (6.346147 6.3445601 6.3445601) with tilt (-1.9647541e-14 -1.0007202e-15 -6.4801786e-15) triclinic box = (-2.7839923e-06 -2.7839923e-06 -2.7832961e-06) to (6.346147 6.346147 6.3445601) with tilt (-1.9647541e-14 -1.0007202e-15 -6.4801786e-15) triclinic box = (-2.7839923e-06 -2.7839923e-06 -2.7839923e-06) to (6.346147 6.346147 6.346147) with tilt (-1.9647541e-14 -1.0007202e-15 -6.4801786e-15) triclinic box = (-2.7839923e-06 -2.7839923e-06 -2.7839923e-06) to (6.346147 6.346147 6.346147) with tilt (-1.9652455e-14 -1.0007202e-15 -6.4801786e-15) triclinic box = (-2.7839923e-06 -2.7839923e-06 -2.7839923e-06) to (6.346147 6.346147 6.346147) with tilt (-1.9652455e-14 -1.0009705e-15 -6.4801786e-15) triclinic box = (-2.7839923e-06 -2.7839923e-06 -2.7839923e-06) to (6.346147 6.346147 6.346147) with tilt (-1.9652455e-14 -1.0009705e-15 -6.4817995e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1820824 estimated absolute RMS force accuracy = 1.6136388e-05 estimated relative force accuracy = 1.1206101e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017146413 -11.545143 671648.35 671648.37 671648.34 -0.010261959 0.0032438846 0.010078402 -11.545143 671648.35 671648.37 671648.34 -0.010261959 0.0032438846 0.010078402 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7846885e-06 -2.7839923e-06 -2.7839923e-06) to (6.3477339 6.346147 6.346147) with tilt (-1.9652455e-14 -1.0009705e-15 -6.4817995e-15) triclinic box = (-2.7846885e-06 -2.7846885e-06 -2.7839923e-06) to (6.3477339 6.3477339 6.346147) with tilt (-1.9652455e-14 -1.0009705e-15 -6.4817995e-15) triclinic box = (-2.7846885e-06 -2.7846885e-06 -2.7846885e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.9652455e-14 -1.0009705e-15 -6.4817995e-15) triclinic box = (-2.7846885e-06 -2.7846885e-06 -2.7846885e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.965737e-14 -1.0009705e-15 -6.4817995e-15) triclinic box = (-2.7846885e-06 -2.7846885e-06 -2.7846885e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.965737e-14 -1.0012208e-15 -6.4817995e-15) triclinic box = (-2.7846885e-06 -2.7846885e-06 -2.7846885e-06) to (6.3477339 6.3477339 6.3477339) with tilt (-1.965737e-14 -1.0012208e-15 -6.4834203e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207982 estimated absolute RMS force accuracy = 1.6135156e-05 estimated relative force accuracy = 1.1205246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017237689 -11.542758 670309.88 670309.88 670309.85 -0.0055840493 0.026164693 -0.027301495 -11.542758 670309.88 670309.88 670309.85 -0.0055840493 0.026164693 -0.027301495 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7853847e-06 -2.7846885e-06 -2.7846885e-06) to (6.3493209 6.3477339 6.3477339) with tilt (-1.965737e-14 -1.0012208e-15 -6.4834203e-15) triclinic box = (-2.7853847e-06 -2.7853847e-06 -2.7846885e-06) to (6.3493209 6.3493209 6.3477339) with tilt (-1.965737e-14 -1.0012208e-15 -6.4834203e-15) triclinic box = (-2.7853847e-06 -2.7853847e-06 -2.7853847e-06) to (6.3493209 6.3493209 6.3493209) with tilt (-1.965737e-14 -1.0012208e-15 -6.4834203e-15) triclinic box = (-2.7853847e-06 -2.7853847e-06 -2.7853847e-06) to (6.3493209 6.3493209 6.3493209) with tilt (-1.9662284e-14 -1.0012208e-15 -6.4834203e-15) triclinic box = (-2.7853847e-06 -2.7853847e-06 -2.7853847e-06) to (6.3493209 6.3493209 6.3493209) with tilt (-1.9662284e-14 -1.0014711e-15 -6.4834203e-15) triclinic box = (-2.7853847e-06 -2.7853847e-06 -2.7853847e-06) to (6.3493209 6.3493209 6.3493209) with tilt (-1.9662284e-14 -1.0014711e-15 -6.4850412e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207725 estimated absolute RMS force accuracy = 1.6133925e-05 estimated relative force accuracy = 1.1204391e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017323456 -11.540368 668976.2 668976.2 668976.22 -0.0080832581 0.018624385 -0.01386689 -11.540368 668976.2 668976.2 668976.22 -0.0080832581 0.018624385 -0.01386689 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7860808e-06 -2.7853847e-06 -2.7853847e-06) to (6.3509078 6.3493209 6.3493209) with tilt (-1.9662284e-14 -1.0014711e-15 -6.4850412e-15) triclinic box = (-2.7860808e-06 -2.7860808e-06 -2.7853847e-06) to (6.3509078 6.3509078 6.3493209) with tilt (-1.9662284e-14 -1.0014711e-15 -6.4850412e-15) triclinic box = (-2.7860808e-06 -2.7860808e-06 -2.7860808e-06) to (6.3509078 6.3509078 6.3509078) with tilt (-1.9662284e-14 -1.0014711e-15 -6.4850412e-15) triclinic box = (-2.7860808e-06 -2.7860808e-06 -2.7860808e-06) to (6.3509078 6.3509078 6.3509078) with tilt (-1.9667198e-14 -1.0014711e-15 -6.4850412e-15) triclinic box = (-2.7860808e-06 -2.7860808e-06 -2.7860808e-06) to (6.3509078 6.3509078 6.3509078) with tilt (-1.9667198e-14 -1.0017214e-15 -6.4850412e-15) triclinic box = (-2.7860808e-06 -2.7860808e-06 -2.7860808e-06) to (6.3509078 6.3509078 6.3509078) with tilt (-1.9667198e-14 -1.0017214e-15 -6.486662e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207468 estimated absolute RMS force accuracy = 1.6132695e-05 estimated relative force accuracy = 1.1203537e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017393746 -11.537978 667645.51 667645.49 667645.49 -0.014041097 0.0056390335 0.0059029742 -11.537978 667645.51 667645.49 667645.49 -0.014041097 0.0056390335 0.0059029742 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34980 ave 34980 max 34980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34980 Ave neighs/atom = 1749 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.786777e-06 -2.7860808e-06 -2.7860808e-06) to (6.3524947 6.3509078 6.3509078) with tilt (-1.9667198e-14 -1.0017214e-15 -6.486662e-15) triclinic box = (-2.786777e-06 -2.786777e-06 -2.7860808e-06) to (6.3524947 6.3524947 6.3509078) with tilt (-1.9667198e-14 -1.0017214e-15 -6.486662e-15) triclinic box = (-2.786777e-06 -2.786777e-06 -2.786777e-06) to (6.3524947 6.3524947 6.3524947) with tilt (-1.9667198e-14 -1.0017214e-15 -6.486662e-15) triclinic box = (-2.786777e-06 -2.786777e-06 -2.786777e-06) to (6.3524947 6.3524947 6.3524947) with tilt (-1.9672113e-14 -1.0017214e-15 -6.486662e-15) triclinic box = (-2.786777e-06 -2.786777e-06 -2.786777e-06) to (6.3524947 6.3524947 6.3524947) with tilt (-1.9672113e-14 -1.0019717e-15 -6.486662e-15) triclinic box = (-2.786777e-06 -2.786777e-06 -2.786777e-06) to (6.3524947 6.3524947 6.3524947) with tilt (-1.9672113e-14 -1.0019717e-15 -6.4882829e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1820721 estimated absolute RMS force accuracy = 1.6131466e-05 estimated relative force accuracy = 1.1202683e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.00174758 -11.53559 666316.39 666316.42 666316.4 -0.0084630932 0.017875382 -0.0058510223 -11.53559 666316.39 666316.42 666316.4 -0.0084630932 0.017875382 -0.0058510223 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34972 ave 34972 max 34972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34972 Ave neighs/atom = 1748.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7874732e-06 -2.786777e-06 -2.786777e-06) to (6.3540817 6.3524947 6.3524947) with tilt (-1.9672113e-14 -1.0019717e-15 -6.4882829e-15) triclinic box = (-2.7874732e-06 -2.7874732e-06 -2.786777e-06) to (6.3540817 6.3540817 6.3524947) with tilt (-1.9672113e-14 -1.0019717e-15 -6.4882829e-15) triclinic box = (-2.7874732e-06 -2.7874732e-06 -2.7874732e-06) to (6.3540817 6.3540817 6.3540817) with tilt (-1.9672113e-14 -1.0019717e-15 -6.4882829e-15) triclinic box = (-2.7874732e-06 -2.7874732e-06 -2.7874732e-06) to (6.3540817 6.3540817 6.3540817) with tilt (-1.9677027e-14 -1.0019717e-15 -6.4882829e-15) triclinic box = (-2.7874732e-06 -2.7874732e-06 -2.7874732e-06) to (6.3540817 6.3540817 6.3540817) with tilt (-1.9677027e-14 -1.002222e-15 -6.4882829e-15) triclinic box = (-2.7874732e-06 -2.7874732e-06 -2.7874732e-06) to (6.3540817 6.3540817 6.3540817) with tilt (-1.9677027e-14 -1.002222e-15 -6.4899037e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18206953 estimated absolute RMS force accuracy = 1.6130238e-05 estimated relative force accuracy = 1.1201831e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017568493 -11.533206 664989.76 664989.75 664989.77 0.0045259162 0.025188036 0.00057035473 -11.533206 664989.76 664989.75 664989.77 0.0045259162 0.025188036 0.00057035473 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34972 ave 34972 max 34972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34972 Ave neighs/atom = 1748.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7881694e-06 -2.7874732e-06 -2.7874732e-06) to (6.3556686 6.3540817 6.3540817) with tilt (-1.9677027e-14 -1.002222e-15 -6.4899037e-15) triclinic box = (-2.7881694e-06 -2.7881693e-06 -2.7874732e-06) to (6.3556686 6.3556686 6.3540817) with tilt (-1.9677027e-14 -1.002222e-15 -6.4899037e-15) triclinic box = (-2.7881694e-06 -2.7881693e-06 -2.7881693e-06) to (6.3556686 6.3556686 6.3556686) with tilt (-1.9677027e-14 -1.002222e-15 -6.4899037e-15) triclinic box = (-2.7881694e-06 -2.7881693e-06 -2.7881693e-06) to (6.3556686 6.3556686 6.3556686) with tilt (-1.9681941e-14 -1.002222e-15 -6.4899037e-15) triclinic box = (-2.7881694e-06 -2.7881693e-06 -2.7881693e-06) to (6.3556686 6.3556686 6.3556686) with tilt (-1.9681941e-14 -1.0024723e-15 -6.4899037e-15) triclinic box = (-2.7881694e-06 -2.7881693e-06 -2.7881693e-06) to (6.3556686 6.3556686 6.3556686) with tilt (-1.9681941e-14 -1.0024723e-15 -6.4915246e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18206696 estimated absolute RMS force accuracy = 1.6129012e-05 estimated relative force accuracy = 1.1200979e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017645464 -11.530811 663667.78 663667.78 663667.76 -0.010611155 0.0054222902 0.0032864513 -11.530811 663667.78 663667.78 663667.76 -0.010611155 0.0054222902 0.0032864513 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34924 ave 34924 max 34924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34924 Ave neighs/atom = 1746.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7888655e-06 -2.7881693e-06 -2.7881693e-06) to (6.3572555 6.3556686 6.3556686) with tilt (-1.9681941e-14 -1.0024723e-15 -6.4915246e-15) triclinic box = (-2.7888655e-06 -2.7888655e-06 -2.7881693e-06) to (6.3572555 6.3572555 6.3556686) with tilt (-1.9681941e-14 -1.0024723e-15 -6.4915246e-15) triclinic box = (-2.7888655e-06 -2.7888655e-06 -2.7888655e-06) to (6.3572555 6.3572555 6.3572555) with tilt (-1.9681941e-14 -1.0024723e-15 -6.4915246e-15) triclinic box = (-2.7888655e-06 -2.7888655e-06 -2.7888655e-06) to (6.3572555 6.3572555 6.3572555) with tilt (-1.9686856e-14 -1.0024723e-15 -6.4915246e-15) triclinic box = (-2.7888655e-06 -2.7888655e-06 -2.7888655e-06) to (6.3572555 6.3572555 6.3572555) with tilt (-1.9686856e-14 -1.0027226e-15 -6.4915246e-15) triclinic box = (-2.7888655e-06 -2.7888655e-06 -2.7888655e-06) to (6.3572555 6.3572555 6.3572555) with tilt (-1.9686856e-14 -1.0027226e-15 -6.4931455e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18206439 estimated absolute RMS force accuracy = 1.6127787e-05 estimated relative force accuracy = 1.1200128e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017721722 -11.528426 662347.45 662347.42 662347.45 0.027751543 -0.012083105 0.021267865 -11.528426 662347.45 662347.42 662347.45 0.027751543 -0.012083105 0.021267865 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34924 ave 34924 max 34924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34924 Ave neighs/atom = 1746.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7895617e-06 -2.7888655e-06 -2.7888655e-06) to (6.3588425 6.3572555 6.3572555) with tilt (-1.9686856e-14 -1.0027226e-15 -6.4931455e-15) triclinic box = (-2.7895617e-06 -2.7895617e-06 -2.7888655e-06) to (6.3588425 6.3588425 6.3572555) with tilt (-1.9686856e-14 -1.0027226e-15 -6.4931455e-15) triclinic box = (-2.7895617e-06 -2.7895617e-06 -2.7895617e-06) to (6.3588425 6.3588425 6.3588425) with tilt (-1.9686856e-14 -1.0027226e-15 -6.4931455e-15) triclinic box = (-2.7895617e-06 -2.7895617e-06 -2.7895617e-06) to (6.3588425 6.3588425 6.3588425) with tilt (-1.969177e-14 -1.0027226e-15 -6.4931455e-15) triclinic box = (-2.7895617e-06 -2.7895617e-06 -2.7895617e-06) to (6.3588425 6.3588425 6.3588425) with tilt (-1.969177e-14 -1.0029729e-15 -6.4931455e-15) triclinic box = (-2.7895617e-06 -2.7895617e-06 -2.7895617e-06) to (6.3588425 6.3588425 6.3588425) with tilt (-1.969177e-14 -1.0029729e-15 -6.4947663e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18206182 estimated absolute RMS force accuracy = 1.6126562e-05 estimated relative force accuracy = 1.1199278e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017808321 -11.526043 661029.06 661029.05 661029.05 0.012106153 0.015141212 -0.0033774466 -11.526043 661029.06 661029.05 661029.05 0.012106153 0.015141212 -0.0033774466 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34828 ave 34828 max 34828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34828 Ave neighs/atom = 1741.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7902579e-06 -2.7895617e-06 -2.7895617e-06) to (6.3604294 6.3588425 6.3588425) with tilt (-1.969177e-14 -1.0029729e-15 -6.4947663e-15) triclinic box = (-2.7902579e-06 -2.7902579e-06 -2.7895617e-06) to (6.3604294 6.3604294 6.3588425) with tilt (-1.969177e-14 -1.0029729e-15 -6.4947663e-15) triclinic box = (-2.7902579e-06 -2.7902579e-06 -2.7902579e-06) to (6.3604294 6.3604294 6.3604294) with tilt (-1.969177e-14 -1.0029729e-15 -6.4947663e-15) triclinic box = (-2.7902579e-06 -2.7902579e-06 -2.7902579e-06) to (6.3604294 6.3604294 6.3604294) with tilt (-1.9696684e-14 -1.0029729e-15 -6.4947663e-15) triclinic box = (-2.7902579e-06 -2.7902579e-06 -2.7902579e-06) to (6.3604294 6.3604294 6.3604294) with tilt (-1.9696684e-14 -1.0032232e-15 -6.4947663e-15) triclinic box = (-2.7902579e-06 -2.7902579e-06 -2.7902579e-06) to (6.3604294 6.3604294 6.3604294) with tilt (-1.9696684e-14 -1.0032232e-15 -6.4963872e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18205925 estimated absolute RMS force accuracy = 1.6125339e-05 estimated relative force accuracy = 1.1198428e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017888655 -11.523651 659714.66 659714.65 659714.65 0.0023781841 0.0046616555 -0.013875738 -11.523651 659714.66 659714.65 659714.65 0.0023781841 0.0046616555 -0.013875738 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34828 ave 34828 max 34828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34828 Ave neighs/atom = 1741.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.790954e-06 -2.7902579e-06 -2.7902579e-06) to (6.3620163 6.3604294 6.3604294) with tilt (-1.9696684e-14 -1.0032232e-15 -6.4963872e-15) triclinic box = (-2.790954e-06 -2.790954e-06 -2.7902579e-06) to (6.3620163 6.3620163 6.3604294) with tilt (-1.9696684e-14 -1.0032232e-15 -6.4963872e-15) triclinic box = (-2.790954e-06 -2.790954e-06 -2.790954e-06) to (6.3620163 6.3620163 6.3620163) with tilt (-1.9696684e-14 -1.0032232e-15 -6.4963872e-15) triclinic box = (-2.790954e-06 -2.790954e-06 -2.790954e-06) to (6.3620163 6.3620163 6.3620163) with tilt (-1.9701599e-14 -1.0032232e-15 -6.4963872e-15) triclinic box = (-2.790954e-06 -2.790954e-06 -2.790954e-06) to (6.3620163 6.3620163 6.3620163) with tilt (-1.9701599e-14 -1.0034735e-15 -6.4963872e-15) triclinic box = (-2.790954e-06 -2.790954e-06 -2.790954e-06) to (6.3620163 6.3620163 6.3620163) with tilt (-1.9701599e-14 -1.0034735e-15 -6.498008e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18205668 estimated absolute RMS force accuracy = 1.6124117e-05 estimated relative force accuracy = 1.119758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0017963232 -11.521262 658403.29 658403.3 658403.33 0.01557717 -0.0014595074 0.0031996941 -11.521262 658403.29 658403.3 658403.33 0.01557717 -0.0014595074 0.0031996941 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7916502e-06 -2.790954e-06 -2.790954e-06) to (6.3636033 6.3620163 6.3620163) with tilt (-1.9701599e-14 -1.0034735e-15 -6.498008e-15) triclinic box = (-2.7916502e-06 -2.7916502e-06 -2.790954e-06) to (6.3636033 6.3636033 6.3620163) with tilt (-1.9701599e-14 -1.0034735e-15 -6.498008e-15) triclinic box = (-2.7916502e-06 -2.7916502e-06 -2.7916502e-06) to (6.3636033 6.3636033 6.3636033) with tilt (-1.9701599e-14 -1.0034735e-15 -6.498008e-15) triclinic box = (-2.7916502e-06 -2.7916502e-06 -2.7916502e-06) to (6.3636033 6.3636033 6.3636033) with tilt (-1.9706513e-14 -1.0034735e-15 -6.498008e-15) triclinic box = (-2.7916502e-06 -2.7916502e-06 -2.7916502e-06) to (6.3636033 6.3636033 6.3636033) with tilt (-1.9706513e-14 -1.0037238e-15 -6.498008e-15) triclinic box = (-2.7916502e-06 -2.7916502e-06 -2.7916502e-06) to (6.3636033 6.3636033 6.3636033) with tilt (-1.9706513e-14 -1.0037238e-15 -6.4996289e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18205411 estimated absolute RMS force accuracy = 1.6122896e-05 estimated relative force accuracy = 1.1196732e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018049485 -11.518883 657092.95 657092.96 657092.96 3.2138468e-05 -0.0026059734 -0.0025963362 -11.518883 657092.95 657092.96 657092.96 3.2138468e-05 -0.0026059734 -0.0025963362 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7923464e-06 -2.7916502e-06 -2.7916502e-06) to (6.3651902 6.3636033 6.3636033) with tilt (-1.9706513e-14 -1.0037238e-15 -6.4996289e-15) triclinic box = (-2.7923464e-06 -2.7923464e-06 -2.7916502e-06) to (6.3651902 6.3651902 6.3636033) with tilt (-1.9706513e-14 -1.0037238e-15 -6.4996289e-15) triclinic box = (-2.7923464e-06 -2.7923464e-06 -2.7923464e-06) to (6.3651902 6.3651902 6.3651902) with tilt (-1.9706513e-14 -1.0037238e-15 -6.4996289e-15) triclinic box = (-2.7923464e-06 -2.7923464e-06 -2.7923464e-06) to (6.3651902 6.3651902 6.3651902) with tilt (-1.9711427e-14 -1.0037238e-15 -6.4996289e-15) triclinic box = (-2.7923464e-06 -2.7923464e-06 -2.7923464e-06) to (6.3651902 6.3651902 6.3651902) with tilt (-1.9711427e-14 -1.0039741e-15 -6.4996289e-15) triclinic box = (-2.7923464e-06 -2.7923464e-06 -2.7923464e-06) to (6.3651902 6.3651902 6.3651902) with tilt (-1.9711427e-14 -1.0039741e-15 -6.5012497e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18205154 estimated absolute RMS force accuracy = 1.6121677e-05 estimated relative force accuracy = 1.1195885e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018153282 -11.516492 655788.86 655788.87 655788.87 0.0081719434 0.018787974 0.0065547563 -11.516492 655788.86 655788.87 655788.87 0.0081719434 0.018787974 0.0065547563 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7930426e-06 -2.7923464e-06 -2.7923464e-06) to (6.3667771 6.3651902 6.3651902) with tilt (-1.9711427e-14 -1.0039741e-15 -6.5012497e-15) triclinic box = (-2.7930426e-06 -2.7930425e-06 -2.7923464e-06) to (6.3667771 6.3667771 6.3651902) with tilt (-1.9711427e-14 -1.0039741e-15 -6.5012497e-15) triclinic box = (-2.7930426e-06 -2.7930425e-06 -2.7930425e-06) to (6.3667771 6.3667771 6.3667771) with tilt (-1.9711427e-14 -1.0039741e-15 -6.5012497e-15) triclinic box = (-2.7930426e-06 -2.7930425e-06 -2.7930425e-06) to (6.3667771 6.3667771 6.3667771) with tilt (-1.9716342e-14 -1.0039741e-15 -6.5012497e-15) triclinic box = (-2.7930426e-06 -2.7930425e-06 -2.7930425e-06) to (6.3667771 6.3667771 6.3667771) with tilt (-1.9716342e-14 -1.0042244e-15 -6.5012497e-15) triclinic box = (-2.7930426e-06 -2.7930425e-06 -2.7930425e-06) to (6.3667771 6.3667771 6.3667771) with tilt (-1.9716342e-14 -1.0042244e-15 -6.5028706e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18204897 estimated absolute RMS force accuracy = 1.6120458e-05 estimated relative force accuracy = 1.1195038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018219013 -11.514095 654485.64 654485.64 654485.65 0.0022148894 0.00090387595 -0.014082655 -11.514095 654485.64 654485.64 654485.65 0.0022148894 0.00090387595 -0.014082655 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7937387e-06 -2.7930425e-06 -2.7930425e-06) to (6.3683641 6.3667771 6.3667771) with tilt (-1.9716342e-14 -1.0042244e-15 -6.5028706e-15) triclinic box = (-2.7937387e-06 -2.7937387e-06 -2.7930425e-06) to (6.3683641 6.3683641 6.3667771) with tilt (-1.9716342e-14 -1.0042244e-15 -6.5028706e-15) triclinic box = (-2.7937387e-06 -2.7937387e-06 -2.7937387e-06) to (6.3683641 6.3683641 6.3683641) with tilt (-1.9716342e-14 -1.0042244e-15 -6.5028706e-15) triclinic box = (-2.7937387e-06 -2.7937387e-06 -2.7937387e-06) to (6.3683641 6.3683641 6.3683641) with tilt (-1.9721256e-14 -1.0042244e-15 -6.5028706e-15) triclinic box = (-2.7937387e-06 -2.7937387e-06 -2.7937387e-06) to (6.3683641 6.3683641 6.3683641) with tilt (-1.9721256e-14 -1.0044747e-15 -6.5028706e-15) triclinic box = (-2.7937387e-06 -2.7937387e-06 -2.7937387e-06) to (6.3683641 6.3683641 6.3683641) with tilt (-1.9721256e-14 -1.0044747e-15 -6.5044914e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18204641 estimated absolute RMS force accuracy = 1.611924e-05 estimated relative force accuracy = 1.1194193e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018305199 -11.511722 653183.77 653183.8 653183.78 0.0032808175 -0.0058238994 0.012698379 -11.511722 653183.77 653183.8 653183.78 0.0032808175 -0.0058238994 0.012698379 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7944349e-06 -2.7937387e-06 -2.7937387e-06) to (6.369951 6.3683641 6.3683641) with tilt (-1.9721256e-14 -1.0044747e-15 -6.5044914e-15) triclinic box = (-2.7944349e-06 -2.7944349e-06 -2.7937387e-06) to (6.369951 6.369951 6.3683641) with tilt (-1.9721256e-14 -1.0044747e-15 -6.5044914e-15) triclinic box = (-2.7944349e-06 -2.7944349e-06 -2.7944349e-06) to (6.369951 6.369951 6.369951) with tilt (-1.9721256e-14 -1.0044747e-15 -6.5044914e-15) triclinic box = (-2.7944349e-06 -2.7944349e-06 -2.7944349e-06) to (6.369951 6.369951 6.369951) with tilt (-1.972617e-14 -1.0044747e-15 -6.5044914e-15) triclinic box = (-2.7944349e-06 -2.7944349e-06 -2.7944349e-06) to (6.369951 6.369951 6.369951) with tilt (-1.972617e-14 -1.004725e-15 -6.5044914e-15) triclinic box = (-2.7944349e-06 -2.7944349e-06 -2.7944349e-06) to (6.369951 6.369951 6.369951) with tilt (-1.972617e-14 -1.004725e-15 -6.5061123e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18204384 estimated absolute RMS force accuracy = 1.6118024e-05 estimated relative force accuracy = 1.1193348e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018384551 -11.509332 651885.52 651885.5 651885.51 0.027527782 0.012242947 0.00324114 -11.509332 651885.52 651885.5 651885.51 0.027527782 0.012242947 0.00324114 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7951311e-06 -2.7944349e-06 -2.7944349e-06) to (6.3715379 6.369951 6.369951) with tilt (-1.972617e-14 -1.004725e-15 -6.5061123e-15) triclinic box = (-2.7951311e-06 -2.7951311e-06 -2.7944349e-06) to (6.3715379 6.3715379 6.369951) with tilt (-1.972617e-14 -1.004725e-15 -6.5061123e-15) triclinic box = (-2.7951311e-06 -2.7951311e-06 -2.7951311e-06) to (6.3715379 6.3715379 6.3715379) with tilt (-1.972617e-14 -1.004725e-15 -6.5061123e-15) triclinic box = (-2.7951311e-06 -2.7951311e-06 -2.7951311e-06) to (6.3715379 6.3715379 6.3715379) with tilt (-1.9731085e-14 -1.004725e-15 -6.5061123e-15) triclinic box = (-2.7951311e-06 -2.7951311e-06 -2.7951311e-06) to (6.3715379 6.3715379 6.3715379) with tilt (-1.9731085e-14 -1.0049753e-15 -6.5061123e-15) triclinic box = (-2.7951311e-06 -2.7951311e-06 -2.7951311e-06) to (6.3715379 6.3715379 6.3715379) with tilt (-1.9731085e-14 -1.0049753e-15 -6.5077331e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18204128 estimated absolute RMS force accuracy = 1.6116809e-05 estimated relative force accuracy = 1.1192504e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018467565 -11.506941 650590.21 650590.21 650590.18 0.010423769 0.0070509268 0.0048585764 -11.506941 650590.21 650590.21 650590.18 0.010423769 0.0070509268 0.0048585764 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7958272e-06 -2.7951311e-06 -2.7951311e-06) to (6.3731249 6.3715379 6.3715379) with tilt (-1.9731085e-14 -1.0049753e-15 -6.5077331e-15) triclinic box = (-2.7958272e-06 -2.7958272e-06 -2.7951311e-06) to (6.3731249 6.3731249 6.3715379) with tilt (-1.9731085e-14 -1.0049753e-15 -6.5077331e-15) triclinic box = (-2.7958272e-06 -2.7958272e-06 -2.7958272e-06) to (6.3731249 6.3731249 6.3731249) with tilt (-1.9731085e-14 -1.0049753e-15 -6.5077331e-15) triclinic box = (-2.7958272e-06 -2.7958272e-06 -2.7958272e-06) to (6.3731249 6.3731249 6.3731249) with tilt (-1.9735999e-14 -1.0049753e-15 -6.5077331e-15) triclinic box = (-2.7958272e-06 -2.7958272e-06 -2.7958272e-06) to (6.3731249 6.3731249 6.3731249) with tilt (-1.9735999e-14 -1.0052256e-15 -6.5077331e-15) triclinic box = (-2.7958272e-06 -2.7958272e-06 -2.7958272e-06) to (6.3731249 6.3731249 6.3731249) with tilt (-1.9735999e-14 -1.0052256e-15 -6.509354e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18203871 estimated absolute RMS force accuracy = 1.6115595e-05 estimated relative force accuracy = 1.1191661e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018543487 -11.504562 649296.78 649296.77 649296.75 0.0071650499 -0.011650403 -0.0051922162 -11.504562 649296.78 649296.77 649296.75 0.0071650499 -0.011650403 -0.0051922162 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7965234e-06 -2.7958272e-06 -2.7958272e-06) to (6.3747118 6.3731249 6.3731249) with tilt (-1.9735999e-14 -1.0052256e-15 -6.509354e-15) triclinic box = (-2.7965234e-06 -2.7965234e-06 -2.7958272e-06) to (6.3747118 6.3747118 6.3731249) with tilt (-1.9735999e-14 -1.0052256e-15 -6.509354e-15) triclinic box = (-2.7965234e-06 -2.7965234e-06 -2.7965234e-06) to (6.3747118 6.3747118 6.3747118) with tilt (-1.9735999e-14 -1.0052256e-15 -6.509354e-15) triclinic box = (-2.7965234e-06 -2.7965234e-06 -2.7965234e-06) to (6.3747118 6.3747118 6.3747118) with tilt (-1.9740913e-14 -1.0052256e-15 -6.509354e-15) triclinic box = (-2.7965234e-06 -2.7965234e-06 -2.7965234e-06) to (6.3747118 6.3747118 6.3747118) with tilt (-1.9740913e-14 -1.005476e-15 -6.509354e-15) triclinic box = (-2.7965234e-06 -2.7965234e-06 -2.7965234e-06) to (6.3747118 6.3747118 6.3747118) with tilt (-1.9740913e-14 -1.005476e-15 -6.5109749e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18203615 estimated absolute RMS force accuracy = 1.6114382e-05 estimated relative force accuracy = 1.1190819e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018628443 -11.502179 648006.08 648006.1 648006.09 0.011821615 -0.0015809446 -0.011037829 -11.502179 648006.08 648006.1 648006.09 0.011821615 -0.0015809446 -0.011037829 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7972196e-06 -2.7965234e-06 -2.7965234e-06) to (6.3762987 6.3747118 6.3747118) with tilt (-1.9740913e-14 -1.005476e-15 -6.5109749e-15) triclinic box = (-2.7972196e-06 -2.7972196e-06 -2.7965234e-06) to (6.3762987 6.3762987 6.3747118) with tilt (-1.9740913e-14 -1.005476e-15 -6.5109749e-15) triclinic box = (-2.7972196e-06 -2.7972196e-06 -2.7972196e-06) to (6.3762987 6.3762987 6.3762987) with tilt (-1.9740913e-14 -1.005476e-15 -6.5109749e-15) triclinic box = (-2.7972196e-06 -2.7972196e-06 -2.7972196e-06) to (6.3762987 6.3762987 6.3762987) with tilt (-1.9745828e-14 -1.005476e-15 -6.5109749e-15) triclinic box = (-2.7972196e-06 -2.7972196e-06 -2.7972196e-06) to (6.3762987 6.3762987 6.3762987) with tilt (-1.9745828e-14 -1.0057263e-15 -6.5109749e-15) triclinic box = (-2.7972196e-06 -2.7972196e-06 -2.7972196e-06) to (6.3762987 6.3762987 6.3762987) with tilt (-1.9745828e-14 -1.0057263e-15 -6.5125957e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18203358 estimated absolute RMS force accuracy = 1.611317e-05 estimated relative force accuracy = 1.1189977e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.00187108 -11.499789 646719.15 646719.14 646719.17 0.019310147 -0.010381647 0.009974142 -11.499789 646719.15 646719.14 646719.17 0.019310147 -0.010381647 0.009974142 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7979158e-06 -2.7972196e-06 -2.7972196e-06) to (6.3778857 6.3762987 6.3762987) with tilt (-1.9745828e-14 -1.0057263e-15 -6.5125957e-15) triclinic box = (-2.7979158e-06 -2.7979158e-06 -2.7972196e-06) to (6.3778857 6.3778857 6.3762987) with tilt (-1.9745828e-14 -1.0057263e-15 -6.5125957e-15) triclinic box = (-2.7979158e-06 -2.7979158e-06 -2.7979158e-06) to (6.3778857 6.3778857 6.3778857) with tilt (-1.9745828e-14 -1.0057263e-15 -6.5125957e-15) triclinic box = (-2.7979158e-06 -2.7979158e-06 -2.7979158e-06) to (6.3778857 6.3778857 6.3778857) with tilt (-1.9750742e-14 -1.0057263e-15 -6.5125957e-15) triclinic box = (-2.7979158e-06 -2.7979158e-06 -2.7979158e-06) to (6.3778857 6.3778857 6.3778857) with tilt (-1.9750742e-14 -1.0059766e-15 -6.5125957e-15) triclinic box = (-2.7979158e-06 -2.7979158e-06 -2.7979158e-06) to (6.3778857 6.3778857 6.3778857) with tilt (-1.9750742e-14 -1.0059766e-15 -6.5142166e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18203102 estimated absolute RMS force accuracy = 1.6111959e-05 estimated relative force accuracy = 1.1189136e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018795734 -11.497411 645433.62 645433.61 645433.61 0.0033215954 0.021754555 -0.020590013 -11.497411 645433.62 645433.61 645433.61 0.0033215954 0.021754555 -0.020590013 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7986119e-06 -2.7979158e-06 -2.7979158e-06) to (6.3794726 6.3778857 6.3778857) with tilt (-1.9750742e-14 -1.0059766e-15 -6.5142166e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7979158e-06) to (6.3794726 6.3794726 6.3778857) with tilt (-1.9750742e-14 -1.0059766e-15 -6.5142166e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9750742e-14 -1.0059766e-15 -6.5142166e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0059766e-15 -6.5142166e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0062269e-15 -6.5142166e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0062269e-15 -6.5158374e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202846 estimated absolute RMS force accuracy = 1.6110749e-05 estimated relative force accuracy = 1.1188296e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1098 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0.0018870508 -11.495025 644151.24 644151.26 644151.3 0.0016465363 0.0271339 0.00047253726 -11.495025 644151.24 644151.26 644151.3 0.0016465363 0.0271339 0.00047253726 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 644151.26647663780022 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0062269e-15 -6.5158374e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0062269e-15 -6.5158374e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0062269e-15 -6.5158374e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0062269e-15 -6.5158374e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0062269e-15 -6.5158374e-15) triclinic box = (-2.7986119e-06 -2.7986119e-06 -2.7986119e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9755656e-14 -1.0062269e-15 -6.5158374e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202846 estimated absolute RMS force accuracy = 1.6110749e-05 estimated relative force accuracy = 1.1188296e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1098 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1098 0 -11.495025 644151.24 644151.26 644151.3 0.0016466257 0.02713399 0.00047262731 -11.495025 644151.24 644151.26 644151.3 0.0016466257 0.02713399 0.00047262731 1101 0 -11.495025 644151.22 644151.22 644151.16 0.01361544 -0.0092143135 -0.0041425472 -11.495025 644151.22 644151.22 644151.16 0.01361544 -0.0092143135 -0.0041425472 Loop time of 0.0589957 on 1 procs for 3 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.4950248922993 -11.4950250795676 -11.4950250795676 Force two-norm initial, final = 180.79774 180.79773 Force max component initial, final = 104.38363 104.38362 Final line search alpha, max atom move = 7.308996e-12 7.6293945e-10 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050887 | 0.050887 | 0.050887 | 0.0 | 86.25 Bond | 1.3723e-05 | 1.3723e-05 | 1.3723e-05 | 0.0 | 0.02 Kspace | 0.00023634 | 0.00023634 | 0.00023634 | 0.0 | 0.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032862 | 0.0032862 | 0.0032862 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.081e-06 | 9.081e-06 | 9.081e-06 | 0.0 | 0.02 Other | | 0.004564 | | | 7.74 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202846 estimated absolute RMS force accuracy = 1.6110749e-05 estimated relative force accuracy = 1.1188296e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1101 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1101 0.0018871313 -11.495025 644151.17 644151.17 644151.11 0.013611425 -0.0092174197 -0.0041450647 -11.495025 644151.17 644151.17 644151.11 0.013611425 -0.0092174197 -0.0041450647 1127 0.0017332659 -11.495025 644151.49 644151.47 644151.51 -0.00083894296 0.010958315 0.029892558 -11.495025 644151.49 644151.47 644151.51 -0.00083894296 0.010958315 0.029892558 Loop time of 0.0298816 on 1 procs for 26 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.4950250795622 -11.4950248218457 -11.4950249684006 Force two-norm initial, final = 0.011002964 0.0099726307 Force max component initial, final = 0.0018871313 0.0017332659 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027736 | 0.027736 | 0.027736 | 0.0 | 92.82 Bond | 6.25e-06 | 6.25e-06 | 6.25e-06 | 0.0 | 0.02 Kspace | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018402 | 0.0018402 | 0.0018402 | 0.0 | 6.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001677 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 54 =========================== Changing box ... triclinic box = (-2.8282042e-06 -2.8424163e-06 -2.8424163e-06) to (6.3475753 6.3794726 6.3794726) with tilt (-1.9301169e-14 2.0638387e-15 -6.2557352e-15) triclinic box = (-2.8282042e-06 -2.8282042e-06 -2.8424163e-06) to (6.3475753 6.3475753 6.3794726) with tilt (-1.9301169e-14 2.0638387e-15 -6.2557352e-15) triclinic box = (-2.8282042e-06 -2.8282042e-06 -2.8282042e-06) to (6.3475753 6.3475753 6.3475753) with tilt (-1.9301169e-14 2.0638387e-15 -6.2557352e-15) triclinic box = (-2.8282042e-06 -2.8282042e-06 -2.8282042e-06) to (6.3475753 6.3475753 6.3475753) with tilt (-1.9204663e-14 2.0638387e-15 -6.2557352e-15) triclinic box = (-2.8282042e-06 -2.8282042e-06 -2.8282042e-06) to (6.3475753 6.3475753 6.3475753) with tilt (-1.9204663e-14 2.0535195e-15 -6.2557352e-15) triclinic box = (-2.8282042e-06 -2.8282042e-06 -2.8282042e-06) to (6.3475753 6.3475753 6.3475753) with tilt (-1.9204663e-14 2.0535195e-15 -6.2244565e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18208008 estimated absolute RMS force accuracy = 1.6135279e-05 estimated relative force accuracy = 1.1205331e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0015727422 -11.542996 670443.72 670443.76 670443.74 0.0064671332 0.018015653 -0.010098485 -11.542996 670443.72 670443.76 670443.74 0.0064671332 0.018015653 -0.010098485 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8289148e-06 -2.8282042e-06 -2.8282042e-06) to (6.3491701 6.3475753 6.3475753) with tilt (-1.9204663e-14 2.0535195e-15 -6.2244565e-15) triclinic box = (-2.8289148e-06 -2.8289148e-06 -2.8282042e-06) to (6.3491701 6.3491701 6.3475753) with tilt (-1.9204663e-14 2.0535195e-15 -6.2244565e-15) triclinic box = (-2.8289148e-06 -2.8289148e-06 -2.8289148e-06) to (6.3491701 6.3491701 6.3491701) with tilt (-1.9204663e-14 2.0535195e-15 -6.2244565e-15) triclinic box = (-2.8289148e-06 -2.8289148e-06 -2.8289148e-06) to (6.3491701 6.3491701 6.3491701) with tilt (-1.9209489e-14 2.0535195e-15 -6.2244565e-15) triclinic box = (-2.8289148e-06 -2.8289148e-06 -2.8289148e-06) to (6.3491701 6.3491701 6.3491701) with tilt (-1.9209489e-14 2.0540354e-15 -6.2244565e-15) triclinic box = (-2.8289148e-06 -2.8289148e-06 -2.8289148e-06) to (6.3491701 6.3491701 6.3491701) with tilt (-1.9209489e-14 2.0540354e-15 -6.2260204e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207749 estimated absolute RMS force accuracy = 1.6134042e-05 estimated relative force accuracy = 1.1204472e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0015807383 -11.540595 669102.98 669102.96 669102.98 0.0084011898 0.010357902 0.0068933227 -11.540595 669102.98 669102.96 669102.98 0.0084011898 0.010357902 0.0068933227 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8296254e-06 -2.8289148e-06 -2.8289148e-06) to (6.350765 6.3491701 6.3491701) with tilt (-1.9209489e-14 2.0540354e-15 -6.2260204e-15) triclinic box = (-2.8296254e-06 -2.8296254e-06 -2.8289148e-06) to (6.350765 6.350765 6.3491701) with tilt (-1.9209489e-14 2.0540354e-15 -6.2260204e-15) triclinic box = (-2.8296254e-06 -2.8296254e-06 -2.8296254e-06) to (6.350765 6.350765 6.350765) with tilt (-1.9209489e-14 2.0540354e-15 -6.2260204e-15) triclinic box = (-2.8296254e-06 -2.8296254e-06 -2.8296254e-06) to (6.350765 6.350765 6.350765) with tilt (-1.9214314e-14 2.0540354e-15 -6.2260204e-15) triclinic box = (-2.8296254e-06 -2.8296254e-06 -2.8296254e-06) to (6.350765 6.350765 6.350765) with tilt (-1.9214314e-14 2.0545514e-15 -6.2260204e-15) triclinic box = (-2.8296254e-06 -2.8296254e-06 -2.8296254e-06) to (6.350765 6.350765 6.350765) with tilt (-1.9214314e-14 2.0545514e-15 -6.2275844e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207491 estimated absolute RMS force accuracy = 1.6132806e-05 estimated relative force accuracy = 1.1203613e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0015880988 -11.538192 667765.53 667765.5 667765.46 -0.0025666345 0.028908359 -0.0086487602 -11.538192 667765.53 667765.5 667765.46 -0.0025666345 0.028908359 -0.0086487602 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35116 ave 35116 max 35116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35116 Ave neighs/atom = 1755.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.830336e-06 -2.8296254e-06 -2.8296254e-06) to (6.3523599 6.350765 6.350765) with tilt (-1.9214314e-14 2.0545514e-15 -6.2275844e-15) triclinic box = (-2.830336e-06 -2.830336e-06 -2.8296254e-06) to (6.3523599 6.3523599 6.350765) with tilt (-1.9214314e-14 2.0545514e-15 -6.2275844e-15) triclinic box = (-2.830336e-06 -2.830336e-06 -2.830336e-06) to (6.3523599 6.3523599 6.3523599) with tilt (-1.9214314e-14 2.0545514e-15 -6.2275844e-15) triclinic box = (-2.830336e-06 -2.830336e-06 -2.830336e-06) to (6.3523599 6.3523599 6.3523599) with tilt (-1.9219139e-14 2.0545514e-15 -6.2275844e-15) triclinic box = (-2.830336e-06 -2.830336e-06 -2.830336e-06) to (6.3523599 6.3523599 6.3523599) with tilt (-1.9219139e-14 2.0550674e-15 -6.2275844e-15) triclinic box = (-2.830336e-06 -2.830336e-06 -2.830336e-06) to (6.3523599 6.3523599 6.3523599) with tilt (-1.9219139e-14 2.0550674e-15 -6.2291483e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18207232 estimated absolute RMS force accuracy = 1.613157e-05 estimated relative force accuracy = 1.1202756e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.001595938 -11.535791 666429.56 666429.54 666429.56 -0.0099973602 0.0060399922 -0.015646545 -11.535791 666429.56 666429.54 666429.56 -0.0099973602 0.0060399922 -0.015646545 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34972 ave 34972 max 34972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34972 Ave neighs/atom = 1748.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8310466e-06 -2.830336e-06 -2.830336e-06) to (6.3539547 6.3523599 6.3523599) with tilt (-1.9219139e-14 2.0550674e-15 -6.2291483e-15) triclinic box = (-2.8310466e-06 -2.8310466e-06 -2.830336e-06) to (6.3539547 6.3539547 6.3523599) with tilt (-1.9219139e-14 2.0550674e-15 -6.2291483e-15) triclinic box = (-2.8310466e-06 -2.8310466e-06 -2.8310466e-06) to (6.3539547 6.3539547 6.3539547) with tilt (-1.9219139e-14 2.0550674e-15 -6.2291483e-15) triclinic box = (-2.8310466e-06 -2.8310466e-06 -2.8310466e-06) to (6.3539547 6.3539547 6.3539547) with tilt (-1.9223965e-14 2.0550674e-15 -6.2291483e-15) triclinic box = (-2.8310466e-06 -2.8310466e-06 -2.8310466e-06) to (6.3539547 6.3539547 6.3539547) with tilt (-1.9223965e-14 2.0555833e-15 -6.2291483e-15) triclinic box = (-2.8310466e-06 -2.8310466e-06 -2.8310466e-06) to (6.3539547 6.3539547 6.3539547) with tilt (-1.9223965e-14 2.0555833e-15 -6.2307122e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18206974 estimated absolute RMS force accuracy = 1.6130337e-05 estimated relative force accuracy = 1.1201899e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016048364 -11.533397 665096.08 665096.02 665096.02 -0.0070627944 -0.013790051 0.017777982 -11.533397 665096.08 665096.02 665096.02 -0.0070627944 -0.013790051 0.017777982 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34972 ave 34972 max 34972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34972 Ave neighs/atom = 1748.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8317573e-06 -2.8310466e-06 -2.8310466e-06) to (6.3555496 6.3539547 6.3539547) with tilt (-1.9223965e-14 2.0555833e-15 -6.2307122e-15) triclinic box = (-2.8317573e-06 -2.8317572e-06 -2.8310466e-06) to (6.3555496 6.3555496 6.3539547) with tilt (-1.9223965e-14 2.0555833e-15 -6.2307122e-15) triclinic box = (-2.8317573e-06 -2.8317572e-06 -2.8317572e-06) to (6.3555496 6.3555496 6.3555496) with tilt (-1.9223965e-14 2.0555833e-15 -6.2307122e-15) triclinic box = (-2.8317573e-06 -2.8317572e-06 -2.8317572e-06) to (6.3555496 6.3555496 6.3555496) with tilt (-1.922879e-14 2.0555833e-15 -6.2307122e-15) triclinic box = (-2.8317573e-06 -2.8317572e-06 -2.8317572e-06) to (6.3555496 6.3555496 6.3555496) with tilt (-1.922879e-14 2.0560993e-15 -6.2307122e-15) triclinic box = (-2.8317573e-06 -2.8317572e-06 -2.8317572e-06) to (6.3555496 6.3555496 6.3555496) with tilt (-1.922879e-14 2.0560993e-15 -6.2322762e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18206715 estimated absolute RMS force accuracy = 1.6129104e-05 estimated relative force accuracy = 1.1201043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.001612253 -11.53099 663767.08 663767.09 663767.11 0.016000987 0.0086376895 0.0085409814 -11.53099 663767.08 663767.09 663767.11 0.016000987 0.0086376895 0.0085409814 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34924 ave 34924 max 34924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34924 Ave neighs/atom = 1746.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8324679e-06 -2.8317572e-06 -2.8317572e-06) to (6.3571445 6.3555496 6.3555496) with tilt (-1.922879e-14 2.0560993e-15 -6.2322762e-15) triclinic box = (-2.8324679e-06 -2.8324678e-06 -2.8317572e-06) to (6.3571445 6.3571445 6.3555496) with tilt (-1.922879e-14 2.0560993e-15 -6.2322762e-15) triclinic box = (-2.8324679e-06 -2.8324678e-06 -2.8324678e-06) to (6.3571445 6.3571445 6.3571445) with tilt (-1.922879e-14 2.0560993e-15 -6.2322762e-15) triclinic box = (-2.8324679e-06 -2.8324678e-06 -2.8324678e-06) to (6.3571445 6.3571445 6.3571445) with tilt (-1.9233615e-14 2.0560993e-15 -6.2322762e-15) triclinic box = (-2.8324679e-06 -2.8324678e-06 -2.8324678e-06) to (6.3571445 6.3571445 6.3571445) with tilt (-1.9233615e-14 2.0566152e-15 -6.2322762e-15) triclinic box = (-2.8324679e-06 -2.8324678e-06 -2.8324678e-06) to (6.3571445 6.3571445 6.3571445) with tilt (-1.9233615e-14 2.0566152e-15 -6.2338401e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18206457 estimated absolute RMS force accuracy = 1.6127872e-05 estimated relative force accuracy = 1.1200187e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016201597 -11.528591 662440.19 662440.18 662440.15 -0.0012244098 0.0037037844 -0.021390825 -11.528591 662440.19 662440.18 662440.15 -0.0012244098 0.0037037844 -0.021390825 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34924 ave 34924 max 34924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34924 Ave neighs/atom = 1746.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8331785e-06 -2.8324678e-06 -2.8324678e-06) to (6.3587393 6.3571445 6.3571445) with tilt (-1.9233615e-14 2.0566152e-15 -6.2338401e-15) triclinic box = (-2.8331785e-06 -2.8331785e-06 -2.8324678e-06) to (6.3587393 6.3587393 6.3571445) with tilt (-1.9233615e-14 2.0566152e-15 -6.2338401e-15) triclinic box = (-2.8331785e-06 -2.8331785e-06 -2.8331785e-06) to (6.3587393 6.3587393 6.3587393) with tilt (-1.9233615e-14 2.0566152e-15 -6.2338401e-15) triclinic box = (-2.8331785e-06 -2.8331785e-06 -2.8331785e-06) to (6.3587393 6.3587393 6.3587393) with tilt (-1.9238441e-14 2.0566152e-15 -6.2338401e-15) triclinic box = (-2.8331785e-06 -2.8331785e-06 -2.8331785e-06) to (6.3587393 6.3587393 6.3587393) with tilt (-1.9238441e-14 2.0571312e-15 -6.2338401e-15) triclinic box = (-2.8331785e-06 -2.8331785e-06 -2.8331785e-06) to (6.3587393 6.3587393 6.3587393) with tilt (-1.9238441e-14 2.0571312e-15 -6.235404e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18206198 estimated absolute RMS force accuracy = 1.6126642e-05 estimated relative force accuracy = 1.1199333e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016287839 -11.526198 661114.87 661114.89 661114.9 0.010226632 -0.020915963 0.01881742 -11.526198 661114.87 661114.89 661114.9 0.010226632 -0.020915963 0.01881742 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34828 ave 34828 max 34828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34828 Ave neighs/atom = 1741.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8338891e-06 -2.8331785e-06 -2.8331785e-06) to (6.3603342 6.3587393 6.3587393) with tilt (-1.9238441e-14 2.0571312e-15 -6.235404e-15) triclinic box = (-2.8338891e-06 -2.8338891e-06 -2.8331785e-06) to (6.3603342 6.3603342 6.3587393) with tilt (-1.9238441e-14 2.0571312e-15 -6.235404e-15) triclinic box = (-2.8338891e-06 -2.8338891e-06 -2.8338891e-06) to (6.3603342 6.3603342 6.3603342) with tilt (-1.9238441e-14 2.0571312e-15 -6.235404e-15) triclinic box = (-2.8338891e-06 -2.8338891e-06 -2.8338891e-06) to (6.3603342 6.3603342 6.3603342) with tilt (-1.9243266e-14 2.0571312e-15 -6.235404e-15) triclinic box = (-2.8338891e-06 -2.8338891e-06 -2.8338891e-06) to (6.3603342 6.3603342 6.3603342) with tilt (-1.9243266e-14 2.0576472e-15 -6.235404e-15) triclinic box = (-2.8338891e-06 -2.8338891e-06 -2.8338891e-06) to (6.3603342 6.3603342 6.3603342) with tilt (-1.9243266e-14 2.0576472e-15 -6.236968e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1820594 estimated absolute RMS force accuracy = 1.6125412e-05 estimated relative force accuracy = 1.1198479e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016365682 -11.523794 659793.64 659793.61 659793.59 0.0058116238 0.013355496 -0.017405652 -11.523794 659793.64 659793.61 659793.59 0.0058116238 0.013355496 -0.017405652 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34828 ave 34828 max 34828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34828 Ave neighs/atom = 1741.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8345997e-06 -2.8338891e-06 -2.8338891e-06) to (6.3619291 6.3603342 6.3603342) with tilt (-1.9243266e-14 2.0576472e-15 -6.236968e-15) triclinic box = (-2.8345997e-06 -2.8345997e-06 -2.8338891e-06) to (6.3619291 6.3619291 6.3603342) with tilt (-1.9243266e-14 2.0576472e-15 -6.236968e-15) triclinic box = (-2.8345997e-06 -2.8345997e-06 -2.8345997e-06) to (6.3619291 6.3619291 6.3619291) with tilt (-1.9243266e-14 2.0576472e-15 -6.236968e-15) triclinic box = (-2.8345997e-06 -2.8345997e-06 -2.8345997e-06) to (6.3619291 6.3619291 6.3619291) with tilt (-1.9248091e-14 2.0576472e-15 -6.236968e-15) triclinic box = (-2.8345997e-06 -2.8345997e-06 -2.8345997e-06) to (6.3619291 6.3619291 6.3619291) with tilt (-1.9248091e-14 2.0581631e-15 -6.236968e-15) triclinic box = (-2.8345997e-06 -2.8345997e-06 -2.8345997e-06) to (6.3619291 6.3619291 6.3619291) with tilt (-1.9248091e-14 2.0581631e-15 -6.2385319e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18205682 estimated absolute RMS force accuracy = 1.6124184e-05 estimated relative force accuracy = 1.1197626e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016441583 -11.521393 658475.64 658475.66 658475.62 0.010334436 0.020654107 -0.035945298 -11.521393 658475.64 658475.66 658475.62 0.010334436 0.020654107 -0.035945298 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8353103e-06 -2.8345997e-06 -2.8345997e-06) to (6.363524 6.3619291 6.3619291) with tilt (-1.9248091e-14 2.0581631e-15 -6.2385319e-15) triclinic box = (-2.8353103e-06 -2.8353103e-06 -2.8345997e-06) to (6.363524 6.363524 6.3619291) with tilt (-1.9248091e-14 2.0581631e-15 -6.2385319e-15) triclinic box = (-2.8353103e-06 -2.8353103e-06 -2.8353103e-06) to (6.363524 6.363524 6.363524) with tilt (-1.9248091e-14 2.0581631e-15 -6.2385319e-15) triclinic box = (-2.8353103e-06 -2.8353103e-06 -2.8353103e-06) to (6.363524 6.363524 6.363524) with tilt (-1.9252916e-14 2.0581631e-15 -6.2385319e-15) triclinic box = (-2.8353103e-06 -2.8353103e-06 -2.8353103e-06) to (6.363524 6.363524 6.363524) with tilt (-1.9252916e-14 2.0586791e-15 -6.2385319e-15) triclinic box = (-2.8353103e-06 -2.8353103e-06 -2.8353103e-06) to (6.363524 6.363524 6.363524) with tilt (-1.9252916e-14 2.0586791e-15 -6.2400958e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18205424 estimated absolute RMS force accuracy = 1.6122957e-05 estimated relative force accuracy = 1.1196774e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016524239 -11.519003 657158.63 657158.64 657158.63 0.015595077 0.007477964 -0.0024278561 -11.519003 657158.63 657158.64 657158.63 0.015595077 0.007477964 -0.0024278561 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8360209e-06 -2.8353103e-06 -2.8353103e-06) to (6.3651188 6.363524 6.363524) with tilt (-1.9252916e-14 2.0586791e-15 -6.2400958e-15) triclinic box = (-2.8360209e-06 -2.8360209e-06 -2.8353103e-06) to (6.3651188 6.3651188 6.363524) with tilt (-1.9252916e-14 2.0586791e-15 -6.2400958e-15) triclinic box = (-2.8360209e-06 -2.8360209e-06 -2.8360209e-06) to (6.3651188 6.3651188 6.3651188) with tilt (-1.9252916e-14 2.0586791e-15 -6.2400958e-15) triclinic box = (-2.8360209e-06 -2.8360209e-06 -2.8360209e-06) to (6.3651188 6.3651188 6.3651188) with tilt (-1.9257742e-14 2.0586791e-15 -6.2400958e-15) triclinic box = (-2.8360209e-06 -2.8360209e-06 -2.8360209e-06) to (6.3651188 6.3651188 6.3651188) with tilt (-1.9257742e-14 2.059195e-15 -6.2400958e-15) triclinic box = (-2.8360209e-06 -2.8360209e-06 -2.8360209e-06) to (6.3651188 6.3651188 6.3651188) with tilt (-1.9257742e-14 2.059195e-15 -6.2416598e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18205166 estimated absolute RMS force accuracy = 1.6121731e-05 estimated relative force accuracy = 1.1195923e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.001662122 -11.5166 655847.77 655847.75 655847.74 0.0040438377 0.017351454 -0.017137699 -11.5166 655847.77 655847.75 655847.74 0.0040438377 0.017351454 -0.017137699 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8367315e-06 -2.8360209e-06 -2.8360209e-06) to (6.3667137 6.3651188 6.3651188) with tilt (-1.9257742e-14 2.059195e-15 -6.2416598e-15) triclinic box = (-2.8367315e-06 -2.8367315e-06 -2.8360209e-06) to (6.3667137 6.3667137 6.3651188) with tilt (-1.9257742e-14 2.059195e-15 -6.2416598e-15) triclinic box = (-2.8367315e-06 -2.8367315e-06 -2.8367315e-06) to (6.3667137 6.3667137 6.3667137) with tilt (-1.9257742e-14 2.059195e-15 -6.2416598e-15) triclinic box = (-2.8367315e-06 -2.8367315e-06 -2.8367315e-06) to (6.3667137 6.3667137 6.3667137) with tilt (-1.9262567e-14 2.059195e-15 -6.2416598e-15) triclinic box = (-2.8367315e-06 -2.8367315e-06 -2.8367315e-06) to (6.3667137 6.3667137 6.3667137) with tilt (-1.9262567e-14 2.059711e-15 -6.2416598e-15) triclinic box = (-2.8367315e-06 -2.8367315e-06 -2.8367315e-06) to (6.3667137 6.3667137 6.3667137) with tilt (-1.9262567e-14 2.059711e-15 -6.2432237e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18204908 estimated absolute RMS force accuracy = 1.6120507e-05 estimated relative force accuracy = 1.1195072e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016695071 -11.514191 654537.83 654537.84 654537.83 -0.014286662 0.019475386 0.0020999809 -11.514191 654537.83 654537.84 654537.83 -0.014286662 0.019475386 0.0020999809 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8374421e-06 -2.8367315e-06 -2.8367315e-06) to (6.3683086 6.3667137 6.3667137) with tilt (-1.9262567e-14 2.059711e-15 -6.2432237e-15) triclinic box = (-2.8374421e-06 -2.8374421e-06 -2.8367315e-06) to (6.3683086 6.3683086 6.3667137) with tilt (-1.9262567e-14 2.059711e-15 -6.2432237e-15) triclinic box = (-2.8374421e-06 -2.8374421e-06 -2.8374421e-06) to (6.3683086 6.3683086 6.3683086) with tilt (-1.9262567e-14 2.059711e-15 -6.2432237e-15) triclinic box = (-2.8374421e-06 -2.8374421e-06 -2.8374421e-06) to (6.3683086 6.3683086 6.3683086) with tilt (-1.9267392e-14 2.059711e-15 -6.2432237e-15) triclinic box = (-2.8374421e-06 -2.8374421e-06 -2.8374421e-06) to (6.3683086 6.3683086 6.3683086) with tilt (-1.9267392e-14 2.060227e-15 -6.2432237e-15) triclinic box = (-2.8374421e-06 -2.8374421e-06 -2.8374421e-06) to (6.3683086 6.3683086 6.3683086) with tilt (-1.9267392e-14 2.060227e-15 -6.2447877e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1820465 estimated absolute RMS force accuracy = 1.6119283e-05 estimated relative force accuracy = 1.1194222e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016773342 -11.511805 653229.49 653229.47 653229.5 0.017021104 0.0049713725 -0.010067493 -11.511805 653229.49 653229.47 653229.5 0.017021104 0.0049713725 -0.010067493 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8381527e-06 -2.8374421e-06 -2.8374421e-06) to (6.3699034 6.3683086 6.3683086) with tilt (-1.9267392e-14 2.060227e-15 -6.2447877e-15) triclinic box = (-2.8381527e-06 -2.8381527e-06 -2.8374421e-06) to (6.3699034 6.3699034 6.3683086) with tilt (-1.9267392e-14 2.060227e-15 -6.2447877e-15) triclinic box = (-2.8381527e-06 -2.8381527e-06 -2.8381527e-06) to (6.3699034 6.3699034 6.3699034) with tilt (-1.9267392e-14 2.060227e-15 -6.2447877e-15) triclinic box = (-2.8381527e-06 -2.8381527e-06 -2.8381527e-06) to (6.3699034 6.3699034 6.3699034) with tilt (-1.9272218e-14 2.060227e-15 -6.2447877e-15) triclinic box = (-2.8381527e-06 -2.8381527e-06 -2.8381527e-06) to (6.3699034 6.3699034 6.3699034) with tilt (-1.9272218e-14 2.0607429e-15 -6.2447877e-15) triclinic box = (-2.8381527e-06 -2.8381527e-06 -2.8381527e-06) to (6.3699034 6.3699034 6.3699034) with tilt (-1.9272218e-14 2.0607429e-15 -6.2463516e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18204392 estimated absolute RMS force accuracy = 1.611806e-05 estimated relative force accuracy = 1.1193373e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016853281 -11.509403 651924.63 651924.61 651924.63 -0.001686176 0.0310614 0.0010749315 -11.509403 651924.63 651924.61 651924.63 -0.001686176 0.0310614 0.0010749315 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8388633e-06 -2.8381527e-06 -2.8381527e-06) to (6.3714983 6.3699034 6.3699034) with tilt (-1.9272218e-14 2.0607429e-15 -6.2463516e-15) triclinic box = (-2.8388633e-06 -2.8388633e-06 -2.8381527e-06) to (6.3714983 6.3714983 6.3699034) with tilt (-1.9272218e-14 2.0607429e-15 -6.2463516e-15) triclinic box = (-2.8388633e-06 -2.8388633e-06 -2.8388633e-06) to (6.3714983 6.3714983 6.3714983) with tilt (-1.9272218e-14 2.0607429e-15 -6.2463516e-15) triclinic box = (-2.8388633e-06 -2.8388633e-06 -2.8388633e-06) to (6.3714983 6.3714983 6.3714983) with tilt (-1.9277043e-14 2.0607429e-15 -6.2463516e-15) triclinic box = (-2.8388633e-06 -2.8388633e-06 -2.8388633e-06) to (6.3714983 6.3714983 6.3714983) with tilt (-1.9277043e-14 2.0612589e-15 -6.2463516e-15) triclinic box = (-2.8388633e-06 -2.8388633e-06 -2.8388633e-06) to (6.3714983 6.3714983 6.3714983) with tilt (-1.9277043e-14 2.0612589e-15 -6.2479155e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18204134 estimated absolute RMS force accuracy = 1.6116839e-05 estimated relative force accuracy = 1.1192525e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0016939448 -11.507002 650622.71 650622.69 650622.7 0.015102727 0.017642247 0.001854605 -11.507002 650622.71 650622.69 650622.7 0.015102727 0.017642247 0.001854605 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8395739e-06 -2.8388633e-06 -2.8388633e-06) to (6.3730932 6.3714983 6.3714983) with tilt (-1.9277043e-14 2.0612589e-15 -6.2479155e-15) triclinic box = (-2.8395739e-06 -2.8395739e-06 -2.8388633e-06) to (6.3730932 6.3730932 6.3714983) with tilt (-1.9277043e-14 2.0612589e-15 -6.2479155e-15) triclinic box = (-2.8395739e-06 -2.8395739e-06 -2.8395739e-06) to (6.3730932 6.3730932 6.3730932) with tilt (-1.9277043e-14 2.0612589e-15 -6.2479155e-15) triclinic box = (-2.8395739e-06 -2.8395739e-06 -2.8395739e-06) to (6.3730932 6.3730932 6.3730932) with tilt (-1.9281868e-14 2.0612589e-15 -6.2479155e-15) triclinic box = (-2.8395739e-06 -2.8395739e-06 -2.8395739e-06) to (6.3730932 6.3730932 6.3730932) with tilt (-1.9281868e-14 2.0617748e-15 -6.2479155e-15) triclinic box = (-2.8395739e-06 -2.8395739e-06 -2.8395739e-06) to (6.3730932 6.3730932 6.3730932) with tilt (-1.9281868e-14 2.0617748e-15 -6.2494795e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18203876 estimated absolute RMS force accuracy = 1.6115619e-05 estimated relative force accuracy = 1.1191678e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017014922 -11.50461 649322.9 649322.85 649322.86 0.0099093921 -0.019426037 0.0055056077 -11.50461 649322.9 649322.85 649322.86 0.0099093921 -0.019426037 0.0055056077 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8402845e-06 -2.8395739e-06 -2.8395739e-06) to (6.374688 6.3730932 6.3730932) with tilt (-1.9281868e-14 2.0617748e-15 -6.2494795e-15) triclinic box = (-2.8402845e-06 -2.8402845e-06 -2.8395739e-06) to (6.374688 6.374688 6.3730932) with tilt (-1.9281868e-14 2.0617748e-15 -6.2494795e-15) triclinic box = (-2.8402845e-06 -2.8402845e-06 -2.8402845e-06) to (6.374688 6.374688 6.374688) with tilt (-1.9281868e-14 2.0617748e-15 -6.2494795e-15) triclinic box = (-2.8402845e-06 -2.8402845e-06 -2.8402845e-06) to (6.374688 6.374688 6.374688) with tilt (-1.9286693e-14 2.0617748e-15 -6.2494795e-15) triclinic box = (-2.8402845e-06 -2.8402845e-06 -2.8402845e-06) to (6.374688 6.374688 6.374688) with tilt (-1.9286693e-14 2.0622908e-15 -6.2494795e-15) triclinic box = (-2.8402845e-06 -2.8402845e-06 -2.8402845e-06) to (6.374688 6.374688 6.374688) with tilt (-1.9286693e-14 2.0622908e-15 -6.2510434e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18203618 estimated absolute RMS force accuracy = 1.61144e-05 estimated relative force accuracy = 1.1190831e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017090881 -11.502216 648025.53 648025.54 648025.5 -0.033520065 0.022133946 -0.013692055 -11.502216 648025.53 648025.54 648025.5 -0.033520065 0.022133946 -0.013692055 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34636 ave 34636 max 34636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34636 Ave neighs/atom = 1731.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8409951e-06 -2.8402845e-06 -2.8402845e-06) to (6.3762829 6.374688 6.374688) with tilt (-1.9286693e-14 2.0622908e-15 -6.2510434e-15) triclinic box = (-2.8409951e-06 -2.8409951e-06 -2.8402845e-06) to (6.3762829 6.3762829 6.374688) with tilt (-1.9286693e-14 2.0622908e-15 -6.2510434e-15) triclinic box = (-2.8409951e-06 -2.8409951e-06 -2.8409951e-06) to (6.3762829 6.3762829 6.3762829) with tilt (-1.9286693e-14 2.0622908e-15 -6.2510434e-15) triclinic box = (-2.8409951e-06 -2.8409951e-06 -2.8409951e-06) to (6.3762829 6.3762829 6.3762829) with tilt (-1.9291519e-14 2.0622908e-15 -6.2510434e-15) triclinic box = (-2.8409951e-06 -2.8409951e-06 -2.8409951e-06) to (6.3762829 6.3762829 6.3762829) with tilt (-1.9291519e-14 2.0628067e-15 -6.2510434e-15) triclinic box = (-2.8409951e-06 -2.8409951e-06 -2.8409951e-06) to (6.3762829 6.3762829 6.3762829) with tilt (-1.9291519e-14 2.0628067e-15 -6.2526073e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18203361 estimated absolute RMS force accuracy = 1.6113182e-05 estimated relative force accuracy = 1.1189985e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017175937 -11.499812 646732.19 646732.24 646732.26 -0.012350508 -0.0035320306 -0.034356091 -11.499812 646732.19 646732.24 646732.26 -0.012350508 -0.0035320306 -0.034356091 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8417057e-06 -2.8409951e-06 -2.8409951e-06) to (6.3778778 6.3762829 6.3762829) with tilt (-1.9291519e-14 2.0628067e-15 -6.2526073e-15) triclinic box = (-2.8417057e-06 -2.8417057e-06 -2.8409951e-06) to (6.3778778 6.3778778 6.3762829) with tilt (-1.9291519e-14 2.0628067e-15 -6.2526073e-15) triclinic box = (-2.8417057e-06 -2.8417057e-06 -2.8417057e-06) to (6.3778778 6.3778778 6.3778778) with tilt (-1.9291519e-14 2.0628067e-15 -6.2526073e-15) triclinic box = (-2.8417057e-06 -2.8417057e-06 -2.8417057e-06) to (6.3778778 6.3778778 6.3778778) with tilt (-1.9296344e-14 2.0628067e-15 -6.2526073e-15) triclinic box = (-2.8417057e-06 -2.8417057e-06 -2.8417057e-06) to (6.3778778 6.3778778 6.3778778) with tilt (-1.9296344e-14 2.0633227e-15 -6.2526073e-15) triclinic box = (-2.8417057e-06 -2.8417057e-06 -2.8417057e-06) to (6.3778778 6.3778778 6.3778778) with tilt (-1.9296344e-14 2.0633227e-15 -6.2541713e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18203103 estimated absolute RMS force accuracy = 1.6111965e-05 estimated relative force accuracy = 1.118914e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017262062 -11.497422 645440.29 645440.29 645440.29 -0.010951744 0.0022387983 -0.003232589 -11.497422 645440.29 645440.29 645440.29 -0.010951744 0.0022387983 -0.003232589 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8424163e-06 -2.8417057e-06 -2.8417057e-06) to (6.3794726 6.3778778 6.3778778) with tilt (-1.9296344e-14 2.0633227e-15 -6.2541713e-15) triclinic box = (-2.8424163e-06 -2.8424163e-06 -2.8417057e-06) to (6.3794726 6.3794726 6.3778778) with tilt (-1.9296344e-14 2.0633227e-15 -6.2541713e-15) triclinic box = (-2.8424163e-06 -2.8424163e-06 -2.8424163e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9296344e-14 2.0633227e-15 -6.2541713e-15) triclinic box = (-2.8424163e-06 -2.8424163e-06 -2.8424163e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9301169e-14 2.0633227e-15 -6.2541713e-15) triclinic box = (-2.8424163e-06 -2.8424163e-06 -2.8424163e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9301169e-14 2.0638387e-15 -6.2541713e-15) triclinic box = (-2.8424163e-06 -2.8424163e-06 -2.8424163e-06) to (6.3794726 6.3794726 6.3794726) with tilt (-1.9301169e-14 2.0638387e-15 -6.2557352e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202846 estimated absolute RMS force accuracy = 1.6110749e-05 estimated relative force accuracy = 1.1188296e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017332659 -11.495025 644151.49 644151.47 644151.51 -0.00083903764 0.010958222 0.029892651 -11.495025 644151.49 644151.47 644151.51 -0.00083903764 0.010958222 0.029892651 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8431269e-06 -2.8424163e-06 -2.8424163e-06) to (6.3810675 6.3794726 6.3794726) with tilt (-1.9301169e-14 2.0638387e-15 -6.2557352e-15) triclinic box = (-2.8431269e-06 -2.8431269e-06 -2.8424163e-06) to (6.3810675 6.3810675 6.3794726) with tilt (-1.9301169e-14 2.0638387e-15 -6.2557352e-15) triclinic box = (-2.8431269e-06 -2.8431269e-06 -2.8431269e-06) to (6.3810675 6.3810675 6.3810675) with tilt (-1.9301169e-14 2.0638387e-15 -6.2557352e-15) triclinic box = (-2.8431269e-06 -2.8431269e-06 -2.8431269e-06) to (6.3810675 6.3810675 6.3810675) with tilt (-1.9305995e-14 2.0638387e-15 -6.2557352e-15) triclinic box = (-2.8431269e-06 -2.8431269e-06 -2.8431269e-06) to (6.3810675 6.3810675 6.3810675) with tilt (-1.9305995e-14 2.0643546e-15 -6.2557352e-15) triclinic box = (-2.8431269e-06 -2.8431269e-06 -2.8431269e-06) to (6.3810675 6.3810675 6.3810675) with tilt (-1.9305995e-14 2.0643546e-15 -6.2572991e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202588 estimated absolute RMS force accuracy = 1.6109534e-05 estimated relative force accuracy = 1.1187453e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017406088 -11.492622 642870.13 642870.16 642870.14 0.013314931 0.018147683 0.0077891281 -11.492622 642870.13 642870.16 642870.14 0.013314931 0.018147683 0.0077891281 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8438375e-06 -2.8431269e-06 -2.8431269e-06) to (6.3826624 6.3810675 6.3810675) with tilt (-1.9305995e-14 2.0643546e-15 -6.2572991e-15) triclinic box = (-2.8438375e-06 -2.8438375e-06 -2.8431269e-06) to (6.3826624 6.3826624 6.3810675) with tilt (-1.9305995e-14 2.0643546e-15 -6.2572991e-15) triclinic box = (-2.8438375e-06 -2.8438375e-06 -2.8438375e-06) to (6.3826624 6.3826624 6.3826624) with tilt (-1.9305995e-14 2.0643546e-15 -6.2572991e-15) triclinic box = (-2.8438375e-06 -2.8438375e-06 -2.8438375e-06) to (6.3826624 6.3826624 6.3826624) with tilt (-1.931082e-14 2.0643546e-15 -6.2572991e-15) triclinic box = (-2.8438375e-06 -2.8438375e-06 -2.8438375e-06) to (6.3826624 6.3826624 6.3826624) with tilt (-1.931082e-14 2.0648706e-15 -6.2572991e-15) triclinic box = (-2.8438375e-06 -2.8438375e-06 -2.8438375e-06) to (6.3826624 6.3826624 6.3826624) with tilt (-1.931082e-14 2.0648706e-15 -6.2588631e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202331 estimated absolute RMS force accuracy = 1.6108321e-05 estimated relative force accuracy = 1.118661e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017495528 -11.490229 641586.96 641586.96 641586.98 0.011693874 -0.014200233 -0.010770441 -11.490229 641586.96 641586.96 641586.98 0.011693874 -0.014200233 -0.010770441 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8445481e-06 -2.8438375e-06 -2.8438375e-06) to (6.3842572 6.3826624 6.3826624) with tilt (-1.931082e-14 2.0648706e-15 -6.2588631e-15) triclinic box = (-2.8445481e-06 -2.8445481e-06 -2.8438375e-06) to (6.3842572 6.3842572 6.3826624) with tilt (-1.931082e-14 2.0648706e-15 -6.2588631e-15) triclinic box = (-2.8445481e-06 -2.8445481e-06 -2.8445481e-06) to (6.3842572 6.3842572 6.3842572) with tilt (-1.931082e-14 2.0648706e-15 -6.2588631e-15) triclinic box = (-2.8445481e-06 -2.8445481e-06 -2.8445481e-06) to (6.3842572 6.3842572 6.3842572) with tilt (-1.9315645e-14 2.0648706e-15 -6.2588631e-15) triclinic box = (-2.8445481e-06 -2.8445481e-06 -2.8445481e-06) to (6.3842572 6.3842572 6.3842572) with tilt (-1.9315645e-14 2.0653865e-15 -6.2588631e-15) triclinic box = (-2.8445481e-06 -2.8445481e-06 -2.8445481e-06) to (6.3842572 6.3842572 6.3842572) with tilt (-1.9315645e-14 2.0653865e-15 -6.260427e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202073 estimated absolute RMS force accuracy = 1.6107109e-05 estimated relative force accuracy = 1.1185768e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017562704 -11.487832 640306.01 640306 640306 -0.008066158 0.013021764 -0.025593464 -11.487832 640306.01 640306 640306 -0.008066158 0.013021764 -0.025593464 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8452587e-06 -2.8445481e-06 -2.8445481e-06) to (6.3858521 6.3842572 6.3842572) with tilt (-1.9315645e-14 2.0653865e-15 -6.260427e-15) triclinic box = (-2.8452587e-06 -2.8452587e-06 -2.8445481e-06) to (6.3858521 6.3858521 6.3842572) with tilt (-1.9315645e-14 2.0653865e-15 -6.260427e-15) triclinic box = (-2.8452587e-06 -2.8452587e-06 -2.8452587e-06) to (6.3858521 6.3858521 6.3858521) with tilt (-1.9315645e-14 2.0653865e-15 -6.260427e-15) triclinic box = (-2.8452587e-06 -2.8452587e-06 -2.8452587e-06) to (6.3858521 6.3858521 6.3858521) with tilt (-1.932047e-14 2.0653865e-15 -6.260427e-15) triclinic box = (-2.8452587e-06 -2.8452587e-06 -2.8452587e-06) to (6.3858521 6.3858521 6.3858521) with tilt (-1.932047e-14 2.0659025e-15 -6.260427e-15) triclinic box = (-2.8452587e-06 -2.8452587e-06 -2.8452587e-06) to (6.3858521 6.3858521 6.3858521) with tilt (-1.932047e-14 2.0659025e-15 -6.2619909e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18201816 estimated absolute RMS force accuracy = 1.6105897e-05 estimated relative force accuracy = 1.1184927e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017636095 -11.485437 639028.02 639028.04 639028.02 0.005494214 -0.024505565 0.0073719464 -11.485437 639028.02 639028.04 639028.02 0.005494214 -0.024505565 0.0073719464 Loop time of 3.41e-07 on 1 procs for 0 steps with 20 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8459693e-06 -2.8452587e-06 -2.8452587e-06) to (6.387447 6.3858521 6.3858521) with tilt (-1.932047e-14 2.0659025e-15 -6.2619909e-15) triclinic box = (-2.8459693e-06 -2.8459693e-06 -2.8452587e-06) to (6.387447 6.387447 6.3858521) with tilt (-1.932047e-14 2.0659025e-15 -6.2619909e-15) triclinic box = (-2.8459693e-06 -2.8459693e-06 -2.8459693e-06) to (6.387447 6.387447 6.387447) with tilt (-1.932047e-14 2.0659025e-15 -6.2619909e-15) triclinic box = (-2.8459693e-06 -2.8459693e-06 -2.8459693e-06) to (6.387447 6.387447 6.387447) with tilt (-1.9325296e-14 2.0659025e-15 -6.2619909e-15) triclinic box = (-2.8459693e-06 -2.8459693e-06 -2.8459693e-06) to (6.387447 6.387447 6.387447) with tilt (-1.9325296e-14 2.0664185e-15 -6.2619909e-15) triclinic box = (-2.8459693e-06 -2.8459693e-06 -2.8459693e-06) to (6.387447 6.387447 6.387447) with tilt (-1.9325296e-14 2.0664185e-15 -6.2635549e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18201559 estimated absolute RMS force accuracy = 1.6104687e-05 estimated relative force accuracy = 1.1184086e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017728786 -11.483049 637752.32 637752.3 637752.29 -0.011811495 0.0035038994 0.0054958397 -11.483049 637752.32 637752.3 637752.29 -0.011811495 0.0035038994 0.0054958397 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8466799e-06 -2.8459693e-06 -2.8459693e-06) to (6.3890418 6.387447 6.387447) with tilt (-1.9325296e-14 2.0664185e-15 -6.2635549e-15) triclinic box = (-2.8466799e-06 -2.8466799e-06 -2.8459693e-06) to (6.3890418 6.3890418 6.387447) with tilt (-1.9325296e-14 2.0664185e-15 -6.2635549e-15) triclinic box = (-2.8466799e-06 -2.8466799e-06 -2.8466799e-06) to (6.3890418 6.3890418 6.3890418) with tilt (-1.9325296e-14 2.0664185e-15 -6.2635549e-15) triclinic box = (-2.8466799e-06 -2.8466799e-06 -2.8466799e-06) to (6.3890418 6.3890418 6.3890418) with tilt (-1.9330121e-14 2.0664185e-15 -6.2635549e-15) triclinic box = (-2.8466799e-06 -2.8466799e-06 -2.8466799e-06) to (6.3890418 6.3890418 6.3890418) with tilt (-1.9330121e-14 2.0669344e-15 -6.2635549e-15) triclinic box = (-2.8466799e-06 -2.8466799e-06 -2.8466799e-06) to (6.3890418 6.3890418 6.3890418) with tilt (-1.9330121e-14 2.0669344e-15 -6.2651188e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18201302 estimated absolute RMS force accuracy = 1.6103478e-05 estimated relative force accuracy = 1.1183247e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017788109 -11.480644 636482.59 636482.65 636482.6 -0.0073243485 -0.014257745 0.023327982 -11.480644 636482.59 636482.65 636482.6 -0.0073243485 -0.014257745 0.023327982 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8473905e-06 -2.8466799e-06 -2.8466799e-06) to (6.3906367 6.3890418 6.3890418) with tilt (-1.9330121e-14 2.0669344e-15 -6.2651188e-15) triclinic box = (-2.8473905e-06 -2.8473905e-06 -2.8466799e-06) to (6.3906367 6.3906367 6.3890418) with tilt (-1.9330121e-14 2.0669344e-15 -6.2651188e-15) triclinic box = (-2.8473905e-06 -2.8473905e-06 -2.8473905e-06) to (6.3906367 6.3906367 6.3906367) with tilt (-1.9330121e-14 2.0669344e-15 -6.2651188e-15) triclinic box = (-2.8473905e-06 -2.8473905e-06 -2.8473905e-06) to (6.3906367 6.3906367 6.3906367) with tilt (-1.9334946e-14 2.0669344e-15 -6.2651188e-15) triclinic box = (-2.8473905e-06 -2.8473905e-06 -2.8473905e-06) to (6.3906367 6.3906367 6.3906367) with tilt (-1.9334946e-14 2.0674504e-15 -6.2651188e-15) triclinic box = (-2.8473905e-06 -2.8473905e-06 -2.8473905e-06) to (6.3906367 6.3906367 6.3906367) with tilt (-1.9334946e-14 2.0674504e-15 -6.2666827e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18201044 estimated absolute RMS force accuracy = 1.610227e-05 estimated relative force accuracy = 1.1182408e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017863423 -11.478253 635212.04 635212.04 635212.06 0.011893838 -0.0073706907 -0.014749311 -11.478253 635212.04 635212.04 635212.06 0.011893838 -0.0073706907 -0.014749311 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8481011e-06 -2.8473905e-06 -2.8473905e-06) to (6.3922316 6.3906367 6.3906367) with tilt (-1.9334946e-14 2.0674504e-15 -6.2666827e-15) triclinic box = (-2.8481011e-06 -2.8481011e-06 -2.8473905e-06) to (6.3922316 6.3922316 6.3906367) with tilt (-1.9334946e-14 2.0674504e-15 -6.2666827e-15) triclinic box = (-2.8481011e-06 -2.8481011e-06 -2.8481011e-06) to (6.3922316 6.3922316 6.3922316) with tilt (-1.9334946e-14 2.0674504e-15 -6.2666827e-15) triclinic box = (-2.8481011e-06 -2.8481011e-06 -2.8481011e-06) to (6.3922316 6.3922316 6.3922316) with tilt (-1.9339772e-14 2.0674504e-15 -6.2666827e-15) triclinic box = (-2.8481011e-06 -2.8481011e-06 -2.8481011e-06) to (6.3922316 6.3922316 6.3922316) with tilt (-1.9339772e-14 2.0679663e-15 -6.2666827e-15) triclinic box = (-2.8481011e-06 -2.8481011e-06 -2.8481011e-06) to (6.3922316 6.3922316 6.3922316) with tilt (-1.9339772e-14 2.0679663e-15 -6.2682467e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18200787 estimated absolute RMS force accuracy = 1.6101064e-05 estimated relative force accuracy = 1.118157e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0017952174 -11.475855 633944.88 633944.89 633944.86 -0.014926354 -0.0070131746 -0.028338767 -11.475855 633944.88 633944.89 633944.86 -0.014926354 -0.0070131746 -0.028338767 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8488118e-06 -2.8481011e-06 -2.8481011e-06) to (6.3938264 6.3922316 6.3922316) with tilt (-1.9339772e-14 2.0679663e-15 -6.2682467e-15) triclinic box = (-2.8488118e-06 -2.8488117e-06 -2.8481011e-06) to (6.3938264 6.3938264 6.3922316) with tilt (-1.9339772e-14 2.0679663e-15 -6.2682467e-15) triclinic box = (-2.8488118e-06 -2.8488117e-06 -2.8488117e-06) to (6.3938264 6.3938264 6.3938264) with tilt (-1.9339772e-14 2.0679663e-15 -6.2682467e-15) triclinic box = (-2.8488118e-06 -2.8488117e-06 -2.8488117e-06) to (6.3938264 6.3938264 6.3938264) with tilt (-1.9344597e-14 2.0679663e-15 -6.2682467e-15) triclinic box = (-2.8488118e-06 -2.8488117e-06 -2.8488117e-06) to (6.3938264 6.3938264 6.3938264) with tilt (-1.9344597e-14 2.0684823e-15 -6.2682467e-15) triclinic box = (-2.8488118e-06 -2.8488117e-06 -2.8488117e-06) to (6.3938264 6.3938264 6.3938264) with tilt (-1.9344597e-14 2.0684823e-15 -6.2698106e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1820053 estimated absolute RMS force accuracy = 1.6099858e-05 estimated relative force accuracy = 1.1180732e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018027712 -11.473465 632680.23 632680.24 632680.22 -0.025494296 0.0073553878 0.0094727976 -11.473465 632680.23 632680.24 632680.22 -0.025494296 0.0073553878 0.0094727976 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8495224e-06 -2.8488117e-06 -2.8488117e-06) to (6.3954213 6.3938264 6.3938264) with tilt (-1.9344597e-14 2.0684823e-15 -6.2698106e-15) triclinic box = (-2.8495224e-06 -2.8495223e-06 -2.8488117e-06) to (6.3954213 6.3954213 6.3938264) with tilt (-1.9344597e-14 2.0684823e-15 -6.2698106e-15) triclinic box = (-2.8495224e-06 -2.8495223e-06 -2.8495223e-06) to (6.3954213 6.3954213 6.3954213) with tilt (-1.9344597e-14 2.0684823e-15 -6.2698106e-15) triclinic box = (-2.8495224e-06 -2.8495223e-06 -2.8495223e-06) to (6.3954213 6.3954213 6.3954213) with tilt (-1.9349422e-14 2.0684823e-15 -6.2698106e-15) triclinic box = (-2.8495224e-06 -2.8495223e-06 -2.8495223e-06) to (6.3954213 6.3954213 6.3954213) with tilt (-1.9349422e-14 2.0689983e-15 -6.2698106e-15) triclinic box = (-2.8495224e-06 -2.8495223e-06 -2.8495223e-06) to (6.3954213 6.3954213 6.3954213) with tilt (-1.9349422e-14 2.0689983e-15 -6.2713745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18200273 estimated absolute RMS force accuracy = 1.6098653e-05 estimated relative force accuracy = 1.1179896e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018101684 -11.471071 631418.46 631418.44 631418.41 0.01217057 0.021631721 0.0098713748 -11.471071 631418.46 631418.44 631418.41 0.01217057 0.021631721 0.0098713748 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.850233e-06 -2.8495223e-06 -2.8495223e-06) to (6.3970162 6.3954213 6.3954213) with tilt (-1.9349422e-14 2.0689983e-15 -6.2713745e-15) triclinic box = (-2.850233e-06 -2.850233e-06 -2.8495223e-06) to (6.3970162 6.3970162 6.3954213) with tilt (-1.9349422e-14 2.0689983e-15 -6.2713745e-15) triclinic box = (-2.850233e-06 -2.850233e-06 -2.8502329e-06) to (6.3970162 6.3970162 6.3970162) with tilt (-1.9349422e-14 2.0689983e-15 -6.2713745e-15) triclinic box = (-2.850233e-06 -2.850233e-06 -2.8502329e-06) to (6.3970162 6.3970162 6.3970162) with tilt (-1.9354248e-14 2.0689983e-15 -6.2713745e-15) triclinic box = (-2.850233e-06 -2.850233e-06 -2.8502329e-06) to (6.3970162 6.3970162 6.3970162) with tilt (-1.9354248e-14 2.0695142e-15 -6.2713745e-15) triclinic box = (-2.850233e-06 -2.850233e-06 -2.8502329e-06) to (6.3970162 6.3970162 6.3970162) with tilt (-1.9354248e-14 2.0695142e-15 -6.2729385e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18200017 estimated absolute RMS force accuracy = 1.609745e-05 estimated relative force accuracy = 1.117906e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018184642 -11.468679 630158.58 630158.59 630158.56 0.0038022287 0.022973907 -0.0035974484 -11.468679 630158.58 630158.59 630158.56 0.0038022287 0.022973907 -0.0035974484 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8509436e-06 -2.850233e-06 -2.8502329e-06) to (6.3986111 6.3970162 6.3970162) with tilt (-1.9354248e-14 2.0695142e-15 -6.2729385e-15) triclinic box = (-2.8509436e-06 -2.8509436e-06 -2.8502329e-06) to (6.3986111 6.3986111 6.3970162) with tilt (-1.9354248e-14 2.0695142e-15 -6.2729385e-15) triclinic box = (-2.8509436e-06 -2.8509436e-06 -2.8509436e-06) to (6.3986111 6.3986111 6.3986111) with tilt (-1.9354248e-14 2.0695142e-15 -6.2729385e-15) triclinic box = (-2.8509436e-06 -2.8509436e-06 -2.8509436e-06) to (6.3986111 6.3986111 6.3986111) with tilt (-1.9359073e-14 2.0695142e-15 -6.2729385e-15) triclinic box = (-2.8509436e-06 -2.8509436e-06 -2.8509436e-06) to (6.3986111 6.3986111 6.3986111) with tilt (-1.9359073e-14 2.0700302e-15 -6.2729385e-15) triclinic box = (-2.8509436e-06 -2.8509436e-06 -2.8509436e-06) to (6.3986111 6.3986111 6.3986111) with tilt (-1.9359073e-14 2.0700302e-15 -6.2745024e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819976 estimated absolute RMS force accuracy = 1.6096247e-05 estimated relative force accuracy = 1.1178225e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018271568 -11.46629 628901.5 628901.52 628901.51 0.020151937 -0.0080784331 -0.015811296 -11.46629 628901.5 628901.52 628901.51 0.020151937 -0.0080784331 -0.015811296 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8516542e-06 -2.8509436e-06 -2.8509436e-06) to (6.4002059 6.3986111 6.3986111) with tilt (-1.9359073e-14 2.0700302e-15 -6.2745024e-15) triclinic box = (-2.8516542e-06 -2.8516542e-06 -2.8509436e-06) to (6.4002059 6.4002059 6.3986111) with tilt (-1.9359073e-14 2.0700302e-15 -6.2745024e-15) triclinic box = (-2.8516542e-06 -2.8516542e-06 -2.8516542e-06) to (6.4002059 6.4002059 6.4002059) with tilt (-1.9359073e-14 2.0700302e-15 -6.2745024e-15) triclinic box = (-2.8516542e-06 -2.8516542e-06 -2.8516542e-06) to (6.4002059 6.4002059 6.4002059) with tilt (-1.9363898e-14 2.0700302e-15 -6.2745024e-15) triclinic box = (-2.8516542e-06 -2.8516542e-06 -2.8516542e-06) to (6.4002059 6.4002059 6.4002059) with tilt (-1.9363898e-14 2.0705461e-15 -6.2745024e-15) triclinic box = (-2.8516542e-06 -2.8516542e-06 -2.8516542e-06) to (6.4002059 6.4002059 6.4002059) with tilt (-1.9363898e-14 2.0705461e-15 -6.2760663e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18199503 estimated absolute RMS force accuracy = 1.6095046e-05 estimated relative force accuracy = 1.1177391e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018341595 -11.463886 627648.98 627648.97 627648.95 0.00060061606 -0.0011401588 0.023918747 -11.463886 627648.98 627648.97 627648.95 0.00060061606 -0.0011401588 0.023918747 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8523648e-06 -2.8516542e-06 -2.8516542e-06) to (6.4018008 6.4002059 6.4002059) with tilt (-1.9363898e-14 2.0705461e-15 -6.2760663e-15) triclinic box = (-2.8523648e-06 -2.8523648e-06 -2.8516542e-06) to (6.4018008 6.4018008 6.4002059) with tilt (-1.9363898e-14 2.0705461e-15 -6.2760663e-15) triclinic box = (-2.8523648e-06 -2.8523648e-06 -2.8523648e-06) to (6.4018008 6.4018008 6.4018008) with tilt (-1.9363898e-14 2.0705461e-15 -6.2760663e-15) triclinic box = (-2.8523648e-06 -2.8523648e-06 -2.8523648e-06) to (6.4018008 6.4018008 6.4018008) with tilt (-1.9368723e-14 2.0705461e-15 -6.2760663e-15) triclinic box = (-2.8523648e-06 -2.8523648e-06 -2.8523648e-06) to (6.4018008 6.4018008 6.4018008) with tilt (-1.9368723e-14 2.0710621e-15 -6.2760663e-15) triclinic box = (-2.8523648e-06 -2.8523648e-06 -2.8523648e-06) to (6.4018008 6.4018008 6.4018008) with tilt (-1.9368723e-14 2.0710621e-15 -6.2776303e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18199246 estimated absolute RMS force accuracy = 1.6093846e-05 estimated relative force accuracy = 1.1176558e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018415716 -11.4615 626396.54 626396.55 626396.52 -0.0052646457 -0.021993764 0.002042106 -11.4615 626396.54 626396.55 626396.52 -0.0052646457 -0.021993764 0.002042106 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8530754e-06 -2.8523648e-06 -2.8523648e-06) to (6.4033957 6.4018008 6.4018008) with tilt (-1.9368723e-14 2.0710621e-15 -6.2776303e-15) triclinic box = (-2.8530754e-06 -2.8530754e-06 -2.8523648e-06) to (6.4033957 6.4033957 6.4018008) with tilt (-1.9368723e-14 2.0710621e-15 -6.2776303e-15) triclinic box = (-2.8530754e-06 -2.8530754e-06 -2.8530754e-06) to (6.4033957 6.4033957 6.4033957) with tilt (-1.9368723e-14 2.0710621e-15 -6.2776303e-15) triclinic box = (-2.8530754e-06 -2.8530754e-06 -2.8530754e-06) to (6.4033957 6.4033957 6.4033957) with tilt (-1.9373549e-14 2.0710621e-15 -6.2776303e-15) triclinic box = (-2.8530754e-06 -2.8530754e-06 -2.8530754e-06) to (6.4033957 6.4033957 6.4033957) with tilt (-1.9373549e-14 2.0715781e-15 -6.2776303e-15) triclinic box = (-2.8530754e-06 -2.8530754e-06 -2.8530754e-06) to (6.4033957 6.4033957 6.4033957) with tilt (-1.9373549e-14 2.0715781e-15 -6.2791942e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819899 estimated absolute RMS force accuracy = 1.6092647e-05 estimated relative force accuracy = 1.1175725e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.001850109 -11.459115 625145.63 625145.59 625145.61 0.00085690397 0.013969923 0.010311119 -11.459115 625145.63 625145.59 625145.61 0.00085690397 0.013969923 0.010311119 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.853786e-06 -2.8530754e-06 -2.8530754e-06) to (6.4049905 6.4033957 6.4033957) with tilt (-1.9373549e-14 2.0715781e-15 -6.2791942e-15) triclinic box = (-2.853786e-06 -2.853786e-06 -2.8530754e-06) to (6.4049905 6.4049905 6.4033957) with tilt (-1.9373549e-14 2.0715781e-15 -6.2791942e-15) triclinic box = (-2.853786e-06 -2.853786e-06 -2.853786e-06) to (6.4049905 6.4049905 6.4049905) with tilt (-1.9373549e-14 2.0715781e-15 -6.2791942e-15) triclinic box = (-2.853786e-06 -2.853786e-06 -2.853786e-06) to (6.4049905 6.4049905 6.4049905) with tilt (-1.9378374e-14 2.0715781e-15 -6.2791942e-15) triclinic box = (-2.853786e-06 -2.853786e-06 -2.853786e-06) to (6.4049905 6.4049905 6.4049905) with tilt (-1.9378374e-14 2.072094e-15 -6.2791942e-15) triclinic box = (-2.853786e-06 -2.853786e-06 -2.853786e-06) to (6.4049905 6.4049905 6.4049905) with tilt (-1.9378374e-14 2.072094e-15 -6.2807581e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18198733 estimated absolute RMS force accuracy = 1.6091449e-05 estimated relative force accuracy = 1.1174893e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018570272 -11.456715 623900.98 623900.92 623900.95 -0.001025391 0.00011073711 -0.015027847 -11.456715 623900.98 623900.92 623900.95 -0.001025391 0.00011073711 -0.015027847 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8544966e-06 -2.853786e-06 -2.853786e-06) to (6.4065854 6.4049905 6.4049905) with tilt (-1.9378374e-14 2.072094e-15 -6.2807581e-15) triclinic box = (-2.8544966e-06 -2.8544966e-06 -2.853786e-06) to (6.4065854 6.4065854 6.4049905) with tilt (-1.9378374e-14 2.072094e-15 -6.2807581e-15) triclinic box = (-2.8544966e-06 -2.8544966e-06 -2.8544966e-06) to (6.4065854 6.4065854 6.4065854) with tilt (-1.9378374e-14 2.072094e-15 -6.2807581e-15) triclinic box = (-2.8544966e-06 -2.8544966e-06 -2.8544966e-06) to (6.4065854 6.4065854 6.4065854) with tilt (-1.9383199e-14 2.072094e-15 -6.2807581e-15) triclinic box = (-2.8544966e-06 -2.8544966e-06 -2.8544966e-06) to (6.4065854 6.4065854 6.4065854) with tilt (-1.9383199e-14 2.07261e-15 -6.2807581e-15) triclinic box = (-2.8544966e-06 -2.8544966e-06 -2.8544966e-06) to (6.4065854 6.4065854 6.4065854) with tilt (-1.9383199e-14 2.07261e-15 -6.2823221e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18198477 estimated absolute RMS force accuracy = 1.6090252e-05 estimated relative force accuracy = 1.1174062e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018655046 -11.454322 622656.78 622656.81 622656.78 0.013839365 0.020472618 0.0076282735 -11.454322 622656.78 622656.81 622656.78 0.013839365 0.020472618 0.0076282735 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8552072e-06 -2.8544966e-06 -2.8544966e-06) to (6.4081803 6.4065854 6.4065854) with tilt (-1.9383199e-14 2.07261e-15 -6.2823221e-15) triclinic box = (-2.8552072e-06 -2.8552072e-06 -2.8544966e-06) to (6.4081803 6.4081803 6.4065854) with tilt (-1.9383199e-14 2.07261e-15 -6.2823221e-15) triclinic box = (-2.8552072e-06 -2.8552072e-06 -2.8552072e-06) to (6.4081803 6.4081803 6.4081803) with tilt (-1.9383199e-14 2.07261e-15 -6.2823221e-15) triclinic box = (-2.8552072e-06 -2.8552072e-06 -2.8552072e-06) to (6.4081803 6.4081803 6.4081803) with tilt (-1.9388025e-14 2.07261e-15 -6.2823221e-15) triclinic box = (-2.8552072e-06 -2.8552072e-06 -2.8552072e-06) to (6.4081803 6.4081803 6.4081803) with tilt (-1.9388025e-14 2.0731259e-15 -6.2823221e-15) triclinic box = (-2.8552072e-06 -2.8552072e-06 -2.8552072e-06) to (6.4081803 6.4081803 6.4081803) with tilt (-1.9388025e-14 2.0731259e-15 -6.283886e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819822 estimated absolute RMS force accuracy = 1.6089057e-05 estimated relative force accuracy = 1.1173231e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018724472 -11.451938 621415.19 621415.19 621415.18 -0.01062053 0.009186988 -0.001708715 -11.451938 621415.19 621415.19 621415.18 -0.01062053 0.009186988 -0.001708715 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8559178e-06 -2.8552072e-06 -2.8552072e-06) to (6.4097751 6.4081803 6.4081803) with tilt (-1.9388025e-14 2.0731259e-15 -6.283886e-15) triclinic box = (-2.8559178e-06 -2.8559178e-06 -2.8552072e-06) to (6.4097751 6.4097751 6.4081803) with tilt (-1.9388025e-14 2.0731259e-15 -6.283886e-15) triclinic box = (-2.8559178e-06 -2.8559178e-06 -2.8559178e-06) to (6.4097751 6.4097751 6.4097751) with tilt (-1.9388025e-14 2.0731259e-15 -6.283886e-15) triclinic box = (-2.8559178e-06 -2.8559178e-06 -2.8559178e-06) to (6.4097751 6.4097751 6.4097751) with tilt (-1.939285e-14 2.0731259e-15 -6.283886e-15) triclinic box = (-2.8559178e-06 -2.8559178e-06 -2.8559178e-06) to (6.4097751 6.4097751 6.4097751) with tilt (-1.939285e-14 2.0736419e-15 -6.283886e-15) triclinic box = (-2.8559178e-06 -2.8559178e-06 -2.8559178e-06) to (6.4097751 6.4097751 6.4097751) with tilt (-1.939285e-14 2.0736419e-15 -6.2854499e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197964 estimated absolute RMS force accuracy = 1.6087862e-05 estimated relative force accuracy = 1.1172402e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.001880658 -11.449543 620177.39 620177.36 620177.34 -0.00082975334 0.035756728 -0.019504882 -11.449543 620177.39 620177.36 620177.34 -0.00082975334 0.035756728 -0.019504882 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8566284e-06 -2.8559178e-06 -2.8559178e-06) to (6.41137 6.4097751 6.4097751) with tilt (-1.939285e-14 2.0736419e-15 -6.2854499e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8559178e-06) to (6.41137 6.41137 6.4097751) with tilt (-1.939285e-14 2.0736419e-15 -6.2854499e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.939285e-14 2.0736419e-15 -6.2854499e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0736419e-15 -6.2854499e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0741579e-15 -6.2854499e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0741579e-15 -6.2870139e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197707 estimated absolute RMS force accuracy = 1.6086669e-05 estimated relative force accuracy = 1.1171573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1127 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0.0018887894 -11.447147 618941.78 618941.77 618941.76 -0.005229032 0.016263185 -0.01261406 -11.447147 618941.78 618941.77 618941.76 -0.005229032 0.016263185 -0.01261406 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 618941.76887361321133 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0741579e-15 -6.2870139e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0741579e-15 -6.2870139e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0741579e-15 -6.2870139e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0741579e-15 -6.2870139e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0741579e-15 -6.2870139e-15) triclinic box = (-2.8566284e-06 -2.8566284e-06 -2.8566284e-06) to (6.41137 6.41137 6.41137) with tilt (-1.9397675e-14 2.0741579e-15 -6.2870139e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197707 estimated absolute RMS force accuracy = 1.6086669e-05 estimated relative force accuracy = 1.1171573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1127 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1127 0 -11.447147 618941.78 618941.77 618941.76 -0.0052290322 0.016263185 -0.012614061 -11.447147 618941.78 618941.77 618941.76 -0.0052290322 0.016263185 -0.012614061 1129 0 -11.447147 618941.55 618941.54 618941.53 0.016855792 -0.0043942562 -0.013155047 -11.447147 618941.55 618941.54 618941.53 0.016855792 -0.0043942562 -0.013155047 Loop time of 0.0373516 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.4471465630952 -11.4471470810195 -11.4471470810195 Force two-norm initial, final = 176.34093 176.34087 Force max component initial, final = 101.81049 101.81045 Final line search alpha, max atom move = 7.4937242e-12 7.6293945e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032183 | 0.032183 | 0.032183 | 0.0 | 86.16 Bond | 9.536e-06 | 9.536e-06 | 9.536e-06 | 0.0 | 0.03 Kspace | 0.00015009 | 0.00015009 | 0.00015009 | 0.0 | 0.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021235 | 0.0021235 | 0.0021235 | 0.0 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.711e-06 | 5.711e-06 | 5.711e-06 | 0.0 | 0.02 Other | | 0.00288 | | | 7.71 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197707 estimated absolute RMS force accuracy = 1.6086668e-05 estimated relative force accuracy = 1.1171573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1129 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.0018885932 -11.447147 618941.5 618941.49 618941.48 0.01684753 -0.0044023378 -0.013162823 -11.447147 618941.5 618941.49 618941.48 0.01684753 -0.0044023378 -0.013162823 1155 0.0017484016 -11.447148 618941.8 618941.79 618941.79 0.009018598 -0.0064291152 0.010849086 -11.447148 618941.8 618941.79 618941.79 0.009018598 -0.0064291152 0.010849086 Loop time of 0.0296505 on 1 procs for 26 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.4471470810288 -11.4471478857259 -11.4471476226806 Force two-norm initial, final = 0.011012663 0.0099951219 Force max component initial, final = 0.0018885932 0.0017484016 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027488 | 0.027488 | 0.027488 | 0.0 | 92.71 Bond | 6.342e-06 | 6.342e-06 | 6.342e-06 | 0.0 | 0.02 Kspace | 0.00013284 | 0.00013284 | 0.00013284 | 0.0 | 0.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 6.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001691 | | | 0.57 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 55 =========================== Changing box ... triclinic box = (-2.9202178e-06 -2.9348922e-06 -2.9348922e-06) to (6.3793132 6.4113701 6.4113701) with tilt (-2.0722119e-14 6.1850019e-15 -9.4790208e-15) triclinic box = (-2.9202178e-06 -2.9202178e-06 -2.9348922e-06) to (6.3793132 6.3793132 6.4113701) with tilt (-2.0722119e-14 6.1850019e-15 -9.4790208e-15) triclinic box = (-2.9202178e-06 -2.9202178e-06 -2.9202177e-06) to (6.3793132 6.3793132 6.3793132) with tilt (-2.0722119e-14 6.1850019e-15 -9.4790208e-15) triclinic box = (-2.9202178e-06 -2.9202178e-06 -2.9202177e-06) to (6.3793132 6.3793132 6.3793132) with tilt (-2.0618508e-14 6.1850019e-15 -9.4790208e-15) triclinic box = (-2.9202178e-06 -2.9202178e-06 -2.9202177e-06) to (6.3793132 6.3793132 6.3793132) with tilt (-2.0618508e-14 6.1540769e-15 -9.4790208e-15) triclinic box = (-2.9202178e-06 -2.9202178e-06 -2.9202177e-06) to (6.3793132 6.3793132 6.3793132) with tilt (-2.0618508e-14 6.1540769e-15 -9.4316257e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202871 estimated absolute RMS force accuracy = 1.611087e-05 estimated relative force accuracy = 1.118838e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0015954857 -11.495265 644280.31 644280.31 644280.34 0.011742154 -0.0023518187 -0.013387776 -11.495265 644280.31 644280.31 644280.34 0.011742154 -0.0023518187 -0.013387776 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9209515e-06 -2.9202178e-06 -2.9202177e-06) to (6.3809161 6.3793132 6.3793132) with tilt (-2.0618508e-14 6.1540769e-15 -9.4316257e-15) triclinic box = (-2.9209515e-06 -2.9209515e-06 -2.9202177e-06) to (6.3809161 6.3809161 6.3793132) with tilt (-2.0618508e-14 6.1540769e-15 -9.4316257e-15) triclinic box = (-2.9209515e-06 -2.9209515e-06 -2.9209515e-06) to (6.3809161 6.3809161 6.3809161) with tilt (-2.0618508e-14 6.1540769e-15 -9.4316257e-15) triclinic box = (-2.9209515e-06 -2.9209515e-06 -2.9209515e-06) to (6.3809161 6.3809161 6.3809161) with tilt (-2.0623689e-14 6.1540769e-15 -9.4316257e-15) triclinic box = (-2.9209515e-06 -2.9209515e-06 -2.9209515e-06) to (6.3809161 6.3809161 6.3809161) with tilt (-2.0623689e-14 6.1556231e-15 -9.4316257e-15) triclinic box = (-2.9209515e-06 -2.9209515e-06 -2.9209515e-06) to (6.3809161 6.3809161 6.3809161) with tilt (-2.0623689e-14 6.1556231e-15 -9.4339955e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202613 estimated absolute RMS force accuracy = 1.610965e-05 estimated relative force accuracy = 1.1187533e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016026838 -11.49285 642992.4 642992.41 642992.36 0.022673261 0.013685587 -0.0068755661 -11.49285 642992.4 642992.41 642992.36 0.022673261 0.013685587 -0.0068755661 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9216852e-06 -2.9209515e-06 -2.9209515e-06) to (6.3825189 6.3809161 6.3809161) with tilt (-2.0623689e-14 6.1556231e-15 -9.4339955e-15) triclinic box = (-2.9216852e-06 -2.9216852e-06 -2.9209515e-06) to (6.3825189 6.3825189 6.3809161) with tilt (-2.0623689e-14 6.1556231e-15 -9.4339955e-15) triclinic box = (-2.9216852e-06 -2.9216852e-06 -2.9216852e-06) to (6.3825189 6.3825189 6.3825189) with tilt (-2.0623689e-14 6.1556231e-15 -9.4339955e-15) triclinic box = (-2.9216852e-06 -2.9216852e-06 -2.9216852e-06) to (6.3825189 6.3825189 6.3825189) with tilt (-2.0628869e-14 6.1556231e-15 -9.4339955e-15) triclinic box = (-2.9216852e-06 -2.9216852e-06 -2.9216852e-06) to (6.3825189 6.3825189 6.3825189) with tilt (-2.0628869e-14 6.1571694e-15 -9.4339955e-15) triclinic box = (-2.9216852e-06 -2.9216852e-06 -2.9216852e-06) to (6.3825189 6.3825189 6.3825189) with tilt (-2.0628869e-14 6.1571694e-15 -9.4363653e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202354 estimated absolute RMS force accuracy = 1.610843e-05 estimated relative force accuracy = 1.1186686e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016114895 -11.490444 641702.54 641702.52 641702.56 -0.012773723 0.00071607425 0.005766584 -11.490444 641702.54 641702.52 641702.56 -0.012773723 0.00071607425 0.005766584 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34444 Ave neighs/atom = 1722.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9224189e-06 -2.9216852e-06 -2.9216852e-06) to (6.3841218 6.3825189 6.3825189) with tilt (-2.0628869e-14 6.1571694e-15 -9.4363653e-15) triclinic box = (-2.9224189e-06 -2.9224189e-06 -2.9216852e-06) to (6.3841218 6.3841218 6.3825189) with tilt (-2.0628869e-14 6.1571694e-15 -9.4363653e-15) triclinic box = (-2.9224189e-06 -2.9224189e-06 -2.9224189e-06) to (6.3841218 6.3841218 6.3841218) with tilt (-2.0628869e-14 6.1571694e-15 -9.4363653e-15) triclinic box = (-2.9224189e-06 -2.9224189e-06 -2.9224189e-06) to (6.3841218 6.3841218 6.3841218) with tilt (-2.063405e-14 6.1571694e-15 -9.4363653e-15) triclinic box = (-2.9224189e-06 -2.9224189e-06 -2.9224189e-06) to (6.3841218 6.3841218 6.3841218) with tilt (-2.063405e-14 6.1587156e-15 -9.4363653e-15) triclinic box = (-2.9224189e-06 -2.9224189e-06 -2.9224189e-06) to (6.3841218 6.3841218 6.3841218) with tilt (-2.063405e-14 6.1587156e-15 -9.438735e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18202095 estimated absolute RMS force accuracy = 1.6107211e-05 estimated relative force accuracy = 1.1185839e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.001618146 -11.488036 640414.8 640414.81 640414.8 -0.0030295531 -0.0020128031 0.0051729247 -11.488036 640414.8 640414.81 640414.8 -0.0030295531 -0.0020128031 0.0051729247 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9231527e-06 -2.9224189e-06 -2.9224189e-06) to (6.3857246 6.3841218 6.3841218) with tilt (-2.063405e-14 6.1587156e-15 -9.438735e-15) triclinic box = (-2.9231527e-06 -2.9231526e-06 -2.9224189e-06) to (6.3857246 6.3857246 6.3841218) with tilt (-2.063405e-14 6.1587156e-15 -9.438735e-15) triclinic box = (-2.9231527e-06 -2.9231526e-06 -2.9231526e-06) to (6.3857246 6.3857246 6.3857246) with tilt (-2.063405e-14 6.1587156e-15 -9.438735e-15) triclinic box = (-2.9231527e-06 -2.9231526e-06 -2.9231526e-06) to (6.3857246 6.3857246 6.3857246) with tilt (-2.063923e-14 6.1587156e-15 -9.438735e-15) triclinic box = (-2.9231527e-06 -2.9231526e-06 -2.9231526e-06) to (6.3857246 6.3857246 6.3857246) with tilt (-2.063923e-14 6.1602619e-15 -9.438735e-15) triclinic box = (-2.9231527e-06 -2.9231526e-06 -2.9231526e-06) to (6.3857246 6.3857246 6.3857246) with tilt (-2.063923e-14 6.1602619e-15 -9.4411048e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18201837 estimated absolute RMS force accuracy = 1.6105994e-05 estimated relative force accuracy = 1.1184994e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016257024 -11.485628 639130.39 639130.36 639130.38 -0.0087294599 0.0098630166 -0.0025312475 -11.485628 639130.39 639130.36 639130.38 -0.0087294599 0.0098630166 -0.0025312475 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9238864e-06 -2.9231526e-06 -2.9231526e-06) to (6.3873274 6.3857246 6.3857246) with tilt (-2.063923e-14 6.1602619e-15 -9.4411048e-15) triclinic box = (-2.9238864e-06 -2.9238864e-06 -2.9231526e-06) to (6.3873274 6.3873274 6.3857246) with tilt (-2.063923e-14 6.1602619e-15 -9.4411048e-15) triclinic box = (-2.9238864e-06 -2.9238864e-06 -2.9238864e-06) to (6.3873274 6.3873274 6.3873274) with tilt (-2.063923e-14 6.1602619e-15 -9.4411048e-15) triclinic box = (-2.9238864e-06 -2.9238864e-06 -2.9238864e-06) to (6.3873274 6.3873274 6.3873274) with tilt (-2.0644411e-14 6.1602619e-15 -9.4411048e-15) triclinic box = (-2.9238864e-06 -2.9238864e-06 -2.9238864e-06) to (6.3873274 6.3873274 6.3873274) with tilt (-2.0644411e-14 6.1618081e-15 -9.4411048e-15) triclinic box = (-2.9238864e-06 -2.9238864e-06 -2.9238864e-06) to (6.3873274 6.3873274 6.3873274) with tilt (-2.0644411e-14 6.1618081e-15 -9.4434745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18201578 estimated absolute RMS force accuracy = 1.6104778e-05 estimated relative force accuracy = 1.1184149e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016347444 -11.483229 637848 637847.97 637847.94 0.013229043 0.016712972 0.00064017184 -11.483229 637848 637847.97 637847.94 0.013229043 0.016712972 0.00064017184 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9246201e-06 -2.9238864e-06 -2.9238864e-06) to (6.3889303 6.3873274 6.3873274) with tilt (-2.0644411e-14 6.1618081e-15 -9.4434745e-15) triclinic box = (-2.9246201e-06 -2.9246201e-06 -2.9238864e-06) to (6.3889303 6.3889303 6.3873274) with tilt (-2.0644411e-14 6.1618081e-15 -9.4434745e-15) triclinic box = (-2.9246201e-06 -2.9246201e-06 -2.9246201e-06) to (6.3889303 6.3889303 6.3889303) with tilt (-2.0644411e-14 6.1618081e-15 -9.4434745e-15) triclinic box = (-2.9246201e-06 -2.9246201e-06 -2.9246201e-06) to (6.3889303 6.3889303 6.3889303) with tilt (-2.0649591e-14 6.1618081e-15 -9.4434745e-15) triclinic box = (-2.9246201e-06 -2.9246201e-06 -2.9246201e-06) to (6.3889303 6.3889303 6.3889303) with tilt (-2.0649591e-14 6.1633544e-15 -9.4434745e-15) triclinic box = (-2.9246201e-06 -2.9246201e-06 -2.9246201e-06) to (6.3889303 6.3889303 6.3889303) with tilt (-2.0649591e-14 6.1633544e-15 -9.4458443e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1820132 estimated absolute RMS force accuracy = 1.6103563e-05 estimated relative force accuracy = 1.1183305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016399358 -11.480811 636571.87 636571.83 636571.85 -0.0014101709 0.0059144429 0.02831799 -11.480811 636571.87 636571.83 636571.85 -0.0014101709 0.0059144429 0.02831799 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9253538e-06 -2.9246201e-06 -2.9246201e-06) to (6.3905331 6.3889303 6.3889303) with tilt (-2.0649591e-14 6.1633544e-15 -9.4458443e-15) triclinic box = (-2.9253538e-06 -2.9253538e-06 -2.9246201e-06) to (6.3905331 6.3905331 6.3889303) with tilt (-2.0649591e-14 6.1633544e-15 -9.4458443e-15) triclinic box = (-2.9253538e-06 -2.9253538e-06 -2.9253538e-06) to (6.3905331 6.3905331 6.3905331) with tilt (-2.0649591e-14 6.1633544e-15 -9.4458443e-15) triclinic box = (-2.9253538e-06 -2.9253538e-06 -2.9253538e-06) to (6.3905331 6.3905331 6.3905331) with tilt (-2.0654772e-14 6.1633544e-15 -9.4458443e-15) triclinic box = (-2.9253538e-06 -2.9253538e-06 -2.9253538e-06) to (6.3905331 6.3905331 6.3905331) with tilt (-2.0654772e-14 6.1649006e-15 -9.4458443e-15) triclinic box = (-2.9253538e-06 -2.9253538e-06 -2.9253538e-06) to (6.3905331 6.3905331 6.3905331) with tilt (-2.0654772e-14 6.1649006e-15 -9.448214e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18201061 estimated absolute RMS force accuracy = 1.6102349e-05 estimated relative force accuracy = 1.1182462e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016479792 -11.478409 635294.57 635294.6 635294.62 -0.0058054771 -0.014828917 0.0080870645 -11.478409 635294.57 635294.6 635294.62 -0.0058054771 -0.014828917 0.0080870645 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34252 ave 34252 max 34252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34252 Ave neighs/atom = 1712.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9260875e-06 -2.9253538e-06 -2.9253538e-06) to (6.392136 6.3905331 6.3905331) with tilt (-2.0654772e-14 6.1649006e-15 -9.448214e-15) triclinic box = (-2.9260875e-06 -2.9260875e-06 -2.9253538e-06) to (6.392136 6.392136 6.3905331) with tilt (-2.0654772e-14 6.1649006e-15 -9.448214e-15) triclinic box = (-2.9260875e-06 -2.9260875e-06 -2.9260875e-06) to (6.392136 6.392136 6.392136) with tilt (-2.0654772e-14 6.1649006e-15 -9.448214e-15) triclinic box = (-2.9260875e-06 -2.9260875e-06 -2.9260875e-06) to (6.392136 6.392136 6.392136) with tilt (-2.0659952e-14 6.1649006e-15 -9.448214e-15) triclinic box = (-2.9260875e-06 -2.9260875e-06 -2.9260875e-06) to (6.392136 6.392136 6.392136) with tilt (-2.0659952e-14 6.1664469e-15 -9.448214e-15) triclinic box = (-2.9260875e-06 -2.9260875e-06 -2.9260875e-06) to (6.392136 6.392136 6.392136) with tilt (-2.0659952e-14 6.1664469e-15 -9.4505838e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18200803 estimated absolute RMS force accuracy = 1.6101136e-05 estimated relative force accuracy = 1.118162e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016561508 -11.475999 634020.95 634020.9 634020.95 0.0018098866 0.0072353093 0.0054876384 -11.475999 634020.95 634020.9 634020.95 0.0018098866 0.0072353093 0.0054876384 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9268213e-06 -2.9260875e-06 -2.9260875e-06) to (6.3937388 6.392136 6.392136) with tilt (-2.0659952e-14 6.1664469e-15 -9.4505838e-15) triclinic box = (-2.9268213e-06 -2.9268213e-06 -2.9260875e-06) to (6.3937388 6.3937388 6.392136) with tilt (-2.0659952e-14 6.1664469e-15 -9.4505838e-15) triclinic box = (-2.9268213e-06 -2.9268213e-06 -2.9268213e-06) to (6.3937388 6.3937388 6.3937388) with tilt (-2.0659952e-14 6.1664469e-15 -9.4505838e-15) triclinic box = (-2.9268213e-06 -2.9268213e-06 -2.9268213e-06) to (6.3937388 6.3937388 6.3937388) with tilt (-2.0665133e-14 6.1664469e-15 -9.4505838e-15) triclinic box = (-2.9268213e-06 -2.9268213e-06 -2.9268213e-06) to (6.3937388 6.3937388 6.3937388) with tilt (-2.0665133e-14 6.1679931e-15 -9.4505838e-15) triclinic box = (-2.9268213e-06 -2.9268213e-06 -2.9268213e-06) to (6.3937388 6.3937388 6.3937388) with tilt (-2.0665133e-14 6.1679931e-15 -9.4529535e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18200545 estimated absolute RMS force accuracy = 1.6099924e-05 estimated relative force accuracy = 1.1180778e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016638515 -11.473595 632750 632749.99 632750.03 0.0011828229 0.0041443233 0.0037274496 -11.473595 632750 632749.99 632750.03 0.0011828229 0.0041443233 0.0037274496 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.927555e-06 -2.9268213e-06 -2.9268213e-06) to (6.3953417 6.3937388 6.3937388) with tilt (-2.0665133e-14 6.1679931e-15 -9.4529535e-15) triclinic box = (-2.927555e-06 -2.927555e-06 -2.9268213e-06) to (6.3953417 6.3953417 6.3937388) with tilt (-2.0665133e-14 6.1679931e-15 -9.4529535e-15) triclinic box = (-2.927555e-06 -2.927555e-06 -2.927555e-06) to (6.3953417 6.3953417 6.3953417) with tilt (-2.0665133e-14 6.1679931e-15 -9.4529535e-15) triclinic box = (-2.927555e-06 -2.927555e-06 -2.927555e-06) to (6.3953417 6.3953417 6.3953417) with tilt (-2.0670313e-14 6.1679931e-15 -9.4529535e-15) triclinic box = (-2.927555e-06 -2.927555e-06 -2.927555e-06) to (6.3953417 6.3953417 6.3953417) with tilt (-2.0670313e-14 6.1695394e-15 -9.4529535e-15) triclinic box = (-2.927555e-06 -2.927555e-06 -2.927555e-06) to (6.3953417 6.3953417 6.3953417) with tilt (-2.0670313e-14 6.1695394e-15 -9.4553233e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18200286 estimated absolute RMS force accuracy = 1.6098713e-05 estimated relative force accuracy = 1.1179938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016711999 -11.47119 631481.65 631481.65 631481.63 -0.0053916239 -0.015797717 0.040441499 -11.47119 631481.65 631481.65 631481.63 -0.0053916239 -0.015797717 0.040441499 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9282887e-06 -2.927555e-06 -2.927555e-06) to (6.3969445 6.3953417 6.3953417) with tilt (-2.0670313e-14 6.1695394e-15 -9.4553233e-15) triclinic box = (-2.9282887e-06 -2.9282887e-06 -2.927555e-06) to (6.3969445 6.3969445 6.3953417) with tilt (-2.0670313e-14 6.1695394e-15 -9.4553233e-15) triclinic box = (-2.9282887e-06 -2.9282887e-06 -2.9282887e-06) to (6.3969445 6.3969445 6.3969445) with tilt (-2.0670313e-14 6.1695394e-15 -9.4553233e-15) triclinic box = (-2.9282887e-06 -2.9282887e-06 -2.9282887e-06) to (6.3969445 6.3969445 6.3969445) with tilt (-2.0675494e-14 6.1695394e-15 -9.4553233e-15) triclinic box = (-2.9282887e-06 -2.9282887e-06 -2.9282887e-06) to (6.3969445 6.3969445 6.3969445) with tilt (-2.0675494e-14 6.1710856e-15 -9.4553233e-15) triclinic box = (-2.9282887e-06 -2.9282887e-06 -2.9282887e-06) to (6.3969445 6.3969445 6.3969445) with tilt (-2.0675494e-14 6.1710856e-15 -9.4576931e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18200028 estimated absolute RMS force accuracy = 1.6097504e-05 estimated relative force accuracy = 1.1179098e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016790509 -11.468787 630215.28 630215.28 630215.28 -0.013092961 0.0034050567 0.012144658 -11.468787 630215.28 630215.28 630215.28 -0.013092961 0.0034050567 0.012144658 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9290224e-06 -2.9282887e-06 -2.9282887e-06) to (6.3985473 6.3969445 6.3969445) with tilt (-2.0675494e-14 6.1710856e-15 -9.4576931e-15) triclinic box = (-2.9290224e-06 -2.9290224e-06 -2.9282887e-06) to (6.3985473 6.3985473 6.3969445) with tilt (-2.0675494e-14 6.1710856e-15 -9.4576931e-15) triclinic box = (-2.9290224e-06 -2.9290224e-06 -2.9290224e-06) to (6.3985473 6.3985473 6.3985473) with tilt (-2.0675494e-14 6.1710856e-15 -9.4576931e-15) triclinic box = (-2.9290224e-06 -2.9290224e-06 -2.9290224e-06) to (6.3985473 6.3985473 6.3985473) with tilt (-2.0680675e-14 6.1710856e-15 -9.4576931e-15) triclinic box = (-2.9290224e-06 -2.9290224e-06 -2.9290224e-06) to (6.3985473 6.3985473 6.3985473) with tilt (-2.0680675e-14 6.1726319e-15 -9.4576931e-15) triclinic box = (-2.9290224e-06 -2.9290224e-06 -2.9290224e-06) to (6.3985473 6.3985473 6.3985473) with tilt (-2.0680675e-14 6.1726319e-15 -9.4600628e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819977 estimated absolute RMS force accuracy = 1.6096295e-05 estimated relative force accuracy = 1.1178259e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016879165 -11.466385 628951.99 628951.96 628951.95 0.0082036615 0.026798925 -0.0025491376 -11.466385 628951.99 628951.96 628951.95 0.0082036615 0.026798925 -0.0025491376 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9297562e-06 -2.9290224e-06 -2.9290224e-06) to (6.4001502 6.3985473 6.3985473) with tilt (-2.0680675e-14 6.1726319e-15 -9.4600628e-15) triclinic box = (-2.9297562e-06 -2.9297562e-06 -2.9290224e-06) to (6.4001502 6.4001502 6.3985473) with tilt (-2.0680675e-14 6.1726319e-15 -9.4600628e-15) triclinic box = (-2.9297562e-06 -2.9297562e-06 -2.9297561e-06) to (6.4001502 6.4001502 6.4001502) with tilt (-2.0680675e-14 6.1726319e-15 -9.4600628e-15) triclinic box = (-2.9297562e-06 -2.9297562e-06 -2.9297561e-06) to (6.4001502 6.4001502 6.4001502) with tilt (-2.0685855e-14 6.1726319e-15 -9.4600628e-15) triclinic box = (-2.9297562e-06 -2.9297562e-06 -2.9297561e-06) to (6.4001502 6.4001502 6.4001502) with tilt (-2.0685855e-14 6.1741781e-15 -9.4600628e-15) triclinic box = (-2.9297562e-06 -2.9297562e-06 -2.9297561e-06) to (6.4001502 6.4001502 6.4001502) with tilt (-2.0685855e-14 6.1741781e-15 -9.4624326e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18199512 estimated absolute RMS force accuracy = 1.6095088e-05 estimated relative force accuracy = 1.117742e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0016947494 -11.46397 627692.95 627692.98 627692.93 -0.0068367501 0.0048879838 -0.0094258233 -11.46397 627692.95 627692.98 627692.93 -0.0068367501 0.0048879838 -0.0094258233 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9304899e-06 -2.9297562e-06 -2.9297561e-06) to (6.401753 6.4001502 6.4001502) with tilt (-2.0685855e-14 6.1741781e-15 -9.4624326e-15) triclinic box = (-2.9304899e-06 -2.9304899e-06 -2.9297561e-06) to (6.401753 6.401753 6.4001502) with tilt (-2.0685855e-14 6.1741781e-15 -9.4624326e-15) triclinic box = (-2.9304899e-06 -2.9304899e-06 -2.9304899e-06) to (6.401753 6.401753 6.401753) with tilt (-2.0685855e-14 6.1741781e-15 -9.4624326e-15) triclinic box = (-2.9304899e-06 -2.9304899e-06 -2.9304899e-06) to (6.401753 6.401753 6.401753) with tilt (-2.0691036e-14 6.1741781e-15 -9.4624326e-15) triclinic box = (-2.9304899e-06 -2.9304899e-06 -2.9304899e-06) to (6.401753 6.401753 6.401753) with tilt (-2.0691036e-14 6.1757244e-15 -9.4624326e-15) triclinic box = (-2.9304899e-06 -2.9304899e-06 -2.9304899e-06) to (6.401753 6.401753 6.401753) with tilt (-2.0691036e-14 6.1757244e-15 -9.4648023e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18199254 estimated absolute RMS force accuracy = 1.6093882e-05 estimated relative force accuracy = 1.1176582e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.001702328 -11.461571 626434.27 626434.25 626434.24 0.011044722 0.0074852395 0.017589218 -11.461571 626434.27 626434.25 626434.24 0.011044722 0.0074852395 0.017589218 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9312236e-06 -2.9304899e-06 -2.9304899e-06) to (6.4033559 6.401753 6.401753) with tilt (-2.0691036e-14 6.1757244e-15 -9.4648023e-15) triclinic box = (-2.9312236e-06 -2.9312236e-06 -2.9304899e-06) to (6.4033559 6.4033559 6.401753) with tilt (-2.0691036e-14 6.1757244e-15 -9.4648023e-15) triclinic box = (-2.9312236e-06 -2.9312236e-06 -2.9312236e-06) to (6.4033559 6.4033559 6.4033559) with tilt (-2.0691036e-14 6.1757244e-15 -9.4648023e-15) triclinic box = (-2.9312236e-06 -2.9312236e-06 -2.9312236e-06) to (6.4033559 6.4033559 6.4033559) with tilt (-2.0696216e-14 6.1757244e-15 -9.4648023e-15) triclinic box = (-2.9312236e-06 -2.9312236e-06 -2.9312236e-06) to (6.4033559 6.4033559 6.4033559) with tilt (-2.0696216e-14 6.1772706e-15 -9.4648023e-15) triclinic box = (-2.9312236e-06 -2.9312236e-06 -2.9312236e-06) to (6.4033559 6.4033559 6.4033559) with tilt (-2.0696216e-14 6.1772706e-15 -9.4671721e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18198996 estimated absolute RMS force accuracy = 1.6092677e-05 estimated relative force accuracy = 1.1175746e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017103334 -11.459175 625176.96 625176.97 625177 -0.023595678 0.014784248 0.013781379 -11.459175 625176.96 625176.97 625177 -0.023595678 0.014784248 0.013781379 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34060 ave 34060 max 34060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34060 Ave neighs/atom = 1703 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9319573e-06 -2.9312236e-06 -2.9312236e-06) to (6.4049587 6.4033559 6.4033559) with tilt (-2.0696216e-14 6.1772706e-15 -9.4671721e-15) triclinic box = (-2.9319573e-06 -2.9319573e-06 -2.9312236e-06) to (6.4049587 6.4049587 6.4033559) with tilt (-2.0696216e-14 6.1772706e-15 -9.4671721e-15) triclinic box = (-2.9319573e-06 -2.9319573e-06 -2.9319573e-06) to (6.4049587 6.4049587 6.4049587) with tilt (-2.0696216e-14 6.1772706e-15 -9.4671721e-15) triclinic box = (-2.9319573e-06 -2.9319573e-06 -2.9319573e-06) to (6.4049587 6.4049587 6.4049587) with tilt (-2.0701397e-14 6.1772706e-15 -9.4671721e-15) triclinic box = (-2.9319573e-06 -2.9319573e-06 -2.9319573e-06) to (6.4049587 6.4049587 6.4049587) with tilt (-2.0701397e-14 6.1788169e-15 -9.4671721e-15) triclinic box = (-2.9319573e-06 -2.9319573e-06 -2.9319573e-06) to (6.4049587 6.4049587 6.4049587) with tilt (-2.0701397e-14 6.1788169e-15 -9.4695418e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18198738 estimated absolute RMS force accuracy = 1.6091473e-05 estimated relative force accuracy = 1.117491e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017174521 -11.456763 623926.02 623926.04 623926.07 -0.0043381299 -0.0051287188 -0.00019446096 -11.456763 623926.02 623926.04 623926.07 -0.0043381299 -0.0051287188 -0.00019446096 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9326911e-06 -2.9319573e-06 -2.9319573e-06) to (6.4065615 6.4049587 6.4049587) with tilt (-2.0701397e-14 6.1788169e-15 -9.4695418e-15) triclinic box = (-2.9326911e-06 -2.932691e-06 -2.9319573e-06) to (6.4065615 6.4065615 6.4049587) with tilt (-2.0701397e-14 6.1788169e-15 -9.4695418e-15) triclinic box = (-2.9326911e-06 -2.932691e-06 -2.932691e-06) to (6.4065615 6.4065615 6.4065615) with tilt (-2.0701397e-14 6.1788169e-15 -9.4695418e-15) triclinic box = (-2.9326911e-06 -2.932691e-06 -2.932691e-06) to (6.4065615 6.4065615 6.4065615) with tilt (-2.0706577e-14 6.1788169e-15 -9.4695418e-15) triclinic box = (-2.9326911e-06 -2.932691e-06 -2.932691e-06) to (6.4065615 6.4065615 6.4065615) with tilt (-2.0706577e-14 6.1803631e-15 -9.4695418e-15) triclinic box = (-2.9326911e-06 -2.932691e-06 -2.932691e-06) to (6.4065615 6.4065615 6.4065615) with tilt (-2.0706577e-14 6.1803631e-15 -9.4719116e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819848 estimated absolute RMS force accuracy = 1.609027e-05 estimated relative force accuracy = 1.1174074e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017251126 -11.454358 622675.59 622675.56 622675.54 0.0047124593 0.025288857 0.0095143961 -11.454358 622675.59 622675.56 622675.54 0.0047124593 0.025288857 0.0095143961 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9334248e-06 -2.932691e-06 -2.932691e-06) to (6.4081644 6.4065615 6.4065615) with tilt (-2.0706577e-14 6.1803631e-15 -9.4719116e-15) triclinic box = (-2.9334248e-06 -2.9334248e-06 -2.932691e-06) to (6.4081644 6.4081644 6.4065615) with tilt (-2.0706577e-14 6.1803631e-15 -9.4719116e-15) triclinic box = (-2.9334248e-06 -2.9334248e-06 -2.9334248e-06) to (6.4081644 6.4081644 6.4081644) with tilt (-2.0706577e-14 6.1803631e-15 -9.4719116e-15) triclinic box = (-2.9334248e-06 -2.9334248e-06 -2.9334248e-06) to (6.4081644 6.4081644 6.4081644) with tilt (-2.0711758e-14 6.1803631e-15 -9.4719116e-15) triclinic box = (-2.9334248e-06 -2.9334248e-06 -2.9334248e-06) to (6.4081644 6.4081644 6.4081644) with tilt (-2.0711758e-14 6.1819094e-15 -9.4719116e-15) triclinic box = (-2.9334248e-06 -2.9334248e-06 -2.9334248e-06) to (6.4081644 6.4081644 6.4081644) with tilt (-2.0711758e-14 6.1819094e-15 -9.4742813e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18198223 estimated absolute RMS force accuracy = 1.6089069e-05 estimated relative force accuracy = 1.117324e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017329617 -11.451962 621427.75 621427.73 621427.73 0.0069580544 0.007546109 0.0012735998 -11.451962 621427.75 621427.73 621427.73 0.0069580544 0.007546109 0.0012735998 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9341585e-06 -2.9334248e-06 -2.9334248e-06) to (6.4097672 6.4081644 6.4081644) with tilt (-2.0711758e-14 6.1819094e-15 -9.4742813e-15) triclinic box = (-2.9341585e-06 -2.9341585e-06 -2.9334248e-06) to (6.4097672 6.4097672 6.4081644) with tilt (-2.0711758e-14 6.1819094e-15 -9.4742813e-15) triclinic box = (-2.9341585e-06 -2.9341585e-06 -2.9341585e-06) to (6.4097672 6.4097672 6.4097672) with tilt (-2.0711758e-14 6.1819094e-15 -9.4742813e-15) triclinic box = (-2.9341585e-06 -2.9341585e-06 -2.9341585e-06) to (6.4097672 6.4097672 6.4097672) with tilt (-2.0716938e-14 6.1819094e-15 -9.4742813e-15) triclinic box = (-2.9341585e-06 -2.9341585e-06 -2.9341585e-06) to (6.4097672 6.4097672 6.4097672) with tilt (-2.0716938e-14 6.1834556e-15 -9.4742813e-15) triclinic box = (-2.9341585e-06 -2.9341585e-06 -2.9341585e-06) to (6.4097672 6.4097672 6.4097672) with tilt (-2.0716938e-14 6.1834556e-15 -9.4766511e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197965 estimated absolute RMS force accuracy = 1.6087868e-05 estimated relative force accuracy = 1.1172406e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017404171 -11.449556 620183.62 620183.62 620183.61 0.0071286542 0.015987015 -0.0095816641 -11.449556 620183.62 620183.62 620183.61 0.0071286542 0.015987015 -0.0095816641 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9348922e-06 -2.9341585e-06 -2.9341585e-06) to (6.4113701 6.4097672 6.4097672) with tilt (-2.0716938e-14 6.1834556e-15 -9.4766511e-15) triclinic box = (-2.9348922e-06 -2.9348922e-06 -2.9341585e-06) to (6.4113701 6.4113701 6.4097672) with tilt (-2.0716938e-14 6.1834556e-15 -9.4766511e-15) triclinic box = (-2.9348922e-06 -2.9348922e-06 -2.9348922e-06) to (6.4113701 6.4113701 6.4113701) with tilt (-2.0716938e-14 6.1834556e-15 -9.4766511e-15) triclinic box = (-2.9348922e-06 -2.9348922e-06 -2.9348922e-06) to (6.4113701 6.4113701 6.4113701) with tilt (-2.0722119e-14 6.1834556e-15 -9.4766511e-15) triclinic box = (-2.9348922e-06 -2.9348922e-06 -2.9348922e-06) to (6.4113701 6.4113701 6.4113701) with tilt (-2.0722119e-14 6.1850019e-15 -9.4766511e-15) triclinic box = (-2.9348922e-06 -2.9348922e-06 -2.9348922e-06) to (6.4113701 6.4113701 6.4113701) with tilt (-2.0722119e-14 6.1850019e-15 -9.4790208e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197707 estimated absolute RMS force accuracy = 1.6086668e-05 estimated relative force accuracy = 1.1171573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017482609 -11.447148 618941.8 618941.79 618941.79 0.0090185943 -0.0064289321 0.010849084 -11.447148 618941.8 618941.79 618941.79 0.0090185943 -0.0064289321 0.010849084 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9356259e-06 -2.9348922e-06 -2.9348922e-06) to (6.4129729 6.4113701 6.4113701) with tilt (-2.0722119e-14 6.1850019e-15 -9.4790208e-15) triclinic box = (-2.9356259e-06 -2.9356259e-06 -2.9348922e-06) to (6.4129729 6.4129729 6.4113701) with tilt (-2.0722119e-14 6.1850019e-15 -9.4790208e-15) triclinic box = (-2.9356259e-06 -2.9356259e-06 -2.9356259e-06) to (6.4129729 6.4129729 6.4129729) with tilt (-2.0722119e-14 6.1850019e-15 -9.4790208e-15) triclinic box = (-2.9356259e-06 -2.9356259e-06 -2.9356259e-06) to (6.4129729 6.4129729 6.4129729) with tilt (-2.0727299e-14 6.1850019e-15 -9.4790208e-15) triclinic box = (-2.9356259e-06 -2.9356259e-06 -2.9356259e-06) to (6.4129729 6.4129729 6.4129729) with tilt (-2.0727299e-14 6.1865481e-15 -9.4790208e-15) triclinic box = (-2.9356259e-06 -2.9356259e-06 -2.9356259e-06) to (6.4129729 6.4129729 6.4129729) with tilt (-2.0727299e-14 6.1865481e-15 -9.4813906e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819745 estimated absolute RMS force accuracy = 1.608547e-05 estimated relative force accuracy = 1.1170741e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017562816 -11.444755 617701.65 617701.62 617701.64 0.0030602444 0.022146151 0.011183007 -11.444755 617701.65 617701.62 617701.64 0.0030602444 0.022146151 0.011183007 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9363597e-06 -2.9356259e-06 -2.9356259e-06) to (6.4145758 6.4129729 6.4129729) with tilt (-2.0727299e-14 6.1865481e-15 -9.4813906e-15) triclinic box = (-2.9363597e-06 -2.9363597e-06 -2.9356259e-06) to (6.4145758 6.4145758 6.4129729) with tilt (-2.0727299e-14 6.1865481e-15 -9.4813906e-15) triclinic box = (-2.9363597e-06 -2.9363597e-06 -2.9363597e-06) to (6.4145758 6.4145758 6.4145758) with tilt (-2.0727299e-14 6.1865481e-15 -9.4813906e-15) triclinic box = (-2.9363597e-06 -2.9363597e-06 -2.9363597e-06) to (6.4145758 6.4145758 6.4145758) with tilt (-2.073248e-14 6.1865481e-15 -9.4813906e-15) triclinic box = (-2.9363597e-06 -2.9363597e-06 -2.9363597e-06) to (6.4145758 6.4145758 6.4145758) with tilt (-2.073248e-14 6.1880944e-15 -9.4813906e-15) triclinic box = (-2.9363597e-06 -2.9363597e-06 -2.9363597e-06) to (6.4145758 6.4145758 6.4145758) with tilt (-2.073248e-14 6.1880944e-15 -9.4837604e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197192 estimated absolute RMS force accuracy = 1.6084273e-05 estimated relative force accuracy = 1.1169909e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017634079 -11.442345 616465.29 616465.28 616465.24 -0.010025198 0.012762433 -0.004813663 -11.442345 616465.29 616465.28 616465.24 -0.010025198 0.012762433 -0.004813663 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9370934e-06 -2.9363597e-06 -2.9363597e-06) to (6.4161786 6.4145758 6.4145758) with tilt (-2.073248e-14 6.1880944e-15 -9.4837604e-15) triclinic box = (-2.9370934e-06 -2.9370934e-06 -2.9363597e-06) to (6.4161786 6.4161786 6.4145758) with tilt (-2.073248e-14 6.1880944e-15 -9.4837604e-15) triclinic box = (-2.9370934e-06 -2.9370934e-06 -2.9370934e-06) to (6.4161786 6.4161786 6.4161786) with tilt (-2.073248e-14 6.1880944e-15 -9.4837604e-15) triclinic box = (-2.9370934e-06 -2.9370934e-06 -2.9370934e-06) to (6.4161786 6.4161786 6.4161786) with tilt (-2.073766e-14 6.1880944e-15 -9.4837604e-15) triclinic box = (-2.9370934e-06 -2.9370934e-06 -2.9370934e-06) to (6.4161786 6.4161786 6.4161786) with tilt (-2.073766e-14 6.1896406e-15 -9.4837604e-15) triclinic box = (-2.9370934e-06 -2.9370934e-06 -2.9370934e-06) to (6.4161786 6.4161786 6.4161786) with tilt (-2.073766e-14 6.1896406e-15 -9.4861301e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18196935 estimated absolute RMS force accuracy = 1.6083077e-05 estimated relative force accuracy = 1.1169079e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017711095 -11.43995 615230.52 615230.5 615230.5 0.00016288899 -0.0014952543 0.0080741779 -11.43995 615230.52 615230.5 615230.5 0.00016288899 -0.0014952543 0.0080741779 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9378271e-06 -2.9370934e-06 -2.9370934e-06) to (6.4177814 6.4161786 6.4161786) with tilt (-2.073766e-14 6.1896406e-15 -9.4861301e-15) triclinic box = (-2.9378271e-06 -2.9378271e-06 -2.9370934e-06) to (6.4177814 6.4177814 6.4161786) with tilt (-2.073766e-14 6.1896406e-15 -9.4861301e-15) triclinic box = (-2.9378271e-06 -2.9378271e-06 -2.9378271e-06) to (6.4177814 6.4177814 6.4177814) with tilt (-2.073766e-14 6.1896406e-15 -9.4861301e-15) triclinic box = (-2.9378271e-06 -2.9378271e-06 -2.9378271e-06) to (6.4177814 6.4177814 6.4177814) with tilt (-2.0742841e-14 6.1896406e-15 -9.4861301e-15) triclinic box = (-2.9378271e-06 -2.9378271e-06 -2.9378271e-06) to (6.4177814 6.4177814 6.4177814) with tilt (-2.0742841e-14 6.1911869e-15 -9.4861301e-15) triclinic box = (-2.9378271e-06 -2.9378271e-06 -2.9378271e-06) to (6.4177814 6.4177814 6.4177814) with tilt (-2.0742841e-14 6.1911869e-15 -9.4884999e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18196678 estimated absolute RMS force accuracy = 1.6081882e-05 estimated relative force accuracy = 1.1168249e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017804987 -11.437551 613998.64 613998.62 613998.6 -0.01085947 -0.0081707004 0.0094455897 -11.437551 613998.64 613998.62 613998.6 -0.01085947 -0.0081707004 0.0094455897 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9385608e-06 -2.9378271e-06 -2.9378271e-06) to (6.4193843 6.4177814 6.4177814) with tilt (-2.0742841e-14 6.1911869e-15 -9.4884999e-15) triclinic box = (-2.9385608e-06 -2.9385608e-06 -2.9378271e-06) to (6.4193843 6.4193843 6.4177814) with tilt (-2.0742841e-14 6.1911869e-15 -9.4884999e-15) triclinic box = (-2.9385608e-06 -2.9385608e-06 -2.9385608e-06) to (6.4193843 6.4193843 6.4193843) with tilt (-2.0742841e-14 6.1911869e-15 -9.4884999e-15) triclinic box = (-2.9385608e-06 -2.9385608e-06 -2.9385608e-06) to (6.4193843 6.4193843 6.4193843) with tilt (-2.0748021e-14 6.1911869e-15 -9.4884999e-15) triclinic box = (-2.9385608e-06 -2.9385608e-06 -2.9385608e-06) to (6.4193843 6.4193843 6.4193843) with tilt (-2.0748021e-14 6.1927331e-15 -9.4884999e-15) triclinic box = (-2.9385608e-06 -2.9385608e-06 -2.9385608e-06) to (6.4193843 6.4193843 6.4193843) with tilt (-2.0748021e-14 6.1927331e-15 -9.4908696e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819642 estimated absolute RMS force accuracy = 1.6080688e-05 estimated relative force accuracy = 1.116742e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017871365 -11.435143 612769.03 612768.98 612768.99 0.016406232 -0.0012325297 0.0086668172 -11.435143 612769.03 612768.98 612768.99 0.016406232 -0.0012325297 0.0086668172 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9392946e-06 -2.9385608e-06 -2.9385608e-06) to (6.4209871 6.4193843 6.4193843) with tilt (-2.0748021e-14 6.1927331e-15 -9.4908696e-15) triclinic box = (-2.9392946e-06 -2.9392946e-06 -2.9385608e-06) to (6.4209871 6.4209871 6.4193843) with tilt (-2.0748021e-14 6.1927331e-15 -9.4908696e-15) triclinic box = (-2.9392946e-06 -2.9392946e-06 -2.9392945e-06) to (6.4209871 6.4209871 6.4209871) with tilt (-2.0748021e-14 6.1927331e-15 -9.4908696e-15) triclinic box = (-2.9392946e-06 -2.9392946e-06 -2.9392945e-06) to (6.4209871 6.4209871 6.4209871) with tilt (-2.0753202e-14 6.1927331e-15 -9.4908696e-15) triclinic box = (-2.9392946e-06 -2.9392946e-06 -2.9392945e-06) to (6.4209871 6.4209871 6.4209871) with tilt (-2.0753202e-14 6.1942794e-15 -9.4908696e-15) triclinic box = (-2.9392946e-06 -2.9392946e-06 -2.9392945e-06) to (6.4209871 6.4209871 6.4209871) with tilt (-2.0753202e-14 6.1942794e-15 -9.4932394e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18196163 estimated absolute RMS force accuracy = 1.6079495e-05 estimated relative force accuracy = 1.1166591e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0017945345 -11.432747 611542.26 611542.23 611542.27 -0.00060908853 0.010825113 0.0047824565 -11.432747 611542.26 611542.23 611542.27 -0.00060908853 0.010825113 0.0047824565 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9400283e-06 -2.9392946e-06 -2.9392945e-06) to (6.42259 6.4209871 6.4209871) with tilt (-2.0753202e-14 6.1942794e-15 -9.4932394e-15) triclinic box = (-2.9400283e-06 -2.9400283e-06 -2.9392945e-06) to (6.42259 6.42259 6.4209871) with tilt (-2.0753202e-14 6.1942794e-15 -9.4932394e-15) triclinic box = (-2.9400283e-06 -2.9400283e-06 -2.9400283e-06) to (6.42259 6.42259 6.42259) with tilt (-2.0753202e-14 6.1942794e-15 -9.4932394e-15) triclinic box = (-2.9400283e-06 -2.9400283e-06 -2.9400283e-06) to (6.42259 6.42259 6.42259) with tilt (-2.0758382e-14 6.1942794e-15 -9.4932394e-15) triclinic box = (-2.9400283e-06 -2.9400283e-06 -2.9400283e-06) to (6.42259 6.42259 6.42259) with tilt (-2.0758382e-14 6.1958256e-15 -9.4932394e-15) triclinic box = (-2.9400283e-06 -2.9400283e-06 -2.9400283e-06) to (6.42259 6.42259 6.42259) with tilt (-2.0758382e-14 6.1958256e-15 -9.4956091e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18195906 estimated absolute RMS force accuracy = 1.6078303e-05 estimated relative force accuracy = 1.1165764e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018034499 -11.430349 610317.96 610317.95 610317.94 -0.0029965155 0.0020449102 -0.0030777794 -11.430349 610317.96 610317.95 610317.94 -0.0029965155 0.0020449102 -0.0030777794 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.940762e-06 -2.9400283e-06 -2.9400283e-06) to (6.4241928 6.42259 6.42259) with tilt (-2.0758382e-14 6.1958256e-15 -9.4956091e-15) triclinic box = (-2.940762e-06 -2.940762e-06 -2.9400283e-06) to (6.4241928 6.4241928 6.42259) with tilt (-2.0758382e-14 6.1958256e-15 -9.4956091e-15) triclinic box = (-2.940762e-06 -2.940762e-06 -2.940762e-06) to (6.4241928 6.4241928 6.4241928) with tilt (-2.0758382e-14 6.1958256e-15 -9.4956091e-15) triclinic box = (-2.940762e-06 -2.940762e-06 -2.940762e-06) to (6.4241928 6.4241928 6.4241928) with tilt (-2.0763563e-14 6.1958256e-15 -9.4956091e-15) triclinic box = (-2.940762e-06 -2.940762e-06 -2.940762e-06) to (6.4241928 6.4241928 6.4241928) with tilt (-2.0763563e-14 6.1973719e-15 -9.4956091e-15) triclinic box = (-2.940762e-06 -2.940762e-06 -2.940762e-06) to (6.4241928 6.4241928 6.4241928) with tilt (-2.0763563e-14 6.1973719e-15 -9.4979789e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18195649 estimated absolute RMS force accuracy = 1.6077112e-05 estimated relative force accuracy = 1.1164937e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.001810349 -11.427943 609097.21 609097.19 609097.21 0.0030763303 0.0073209605 0.0093983768 -11.427943 609097.21 609097.19 609097.21 0.0030763303 0.0073209605 0.0093983768 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9414957e-06 -2.940762e-06 -2.940762e-06) to (6.4257957 6.4241928 6.4241928) with tilt (-2.0763563e-14 6.1973719e-15 -9.4979789e-15) triclinic box = (-2.9414957e-06 -2.9414957e-06 -2.940762e-06) to (6.4257957 6.4257957 6.4241928) with tilt (-2.0763563e-14 6.1973719e-15 -9.4979789e-15) triclinic box = (-2.9414957e-06 -2.9414957e-06 -2.9414957e-06) to (6.4257957 6.4257957 6.4257957) with tilt (-2.0763563e-14 6.1973719e-15 -9.4979789e-15) triclinic box = (-2.9414957e-06 -2.9414957e-06 -2.9414957e-06) to (6.4257957 6.4257957 6.4257957) with tilt (-2.0768744e-14 6.1973719e-15 -9.4979789e-15) triclinic box = (-2.9414957e-06 -2.9414957e-06 -2.9414957e-06) to (6.4257957 6.4257957 6.4257957) with tilt (-2.0768744e-14 6.1989181e-15 -9.4979789e-15) triclinic box = (-2.9414957e-06 -2.9414957e-06 -2.9414957e-06) to (6.4257957 6.4257957 6.4257957) with tilt (-2.0768744e-14 6.1989181e-15 -9.5003486e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18195392 estimated absolute RMS force accuracy = 1.6075923e-05 estimated relative force accuracy = 1.1164111e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018178737 -11.425539 607878.48 607878.5 607878.47 0.018697914 0.01629711 -0.0018299177 -11.425539 607878.48 607878.5 607878.47 0.018697914 0.01629711 -0.0018299177 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9422295e-06 -2.9414957e-06 -2.9414957e-06) to (6.4273985 6.4257957 6.4257957) with tilt (-2.0768744e-14 6.1989181e-15 -9.5003486e-15) triclinic box = (-2.9422295e-06 -2.9422294e-06 -2.9414957e-06) to (6.4273985 6.4273985 6.4257957) with tilt (-2.0768744e-14 6.1989181e-15 -9.5003486e-15) triclinic box = (-2.9422295e-06 -2.9422294e-06 -2.9422294e-06) to (6.4273985 6.4273985 6.4273985) with tilt (-2.0768744e-14 6.1989181e-15 -9.5003486e-15) triclinic box = (-2.9422295e-06 -2.9422294e-06 -2.9422294e-06) to (6.4273985 6.4273985 6.4273985) with tilt (-2.0773924e-14 6.1989181e-15 -9.5003486e-15) triclinic box = (-2.9422295e-06 -2.9422294e-06 -2.9422294e-06) to (6.4273985 6.4273985 6.4273985) with tilt (-2.0773924e-14 6.2004644e-15 -9.5003486e-15) triclinic box = (-2.9422295e-06 -2.9422294e-06 -2.9422294e-06) to (6.4273985 6.4273985 6.4273985) with tilt (-2.0773924e-14 6.2004644e-15 -9.5027184e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18195135 estimated absolute RMS force accuracy = 1.6074734e-05 estimated relative force accuracy = 1.1163285e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018264739 -11.423157 606661.06 606661.03 606661.02 0.00081718906 0.014739869 -0.0052664929 -11.423157 606661.06 606661.03 606661.02 0.00081718906 0.014739869 -0.0052664929 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9429632e-06 -2.9422294e-06 -2.9422294e-06) to (6.4290013 6.4273985 6.4273985) with tilt (-2.0773924e-14 6.2004644e-15 -9.5027184e-15) triclinic box = (-2.9429632e-06 -2.9429632e-06 -2.9422294e-06) to (6.4290013 6.4290013 6.4273985) with tilt (-2.0773924e-14 6.2004644e-15 -9.5027184e-15) triclinic box = (-2.9429632e-06 -2.9429632e-06 -2.9429632e-06) to (6.4290013 6.4290013 6.4290013) with tilt (-2.0773924e-14 6.2004644e-15 -9.5027184e-15) triclinic box = (-2.9429632e-06 -2.9429632e-06 -2.9429632e-06) to (6.4290013 6.4290013 6.4290013) with tilt (-2.0779105e-14 6.2004644e-15 -9.5027184e-15) triclinic box = (-2.9429632e-06 -2.9429632e-06 -2.9429632e-06) to (6.4290013 6.4290013 6.4290013) with tilt (-2.0779105e-14 6.2020106e-15 -9.5027184e-15) triclinic box = (-2.9429632e-06 -2.9429632e-06 -2.9429632e-06) to (6.4290013 6.4290013 6.4290013) with tilt (-2.0779105e-14 6.2020106e-15 -9.5050882e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18194878 estimated absolute RMS force accuracy = 1.6073547e-05 estimated relative force accuracy = 1.1162461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018339146 -11.420749 605447.69 605447.72 605447.72 -0.017379851 0.022393128 0.0071905958 -11.420749 605447.69 605447.72 605447.72 -0.017379851 0.022393128 0.0071905958 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9436969e-06 -2.9429632e-06 -2.9429632e-06) to (6.4306042 6.4290013 6.4290013) with tilt (-2.0779105e-14 6.2020106e-15 -9.5050882e-15) triclinic box = (-2.9436969e-06 -2.9436969e-06 -2.9429632e-06) to (6.4306042 6.4306042 6.4290013) with tilt (-2.0779105e-14 6.2020106e-15 -9.5050882e-15) triclinic box = (-2.9436969e-06 -2.9436969e-06 -2.9436969e-06) to (6.4306042 6.4306042 6.4306042) with tilt (-2.0779105e-14 6.2020106e-15 -9.5050882e-15) triclinic box = (-2.9436969e-06 -2.9436969e-06 -2.9436969e-06) to (6.4306042 6.4306042 6.4306042) with tilt (-2.0784285e-14 6.2020106e-15 -9.5050882e-15) triclinic box = (-2.9436969e-06 -2.9436969e-06 -2.9436969e-06) to (6.4306042 6.4306042 6.4306042) with tilt (-2.0784285e-14 6.2035569e-15 -9.5050882e-15) triclinic box = (-2.9436969e-06 -2.9436969e-06 -2.9436969e-06) to (6.4306042 6.4306042 6.4306042) with tilt (-2.0784285e-14 6.2035569e-15 -9.5074579e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18194621 estimated absolute RMS force accuracy = 1.6072361e-05 estimated relative force accuracy = 1.1161637e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018415788 -11.418344 604237.12 604237.12 604237.13 7.303658e-05 -0.015847956 0.019979351 -11.418344 604237.12 604237.12 604237.13 7.303658e-05 -0.015847956 0.019979351 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9444306e-06 -2.9436969e-06 -2.9436969e-06) to (6.432207 6.4306042 6.4306042) with tilt (-2.0784285e-14 6.2035569e-15 -9.5074579e-15) triclinic box = (-2.9444306e-06 -2.9444306e-06 -2.9436969e-06) to (6.432207 6.432207 6.4306042) with tilt (-2.0784285e-14 6.2035569e-15 -9.5074579e-15) triclinic box = (-2.9444306e-06 -2.9444306e-06 -2.9444306e-06) to (6.432207 6.432207 6.432207) with tilt (-2.0784285e-14 6.2035569e-15 -9.5074579e-15) triclinic box = (-2.9444306e-06 -2.9444306e-06 -2.9444306e-06) to (6.432207 6.432207 6.432207) with tilt (-2.0789466e-14 6.2035569e-15 -9.5074579e-15) triclinic box = (-2.9444306e-06 -2.9444306e-06 -2.9444306e-06) to (6.432207 6.432207 6.432207) with tilt (-2.0789466e-14 6.2051031e-15 -9.5074579e-15) triclinic box = (-2.9444306e-06 -2.9444306e-06 -2.9444306e-06) to (6.432207 6.432207 6.432207) with tilt (-2.0789466e-14 6.2051031e-15 -9.5098277e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18194364 estimated absolute RMS force accuracy = 1.6071176e-05 estimated relative force accuracy = 1.1160814e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.001848443 -11.415954 603027.46 603027.45 603027.44 0.0032320319 0.011453409 0.0003050668 -11.415954 603027.46 603027.45 603027.44 0.0032320319 0.011453409 0.0003050668 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9451643e-06 -2.9444306e-06 -2.9444306e-06) to (6.4338099 6.432207 6.432207) with tilt (-2.0789466e-14 6.2051031e-15 -9.5098277e-15) triclinic box = (-2.9451643e-06 -2.9451643e-06 -2.9444306e-06) to (6.4338099 6.4338099 6.432207) with tilt (-2.0789466e-14 6.2051031e-15 -9.5098277e-15) triclinic box = (-2.9451643e-06 -2.9451643e-06 -2.9451643e-06) to (6.4338099 6.4338099 6.4338099) with tilt (-2.0789466e-14 6.2051031e-15 -9.5098277e-15) triclinic box = (-2.9451643e-06 -2.9451643e-06 -2.9451643e-06) to (6.4338099 6.4338099 6.4338099) with tilt (-2.0794646e-14 6.2051031e-15 -9.5098277e-15) triclinic box = (-2.9451643e-06 -2.9451643e-06 -2.9451643e-06) to (6.4338099 6.4338099 6.4338099) with tilt (-2.0794646e-14 6.2066494e-15 -9.5098277e-15) triclinic box = (-2.9451643e-06 -2.9451643e-06 -2.9451643e-06) to (6.4338099 6.4338099 6.4338099) with tilt (-2.0794646e-14 6.2066494e-15 -9.5121974e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18194107 estimated absolute RMS force accuracy = 1.6069992e-05 estimated relative force accuracy = 1.1159992e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018570335 -11.413556 601821.63 601821.63 601821.62 0.01311854 0.010896579 -0.001535045 -11.413556 601821.63 601821.63 601821.62 0.01311854 0.010896579 -0.001535045 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9458981e-06 -2.9451643e-06 -2.9451643e-06) to (6.4354127 6.4338099 6.4338099) with tilt (-2.0794646e-14 6.2066494e-15 -9.5121974e-15) triclinic box = (-2.9458981e-06 -2.9458981e-06 -2.9451643e-06) to (6.4354127 6.4354127 6.4338099) with tilt (-2.0794646e-14 6.2066494e-15 -9.5121974e-15) triclinic box = (-2.9458981e-06 -2.9458981e-06 -2.9458981e-06) to (6.4354127 6.4354127 6.4354127) with tilt (-2.0794646e-14 6.2066494e-15 -9.5121974e-15) triclinic box = (-2.9458981e-06 -2.9458981e-06 -2.9458981e-06) to (6.4354127 6.4354127 6.4354127) with tilt (-2.0799827e-14 6.2066494e-15 -9.5121974e-15) triclinic box = (-2.9458981e-06 -2.9458981e-06 -2.9458981e-06) to (6.4354127 6.4354127 6.4354127) with tilt (-2.0799827e-14 6.2081956e-15 -9.5121974e-15) triclinic box = (-2.9458981e-06 -2.9458981e-06 -2.9458981e-06) to (6.4354127 6.4354127 6.4354127) with tilt (-2.0799827e-14 6.2081956e-15 -9.5145672e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819385 estimated absolute RMS force accuracy = 1.6068809e-05 estimated relative force accuracy = 1.115917e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018645782 -11.411156 600618.15 600618.15 600618.14 0.00042192632 -0.0032181637 0.0046123866 -11.411156 600618.15 600618.15 600618.14 0.00042192632 -0.0032181637 0.0046123866 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9466318e-06 -2.9458981e-06 -2.9458981e-06) to (6.4370156 6.4354127 6.4354127) with tilt (-2.0799827e-14 6.2081956e-15 -9.5145672e-15) triclinic box = (-2.9466318e-06 -2.9466318e-06 -2.9458981e-06) to (6.4370156 6.4370156 6.4354127) with tilt (-2.0799827e-14 6.2081956e-15 -9.5145672e-15) triclinic box = (-2.9466318e-06 -2.9466318e-06 -2.9466318e-06) to (6.4370156 6.4370156 6.4370156) with tilt (-2.0799827e-14 6.2081956e-15 -9.5145672e-15) triclinic box = (-2.9466318e-06 -2.9466318e-06 -2.9466318e-06) to (6.4370156 6.4370156 6.4370156) with tilt (-2.0805007e-14 6.2081956e-15 -9.5145672e-15) triclinic box = (-2.9466318e-06 -2.9466318e-06 -2.9466318e-06) to (6.4370156 6.4370156 6.4370156) with tilt (-2.0805007e-14 6.2097419e-15 -9.5145672e-15) triclinic box = (-2.9466318e-06 -2.9466318e-06 -2.9466318e-06) to (6.4370156 6.4370156 6.4370156) with tilt (-2.0805007e-14 6.2097419e-15 -9.5169369e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18193594 estimated absolute RMS force accuracy = 1.6067627e-05 estimated relative force accuracy = 1.1158349e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018724965 -11.408756 599415.93 599415.95 599415.91 0.012683456 0.0077064061 -0.0094812454 -11.408756 599415.93 599415.95 599415.91 0.012683456 0.0077064061 -0.0094812454 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9473655e-06 -2.9466318e-06 -2.9466318e-06) to (6.4386184 6.4370156 6.4370156) with tilt (-2.0805007e-14 6.2097419e-15 -9.5169369e-15) triclinic box = (-2.9473655e-06 -2.9473655e-06 -2.9466318e-06) to (6.4386184 6.4386184 6.4370156) with tilt (-2.0805007e-14 6.2097419e-15 -9.5169369e-15) triclinic box = (-2.9473655e-06 -2.9473655e-06 -2.9473655e-06) to (6.4386184 6.4386184 6.4386184) with tilt (-2.0805007e-14 6.2097419e-15 -9.5169369e-15) triclinic box = (-2.9473655e-06 -2.9473655e-06 -2.9473655e-06) to (6.4386184 6.4386184 6.4386184) with tilt (-2.0810188e-14 6.2097419e-15 -9.5169369e-15) triclinic box = (-2.9473655e-06 -2.9473655e-06 -2.9473655e-06) to (6.4386184 6.4386184 6.4386184) with tilt (-2.0810188e-14 6.2112881e-15 -9.5169369e-15) triclinic box = (-2.9473655e-06 -2.9473655e-06 -2.9473655e-06) to (6.4386184 6.4386184 6.4386184) with tilt (-2.0810188e-14 6.2112881e-15 -9.5193067e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18193337 estimated absolute RMS force accuracy = 1.6066446e-05 estimated relative force accuracy = 1.1157529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018806597 -11.406362 598217.38 598217.36 598217.37 0.015054721 0.026008745 -0.017357406 -11.406362 598217.38 598217.36 598217.37 0.015054721 0.026008745 -0.017357406 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9480992e-06 -2.9473655e-06 -2.9473655e-06) to (6.4402212 6.4386184 6.4386184) with tilt (-2.0810188e-14 6.2112881e-15 -9.5193067e-15) triclinic box = (-2.9480992e-06 -2.9480992e-06 -2.9473655e-06) to (6.4402212 6.4402212 6.4386184) with tilt (-2.0810188e-14 6.2112881e-15 -9.5193067e-15) triclinic box = (-2.9480992e-06 -2.9480992e-06 -2.9480992e-06) to (6.4402212 6.4402212 6.4402212) with tilt (-2.0810188e-14 6.2112881e-15 -9.5193067e-15) triclinic box = (-2.9480992e-06 -2.9480992e-06 -2.9480992e-06) to (6.4402212 6.4402212 6.4402212) with tilt (-2.0815368e-14 6.2112881e-15 -9.5193067e-15) triclinic box = (-2.9480992e-06 -2.9480992e-06 -2.9480992e-06) to (6.4402212 6.4402212 6.4402212) with tilt (-2.0815368e-14 6.2128344e-15 -9.5193067e-15) triclinic box = (-2.9480992e-06 -2.9480992e-06 -2.9480992e-06) to (6.4402212 6.4402212 6.4402212) with tilt (-2.0815368e-14 6.2128344e-15 -9.5216764e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18193081 estimated absolute RMS force accuracy = 1.6065266e-05 estimated relative force accuracy = 1.115671e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018894087 -11.403966 597021.39 597021.39 597021.36 0.0099878302 -0.0084548502 -0.00050269033 -11.403966 597021.39 597021.39 597021.36 0.0099878302 -0.0084548502 -0.00050269033 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.948833e-06 -2.9480992e-06 -2.9480992e-06) to (6.4418241 6.4402212 6.4402212) with tilt (-2.0815368e-14 6.2128344e-15 -9.5216764e-15) triclinic box = (-2.948833e-06 -2.948833e-06 -2.9480992e-06) to (6.4418241 6.4418241 6.4402212) with tilt (-2.0815368e-14 6.2128344e-15 -9.5216764e-15) triclinic box = (-2.948833e-06 -2.948833e-06 -2.9488329e-06) to (6.4418241 6.4418241 6.4418241) with tilt (-2.0815368e-14 6.2128344e-15 -9.5216764e-15) triclinic box = (-2.948833e-06 -2.948833e-06 -2.9488329e-06) to (6.4418241 6.4418241 6.4418241) with tilt (-2.0820549e-14 6.2128344e-15 -9.5216764e-15) triclinic box = (-2.948833e-06 -2.948833e-06 -2.9488329e-06) to (6.4418241 6.4418241 6.4418241) with tilt (-2.0820549e-14 6.2143806e-15 -9.5216764e-15) triclinic box = (-2.948833e-06 -2.948833e-06 -2.9488329e-06) to (6.4418241 6.4418241 6.4418241) with tilt (-2.0820549e-14 6.2143806e-15 -9.5240462e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192824 estimated absolute RMS force accuracy = 1.6064088e-05 estimated relative force accuracy = 1.1155892e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0018942561 -11.401574 595824.07 595824.04 595824.07 -0.0089639687 -0.013660755 -0.0034216815 -11.401574 595824.07 595824.04 595824.07 -0.0089639687 -0.013660755 -0.0034216815 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9495667e-06 -2.948833e-06 -2.9488329e-06) to (6.4434269 6.4418241 6.4418241) with tilt (-2.0820549e-14 6.2143806e-15 -9.5240462e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9488329e-06) to (6.4434269 6.4434269 6.4418241) with tilt (-2.0820549e-14 6.2143806e-15 -9.5240462e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0820549e-14 6.2143806e-15 -9.5240462e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2143806e-15 -9.5240462e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2159269e-15 -9.5240462e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2159269e-15 -9.526416e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192568 estimated absolute RMS force accuracy = 1.606291e-05 estimated relative force accuracy = 1.1155074e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1155 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0.0019017133 -11.399165 594634.42 594634.4 594634.38 -0.0077125083 0.0049531499 0.00012917042 -11.399165 594634.42 594634.4 594634.38 -0.0077125083 0.0049531499 0.00012917042 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 594634.39791078737471 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2159269e-15 -9.526416e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2159269e-15 -9.526416e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2159269e-15 -9.526416e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2159269e-15 -9.526416e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2159269e-15 -9.526416e-15) triclinic box = (-2.9495667e-06 -2.9495667e-06 -2.9495667e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.0825729e-14 6.2159269e-15 -9.526416e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192568 estimated absolute RMS force accuracy = 1.606291e-05 estimated relative force accuracy = 1.1155074e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1155 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1155 0 -11.399165 594634.42 594634.4 594634.38 -0.0077125077 0.0049531509 0.00012917063 -11.399165 594634.42 594634.4 594634.38 -0.0077125077 0.0049531509 0.00012917063 1157 0 -11.399165 594634.4 594634.37 594634.38 -0.011345626 0.00366951 -0.0047093204 -11.399165 594634.4 594634.37 594634.38 -0.011345626 0.00366951 -0.0047093204 Loop time of 0.040271 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.3991653751619 -11.3991654626301 -11.3991654626301 Force two-norm initial, final = 171.96956 171.96956 Force max component initial, final = 99.286676 99.286673 Final line search alpha, max atom move = 7.684208e-12 7.6293945e-10 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034609 | 0.034609 | 0.034609 | 0.0 | 85.94 Bond | 1.0012e-05 | 1.0012e-05 | 1.0012e-05 | 0.0 | 0.02 Kspace | 0.00016267 | 0.00016267 | 0.00016267 | 0.0 | 0.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023014 | 0.0023014 | 0.0023014 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.185e-06 | 6.185e-06 | 6.185e-06 | 0.0 | 0.02 Other | | 0.003182 | | | 7.90 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192568 estimated absolute RMS force accuracy = 1.606291e-05 estimated relative force accuracy = 1.1155074e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1157 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1157 0.0019018297 -11.399165 594634.35 594634.32 594634.33 -0.011361058 0.0036470371 -0.0047299405 -11.399165 594634.35 594634.32 594634.33 -0.011361058 0.0036470371 -0.0047299405 1183 0.0017654416 -11.399166 594634.67 594634.66 594634.64 -0.017510552 0.0040851866 0.036313407 -11.399166 594634.67 594634.66 594634.64 -0.017510552 0.0040851866 0.036313407 Loop time of 0.0291219 on 1 procs for 26 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.3991654626298 -11.3991660176813 -11.3991656640006 Force two-norm initial, final = 0.011004698 0.0099945625 Force max component initial, final = 0.0019018297 0.0017654416 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026961 | 0.026961 | 0.026961 | 0.0 | 92.58 Bond | 6.359e-06 | 6.359e-06 | 6.359e-06 | 0.0 | 0.02 Kspace | 0.00013334 | 0.00013334 | 0.00013334 | 0.0 | 0.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001853 | 0.001853 | 0.001853 | 0.0 | 6.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001683 | | | 0.58 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 56 =========================== Changing box ... triclinic box = (-2.9446016e-06 -2.9593986e-06 -2.9593986e-06) to (6.4112098 6.4434269 6.4434269) with tilt (-2.1081276e-14 6.378984e-15 -9.5228265e-15) triclinic box = (-2.9446016e-06 -2.9446016e-06 -2.9593986e-06) to (6.4112098 6.4112098 6.4434269) with tilt (-2.1081276e-14 6.378984e-15 -9.5228265e-15) triclinic box = (-2.9446016e-06 -2.9446016e-06 -2.9446016e-06) to (6.4112098 6.4112098 6.4112098) with tilt (-2.1081276e-14 6.378984e-15 -9.5228265e-15) triclinic box = (-2.9446016e-06 -2.9446016e-06 -2.9446016e-06) to (6.4112098 6.4112098 6.4112098) with tilt (-2.097587e-14 6.378984e-15 -9.5228265e-15) triclinic box = (-2.9446016e-06 -2.9446016e-06 -2.9446016e-06) to (6.4112098 6.4112098 6.4112098) with tilt (-2.097587e-14 6.347089e-15 -9.5228265e-15) triclinic box = (-2.9446016e-06 -2.9446016e-06 -2.9446016e-06) to (6.4112098 6.4112098 6.4112098) with tilt (-2.097587e-14 6.347089e-15 -9.4752124e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197733 estimated absolute RMS force accuracy = 1.6086788e-05 estimated relative force accuracy = 1.1171656e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016142389 -11.447389 619066.06 619066.1 619066.1 -0.014364792 0.0064965967 0.010718965 -11.447389 619066.06 619066.1 619066.1 -0.014364792 0.0064965967 0.010718965 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9453414e-06 -2.9446016e-06 -2.9446016e-06) to (6.4128207 6.4112098 6.4112098) with tilt (-2.097587e-14 6.347089e-15 -9.4752124e-15) triclinic box = (-2.9453414e-06 -2.9453414e-06 -2.9446016e-06) to (6.4128207 6.4128207 6.4112098) with tilt (-2.097587e-14 6.347089e-15 -9.4752124e-15) triclinic box = (-2.9453414e-06 -2.9453414e-06 -2.9453414e-06) to (6.4128207 6.4128207 6.4128207) with tilt (-2.097587e-14 6.347089e-15 -9.4752124e-15) triclinic box = (-2.9453414e-06 -2.9453414e-06 -2.9453414e-06) to (6.4128207 6.4128207 6.4128207) with tilt (-2.098114e-14 6.347089e-15 -9.4752124e-15) triclinic box = (-2.9453414e-06 -2.9453414e-06 -2.9453414e-06) to (6.4128207 6.4128207 6.4128207) with tilt (-2.098114e-14 6.3486838e-15 -9.4752124e-15) triclinic box = (-2.9453414e-06 -2.9453414e-06 -2.9453414e-06) to (6.4128207 6.4128207 6.4128207) with tilt (-2.098114e-14 6.3486838e-15 -9.4775931e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197474 estimated absolute RMS force accuracy = 1.6085584e-05 estimated relative force accuracy = 1.117082e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016220009 -11.444982 617819.59 617819.59 617819.6 0.010523834 -0.0054471222 0.016320206 -11.444982 617819.59 617819.59 617819.6 0.010523834 -0.0054471222 0.016320206 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9460813e-06 -2.9453414e-06 -2.9453414e-06) to (6.4144315 6.4128207 6.4128207) with tilt (-2.098114e-14 6.3486838e-15 -9.4775931e-15) triclinic box = (-2.9460813e-06 -2.9460813e-06 -2.9453414e-06) to (6.4144315 6.4144315 6.4128207) with tilt (-2.098114e-14 6.3486838e-15 -9.4775931e-15) triclinic box = (-2.9460813e-06 -2.9460813e-06 -2.9460813e-06) to (6.4144315 6.4144315 6.4144315) with tilt (-2.098114e-14 6.3486838e-15 -9.4775931e-15) triclinic box = (-2.9460813e-06 -2.9460813e-06 -2.9460813e-06) to (6.4144315 6.4144315 6.4144315) with tilt (-2.0986411e-14 6.3486838e-15 -9.4775931e-15) triclinic box = (-2.9460813e-06 -2.9460813e-06 -2.9460813e-06) to (6.4144315 6.4144315 6.4144315) with tilt (-2.0986411e-14 6.3502785e-15 -9.4775931e-15) triclinic box = (-2.9460813e-06 -2.9460813e-06 -2.9460813e-06) to (6.4144315 6.4144315 6.4144315) with tilt (-2.0986411e-14 6.3502785e-15 -9.4799738e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18197215 estimated absolute RMS force accuracy = 1.6084381e-05 estimated relative force accuracy = 1.1169984e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016300325 -11.44256 616576.8 616576.8 616576.83 -1.359292e-05 0.010788897 0.014063433 -11.44256 616576.8 616576.8 616576.83 -1.359292e-05 0.010788897 0.014063433 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33868 ave 33868 max 33868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33868 Ave neighs/atom = 1693.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9468211e-06 -2.9460813e-06 -2.9460813e-06) to (6.4160424 6.4144315 6.4144315) with tilt (-2.0986411e-14 6.3502785e-15 -9.4799738e-15) triclinic box = (-2.9468211e-06 -2.9468211e-06 -2.9460813e-06) to (6.4160424 6.4160424 6.4144315) with tilt (-2.0986411e-14 6.3502785e-15 -9.4799738e-15) triclinic box = (-2.9468211e-06 -2.9468211e-06 -2.9468211e-06) to (6.4160424 6.4160424 6.4160424) with tilt (-2.0986411e-14 6.3502785e-15 -9.4799738e-15) triclinic box = (-2.9468211e-06 -2.9468211e-06 -2.9468211e-06) to (6.4160424 6.4160424 6.4160424) with tilt (-2.0991681e-14 6.3502785e-15 -9.4799738e-15) triclinic box = (-2.9468211e-06 -2.9468211e-06 -2.9468211e-06) to (6.4160424 6.4160424 6.4160424) with tilt (-2.0991681e-14 6.3518733e-15 -9.4799738e-15) triclinic box = (-2.9468211e-06 -2.9468211e-06 -2.9468211e-06) to (6.4160424 6.4160424 6.4160424) with tilt (-2.0991681e-14 6.3518733e-15 -9.4823545e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18196957 estimated absolute RMS force accuracy = 1.6083178e-05 estimated relative force accuracy = 1.1169149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016372153 -11.440155 615335.54 615335.6 615335.56 -0.013730842 0.0064861699 -0.012758906 -11.440155 615335.54 615335.6 615335.56 -0.013730842 0.0064861699 -0.012758906 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.947561e-06 -2.9468211e-06 -2.9468211e-06) to (6.4176532 6.4160424 6.4160424) with tilt (-2.0991681e-14 6.3518733e-15 -9.4823545e-15) triclinic box = (-2.947561e-06 -2.947561e-06 -2.9468211e-06) to (6.4176532 6.4176532 6.4160424) with tilt (-2.0991681e-14 6.3518733e-15 -9.4823545e-15) triclinic box = (-2.947561e-06 -2.947561e-06 -2.947561e-06) to (6.4176532 6.4176532 6.4176532) with tilt (-2.0991681e-14 6.3518733e-15 -9.4823545e-15) triclinic box = (-2.947561e-06 -2.947561e-06 -2.947561e-06) to (6.4176532 6.4176532 6.4176532) with tilt (-2.0996951e-14 6.3518733e-15 -9.4823545e-15) triclinic box = (-2.947561e-06 -2.947561e-06 -2.947561e-06) to (6.4176532 6.4176532 6.4176532) with tilt (-2.0996951e-14 6.353468e-15 -9.4823545e-15) triclinic box = (-2.947561e-06 -2.947561e-06 -2.947561e-06) to (6.4176532 6.4176532 6.4176532) with tilt (-2.0996951e-14 6.353468e-15 -9.4847352e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18196698 estimated absolute RMS force accuracy = 1.6081977e-05 estimated relative force accuracy = 1.1168315e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016460725 -11.437742 614097.49 614097.47 614097.43 -0.019503246 -0.00023097959 -0.0084483301 -11.437742 614097.49 614097.47 614097.43 -0.019503246 -0.00023097959 -0.0084483301 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9483008e-06 -2.947561e-06 -2.947561e-06) to (6.4192641 6.4176532 6.4176532) with tilt (-2.0996951e-14 6.353468e-15 -9.4847352e-15) triclinic box = (-2.9483008e-06 -2.9483008e-06 -2.947561e-06) to (6.4192641 6.4192641 6.4176532) with tilt (-2.0996951e-14 6.353468e-15 -9.4847352e-15) triclinic box = (-2.9483008e-06 -2.9483008e-06 -2.9483008e-06) to (6.4192641 6.4192641 6.4192641) with tilt (-2.0996951e-14 6.353468e-15 -9.4847352e-15) triclinic box = (-2.9483008e-06 -2.9483008e-06 -2.9483008e-06) to (6.4192641 6.4192641 6.4192641) with tilt (-2.1002222e-14 6.353468e-15 -9.4847352e-15) triclinic box = (-2.9483008e-06 -2.9483008e-06 -2.9483008e-06) to (6.4192641 6.4192641 6.4192641) with tilt (-2.1002222e-14 6.3550628e-15 -9.4847352e-15) triclinic box = (-2.9483008e-06 -2.9483008e-06 -2.9483008e-06) to (6.4192641 6.4192641 6.4192641) with tilt (-2.1002222e-14 6.3550628e-15 -9.4871159e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18196439 estimated absolute RMS force accuracy = 1.6080777e-05 estimated relative force accuracy = 1.1167482e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016523223 -11.435322 612861.45 612861.45 612861.43 0.016026245 -0.021638929 0.007978819 -11.435322 612861.45 612861.45 612861.43 0.016026245 -0.021638929 0.007978819 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9490407e-06 -2.9483008e-06 -2.9483008e-06) to (6.4208749 6.4192641 6.4192641) with tilt (-2.1002222e-14 6.3550628e-15 -9.4871159e-15) triclinic box = (-2.9490407e-06 -2.9490407e-06 -2.9483008e-06) to (6.4208749 6.4208749 6.4192641) with tilt (-2.1002222e-14 6.3550628e-15 -9.4871159e-15) triclinic box = (-2.9490407e-06 -2.9490407e-06 -2.9490407e-06) to (6.4208749 6.4208749 6.4208749) with tilt (-2.1002222e-14 6.3550628e-15 -9.4871159e-15) triclinic box = (-2.9490407e-06 -2.9490407e-06 -2.9490407e-06) to (6.4208749 6.4208749 6.4208749) with tilt (-2.1007492e-14 6.3550628e-15 -9.4871159e-15) triclinic box = (-2.9490407e-06 -2.9490407e-06 -2.9490407e-06) to (6.4208749 6.4208749 6.4208749) with tilt (-2.1007492e-14 6.3566575e-15 -9.4871159e-15) triclinic box = (-2.9490407e-06 -2.9490407e-06 -2.9490407e-06) to (6.4208749 6.4208749 6.4208749) with tilt (-2.1007492e-14 6.3566575e-15 -9.4894966e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18196181 estimated absolute RMS force accuracy = 1.6079578e-05 estimated relative force accuracy = 1.1166649e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016600403 -11.432915 611628.35 611628.36 611628.34 0.017466512 0.015058765 -0.0071079276 -11.432915 611628.35 611628.36 611628.34 0.017466512 0.015058765 -0.0071079276 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9497805e-06 -2.9490407e-06 -2.9490407e-06) to (6.4224858 6.4208749 6.4208749) with tilt (-2.1007492e-14 6.3566575e-15 -9.4894966e-15) triclinic box = (-2.9497805e-06 -2.9497805e-06 -2.9490407e-06) to (6.4224858 6.4224858 6.4208749) with tilt (-2.1007492e-14 6.3566575e-15 -9.4894966e-15) triclinic box = (-2.9497805e-06 -2.9497805e-06 -2.9497805e-06) to (6.4224858 6.4224858 6.4224858) with tilt (-2.1007492e-14 6.3566575e-15 -9.4894966e-15) triclinic box = (-2.9497805e-06 -2.9497805e-06 -2.9497805e-06) to (6.4224858 6.4224858 6.4224858) with tilt (-2.1012762e-14 6.3566575e-15 -9.4894966e-15) triclinic box = (-2.9497805e-06 -2.9497805e-06 -2.9497805e-06) to (6.4224858 6.4224858 6.4224858) with tilt (-2.1012762e-14 6.3582523e-15 -9.4894966e-15) triclinic box = (-2.9497805e-06 -2.9497805e-06 -2.9497805e-06) to (6.4224858 6.4224858 6.4224858) with tilt (-2.1012762e-14 6.3582523e-15 -9.4918773e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18195922 estimated absolute RMS force accuracy = 1.6078381e-05 estimated relative force accuracy = 1.1165817e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016688782 -11.430504 610397.77 610397.78 610397.76 -0.0045707212 -0.00087840745 0.0066761072 -11.430504 610397.77 610397.78 610397.76 -0.0045707212 -0.00087840745 0.0066761072 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9505204e-06 -2.9497805e-06 -2.9497805e-06) to (6.4240967 6.4224858 6.4224858) with tilt (-2.1012762e-14 6.3582523e-15 -9.4918773e-15) triclinic box = (-2.9505204e-06 -2.9505204e-06 -2.9497805e-06) to (6.4240967 6.4240967 6.4224858) with tilt (-2.1012762e-14 6.3582523e-15 -9.4918773e-15) triclinic box = (-2.9505204e-06 -2.9505204e-06 -2.9505204e-06) to (6.4240967 6.4240967 6.4240967) with tilt (-2.1012762e-14 6.3582523e-15 -9.4918773e-15) triclinic box = (-2.9505204e-06 -2.9505204e-06 -2.9505204e-06) to (6.4240967 6.4240967 6.4240967) with tilt (-2.1018032e-14 6.3582523e-15 -9.4918773e-15) triclinic box = (-2.9505204e-06 -2.9505204e-06 -2.9505204e-06) to (6.4240967 6.4240967 6.4240967) with tilt (-2.1018032e-14 6.359847e-15 -9.4918773e-15) triclinic box = (-2.9505204e-06 -2.9505204e-06 -2.9505204e-06) to (6.4240967 6.4240967 6.4240967) with tilt (-2.1018032e-14 6.359847e-15 -9.494258e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18195664 estimated absolute RMS force accuracy = 1.6077184e-05 estimated relative force accuracy = 1.1164986e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016756103 -11.428087 609170.73 609170.73 609170.75 -0.020946067 -0.0071941098 -0.0041833648 -11.428087 609170.73 609170.73 609170.75 -0.020946067 -0.0071941098 -0.0041833648 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9512602e-06 -2.9505204e-06 -2.9505204e-06) to (6.4257075 6.4240967 6.4240967) with tilt (-2.1018032e-14 6.359847e-15 -9.494258e-15) triclinic box = (-2.9512602e-06 -2.9512602e-06 -2.9505204e-06) to (6.4257075 6.4257075 6.4240967) with tilt (-2.1018032e-14 6.359847e-15 -9.494258e-15) triclinic box = (-2.9512602e-06 -2.9512602e-06 -2.9512602e-06) to (6.4257075 6.4257075 6.4257075) with tilt (-2.1018032e-14 6.359847e-15 -9.494258e-15) triclinic box = (-2.9512602e-06 -2.9512602e-06 -2.9512602e-06) to (6.4257075 6.4257075 6.4257075) with tilt (-2.1023303e-14 6.359847e-15 -9.494258e-15) triclinic box = (-2.9512602e-06 -2.9512602e-06 -2.9512602e-06) to (6.4257075 6.4257075 6.4257075) with tilt (-2.1023303e-14 6.3614417e-15 -9.494258e-15) triclinic box = (-2.9512602e-06 -2.9512602e-06 -2.9512602e-06) to (6.4257075 6.4257075 6.4257075) with tilt (-2.1023303e-14 6.3614417e-15 -9.4966387e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18195406 estimated absolute RMS force accuracy = 1.6075988e-05 estimated relative force accuracy = 1.1164156e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016824834 -11.425671 607945.68 607945.68 607945.64 0.00021184484 0.012297578 -0.013306838 -11.425671 607945.68 607945.68 607945.64 0.00021184484 0.012297578 -0.013306838 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33772 ave 33772 max 33772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33772 Ave neighs/atom = 1688.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9520001e-06 -2.9512602e-06 -2.9512602e-06) to (6.4273184 6.4257075 6.4257075) with tilt (-2.1023303e-14 6.3614417e-15 -9.4966387e-15) triclinic box = (-2.9520001e-06 -2.9520001e-06 -2.9512602e-06) to (6.4273184 6.4273184 6.4257075) with tilt (-2.1023303e-14 6.3614417e-15 -9.4966387e-15) triclinic box = (-2.9520001e-06 -2.9520001e-06 -2.9520001e-06) to (6.4273184 6.4273184 6.4273184) with tilt (-2.1023303e-14 6.3614417e-15 -9.4966387e-15) triclinic box = (-2.9520001e-06 -2.9520001e-06 -2.9520001e-06) to (6.4273184 6.4273184 6.4273184) with tilt (-2.1028573e-14 6.3614417e-15 -9.4966387e-15) triclinic box = (-2.9520001e-06 -2.9520001e-06 -2.9520001e-06) to (6.4273184 6.4273184 6.4273184) with tilt (-2.1028573e-14 6.3630365e-15 -9.4966387e-15) triclinic box = (-2.9520001e-06 -2.9520001e-06 -2.9520001e-06) to (6.4273184 6.4273184 6.4273184) with tilt (-2.1028573e-14 6.3630365e-15 -9.4990194e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18195147 estimated absolute RMS force accuracy = 1.6074794e-05 estimated relative force accuracy = 1.1163327e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016908384 -11.423275 606722.21 606722.17 606722.2 -0.017392207 0.0095942606 0.0082053875 -11.423275 606722.21 606722.17 606722.2 -0.017392207 0.0095942606 0.0082053875 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9527399e-06 -2.9520001e-06 -2.9520001e-06) to (6.4289292 6.4273184 6.4273184) with tilt (-2.1028573e-14 6.3630365e-15 -9.4990194e-15) triclinic box = (-2.9527399e-06 -2.9527399e-06 -2.9520001e-06) to (6.4289292 6.4289292 6.4273184) with tilt (-2.1028573e-14 6.3630365e-15 -9.4990194e-15) triclinic box = (-2.9527399e-06 -2.9527399e-06 -2.9527399e-06) to (6.4289292 6.4289292 6.4289292) with tilt (-2.1028573e-14 6.3630365e-15 -9.4990194e-15) triclinic box = (-2.9527399e-06 -2.9527399e-06 -2.9527399e-06) to (6.4289292 6.4289292 6.4289292) with tilt (-2.1033843e-14 6.3630365e-15 -9.4990194e-15) triclinic box = (-2.9527399e-06 -2.9527399e-06 -2.9527399e-06) to (6.4289292 6.4289292 6.4289292) with tilt (-2.1033843e-14 6.3646312e-15 -9.4990194e-15) triclinic box = (-2.9527399e-06 -2.9527399e-06 -2.9527399e-06) to (6.4289292 6.4289292 6.4289292) with tilt (-2.1033843e-14 6.3646312e-15 -9.5014001e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18194889 estimated absolute RMS force accuracy = 1.6073601e-05 estimated relative force accuracy = 1.1162498e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0016984239 -11.420859 605502.43 605502.39 605502.41 -0.012249944 0.016601923 0.00031439208 -11.420859 605502.43 605502.39 605502.41 -0.012249944 0.016601923 0.00031439208 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9534798e-06 -2.9527399e-06 -2.9527399e-06) to (6.4305401 6.4289292 6.4289292) with tilt (-2.1033843e-14 6.3646312e-15 -9.5014001e-15) triclinic box = (-2.9534798e-06 -2.9534798e-06 -2.9527399e-06) to (6.4305401 6.4305401 6.4289292) with tilt (-2.1033843e-14 6.3646312e-15 -9.5014001e-15) triclinic box = (-2.9534798e-06 -2.9534798e-06 -2.9534798e-06) to (6.4305401 6.4305401 6.4305401) with tilt (-2.1033843e-14 6.3646312e-15 -9.5014001e-15) triclinic box = (-2.9534798e-06 -2.9534798e-06 -2.9534798e-06) to (6.4305401 6.4305401 6.4305401) with tilt (-2.1039114e-14 6.3646312e-15 -9.5014001e-15) triclinic box = (-2.9534798e-06 -2.9534798e-06 -2.9534798e-06) to (6.4305401 6.4305401 6.4305401) with tilt (-2.1039114e-14 6.366226e-15 -9.5014001e-15) triclinic box = (-2.9534798e-06 -2.9534798e-06 -2.9534798e-06) to (6.4305401 6.4305401 6.4305401) with tilt (-2.1039114e-14 6.366226e-15 -9.5037808e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18194631 estimated absolute RMS force accuracy = 1.6072408e-05 estimated relative force accuracy = 1.116167e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.001705989 -11.418441 604285.78 604285.69 604285.73 0.004841376 0.0060592355 0.0024939731 -11.418441 604285.78 604285.69 604285.73 0.004841376 0.0060592355 0.0024939731 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9542196e-06 -2.9534798e-06 -2.9534798e-06) to (6.4321509 6.4305401 6.4305401) with tilt (-2.1039114e-14 6.366226e-15 -9.5037808e-15) triclinic box = (-2.9542196e-06 -2.9542196e-06 -2.9534798e-06) to (6.4321509 6.4321509 6.4305401) with tilt (-2.1039114e-14 6.366226e-15 -9.5037808e-15) triclinic box = (-2.9542196e-06 -2.9542196e-06 -2.9542196e-06) to (6.4321509 6.4321509 6.4321509) with tilt (-2.1039114e-14 6.366226e-15 -9.5037808e-15) triclinic box = (-2.9542196e-06 -2.9542196e-06 -2.9542196e-06) to (6.4321509 6.4321509 6.4321509) with tilt (-2.1044384e-14 6.366226e-15 -9.5037808e-15) triclinic box = (-2.9542196e-06 -2.9542196e-06 -2.9542196e-06) to (6.4321509 6.4321509 6.4321509) with tilt (-2.1044384e-14 6.3678207e-15 -9.5037808e-15) triclinic box = (-2.9542196e-06 -2.9542196e-06 -2.9542196e-06) to (6.4321509 6.4321509 6.4321509) with tilt (-2.1044384e-14 6.3678207e-15 -9.5061615e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18194373 estimated absolute RMS force accuracy = 1.6071217e-05 estimated relative force accuracy = 1.1160843e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017133378 -11.416037 603070.04 603070.02 603070.05 0.0018029299 0.0093002207 0.006191073 -11.416037 603070.04 603070.02 603070.05 0.0018029299 0.0093002207 0.006191073 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9549595e-06 -2.9542196e-06 -2.9542196e-06) to (6.4337618 6.4321509 6.4321509) with tilt (-2.1044384e-14 6.3678207e-15 -9.5061615e-15) triclinic box = (-2.9549595e-06 -2.9549595e-06 -2.9542196e-06) to (6.4337618 6.4337618 6.4321509) with tilt (-2.1044384e-14 6.3678207e-15 -9.5061615e-15) triclinic box = (-2.9549595e-06 -2.9549595e-06 -2.9549595e-06) to (6.4337618 6.4337618 6.4337618) with tilt (-2.1044384e-14 6.3678207e-15 -9.5061615e-15) triclinic box = (-2.9549595e-06 -2.9549595e-06 -2.9549595e-06) to (6.4337618 6.4337618 6.4337618) with tilt (-2.1049654e-14 6.3678207e-15 -9.5061615e-15) triclinic box = (-2.9549595e-06 -2.9549595e-06 -2.9549595e-06) to (6.4337618 6.4337618 6.4337618) with tilt (-2.1049654e-14 6.3694155e-15 -9.5061615e-15) triclinic box = (-2.9549595e-06 -2.9549595e-06 -2.9549595e-06) to (6.4337618 6.4337618 6.4337618) with tilt (-2.1049654e-14 6.3694155e-15 -9.5085422e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18194115 estimated absolute RMS force accuracy = 1.6070027e-05 estimated relative force accuracy = 1.1160016e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.001721147 -11.413629 601857.96 601857.95 601857.94 0.00059204223 -0.033901236 -0.0078737202 -11.413629 601857.96 601857.95 601857.94 0.00059204223 -0.033901236 -0.0078737202 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33676 ave 33676 max 33676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33676 Ave neighs/atom = 1683.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9556993e-06 -2.9549595e-06 -2.9549595e-06) to (6.4353727 6.4337618 6.4337618) with tilt (-2.1049654e-14 6.3694155e-15 -9.5085422e-15) triclinic box = (-2.9556993e-06 -2.9556993e-06 -2.9549595e-06) to (6.4353727 6.4353727 6.4337618) with tilt (-2.1049654e-14 6.3694155e-15 -9.5085422e-15) triclinic box = (-2.9556993e-06 -2.9556993e-06 -2.9556993e-06) to (6.4353727 6.4353727 6.4353727) with tilt (-2.1049654e-14 6.3694155e-15 -9.5085422e-15) triclinic box = (-2.9556993e-06 -2.9556993e-06 -2.9556993e-06) to (6.4353727 6.4353727 6.4353727) with tilt (-2.1054925e-14 6.3694155e-15 -9.5085422e-15) triclinic box = (-2.9556993e-06 -2.9556993e-06 -2.9556993e-06) to (6.4353727 6.4353727 6.4353727) with tilt (-2.1054925e-14 6.3710102e-15 -9.5085422e-15) triclinic box = (-2.9556993e-06 -2.9556993e-06 -2.9556993e-06) to (6.4353727 6.4353727 6.4353727) with tilt (-2.1054925e-14 6.3710102e-15 -9.510923e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18193857 estimated absolute RMS force accuracy = 1.6068838e-05 estimated relative force accuracy = 1.1159191e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017291357 -11.411217 600648.37 600648.35 600648.39 -0.011288706 0.020625661 -0.0039996192 -11.411217 600648.37 600648.35 600648.39 -0.011288706 0.020625661 -0.0039996192 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9564392e-06 -2.9556993e-06 -2.9556993e-06) to (6.4369835 6.4353727 6.4353727) with tilt (-2.1054925e-14 6.3710102e-15 -9.510923e-15) triclinic box = (-2.9564392e-06 -2.9564392e-06 -2.9556993e-06) to (6.4369835 6.4369835 6.4353727) with tilt (-2.1054925e-14 6.3710102e-15 -9.510923e-15) triclinic box = (-2.9564392e-06 -2.9564392e-06 -2.9564392e-06) to (6.4369835 6.4369835 6.4369835) with tilt (-2.1054925e-14 6.3710102e-15 -9.510923e-15) triclinic box = (-2.9564392e-06 -2.9564392e-06 -2.9564392e-06) to (6.4369835 6.4369835 6.4369835) with tilt (-2.1060195e-14 6.3710102e-15 -9.510923e-15) triclinic box = (-2.9564392e-06 -2.9564392e-06 -2.9564392e-06) to (6.4369835 6.4369835 6.4369835) with tilt (-2.1060195e-14 6.372605e-15 -9.510923e-15) triclinic box = (-2.9564392e-06 -2.9564392e-06 -2.9564392e-06) to (6.4369835 6.4369835 6.4369835) with tilt (-2.1060195e-14 6.372605e-15 -9.5133037e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18193599 estimated absolute RMS force accuracy = 1.606765e-05 estimated relative force accuracy = 1.1158366e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017369854 -11.408802 599440.3 599440.26 599440.25 0.0086833013 -0.00095589206 0.003214602 -11.408802 599440.3 599440.26 599440.25 0.0086833013 -0.00095589206 0.003214602 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.957179e-06 -2.9564392e-06 -2.9564392e-06) to (6.4385944 6.4369835 6.4369835) with tilt (-2.1060195e-14 6.372605e-15 -9.5133037e-15) triclinic box = (-2.957179e-06 -2.957179e-06 -2.9564392e-06) to (6.4385944 6.4385944 6.4369835) with tilt (-2.1060195e-14 6.372605e-15 -9.5133037e-15) triclinic box = (-2.957179e-06 -2.957179e-06 -2.957179e-06) to (6.4385944 6.4385944 6.4385944) with tilt (-2.1060195e-14 6.372605e-15 -9.5133037e-15) triclinic box = (-2.957179e-06 -2.957179e-06 -2.957179e-06) to (6.4385944 6.4385944 6.4385944) with tilt (-2.1065465e-14 6.372605e-15 -9.5133037e-15) triclinic box = (-2.957179e-06 -2.957179e-06 -2.957179e-06) to (6.4385944 6.4385944 6.4385944) with tilt (-2.1065465e-14 6.3741997e-15 -9.5133037e-15) triclinic box = (-2.957179e-06 -2.957179e-06 -2.957179e-06) to (6.4385944 6.4385944 6.4385944) with tilt (-2.1065465e-14 6.3741997e-15 -9.5156844e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18193341 estimated absolute RMS force accuracy = 1.6066464e-05 estimated relative force accuracy = 1.1157542e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017442266 -11.406399 598235.5 598235.5 598235.5 -0.0052546413 0.01115119 0.0013227766 -11.406399 598235.5 598235.5 598235.5 -0.0052546413 0.01115119 0.0013227766 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9579189e-06 -2.957179e-06 -2.957179e-06) to (6.4402052 6.4385944 6.4385944) with tilt (-2.1065465e-14 6.3741997e-15 -9.5156844e-15) triclinic box = (-2.9579189e-06 -2.9579189e-06 -2.957179e-06) to (6.4402052 6.4402052 6.4385944) with tilt (-2.1065465e-14 6.3741997e-15 -9.5156844e-15) triclinic box = (-2.9579189e-06 -2.9579189e-06 -2.9579189e-06) to (6.4402052 6.4402052 6.4402052) with tilt (-2.1065465e-14 6.3741997e-15 -9.5156844e-15) triclinic box = (-2.9579189e-06 -2.9579189e-06 -2.9579189e-06) to (6.4402052 6.4402052 6.4402052) with tilt (-2.1070736e-14 6.3741997e-15 -9.5156844e-15) triclinic box = (-2.9579189e-06 -2.9579189e-06 -2.9579189e-06) to (6.4402052 6.4402052 6.4402052) with tilt (-2.1070736e-14 6.3757945e-15 -9.5156844e-15) triclinic box = (-2.9579189e-06 -2.9579189e-06 -2.9579189e-06) to (6.4402052 6.4402052 6.4402052) with tilt (-2.1070736e-14 6.3757945e-15 -9.5180651e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18193083 estimated absolute RMS force accuracy = 1.6065278e-05 estimated relative force accuracy = 1.1156718e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017534498 -11.403991 597033.56 597033.59 597033.55 0.0046895846 -0.0044681045 0.01386658 -11.403991 597033.56 597033.59 597033.55 0.0046895846 -0.0044681045 0.01386658 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9586587e-06 -2.9579189e-06 -2.9579189e-06) to (6.4418161 6.4402052 6.4402052) with tilt (-2.1070736e-14 6.3757945e-15 -9.5180651e-15) triclinic box = (-2.9586587e-06 -2.9586587e-06 -2.9579189e-06) to (6.4418161 6.4418161 6.4402052) with tilt (-2.1070736e-14 6.3757945e-15 -9.5180651e-15) triclinic box = (-2.9586587e-06 -2.9586587e-06 -2.9586587e-06) to (6.4418161 6.4418161 6.4418161) with tilt (-2.1070736e-14 6.3757945e-15 -9.5180651e-15) triclinic box = (-2.9586587e-06 -2.9586587e-06 -2.9586587e-06) to (6.4418161 6.4418161 6.4418161) with tilt (-2.1076006e-14 6.3757945e-15 -9.5180651e-15) triclinic box = (-2.9586587e-06 -2.9586587e-06 -2.9586587e-06) to (6.4418161 6.4418161 6.4418161) with tilt (-2.1076006e-14 6.3773892e-15 -9.5180651e-15) triclinic box = (-2.9586587e-06 -2.9586587e-06 -2.9586587e-06) to (6.4418161 6.4418161 6.4418161) with tilt (-2.1076006e-14 6.3773892e-15 -9.5204458e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192825 estimated absolute RMS force accuracy = 1.6064094e-05 estimated relative force accuracy = 1.1155896e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017579737 -11.401586 595830.33 595830.33 595830.32 -0.0008362534 0.0039176792 0.0080780349 -11.401586 595830.33 595830.33 595830.32 -0.0008362534 0.0039176792 0.0080780349 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9593986e-06 -2.9586587e-06 -2.9586587e-06) to (6.4434269 6.4418161 6.4418161) with tilt (-2.1076006e-14 6.3773892e-15 -9.5204458e-15) triclinic box = (-2.9593986e-06 -2.9593986e-06 -2.9586587e-06) to (6.4434269 6.4434269 6.4418161) with tilt (-2.1076006e-14 6.3773892e-15 -9.5204458e-15) triclinic box = (-2.9593986e-06 -2.9593986e-06 -2.9593986e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.1076006e-14 6.3773892e-15 -9.5204458e-15) triclinic box = (-2.9593986e-06 -2.9593986e-06 -2.9593986e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.1081276e-14 6.3773892e-15 -9.5204458e-15) triclinic box = (-2.9593986e-06 -2.9593986e-06 -2.9593986e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.1081276e-14 6.378984e-15 -9.5204458e-15) triclinic box = (-2.9593986e-06 -2.9593986e-06 -2.9593986e-06) to (6.4434269 6.4434269 6.4434269) with tilt (-2.1081276e-14 6.378984e-15 -9.5228265e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192568 estimated absolute RMS force accuracy = 1.606291e-05 estimated relative force accuracy = 1.1155074e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017654416 -11.399166 594634.67 594634.66 594634.64 -0.017510552 0.0040851862 0.036313592 -11.399166 594634.67 594634.66 594634.64 -0.017510552 0.0040851862 0.036313592 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9601384e-06 -2.9593986e-06 -2.9593986e-06) to (6.4450378 6.4434269 6.4434269) with tilt (-2.1081276e-14 6.378984e-15 -9.5228265e-15) triclinic box = (-2.9601384e-06 -2.9601384e-06 -2.9593986e-06) to (6.4450378 6.4450378 6.4434269) with tilt (-2.1081276e-14 6.378984e-15 -9.5228265e-15) triclinic box = (-2.9601384e-06 -2.9601384e-06 -2.9601384e-06) to (6.4450378 6.4450378 6.4450378) with tilt (-2.1081276e-14 6.378984e-15 -9.5228265e-15) triclinic box = (-2.9601384e-06 -2.9601384e-06 -2.9601384e-06) to (6.4450378 6.4450378 6.4450378) with tilt (-2.1086547e-14 6.378984e-15 -9.5228265e-15) triclinic box = (-2.9601384e-06 -2.9601384e-06 -2.9601384e-06) to (6.4450378 6.4450378 6.4450378) with tilt (-2.1086547e-14 6.3805787e-15 -9.5228265e-15) triclinic box = (-2.9601384e-06 -2.9601384e-06 -2.9601384e-06) to (6.4450378 6.4450378 6.4450378) with tilt (-2.1086547e-14 6.3805787e-15 -9.5252072e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819231 estimated absolute RMS force accuracy = 1.6061728e-05 estimated relative force accuracy = 1.1154253e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017733126 -11.396769 593439.11 593439.13 593439.08 -0.005948331 -0.034917646 0.013582898 -11.396769 593439.11 593439.13 593439.08 -0.005948331 -0.034917646 0.013582898 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9608783e-06 -2.9601384e-06 -2.9601384e-06) to (6.4466487 6.4450378 6.4450378) with tilt (-2.1086547e-14 6.3805787e-15 -9.5252072e-15) triclinic box = (-2.9608783e-06 -2.9608783e-06 -2.9601384e-06) to (6.4466487 6.4466487 6.4450378) with tilt (-2.1086547e-14 6.3805787e-15 -9.5252072e-15) triclinic box = (-2.9608783e-06 -2.9608783e-06 -2.9608783e-06) to (6.4466487 6.4466487 6.4466487) with tilt (-2.1086547e-14 6.3805787e-15 -9.5252072e-15) triclinic box = (-2.9608783e-06 -2.9608783e-06 -2.9608783e-06) to (6.4466487 6.4466487 6.4466487) with tilt (-2.1091817e-14 6.3805787e-15 -9.5252072e-15) triclinic box = (-2.9608783e-06 -2.9608783e-06 -2.9608783e-06) to (6.4466487 6.4466487 6.4466487) with tilt (-2.1091817e-14 6.3821734e-15 -9.5252072e-15) triclinic box = (-2.9608783e-06 -2.9608783e-06 -2.9608783e-06) to (6.4466487 6.4466487 6.4466487) with tilt (-2.1091817e-14 6.3821734e-15 -9.5275879e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192053 estimated absolute RMS force accuracy = 1.6060547e-05 estimated relative force accuracy = 1.1153432e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017811281 -11.394365 592246.76 592246.7 592246.74 0.011649799 0.012213198 -0.0070852574 -11.394365 592246.76 592246.7 592246.74 0.011649799 0.012213198 -0.0070852574 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9616181e-06 -2.9608783e-06 -2.9608783e-06) to (6.4482595 6.4466487 6.4466487) with tilt (-2.1091817e-14 6.3821734e-15 -9.5275879e-15) triclinic box = (-2.9616181e-06 -2.9616181e-06 -2.9608783e-06) to (6.4482595 6.4482595 6.4466487) with tilt (-2.1091817e-14 6.3821734e-15 -9.5275879e-15) triclinic box = (-2.9616181e-06 -2.9616181e-06 -2.9616181e-06) to (6.4482595 6.4482595 6.4482595) with tilt (-2.1091817e-14 6.3821734e-15 -9.5275879e-15) triclinic box = (-2.9616181e-06 -2.9616181e-06 -2.9616181e-06) to (6.4482595 6.4482595 6.4482595) with tilt (-2.1097087e-14 6.3821734e-15 -9.5275879e-15) triclinic box = (-2.9616181e-06 -2.9616181e-06 -2.9616181e-06) to (6.4482595 6.4482595 6.4482595) with tilt (-2.1097087e-14 6.3837682e-15 -9.5275879e-15) triclinic box = (-2.9616181e-06 -2.9616181e-06 -2.9616181e-06) to (6.4482595 6.4482595 6.4482595) with tilt (-2.1097087e-14 6.3837682e-15 -9.5299686e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18191795 estimated absolute RMS force accuracy = 1.6059367e-05 estimated relative force accuracy = 1.1152613e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017877854 -11.391947 591058.15 591058.12 591058.12 0.0073170874 0.0026744742 -0.0022260467 -11.391947 591058.15 591058.12 591058.12 0.0073170874 0.0026744742 -0.0022260467 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.962358e-06 -2.9616181e-06 -2.9616181e-06) to (6.4498704 6.4482595 6.4482595) with tilt (-2.1097087e-14 6.3837682e-15 -9.5299686e-15) triclinic box = (-2.962358e-06 -2.962358e-06 -2.9616181e-06) to (6.4498704 6.4498704 6.4482595) with tilt (-2.1097087e-14 6.3837682e-15 -9.5299686e-15) triclinic box = (-2.962358e-06 -2.962358e-06 -2.962358e-06) to (6.4498704 6.4498704 6.4498704) with tilt (-2.1097087e-14 6.3837682e-15 -9.5299686e-15) triclinic box = (-2.962358e-06 -2.962358e-06 -2.962358e-06) to (6.4498704 6.4498704 6.4498704) with tilt (-2.1102358e-14 6.3837682e-15 -9.5299686e-15) triclinic box = (-2.962358e-06 -2.962358e-06 -2.962358e-06) to (6.4498704 6.4498704 6.4498704) with tilt (-2.1102358e-14 6.3853629e-15 -9.5299686e-15) triclinic box = (-2.962358e-06 -2.962358e-06 -2.962358e-06) to (6.4498704 6.4498704 6.4498704) with tilt (-2.1102358e-14 6.3853629e-15 -9.5323493e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18191538 estimated absolute RMS force accuracy = 1.6058188e-05 estimated relative force accuracy = 1.1151794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0017952966 -11.38954 589871.04 589871.05 589871.05 -0.01259101 -0.010019535 -0.0137494 -11.38954 589871.04 589871.05 589871.05 -0.01259101 -0.010019535 -0.0137494 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9630978e-06 -2.962358e-06 -2.962358e-06) to (6.4514812 6.4498704 6.4498704) with tilt (-2.1102358e-14 6.3853629e-15 -9.5323493e-15) triclinic box = (-2.9630978e-06 -2.9630978e-06 -2.962358e-06) to (6.4514812 6.4514812 6.4498704) with tilt (-2.1102358e-14 6.3853629e-15 -9.5323493e-15) triclinic box = (-2.9630978e-06 -2.9630978e-06 -2.9630978e-06) to (6.4514812 6.4514812 6.4514812) with tilt (-2.1102358e-14 6.3853629e-15 -9.5323493e-15) triclinic box = (-2.9630978e-06 -2.9630978e-06 -2.9630978e-06) to (6.4514812 6.4514812 6.4514812) with tilt (-2.1107628e-14 6.3853629e-15 -9.5323493e-15) triclinic box = (-2.9630978e-06 -2.9630978e-06 -2.9630978e-06) to (6.4514812 6.4514812 6.4514812) with tilt (-2.1107628e-14 6.3869577e-15 -9.5323493e-15) triclinic box = (-2.9630978e-06 -2.9630978e-06 -2.9630978e-06) to (6.4514812 6.4514812 6.4514812) with tilt (-2.1107628e-14 6.3869577e-15 -9.53473e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1819128 estimated absolute RMS force accuracy = 1.605701e-05 estimated relative force accuracy = 1.1150976e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018033672 -11.387145 588685.6 588685.56 588685.57 0.00048235325 0.0064493435 0.0091610419 -11.387145 588685.6 588685.56 588685.57 0.00048235325 0.0064493435 0.0091610419 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9638377e-06 -2.9630978e-06 -2.9630978e-06) to (6.4530921 6.4514812 6.4514812) with tilt (-2.1107628e-14 6.3869577e-15 -9.53473e-15) triclinic box = (-2.9638377e-06 -2.9638377e-06 -2.9630978e-06) to (6.4530921 6.4530921 6.4514812) with tilt (-2.1107628e-14 6.3869577e-15 -9.53473e-15) triclinic box = (-2.9638377e-06 -2.9638377e-06 -2.9638377e-06) to (6.4530921 6.4530921 6.4530921) with tilt (-2.1107628e-14 6.3869577e-15 -9.53473e-15) triclinic box = (-2.9638377e-06 -2.9638377e-06 -2.9638377e-06) to (6.4530921 6.4530921 6.4530921) with tilt (-2.1112898e-14 6.3869577e-15 -9.53473e-15) triclinic box = (-2.9638377e-06 -2.9638377e-06 -2.9638377e-06) to (6.4530921 6.4530921 6.4530921) with tilt (-2.1112898e-14 6.3885524e-15 -9.53473e-15) triclinic box = (-2.9638377e-06 -2.9638377e-06 -2.9638377e-06) to (6.4530921 6.4530921 6.4530921) with tilt (-2.1112898e-14 6.3885524e-15 -9.5371107e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18191023 estimated absolute RMS force accuracy = 1.6055833e-05 estimated relative force accuracy = 1.1150159e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018115023 -11.384737 587503.92 587503.88 587503.88 -0.025299813 0.016344138 0.021593574 -11.384737 587503.92 587503.88 587503.88 -0.025299813 0.016344138 0.021593574 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9645775e-06 -2.9638377e-06 -2.9638377e-06) to (6.4547029 6.4530921 6.4530921) with tilt (-2.1112898e-14 6.3885524e-15 -9.5371107e-15) triclinic box = (-2.9645775e-06 -2.9645775e-06 -2.9638377e-06) to (6.4547029 6.4547029 6.4530921) with tilt (-2.1112898e-14 6.3885524e-15 -9.5371107e-15) triclinic box = (-2.9645775e-06 -2.9645775e-06 -2.9645775e-06) to (6.4547029 6.4547029 6.4547029) with tilt (-2.1112898e-14 6.3885524e-15 -9.5371107e-15) triclinic box = (-2.9645775e-06 -2.9645775e-06 -2.9645775e-06) to (6.4547029 6.4547029 6.4547029) with tilt (-2.1118169e-14 6.3885524e-15 -9.5371107e-15) triclinic box = (-2.9645775e-06 -2.9645775e-06 -2.9645775e-06) to (6.4547029 6.4547029 6.4547029) with tilt (-2.1118169e-14 6.3901472e-15 -9.5371107e-15) triclinic box = (-2.9645775e-06 -2.9645775e-06 -2.9645775e-06) to (6.4547029 6.4547029 6.4547029) with tilt (-2.1118169e-14 6.3901472e-15 -9.5394914e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18190766 estimated absolute RMS force accuracy = 1.6054657e-05 estimated relative force accuracy = 1.1149342e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018179465 -11.38232 586324.92 586324.88 586324.91 0.023289329 0.017110943 -0.0072761395 -11.38232 586324.92 586324.88 586324.91 0.023289329 0.017110943 -0.0072761395 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9653174e-06 -2.9645775e-06 -2.9645775e-06) to (6.4563138 6.4547029 6.4547029) with tilt (-2.1118169e-14 6.3901472e-15 -9.5394914e-15) triclinic box = (-2.9653174e-06 -2.9653174e-06 -2.9645775e-06) to (6.4563138 6.4563138 6.4547029) with tilt (-2.1118169e-14 6.3901472e-15 -9.5394914e-15) triclinic box = (-2.9653174e-06 -2.9653174e-06 -2.9653174e-06) to (6.4563138 6.4563138 6.4563138) with tilt (-2.1118169e-14 6.3901472e-15 -9.5394914e-15) triclinic box = (-2.9653174e-06 -2.9653174e-06 -2.9653174e-06) to (6.4563138 6.4563138 6.4563138) with tilt (-2.1123439e-14 6.3901472e-15 -9.5394914e-15) triclinic box = (-2.9653174e-06 -2.9653174e-06 -2.9653174e-06) to (6.4563138 6.4563138 6.4563138) with tilt (-2.1123439e-14 6.3917419e-15 -9.5394914e-15) triclinic box = (-2.9653174e-06 -2.9653174e-06 -2.9653174e-06) to (6.4563138 6.4563138 6.4563138) with tilt (-2.1123439e-14 6.3917419e-15 -9.5418721e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18190508 estimated absolute RMS force accuracy = 1.6053482e-05 estimated relative force accuracy = 1.1148526e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018258131 -11.379926 585146.98 585146.96 585146.97 0.011341042 0.015376156 -0.021795836 -11.379926 585146.98 585146.96 585146.97 0.011341042 0.015376156 -0.021795836 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33388 ave 33388 max 33388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33388 Ave neighs/atom = 1669.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9660572e-06 -2.9653174e-06 -2.9653174e-06) to (6.4579246 6.4563138 6.4563138) with tilt (-2.1123439e-14 6.3917419e-15 -9.5418721e-15) triclinic box = (-2.9660572e-06 -2.9660572e-06 -2.9653174e-06) to (6.4579246 6.4579246 6.4563138) with tilt (-2.1123439e-14 6.3917419e-15 -9.5418721e-15) triclinic box = (-2.9660572e-06 -2.9660572e-06 -2.9660572e-06) to (6.4579246 6.4579246 6.4579246) with tilt (-2.1123439e-14 6.3917419e-15 -9.5418721e-15) triclinic box = (-2.9660572e-06 -2.9660572e-06 -2.9660572e-06) to (6.4579246 6.4579246 6.4579246) with tilt (-2.1128709e-14 6.3917419e-15 -9.5418721e-15) triclinic box = (-2.9660572e-06 -2.9660572e-06 -2.9660572e-06) to (6.4579246 6.4579246 6.4579246) with tilt (-2.1128709e-14 6.3933367e-15 -9.5418721e-15) triclinic box = (-2.9660572e-06 -2.9660572e-06 -2.9660572e-06) to (6.4579246 6.4579246 6.4579246) with tilt (-2.1128709e-14 6.3933367e-15 -9.5442528e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18190251 estimated absolute RMS force accuracy = 1.6052309e-05 estimated relative force accuracy = 1.1147711e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018337882 -11.377521 583972.26 583972.34 583972.36 -0.0066790085 0.0096631672 0.028222457 -11.377521 583972.26 583972.34 583972.36 -0.0066790085 0.0096631672 0.028222457 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33388 ave 33388 max 33388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33388 Ave neighs/atom = 1669.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9667971e-06 -2.9660572e-06 -2.9660572e-06) to (6.4595355 6.4579246 6.4579246) with tilt (-2.1128709e-14 6.3933367e-15 -9.5442528e-15) triclinic box = (-2.9667971e-06 -2.9667971e-06 -2.9660572e-06) to (6.4595355 6.4595355 6.4579246) with tilt (-2.1128709e-14 6.3933367e-15 -9.5442528e-15) triclinic box = (-2.9667971e-06 -2.9667971e-06 -2.9667971e-06) to (6.4595355 6.4595355 6.4595355) with tilt (-2.1128709e-14 6.3933367e-15 -9.5442528e-15) triclinic box = (-2.9667971e-06 -2.9667971e-06 -2.9667971e-06) to (6.4595355 6.4595355 6.4595355) with tilt (-2.1133979e-14 6.3933367e-15 -9.5442528e-15) triclinic box = (-2.9667971e-06 -2.9667971e-06 -2.9667971e-06) to (6.4595355 6.4595355 6.4595355) with tilt (-2.1133979e-14 6.3949314e-15 -9.5442528e-15) triclinic box = (-2.9667971e-06 -2.9667971e-06 -2.9667971e-06) to (6.4595355 6.4595355 6.4595355) with tilt (-2.1133979e-14 6.3949314e-15 -9.5466336e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18189994 estimated absolute RMS force accuracy = 1.6051136e-05 estimated relative force accuracy = 1.1146897e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018406023 -11.375109 582800.73 582800.73 582800.7 0.0049597971 0.019858552 0.010719809 -11.375109 582800.73 582800.73 582800.7 0.0049597971 0.019858552 0.010719809 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33388 ave 33388 max 33388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33388 Ave neighs/atom = 1669.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9675369e-06 -2.9667971e-06 -2.9667971e-06) to (6.4611464 6.4595355 6.4595355) with tilt (-2.1133979e-14 6.3949314e-15 -9.5466336e-15) triclinic box = (-2.9675369e-06 -2.9675369e-06 -2.9667971e-06) to (6.4611464 6.4611464 6.4595355) with tilt (-2.1133979e-14 6.3949314e-15 -9.5466336e-15) triclinic box = (-2.9675369e-06 -2.9675369e-06 -2.9675369e-06) to (6.4611464 6.4611464 6.4611464) with tilt (-2.1133979e-14 6.3949314e-15 -9.5466336e-15) triclinic box = (-2.9675369e-06 -2.9675369e-06 -2.9675369e-06) to (6.4611464 6.4611464 6.4611464) with tilt (-2.113925e-14 6.3949314e-15 -9.5466336e-15) triclinic box = (-2.9675369e-06 -2.9675369e-06 -2.9675369e-06) to (6.4611464 6.4611464 6.4611464) with tilt (-2.113925e-14 6.3965262e-15 -9.5466336e-15) triclinic box = (-2.9675369e-06 -2.9675369e-06 -2.9675369e-06) to (6.4611464 6.4611464 6.4611464) with tilt (-2.113925e-14 6.3965262e-15 -9.5490143e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18189737 estimated absolute RMS force accuracy = 1.6049965e-05 estimated relative force accuracy = 1.1146084e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.001848186 -11.372712 581630.09 581630.07 581630.06 0.015591414 -0.010301538 -0.0037501887 -11.372712 581630.09 581630.07 581630.06 0.015591414 -0.010301538 -0.0037501887 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33388 ave 33388 max 33388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33388 Ave neighs/atom = 1669.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9682768e-06 -2.9675369e-06 -2.9675369e-06) to (6.4627572 6.4611464 6.4611464) with tilt (-2.113925e-14 6.3965262e-15 -9.5490143e-15) triclinic box = (-2.9682768e-06 -2.9682768e-06 -2.9675369e-06) to (6.4627572 6.4627572 6.4611464) with tilt (-2.113925e-14 6.3965262e-15 -9.5490143e-15) triclinic box = (-2.9682768e-06 -2.9682768e-06 -2.9682768e-06) to (6.4627572 6.4627572 6.4627572) with tilt (-2.113925e-14 6.3965262e-15 -9.5490143e-15) triclinic box = (-2.9682768e-06 -2.9682768e-06 -2.9682768e-06) to (6.4627572 6.4627572 6.4627572) with tilt (-2.114452e-14 6.3965262e-15 -9.5490143e-15) triclinic box = (-2.9682768e-06 -2.9682768e-06 -2.9682768e-06) to (6.4627572 6.4627572 6.4627572) with tilt (-2.114452e-14 6.3981209e-15 -9.5490143e-15) triclinic box = (-2.9682768e-06 -2.9682768e-06 -2.9682768e-06) to (6.4627572 6.4627572 6.4627572) with tilt (-2.114452e-14 6.3981209e-15 -9.551395e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1818948 estimated absolute RMS force accuracy = 1.6048794e-05 estimated relative force accuracy = 1.1145271e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018568966 -11.370302 580463.83 580463.8 580463.86 -0.0082527857 0.0015435193 0.012540263 -11.370302 580463.83 580463.8 580463.86 -0.0082527857 0.0015435193 0.012540263 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9690166e-06 -2.9682768e-06 -2.9682768e-06) to (6.4643681 6.4627572 6.4627572) with tilt (-2.114452e-14 6.3981209e-15 -9.551395e-15) triclinic box = (-2.9690166e-06 -2.9690166e-06 -2.9682768e-06) to (6.4643681 6.4643681 6.4627572) with tilt (-2.114452e-14 6.3981209e-15 -9.551395e-15) triclinic box = (-2.9690166e-06 -2.9690166e-06 -2.9690166e-06) to (6.4643681 6.4643681 6.4643681) with tilt (-2.114452e-14 6.3981209e-15 -9.551395e-15) triclinic box = (-2.9690166e-06 -2.9690166e-06 -2.9690166e-06) to (6.4643681 6.4643681 6.4643681) with tilt (-2.114979e-14 6.3981209e-15 -9.551395e-15) triclinic box = (-2.9690166e-06 -2.9690166e-06 -2.9690166e-06) to (6.4643681 6.4643681 6.4643681) with tilt (-2.114979e-14 6.3997156e-15 -9.551395e-15) triclinic box = (-2.9690166e-06 -2.9690166e-06 -2.9690166e-06) to (6.4643681 6.4643681 6.4643681) with tilt (-2.114979e-14 6.3997156e-15 -9.5537757e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18189223 estimated absolute RMS force accuracy = 1.6047625e-05 estimated relative force accuracy = 1.1144459e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018628367 -11.367903 579298.18 579298.16 579298.18 -0.021771141 0.0048108976 0.020324439 -11.367903 579298.18 579298.16 579298.18 -0.021771141 0.0048108976 0.020324439 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9697565e-06 -2.9690166e-06 -2.9690166e-06) to (6.4659789 6.4643681 6.4643681) with tilt (-2.114979e-14 6.3997156e-15 -9.5537757e-15) triclinic box = (-2.9697565e-06 -2.9697565e-06 -2.9690166e-06) to (6.4659789 6.4659789 6.4643681) with tilt (-2.114979e-14 6.3997156e-15 -9.5537757e-15) triclinic box = (-2.9697565e-06 -2.9697565e-06 -2.9697565e-06) to (6.4659789 6.4659789 6.4659789) with tilt (-2.114979e-14 6.3997156e-15 -9.5537757e-15) triclinic box = (-2.9697565e-06 -2.9697565e-06 -2.9697565e-06) to (6.4659789 6.4659789 6.4659789) with tilt (-2.1155061e-14 6.3997156e-15 -9.5537757e-15) triclinic box = (-2.9697565e-06 -2.9697565e-06 -2.9697565e-06) to (6.4659789 6.4659789 6.4659789) with tilt (-2.1155061e-14 6.4013104e-15 -9.5537757e-15) triclinic box = (-2.9697565e-06 -2.9697565e-06 -2.9697565e-06) to (6.4659789 6.4659789 6.4659789) with tilt (-2.1155061e-14 6.4013104e-15 -9.5561564e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18188966 estimated absolute RMS force accuracy = 1.6046457e-05 estimated relative force accuracy = 1.1143648e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018710783 -11.365505 578135.28 578135.26 578135.25 -0.0061620134 -0.029434187 -0.010296082 -11.365505 578135.28 578135.26 578135.25 -0.0061620134 -0.029434187 -0.010296082 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9704963e-06 -2.9697565e-06 -2.9697565e-06) to (6.4675898 6.4659789 6.4659789) with tilt (-2.1155061e-14 6.4013104e-15 -9.5561564e-15) triclinic box = (-2.9704963e-06 -2.9704963e-06 -2.9697565e-06) to (6.4675898 6.4675898 6.4659789) with tilt (-2.1155061e-14 6.4013104e-15 -9.5561564e-15) triclinic box = (-2.9704963e-06 -2.9704963e-06 -2.9704963e-06) to (6.4675898 6.4675898 6.4675898) with tilt (-2.1155061e-14 6.4013104e-15 -9.5561564e-15) triclinic box = (-2.9704963e-06 -2.9704963e-06 -2.9704963e-06) to (6.4675898 6.4675898 6.4675898) with tilt (-2.1160331e-14 6.4013104e-15 -9.5561564e-15) triclinic box = (-2.9704963e-06 -2.9704963e-06 -2.9704963e-06) to (6.4675898 6.4675898 6.4675898) with tilt (-2.1160331e-14 6.4029051e-15 -9.5561564e-15) triclinic box = (-2.9704963e-06 -2.9704963e-06 -2.9704963e-06) to (6.4675898 6.4675898 6.4675898) with tilt (-2.1160331e-14 6.4029051e-15 -9.5585371e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1818871 estimated absolute RMS force accuracy = 1.604529e-05 estimated relative force accuracy = 1.1142837e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018786356 -11.363087 576976.95 576976.92 576976.96 0.0036483321 0.010889953 0.010947393 -11.363087 576976.95 576976.92 576976.96 0.0036483321 0.010889953 0.010947393 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9712362e-06 -2.9704963e-06 -2.9704963e-06) to (6.4692006 6.4675898 6.4675898) with tilt (-2.1160331e-14 6.4029051e-15 -9.5585371e-15) triclinic box = (-2.9712362e-06 -2.9712362e-06 -2.9704963e-06) to (6.4692006 6.4692006 6.4675898) with tilt (-2.1160331e-14 6.4029051e-15 -9.5585371e-15) triclinic box = (-2.9712362e-06 -2.9712362e-06 -2.9712362e-06) to (6.4692006 6.4692006 6.4692006) with tilt (-2.1160331e-14 6.4029051e-15 -9.5585371e-15) triclinic box = (-2.9712362e-06 -2.9712362e-06 -2.9712362e-06) to (6.4692006 6.4692006 6.4692006) with tilt (-2.1165601e-14 6.4029051e-15 -9.5585371e-15) triclinic box = (-2.9712362e-06 -2.9712362e-06 -2.9712362e-06) to (6.4692006 6.4692006 6.4692006) with tilt (-2.1165601e-14 6.4044999e-15 -9.5585371e-15) triclinic box = (-2.9712362e-06 -2.9712362e-06 -2.9712362e-06) to (6.4692006 6.4692006 6.4692006) with tilt (-2.1165601e-14 6.4044999e-15 -9.5609178e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18188453 estimated absolute RMS force accuracy = 1.6044124e-05 estimated relative force accuracy = 1.1142027e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018858481 -11.360688 575818.66 575818.6 575818.65 -0.00065227842 0.019932071 0.018052217 -11.360688 575818.66 575818.6 575818.65 -0.00065227842 0.019932071 0.018052217 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.971976e-06 -2.9712362e-06 -2.9712362e-06) to (6.4708115 6.4692006 6.4692006) with tilt (-2.1165601e-14 6.4044999e-15 -9.5609178e-15) triclinic box = (-2.971976e-06 -2.971976e-06 -2.9712362e-06) to (6.4708115 6.4708115 6.4692006) with tilt (-2.1165601e-14 6.4044999e-15 -9.5609178e-15) triclinic box = (-2.971976e-06 -2.971976e-06 -2.971976e-06) to (6.4708115 6.4708115 6.4708115) with tilt (-2.1165601e-14 6.4044999e-15 -9.5609178e-15) triclinic box = (-2.971976e-06 -2.971976e-06 -2.971976e-06) to (6.4708115 6.4708115 6.4708115) with tilt (-2.1170872e-14 6.4044999e-15 -9.5609178e-15) triclinic box = (-2.971976e-06 -2.971976e-06 -2.971976e-06) to (6.4708115 6.4708115 6.4708115) with tilt (-2.1170872e-14 6.4060946e-15 -9.5609178e-15) triclinic box = (-2.971976e-06 -2.971976e-06 -2.971976e-06) to (6.4708115 6.4708115 6.4708115) with tilt (-2.1170872e-14 6.4060946e-15 -9.5632985e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18188196 estimated absolute RMS force accuracy = 1.6042959e-05 estimated relative force accuracy = 1.1141218e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0018933455 -11.358301 574662.27 574662.21 574662.25 -0.005253152 0.01222804 0.0047990273 -11.358301 574662.27 574662.21 574662.25 -0.005253152 0.01222804 0.0047990273 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9727159e-06 -2.971976e-06 -2.971976e-06) to (6.4724224 6.4708115 6.4708115) with tilt (-2.1170872e-14 6.4060946e-15 -9.5632985e-15) triclinic box = (-2.9727159e-06 -2.9727159e-06 -2.971976e-06) to (6.4724224 6.4724224 6.4708115) with tilt (-2.1170872e-14 6.4060946e-15 -9.5632985e-15) triclinic box = (-2.9727159e-06 -2.9727159e-06 -2.9727159e-06) to (6.4724224 6.4724224 6.4724224) with tilt (-2.1170872e-14 6.4060946e-15 -9.5632985e-15) triclinic box = (-2.9727159e-06 -2.9727159e-06 -2.9727159e-06) to (6.4724224 6.4724224 6.4724224) with tilt (-2.1176142e-14 6.4060946e-15 -9.5632985e-15) triclinic box = (-2.9727159e-06 -2.9727159e-06 -2.9727159e-06) to (6.4724224 6.4724224 6.4724224) with tilt (-2.1176142e-14 6.4076894e-15 -9.5632985e-15) triclinic box = (-2.9727159e-06 -2.9727159e-06 -2.9727159e-06) to (6.4724224 6.4724224 6.4724224) with tilt (-2.1176142e-14 6.4076894e-15 -9.5656792e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1818794 estimated absolute RMS force accuracy = 1.6041795e-05 estimated relative force accuracy = 1.114041e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0019009327 -11.355875 573511.85 573511.84 573511.84 -0.014289695 0.0032156046 -0.021275367 -11.355875 573511.85 573511.84 573511.84 -0.014289695 0.0032156046 -0.021275367 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9734557e-06 -2.9727159e-06 -2.9727159e-06) to (6.4740332 6.4724224 6.4724224) with tilt (-2.1176142e-14 6.4076894e-15 -9.5656792e-15) triclinic box = (-2.9734557e-06 -2.9734557e-06 -2.9727159e-06) to (6.4740332 6.4740332 6.4724224) with tilt (-2.1176142e-14 6.4076894e-15 -9.5656792e-15) triclinic box = (-2.9734557e-06 -2.9734557e-06 -2.9734557e-06) to (6.4740332 6.4740332 6.4740332) with tilt (-2.1176142e-14 6.4076894e-15 -9.5656792e-15) triclinic box = (-2.9734557e-06 -2.9734557e-06 -2.9734557e-06) to (6.4740332 6.4740332 6.4740332) with tilt (-2.1181412e-14 6.4076894e-15 -9.5656792e-15) triclinic box = (-2.9734557e-06 -2.9734557e-06 -2.9734557e-06) to (6.4740332 6.4740332 6.4740332) with tilt (-2.1181412e-14 6.4092841e-15 -9.5656792e-15) triclinic box = (-2.9734557e-06 -2.9734557e-06 -2.9734557e-06) to (6.4740332 6.4740332 6.4740332) with tilt (-2.1181412e-14 6.4092841e-15 -9.5680599e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187683 estimated absolute RMS force accuracy = 1.6040632e-05 estimated relative force accuracy = 1.1139603e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0019087531 -11.353485 572360.26 572360.29 572360.26 -0.0051904034 -0.013205849 0.020965176 -11.353485 572360.26 572360.29 572360.26 -0.0051904034 -0.013205849 0.020965176 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9741956e-06 -2.9734557e-06 -2.9734557e-06) to (6.4756441 6.4740332 6.4740332) with tilt (-2.1181412e-14 6.4092841e-15 -9.5680599e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9734557e-06) to (6.4756441 6.4756441 6.4740332) with tilt (-2.1181412e-14 6.4092841e-15 -9.5680599e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1181412e-14 6.4092841e-15 -9.5680599e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4092841e-15 -9.5680599e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4108789e-15 -9.5680599e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4108789e-15 -9.5704406e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187427 estimated absolute RMS force accuracy = 1.603947e-05 estimated relative force accuracy = 1.1138796e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1183 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0.0019158912 -11.351092 571211.7 571211.71 571211.71 0.012198082 0.016211559 -0.0095626352 -11.351092 571211.7 571211.71 571211.71 0.012198082 0.016211559 -0.0095626352 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 571211.70961348956916 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4108789e-15 -9.5704406e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4108789e-15 -9.5704406e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4108789e-15 -9.5704406e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4108789e-15 -9.5704406e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4108789e-15 -9.5704406e-15) triclinic box = (-2.9741956e-06 -2.9741956e-06 -2.9741956e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.1186683e-14 6.4108789e-15 -9.5704406e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187427 estimated absolute RMS force accuracy = 1.603947e-05 estimated relative force accuracy = 1.1138796e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1183 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1183 0 -11.351092 571211.7 571211.71 571211.71 0.012198174 0.016211466 -0.0095625442 -11.351092 571211.7 571211.71 571211.71 0.012198174 0.016211466 -0.0095625442 1185 0 -11.351092 571211.7 571211.65 571211.66 0.0021883711 0.0028463044 0.00027285156 -11.351092 571211.7 571211.65 571211.66 0.0021883711 0.0028463044 0.00027285156 Loop time of 0.0390671 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.3510918475955 -11.3510919242316 -11.3510919242316 Force two-norm initial, final = 167.68601 167.68601 Force max component initial, final = 96.813567 96.813565 Final line search alpha, max atom move = 7.8805016e-12 7.6293945e-10 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033583 | 0.033583 | 0.033583 | 0.0 | 85.96 Bond | 1.0146e-05 | 1.0146e-05 | 1.0146e-05 | 0.0 | 0.03 Kspace | 0.00016257 | 0.00016257 | 0.00016257 | 0.0 | 0.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022349 | 0.0022349 | 0.0022349 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.01e-06 | 6.01e-06 | 6.01e-06 | 0.0 | 0.02 Other | | 0.003071 | | | 7.86 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187427 estimated absolute RMS force accuracy = 1.603947e-05 estimated relative force accuracy = 1.1138796e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1185 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1185 0.0019155297 -11.351092 571211.65 571211.61 571211.61 0.0021537762 0.0028018606 0.00022916438 -11.351092 571211.65 571211.61 571211.61 0.0021537762 0.0028018606 0.00022916438 1211 0.0017897252 -11.351092 571211.91 571211.93 571211.93 0.012888761 0.01501741 0.017938151 -11.351092 571211.91 571211.93 571211.93 0.012888761 0.01501741 0.017938151 Loop time of 0.0291101 on 1 procs for 26 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.3510919242279 -11.3510916637456 -11.3510918421689 Force two-norm initial, final = 0.010983976 0.0099875701 Force max component initial, final = 0.0019155297 0.0017897252 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026959 | 0.026959 | 0.026959 | 0.0 | 92.61 Bond | 6.595e-06 | 6.595e-06 | 6.595e-06 | 0.0 | 0.02 Kspace | 0.00013195 | 0.00013195 | 0.00013195 | 0.0 | 0.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018452 | 0.0018452 | 0.0018452 | 0.0 | 6.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001677 | | | 0.58 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 57 =========================== Changing box ... triclinic box = (-2.9789879e-06 -2.9939577e-06 -2.9939577e-06) to (6.4432659 6.4756441 6.4756441) with tilt (-2.034506e-14 7.52954e-15 -1.023515e-14) triclinic box = (-2.9789879e-06 -2.9789879e-06 -2.9939577e-06) to (6.4432659 6.4432659 6.4756441) with tilt (-2.034506e-14 7.52954e-15 -1.023515e-14) triclinic box = (-2.9789879e-06 -2.9789879e-06 -2.9789879e-06) to (6.4432659 6.4432659 6.4432659) with tilt (-2.034506e-14 7.52954e-15 -1.023515e-14) triclinic box = (-2.9789879e-06 -2.9789879e-06 -2.9789879e-06) to (6.4432659 6.4432659 6.4432659) with tilt (-2.0243334e-14 7.52954e-15 -1.023515e-14) triclinic box = (-2.9789879e-06 -2.9789879e-06 -2.9789879e-06) to (6.4432659 6.4432659 6.4432659) with tilt (-2.0243334e-14 7.4918923e-15 -1.023515e-14) triclinic box = (-2.9789879e-06 -2.9789879e-06 -2.9789879e-06) to (6.4432659 6.4432659 6.4432659) with tilt (-2.0243334e-14 7.4918923e-15 -1.0183974e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192593 estimated absolute RMS force accuracy = 1.6063028e-05 estimated relative force accuracy = 1.1155156e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0016419596 -11.399407 594754.47 594754.41 594754.41 0.0025531931 0.0018910798 0.0012996863 -11.399407 594754.47 594754.41 594754.41 0.0025531931 0.0018910798 0.0012996863 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9797364e-06 -2.9789879e-06 -2.9789879e-06) to (6.4448848 6.4432659 6.4432659) with tilt (-2.0243334e-14 7.4918923e-15 -1.0183974e-14) triclinic box = (-2.9797364e-06 -2.9797364e-06 -2.9789879e-06) to (6.4448848 6.4448848 6.4432659) with tilt (-2.0243334e-14 7.4918923e-15 -1.0183974e-14) triclinic box = (-2.9797364e-06 -2.9797364e-06 -2.9797364e-06) to (6.4448848 6.4448848 6.4448848) with tilt (-2.0243334e-14 7.4918923e-15 -1.0183974e-14) triclinic box = (-2.9797364e-06 -2.9797364e-06 -2.9797364e-06) to (6.4448848 6.4448848 6.4448848) with tilt (-2.0248421e-14 7.4918923e-15 -1.0183974e-14) triclinic box = (-2.9797364e-06 -2.9797364e-06 -2.9797364e-06) to (6.4448848 6.4448848 6.4448848) with tilt (-2.0248421e-14 7.4937747e-15 -1.0183974e-14) triclinic box = (-2.9797364e-06 -2.9797364e-06 -2.9797364e-06) to (6.4448848 6.4448848 6.4448848) with tilt (-2.0248421e-14 7.4937747e-15 -1.0186533e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192335 estimated absolute RMS force accuracy = 1.606184e-05 estimated relative force accuracy = 1.1154331e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0016493126 -11.396996 593552.88 593552.86 593552.82 0.0066833469 0.0024771351 0.0038625323 -11.396996 593552.88 593552.86 593552.82 0.0066833469 0.0024771351 0.0038625323 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9804849e-06 -2.9797364e-06 -2.9797364e-06) to (6.4465037 6.4448848 6.4448848) with tilt (-2.0248421e-14 7.4937747e-15 -1.0186533e-14) triclinic box = (-2.9804849e-06 -2.9804849e-06 -2.9797364e-06) to (6.4465037 6.4465037 6.4448848) with tilt (-2.0248421e-14 7.4937747e-15 -1.0186533e-14) triclinic box = (-2.9804849e-06 -2.9804849e-06 -2.9804849e-06) to (6.4465037 6.4465037 6.4465037) with tilt (-2.0248421e-14 7.4937747e-15 -1.0186533e-14) triclinic box = (-2.9804849e-06 -2.9804849e-06 -2.9804849e-06) to (6.4465037 6.4465037 6.4465037) with tilt (-2.0253507e-14 7.4937747e-15 -1.0186533e-14) triclinic box = (-2.9804849e-06 -2.9804849e-06 -2.9804849e-06) to (6.4465037 6.4465037 6.4465037) with tilt (-2.0253507e-14 7.495657e-15 -1.0186533e-14) triclinic box = (-2.9804849e-06 -2.9804849e-06 -2.9804849e-06) to (6.4465037 6.4465037 6.4465037) with tilt (-2.0253507e-14 7.495657e-15 -1.0189092e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18192076 estimated absolute RMS force accuracy = 1.6060653e-05 estimated relative force accuracy = 1.1153506e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0016572786 -11.394582 592354.17 592354.14 592354.14 0.0074635527 0.0066368181 -0.0068068963 -11.394582 592354.17 592354.14 592354.14 0.0074635527 0.0066368181 -0.0068068963 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33580 ave 33580 max 33580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33580 Ave neighs/atom = 1679 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9812334e-06 -2.9804849e-06 -2.9804849e-06) to (6.4481226 6.4465037 6.4465037) with tilt (-2.0253507e-14 7.495657e-15 -1.0189092e-14) triclinic box = (-2.9812334e-06 -2.9812333e-06 -2.9804849e-06) to (6.4481226 6.4481226 6.4465037) with tilt (-2.0253507e-14 7.495657e-15 -1.0189092e-14) triclinic box = (-2.9812334e-06 -2.9812333e-06 -2.9812333e-06) to (6.4481226 6.4481226 6.4481226) with tilt (-2.0253507e-14 7.495657e-15 -1.0189092e-14) triclinic box = (-2.9812334e-06 -2.9812333e-06 -2.9812333e-06) to (6.4481226 6.4481226 6.4481226) with tilt (-2.0258593e-14 7.495657e-15 -1.0189092e-14) triclinic box = (-2.9812334e-06 -2.9812333e-06 -2.9812333e-06) to (6.4481226 6.4481226 6.4481226) with tilt (-2.0258593e-14 7.4975394e-15 -1.0189092e-14) triclinic box = (-2.9812334e-06 -2.9812333e-06 -2.9812333e-06) to (6.4481226 6.4481226 6.4481226) with tilt (-2.0258593e-14 7.4975394e-15 -1.0191651e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18191817 estimated absolute RMS force accuracy = 1.6059467e-05 estimated relative force accuracy = 1.1152682e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0016638501 -11.392153 591159.35 591159.35 591159.41 0.0079341522 -0.0046711754 -0.022731794 -11.392153 591159.35 591159.35 591159.41 0.0079341522 -0.0046711754 -0.022731794 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9819818e-06 -2.9812333e-06 -2.9812333e-06) to (6.4497415 6.4481226 6.4481226) with tilt (-2.0258593e-14 7.4975394e-15 -1.0191651e-14) triclinic box = (-2.9819818e-06 -2.9819818e-06 -2.9812333e-06) to (6.4497415 6.4497415 6.4481226) with tilt (-2.0258593e-14 7.4975394e-15 -1.0191651e-14) triclinic box = (-2.9819818e-06 -2.9819818e-06 -2.9819818e-06) to (6.4497415 6.4497415 6.4497415) with tilt (-2.0258593e-14 7.4975394e-15 -1.0191651e-14) triclinic box = (-2.9819818e-06 -2.9819818e-06 -2.9819818e-06) to (6.4497415 6.4497415 6.4497415) with tilt (-2.0263679e-14 7.4975394e-15 -1.0191651e-14) triclinic box = (-2.9819818e-06 -2.9819818e-06 -2.9819818e-06) to (6.4497415 6.4497415 6.4497415) with tilt (-2.0263679e-14 7.4994218e-15 -1.0191651e-14) triclinic box = (-2.9819818e-06 -2.9819818e-06 -2.9819818e-06) to (6.4497415 6.4497415 6.4497415) with tilt (-2.0263679e-14 7.4994218e-15 -1.0194209e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18191558 estimated absolute RMS force accuracy = 1.6058282e-05 estimated relative force accuracy = 1.1151859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0016712154 -11.389733 589966.08 589966.11 589966.09 -0.013765403 0.0070191344 0.0025637477 -11.389733 589966.08 589966.11 589966.09 -0.013765403 0.0070191344 0.0025637477 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9827303e-06 -2.9819818e-06 -2.9819818e-06) to (6.4513604 6.4497415 6.4497415) with tilt (-2.0263679e-14 7.4994218e-15 -1.0194209e-14) triclinic box = (-2.9827303e-06 -2.9827303e-06 -2.9819818e-06) to (6.4513604 6.4513604 6.4497415) with tilt (-2.0263679e-14 7.4994218e-15 -1.0194209e-14) triclinic box = (-2.9827303e-06 -2.9827303e-06 -2.9827303e-06) to (6.4513604 6.4513604 6.4513604) with tilt (-2.0263679e-14 7.4994218e-15 -1.0194209e-14) triclinic box = (-2.9827303e-06 -2.9827303e-06 -2.9827303e-06) to (6.4513604 6.4513604 6.4513604) with tilt (-2.0268766e-14 7.4994218e-15 -1.0194209e-14) triclinic box = (-2.9827303e-06 -2.9827303e-06 -2.9827303e-06) to (6.4513604 6.4513604 6.4513604) with tilt (-2.0268766e-14 7.5013042e-15 -1.0194209e-14) triclinic box = (-2.9827303e-06 -2.9827303e-06 -2.9827303e-06) to (6.4513604 6.4513604 6.4513604) with tilt (-2.0268766e-14 7.5013042e-15 -1.0196768e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18191299 estimated absolute RMS force accuracy = 1.6057098e-05 estimated relative force accuracy = 1.1151037e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0016792685 -11.387323 588774.67 588774.66 588774.63 0.0075908721 0.0097003302 0.0070375484 -11.387323 588774.67 588774.66 588774.63 0.0075908721 0.0097003302 0.0070375484 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9834788e-06 -2.9827303e-06 -2.9827303e-06) to (6.4529793 6.4513604 6.4513604) with tilt (-2.0268766e-14 7.5013042e-15 -1.0196768e-14) triclinic box = (-2.9834788e-06 -2.9834788e-06 -2.9827303e-06) to (6.4529793 6.4529793 6.4513604) with tilt (-2.0268766e-14 7.5013042e-15 -1.0196768e-14) triclinic box = (-2.9834788e-06 -2.9834788e-06 -2.9834788e-06) to (6.4529793 6.4529793 6.4529793) with tilt (-2.0268766e-14 7.5013042e-15 -1.0196768e-14) triclinic box = (-2.9834788e-06 -2.9834788e-06 -2.9834788e-06) to (6.4529793 6.4529793 6.4529793) with tilt (-2.0273852e-14 7.5013042e-15 -1.0196768e-14) triclinic box = (-2.9834788e-06 -2.9834788e-06 -2.9834788e-06) to (6.4529793 6.4529793 6.4529793) with tilt (-2.0273852e-14 7.5031866e-15 -1.0196768e-14) triclinic box = (-2.9834788e-06 -2.9834788e-06 -2.9834788e-06) to (6.4529793 6.4529793 6.4529793) with tilt (-2.0273852e-14 7.5031866e-15 -1.0199327e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18191041 estimated absolute RMS force accuracy = 1.6055915e-05 estimated relative force accuracy = 1.1150216e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0016873406 -11.384906 587586.83 587586.82 587586.82 0.021849702 -0.011364368 -0.0032706594 -11.384906 587586.83 587586.82 587586.82 0.021849702 -0.011364368 -0.0032706594 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9842273e-06 -2.9834788e-06 -2.9834788e-06) to (6.4545982 6.4529793 6.4529793) with tilt (-2.0273852e-14 7.5031866e-15 -1.0199327e-14) triclinic box = (-2.9842273e-06 -2.9842273e-06 -2.9834788e-06) to (6.4545982 6.4545982 6.4529793) with tilt (-2.0273852e-14 7.5031866e-15 -1.0199327e-14) triclinic box = (-2.9842273e-06 -2.9842273e-06 -2.9842273e-06) to (6.4545982 6.4545982 6.4545982) with tilt (-2.0273852e-14 7.5031866e-15 -1.0199327e-14) triclinic box = (-2.9842273e-06 -2.9842273e-06 -2.9842273e-06) to (6.4545982 6.4545982 6.4545982) with tilt (-2.0278938e-14 7.5031866e-15 -1.0199327e-14) triclinic box = (-2.9842273e-06 -2.9842273e-06 -2.9842273e-06) to (6.4545982 6.4545982 6.4545982) with tilt (-2.0278938e-14 7.505069e-15 -1.0199327e-14) triclinic box = (-2.9842273e-06 -2.9842273e-06 -2.9842273e-06) to (6.4545982 6.4545982 6.4545982) with tilt (-2.0278938e-14 7.505069e-15 -1.0201886e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18190782 estimated absolute RMS force accuracy = 1.6054733e-05 estimated relative force accuracy = 1.1149395e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0016936055 -11.382475 586401.75 586401.78 586401.75 -0.012460586 0.025205203 0.00420514 -11.382475 586401.75 586401.78 586401.75 -0.012460586 0.025205203 0.00420514 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33484 Ave neighs/atom = 1674.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9849758e-06 -2.9842273e-06 -2.9842273e-06) to (6.4562172 6.4545982 6.4545982) with tilt (-2.0278938e-14 7.505069e-15 -1.0201886e-14) triclinic box = (-2.9849758e-06 -2.9849758e-06 -2.9842273e-06) to (6.4562172 6.4562172 6.4545982) with tilt (-2.0278938e-14 7.505069e-15 -1.0201886e-14) triclinic box = (-2.9849758e-06 -2.9849758e-06 -2.9849758e-06) to (6.4562172 6.4562172 6.4562172) with tilt (-2.0278938e-14 7.505069e-15 -1.0201886e-14) triclinic box = (-2.9849758e-06 -2.9849758e-06 -2.9849758e-06) to (6.4562172 6.4562172 6.4562172) with tilt (-2.0284024e-14 7.505069e-15 -1.0201886e-14) triclinic box = (-2.9849758e-06 -2.9849758e-06 -2.9849758e-06) to (6.4562172 6.4562172 6.4562172) with tilt (-2.0284024e-14 7.5069513e-15 -1.0201886e-14) triclinic box = (-2.9849758e-06 -2.9849758e-06 -2.9849758e-06) to (6.4562172 6.4562172 6.4562172) with tilt (-2.0284024e-14 7.5069513e-15 -1.0204444e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18190524 estimated absolute RMS force accuracy = 1.6053553e-05 estimated relative force accuracy = 1.1148575e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017011169 -11.380071 585217.7 585217.72 585217.74 -0.007146852 -0.01142515 -0.01265161 -11.380071 585217.7 585217.72 585217.74 -0.007146852 -0.01142515 -0.01265161 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33388 ave 33388 max 33388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33388 Ave neighs/atom = 1669.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9857243e-06 -2.9849758e-06 -2.9849758e-06) to (6.4578361 6.4562172 6.4562172) with tilt (-2.0284024e-14 7.5069513e-15 -1.0204444e-14) triclinic box = (-2.9857243e-06 -2.9857243e-06 -2.9849758e-06) to (6.4578361 6.4578361 6.4562172) with tilt (-2.0284024e-14 7.5069513e-15 -1.0204444e-14) triclinic box = (-2.9857243e-06 -2.9857243e-06 -2.9857243e-06) to (6.4578361 6.4578361 6.4578361) with tilt (-2.0284024e-14 7.5069513e-15 -1.0204444e-14) triclinic box = (-2.9857243e-06 -2.9857243e-06 -2.9857243e-06) to (6.4578361 6.4578361 6.4578361) with tilt (-2.0289111e-14 7.5069513e-15 -1.0204444e-14) triclinic box = (-2.9857243e-06 -2.9857243e-06 -2.9857243e-06) to (6.4578361 6.4578361 6.4578361) with tilt (-2.0289111e-14 7.5088337e-15 -1.0204444e-14) triclinic box = (-2.9857243e-06 -2.9857243e-06 -2.9857243e-06) to (6.4578361 6.4578361 6.4578361) with tilt (-2.0289111e-14 7.5088337e-15 -1.0207003e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18190265 estimated absolute RMS force accuracy = 1.6052373e-05 estimated relative force accuracy = 1.1147756e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017093351 -11.377653 584037.14 584037.13 584037.15 -0.0062528007 0.00079476454 0.0051783413 -11.377653 584037.14 584037.13 584037.15 -0.0062528007 0.00079476454 0.0051783413 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33388 ave 33388 max 33388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33388 Ave neighs/atom = 1669.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9864728e-06 -2.9857243e-06 -2.9857243e-06) to (6.459455 6.4578361 6.4578361) with tilt (-2.0289111e-14 7.5088337e-15 -1.0207003e-14) triclinic box = (-2.9864728e-06 -2.9864728e-06 -2.9857243e-06) to (6.459455 6.459455 6.4578361) with tilt (-2.0289111e-14 7.5088337e-15 -1.0207003e-14) triclinic box = (-2.9864728e-06 -2.9864728e-06 -2.9864728e-06) to (6.459455 6.459455 6.459455) with tilt (-2.0289111e-14 7.5088337e-15 -1.0207003e-14) triclinic box = (-2.9864728e-06 -2.9864728e-06 -2.9864728e-06) to (6.459455 6.459455 6.459455) with tilt (-2.0294197e-14 7.5088337e-15 -1.0207003e-14) triclinic box = (-2.9864728e-06 -2.9864728e-06 -2.9864728e-06) to (6.459455 6.459455 6.459455) with tilt (-2.0294197e-14 7.5107161e-15 -1.0207003e-14) triclinic box = (-2.9864728e-06 -2.9864728e-06 -2.9864728e-06) to (6.459455 6.459455 6.459455) with tilt (-2.0294197e-14 7.5107161e-15 -1.0209562e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18190007 estimated absolute RMS force accuracy = 1.6051195e-05 estimated relative force accuracy = 1.1146938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017163753 -11.37523 582859.47 582859.45 582859.46 0.0086874243 0.0082261053 -0.0019289066 -11.37523 582859.47 582859.45 582859.46 0.0086874243 0.0082261053 -0.0019289066 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33388 ave 33388 max 33388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33388 Ave neighs/atom = 1669.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9872213e-06 -2.9864728e-06 -2.9864728e-06) to (6.4610739 6.459455 6.459455) with tilt (-2.0294197e-14 7.5107161e-15 -1.0209562e-14) triclinic box = (-2.9872213e-06 -2.9872213e-06 -2.9864728e-06) to (6.4610739 6.4610739 6.459455) with tilt (-2.0294197e-14 7.5107161e-15 -1.0209562e-14) triclinic box = (-2.9872213e-06 -2.9872213e-06 -2.9872213e-06) to (6.4610739 6.4610739 6.4610739) with tilt (-2.0294197e-14 7.5107161e-15 -1.0209562e-14) triclinic box = (-2.9872213e-06 -2.9872213e-06 -2.9872213e-06) to (6.4610739 6.4610739 6.4610739) with tilt (-2.0299283e-14 7.5107161e-15 -1.0209562e-14) triclinic box = (-2.9872213e-06 -2.9872213e-06 -2.9872213e-06) to (6.4610739 6.4610739 6.4610739) with tilt (-2.0299283e-14 7.5125985e-15 -1.0209562e-14) triclinic box = (-2.9872213e-06 -2.9872213e-06 -2.9872213e-06) to (6.4610739 6.4610739 6.4610739) with tilt (-2.0299283e-14 7.5125985e-15 -1.0212121e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18189749 estimated absolute RMS force accuracy = 1.6050017e-05 estimated relative force accuracy = 1.114612e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017232092 -11.37282 581682.87 581682.84 581682.89 -0.018369968 0.024912271 -0.014823346 -11.37282 581682.87 581682.84 581682.89 -0.018369968 0.024912271 -0.014823346 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33388 ave 33388 max 33388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33388 Ave neighs/atom = 1669.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9879698e-06 -2.9872213e-06 -2.9872213e-06) to (6.4626928 6.4610739 6.4610739) with tilt (-2.0299283e-14 7.5125985e-15 -1.0212121e-14) triclinic box = (-2.9879698e-06 -2.9879698e-06 -2.9872213e-06) to (6.4626928 6.4626928 6.4610739) with tilt (-2.0299283e-14 7.5125985e-15 -1.0212121e-14) triclinic box = (-2.9879698e-06 -2.9879698e-06 -2.9879697e-06) to (6.4626928 6.4626928 6.4626928) with tilt (-2.0299283e-14 7.5125985e-15 -1.0212121e-14) triclinic box = (-2.9879698e-06 -2.9879698e-06 -2.9879697e-06) to (6.4626928 6.4626928 6.4626928) with tilt (-2.030437e-14 7.5125985e-15 -1.0212121e-14) triclinic box = (-2.9879698e-06 -2.9879698e-06 -2.9879697e-06) to (6.4626928 6.4626928 6.4626928) with tilt (-2.030437e-14 7.5144809e-15 -1.0212121e-14) triclinic box = (-2.9879698e-06 -2.9879698e-06 -2.9879697e-06) to (6.4626928 6.4626928 6.4626928) with tilt (-2.030437e-14 7.5144809e-15 -1.021468e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1818949 estimated absolute RMS force accuracy = 1.6048841e-05 estimated relative force accuracy = 1.1145303e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017321464 -11.370398 580510.69 580510.7 580510.7 0.01003226 -0.020743423 0.026137856 -11.370398 580510.69 580510.7 580510.7 0.01003226 -0.020743423 0.026137856 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9887183e-06 -2.9879698e-06 -2.9879697e-06) to (6.4643117 6.4626928 6.4626928) with tilt (-2.030437e-14 7.5144809e-15 -1.021468e-14) triclinic box = (-2.9887183e-06 -2.9887182e-06 -2.9879697e-06) to (6.4643117 6.4643117 6.4626928) with tilt (-2.030437e-14 7.5144809e-15 -1.021468e-14) triclinic box = (-2.9887183e-06 -2.9887182e-06 -2.9887182e-06) to (6.4643117 6.4643117 6.4643117) with tilt (-2.030437e-14 7.5144809e-15 -1.021468e-14) triclinic box = (-2.9887183e-06 -2.9887182e-06 -2.9887182e-06) to (6.4643117 6.4643117 6.4643117) with tilt (-2.0309456e-14 7.5144809e-15 -1.021468e-14) triclinic box = (-2.9887183e-06 -2.9887182e-06 -2.9887182e-06) to (6.4643117 6.4643117 6.4643117) with tilt (-2.0309456e-14 7.5163633e-15 -1.021468e-14) triclinic box = (-2.9887183e-06 -2.9887182e-06 -2.9887182e-06) to (6.4643117 6.4643117 6.4643117) with tilt (-2.0309456e-14 7.5163633e-15 -1.0217238e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18189232 estimated absolute RMS force accuracy = 1.6047666e-05 estimated relative force accuracy = 1.1144487e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017382509 -11.367987 579339.2 579339.19 579339.2 -0.00030558185 -0.0090709003 0.014743777 -11.367987 579339.2 579339.19 579339.2 -0.00030558185 -0.0090709003 0.014743777 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9894667e-06 -2.9887182e-06 -2.9887182e-06) to (6.4659306 6.4643117 6.4643117) with tilt (-2.0309456e-14 7.5163633e-15 -1.0217238e-14) triclinic box = (-2.9894667e-06 -2.9894667e-06 -2.9887182e-06) to (6.4659306 6.4659306 6.4643117) with tilt (-2.0309456e-14 7.5163633e-15 -1.0217238e-14) triclinic box = (-2.9894667e-06 -2.9894667e-06 -2.9894667e-06) to (6.4659306 6.4659306 6.4659306) with tilt (-2.0309456e-14 7.5163633e-15 -1.0217238e-14) triclinic box = (-2.9894667e-06 -2.9894667e-06 -2.9894667e-06) to (6.4659306 6.4659306 6.4659306) with tilt (-2.0314542e-14 7.5163633e-15 -1.0217238e-14) triclinic box = (-2.9894667e-06 -2.9894667e-06 -2.9894667e-06) to (6.4659306 6.4659306 6.4659306) with tilt (-2.0314542e-14 7.5182457e-15 -1.0217238e-14) triclinic box = (-2.9894667e-06 -2.9894667e-06 -2.9894667e-06) to (6.4659306 6.4659306 6.4659306) with tilt (-2.0314542e-14 7.5182457e-15 -1.0219797e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18188974 estimated absolute RMS force accuracy = 1.6046492e-05 estimated relative force accuracy = 1.1143672e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017456839 -11.365577 578170.33 578170.32 578170.33 0.025298415 -0.0059897913 0.0086965547 -11.365577 578170.33 578170.32 578170.33 0.025298415 -0.0059897913 0.0086965547 Loop time of 5.31e-07 on 1 procs for 0 steps with 20 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9902152e-06 -2.9894667e-06 -2.9894667e-06) to (6.4675495 6.4659306 6.4659306) with tilt (-2.0314542e-14 7.5182457e-15 -1.0219797e-14) triclinic box = (-2.9902152e-06 -2.9902152e-06 -2.9894667e-06) to (6.4675495 6.4675495 6.4659306) with tilt (-2.0314542e-14 7.5182457e-15 -1.0219797e-14) triclinic box = (-2.9902152e-06 -2.9902152e-06 -2.9902152e-06) to (6.4675495 6.4675495 6.4675495) with tilt (-2.0314542e-14 7.5182457e-15 -1.0219797e-14) triclinic box = (-2.9902152e-06 -2.9902152e-06 -2.9902152e-06) to (6.4675495 6.4675495 6.4675495) with tilt (-2.0319628e-14 7.5182457e-15 -1.0219797e-14) triclinic box = (-2.9902152e-06 -2.9902152e-06 -2.9902152e-06) to (6.4675495 6.4675495 6.4675495) with tilt (-2.0319628e-14 7.520128e-15 -1.0219797e-14) triclinic box = (-2.9902152e-06 -2.9902152e-06 -2.9902152e-06) to (6.4675495 6.4675495 6.4675495) with tilt (-2.0319628e-14 7.520128e-15 -1.0222356e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18188716 estimated absolute RMS force accuracy = 1.6045319e-05 estimated relative force accuracy = 1.1142857e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017534853 -11.363147 577006.2 577006.21 577006.17 0.0027902896 0.013739722 -0.0097796172 -11.363147 577006.2 577006.21 577006.17 0.0027902896 0.013739722 -0.0097796172 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9909637e-06 -2.9902152e-06 -2.9902152e-06) to (6.4691684 6.4675495 6.4675495) with tilt (-2.0319628e-14 7.520128e-15 -1.0222356e-14) triclinic box = (-2.9909637e-06 -2.9909637e-06 -2.9902152e-06) to (6.4691684 6.4691684 6.4675495) with tilt (-2.0319628e-14 7.520128e-15 -1.0222356e-14) triclinic box = (-2.9909637e-06 -2.9909637e-06 -2.9909637e-06) to (6.4691684 6.4691684 6.4691684) with tilt (-2.0319628e-14 7.520128e-15 -1.0222356e-14) triclinic box = (-2.9909637e-06 -2.9909637e-06 -2.9909637e-06) to (6.4691684 6.4691684 6.4691684) with tilt (-2.0324715e-14 7.520128e-15 -1.0222356e-14) triclinic box = (-2.9909637e-06 -2.9909637e-06 -2.9909637e-06) to (6.4691684 6.4691684 6.4691684) with tilt (-2.0324715e-14 7.5220104e-15 -1.0222356e-14) triclinic box = (-2.9909637e-06 -2.9909637e-06 -2.9909637e-06) to (6.4691684 6.4691684 6.4691684) with tilt (-2.0324715e-14 7.5220104e-15 -1.0224915e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18188458 estimated absolute RMS force accuracy = 1.6044147e-05 estimated relative force accuracy = 1.1142044e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017607638 -11.360736 575842.02 575842.07 575842.05 -0.0081113325 -0.0025357993 0.0095965322 -11.360736 575842.02 575842.07 575842.05 -0.0081113325 -0.0025357993 0.0095965322 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9917122e-06 -2.9909637e-06 -2.9909637e-06) to (6.4707874 6.4691684 6.4691684) with tilt (-2.0324715e-14 7.5220104e-15 -1.0224915e-14) triclinic box = (-2.9917122e-06 -2.9917122e-06 -2.9909637e-06) to (6.4707874 6.4707874 6.4691684) with tilt (-2.0324715e-14 7.5220104e-15 -1.0224915e-14) triclinic box = (-2.9917122e-06 -2.9917122e-06 -2.9917122e-06) to (6.4707874 6.4707874 6.4707874) with tilt (-2.0324715e-14 7.5220104e-15 -1.0224915e-14) triclinic box = (-2.9917122e-06 -2.9917122e-06 -2.9917122e-06) to (6.4707874 6.4707874 6.4707874) with tilt (-2.0329801e-14 7.5220104e-15 -1.0224915e-14) triclinic box = (-2.9917122e-06 -2.9917122e-06 -2.9917122e-06) to (6.4707874 6.4707874 6.4707874) with tilt (-2.0329801e-14 7.5238928e-15 -1.0224915e-14) triclinic box = (-2.9917122e-06 -2.9917122e-06 -2.9917122e-06) to (6.4707874 6.4707874 6.4707874) with tilt (-2.0329801e-14 7.5238928e-15 -1.0227474e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.181882 estimated absolute RMS force accuracy = 1.6042976e-05 estimated relative force accuracy = 1.114123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.00176774 -11.358337 574679.79 574679.79 574679.79 -0.010257391 -0.0022581788 -0.0020569382 -11.358337 574679.79 574679.79 574679.79 -0.010257391 -0.0022581788 -0.0020569382 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9924607e-06 -2.9917122e-06 -2.9917122e-06) to (6.4724063 6.4707874 6.4707874) with tilt (-2.0329801e-14 7.5238928e-15 -1.0227474e-14) triclinic box = (-2.9924607e-06 -2.9924607e-06 -2.9917122e-06) to (6.4724063 6.4724063 6.4707874) with tilt (-2.0329801e-14 7.5238928e-15 -1.0227474e-14) triclinic box = (-2.9924607e-06 -2.9924607e-06 -2.9924607e-06) to (6.4724063 6.4724063 6.4724063) with tilt (-2.0329801e-14 7.5238928e-15 -1.0227474e-14) triclinic box = (-2.9924607e-06 -2.9924607e-06 -2.9924607e-06) to (6.4724063 6.4724063 6.4724063) with tilt (-2.0334887e-14 7.5238928e-15 -1.0227474e-14) triclinic box = (-2.9924607e-06 -2.9924607e-06 -2.9924607e-06) to (6.4724063 6.4724063 6.4724063) with tilt (-2.0334887e-14 7.5257752e-15 -1.0227474e-14) triclinic box = (-2.9924607e-06 -2.9924607e-06 -2.9924607e-06) to (6.4724063 6.4724063 6.4724063) with tilt (-2.0334887e-14 7.5257752e-15 -1.0230032e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187942 estimated absolute RMS force accuracy = 1.6041807e-05 estimated relative force accuracy = 1.1140418e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017754118 -11.3559 573523.5 573523.49 573523.49 -0.019055648 0.010983416 -0.01194403 -11.3559 573523.5 573523.49 573523.49 -0.019055648 0.010983416 -0.01194403 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9932092e-06 -2.9924607e-06 -2.9924607e-06) to (6.4740252 6.4724063 6.4724063) with tilt (-2.0334887e-14 7.5257752e-15 -1.0230032e-14) triclinic box = (-2.9932092e-06 -2.9932092e-06 -2.9924607e-06) to (6.4740252 6.4740252 6.4724063) with tilt (-2.0334887e-14 7.5257752e-15 -1.0230032e-14) triclinic box = (-2.9932092e-06 -2.9932092e-06 -2.9932092e-06) to (6.4740252 6.4740252 6.4740252) with tilt (-2.0334887e-14 7.5257752e-15 -1.0230032e-14) triclinic box = (-2.9932092e-06 -2.9932092e-06 -2.9932092e-06) to (6.4740252 6.4740252 6.4740252) with tilt (-2.0339973e-14 7.5257752e-15 -1.0230032e-14) triclinic box = (-2.9932092e-06 -2.9932092e-06 -2.9932092e-06) to (6.4740252 6.4740252 6.4740252) with tilt (-2.0339973e-14 7.5276576e-15 -1.0230032e-14) triclinic box = (-2.9932092e-06 -2.9932092e-06 -2.9932092e-06) to (6.4740252 6.4740252 6.4740252) with tilt (-2.0339973e-14 7.5276576e-15 -1.0232591e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187684 estimated absolute RMS force accuracy = 1.6040638e-05 estimated relative force accuracy = 1.1139607e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017828267 -11.353498 572366.26 572366.24 572366.29 0.0028322758 0.0078268247 0.0034291364 -11.353498 572366.26 572366.24 572366.29 0.0028322758 0.0078268247 0.0034291364 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9939577e-06 -2.9932092e-06 -2.9932092e-06) to (6.4756441 6.4740252 6.4740252) with tilt (-2.0339973e-14 7.5276576e-15 -1.0232591e-14) triclinic box = (-2.9939577e-06 -2.9939577e-06 -2.9932092e-06) to (6.4756441 6.4756441 6.4740252) with tilt (-2.0339973e-14 7.5276576e-15 -1.0232591e-14) triclinic box = (-2.9939577e-06 -2.9939577e-06 -2.9939577e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.0339973e-14 7.5276576e-15 -1.0232591e-14) triclinic box = (-2.9939577e-06 -2.9939577e-06 -2.9939577e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.034506e-14 7.5276576e-15 -1.0232591e-14) triclinic box = (-2.9939577e-06 -2.9939577e-06 -2.9939577e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.034506e-14 7.52954e-15 -1.0232591e-14) triclinic box = (-2.9939577e-06 -2.9939577e-06 -2.9939577e-06) to (6.4756441 6.4756441 6.4756441) with tilt (-2.034506e-14 7.52954e-15 -1.023515e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187427 estimated absolute RMS force accuracy = 1.603947e-05 estimated relative force accuracy = 1.1138796e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017897252 -11.351092 571211.91 571211.93 571211.93 0.012888858 0.015017118 0.017938247 -11.351092 571211.91 571211.93 571211.93 0.012888858 0.015017118 0.017938247 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9947062e-06 -2.9939577e-06 -2.9939577e-06) to (6.477263 6.4756441 6.4756441) with tilt (-2.034506e-14 7.52954e-15 -1.023515e-14) triclinic box = (-2.9947062e-06 -2.9947062e-06 -2.9939577e-06) to (6.477263 6.477263 6.4756441) with tilt (-2.034506e-14 7.52954e-15 -1.023515e-14) triclinic box = (-2.9947062e-06 -2.9947062e-06 -2.9947062e-06) to (6.477263 6.477263 6.477263) with tilt (-2.034506e-14 7.52954e-15 -1.023515e-14) triclinic box = (-2.9947062e-06 -2.9947062e-06 -2.9947062e-06) to (6.477263 6.477263 6.477263) with tilt (-2.0350146e-14 7.52954e-15 -1.023515e-14) triclinic box = (-2.9947062e-06 -2.9947062e-06 -2.9947062e-06) to (6.477263 6.477263 6.477263) with tilt (-2.0350146e-14 7.5314224e-15 -1.023515e-14) triclinic box = (-2.9947062e-06 -2.9947062e-06 -2.9947062e-06) to (6.477263 6.477263 6.477263) with tilt (-2.0350146e-14 7.5314224e-15 -1.0237709e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187169 estimated absolute RMS force accuracy = 1.6038304e-05 estimated relative force accuracy = 1.1137986e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0017974654 -11.348674 570061.38 570061.39 570061.39 -0.016693989 -0.0062626574 0.003485686 -11.348674 570061.38 570061.39 570061.39 -0.016693989 -0.0062626574 0.003485686 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9954547e-06 -2.9947062e-06 -2.9947062e-06) to (6.4788819 6.477263 6.477263) with tilt (-2.0350146e-14 7.5314224e-15 -1.0237709e-14) triclinic box = (-2.9954547e-06 -2.9954546e-06 -2.9947062e-06) to (6.4788819 6.4788819 6.477263) with tilt (-2.0350146e-14 7.5314224e-15 -1.0237709e-14) triclinic box = (-2.9954547e-06 -2.9954546e-06 -2.9954546e-06) to (6.4788819 6.4788819 6.4788819) with tilt (-2.0350146e-14 7.5314224e-15 -1.0237709e-14) triclinic box = (-2.9954547e-06 -2.9954546e-06 -2.9954546e-06) to (6.4788819 6.4788819 6.4788819) with tilt (-2.0355232e-14 7.5314224e-15 -1.0237709e-14) triclinic box = (-2.9954547e-06 -2.9954546e-06 -2.9954546e-06) to (6.4788819 6.4788819 6.4788819) with tilt (-2.0355232e-14 7.5333047e-15 -1.0237709e-14) triclinic box = (-2.9954547e-06 -2.9954546e-06 -2.9954546e-06) to (6.4788819 6.4788819 6.4788819) with tilt (-2.0355232e-14 7.5333047e-15 -1.0240267e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18186911 estimated absolute RMS force accuracy = 1.6037139e-05 estimated relative force accuracy = 1.1137176e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018052035 -11.346255 568914.2 568914.16 568914.2 0.010522342 0.0028517218 -0.01065636 -11.346255 568914.2 568914.16 568914.2 0.010522342 0.0028517218 -0.01065636 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33100 ave 33100 max 33100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33100 Ave neighs/atom = 1655 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9962031e-06 -2.9954546e-06 -2.9954546e-06) to (6.4805008 6.4788819 6.4788819) with tilt (-2.0355232e-14 7.5333047e-15 -1.0240267e-14) triclinic box = (-2.9962031e-06 -2.9962031e-06 -2.9954546e-06) to (6.4805008 6.4805008 6.4788819) with tilt (-2.0355232e-14 7.5333047e-15 -1.0240267e-14) triclinic box = (-2.9962031e-06 -2.9962031e-06 -2.9962031e-06) to (6.4805008 6.4805008 6.4805008) with tilt (-2.0355232e-14 7.5333047e-15 -1.0240267e-14) triclinic box = (-2.9962031e-06 -2.9962031e-06 -2.9962031e-06) to (6.4805008 6.4805008 6.4805008) with tilt (-2.0360318e-14 7.5333047e-15 -1.0240267e-14) triclinic box = (-2.9962031e-06 -2.9962031e-06 -2.9962031e-06) to (6.4805008 6.4805008 6.4805008) with tilt (-2.0360318e-14 7.5351871e-15 -1.0240267e-14) triclinic box = (-2.9962031e-06 -2.9962031e-06 -2.9962031e-06) to (6.4805008 6.4805008 6.4805008) with tilt (-2.0360318e-14 7.5351871e-15 -1.0242826e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18186654 estimated absolute RMS force accuracy = 1.6035974e-05 estimated relative force accuracy = 1.1136368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018127201 -11.343852 567766.51 567766.49 567766.53 0.020146184 0.01630578 -0.01861105 -11.343852 567766.51 567766.49 567766.53 0.020146184 0.01630578 -0.01861105 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33100 ave 33100 max 33100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33100 Ave neighs/atom = 1655 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9969516e-06 -2.9962031e-06 -2.9962031e-06) to (6.4821197 6.4805008 6.4805008) with tilt (-2.0360318e-14 7.5351871e-15 -1.0242826e-14) triclinic box = (-2.9969516e-06 -2.9969516e-06 -2.9962031e-06) to (6.4821197 6.4821197 6.4805008) with tilt (-2.0360318e-14 7.5351871e-15 -1.0242826e-14) triclinic box = (-2.9969516e-06 -2.9969516e-06 -2.9969516e-06) to (6.4821197 6.4821197 6.4821197) with tilt (-2.0360318e-14 7.5351871e-15 -1.0242826e-14) triclinic box = (-2.9969516e-06 -2.9969516e-06 -2.9969516e-06) to (6.4821197 6.4821197 6.4821197) with tilt (-2.0365405e-14 7.5351871e-15 -1.0242826e-14) triclinic box = (-2.9969516e-06 -2.9969516e-06 -2.9969516e-06) to (6.4821197 6.4821197 6.4821197) with tilt (-2.0365405e-14 7.5370695e-15 -1.0242826e-14) triclinic box = (-2.9969516e-06 -2.9969516e-06 -2.9969516e-06) to (6.4821197 6.4821197 6.4821197) with tilt (-2.0365405e-14 7.5370695e-15 -1.0245385e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18186396 estimated absolute RMS force accuracy = 1.6034811e-05 estimated relative force accuracy = 1.113556e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018207717 -11.341436 566623.38 566623.34 566623.33 0.0020262581 0.030114003 -0.015016051 -11.341436 566623.38 566623.34 566623.33 0.0020262581 0.030114003 -0.015016051 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33100 ave 33100 max 33100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33100 Ave neighs/atom = 1655 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9977001e-06 -2.9969516e-06 -2.9969516e-06) to (6.4837386 6.4821197 6.4821197) with tilt (-2.0365405e-14 7.5370695e-15 -1.0245385e-14) triclinic box = (-2.9977001e-06 -2.9977001e-06 -2.9969516e-06) to (6.4837386 6.4837386 6.4821197) with tilt (-2.0365405e-14 7.5370695e-15 -1.0245385e-14) triclinic box = (-2.9977001e-06 -2.9977001e-06 -2.9977001e-06) to (6.4837386 6.4837386 6.4837386) with tilt (-2.0365405e-14 7.5370695e-15 -1.0245385e-14) triclinic box = (-2.9977001e-06 -2.9977001e-06 -2.9977001e-06) to (6.4837386 6.4837386 6.4837386) with tilt (-2.0370491e-14 7.5370695e-15 -1.0245385e-14) triclinic box = (-2.9977001e-06 -2.9977001e-06 -2.9977001e-06) to (6.4837386 6.4837386 6.4837386) with tilt (-2.0370491e-14 7.5389519e-15 -1.0245385e-14) triclinic box = (-2.9977001e-06 -2.9977001e-06 -2.9977001e-06) to (6.4837386 6.4837386 6.4837386) with tilt (-2.0370491e-14 7.5389519e-15 -1.0247944e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18186139 estimated absolute RMS force accuracy = 1.6033649e-05 estimated relative force accuracy = 1.1134753e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018276925 -11.339021 565481.98 565481.97 565481.99 -0.0088918925 0.011396573 0.0031213755 -11.339021 565481.98 565481.97 565481.99 -0.0088918925 0.011396573 0.0031213755 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33100 ave 33100 max 33100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33100 Ave neighs/atom = 1655 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9984486e-06 -2.9977001e-06 -2.9977001e-06) to (6.4853576 6.4837386 6.4837386) with tilt (-2.0370491e-14 7.5389519e-15 -1.0247944e-14) triclinic box = (-2.9984486e-06 -2.9984486e-06 -2.9977001e-06) to (6.4853576 6.4853576 6.4837386) with tilt (-2.0370491e-14 7.5389519e-15 -1.0247944e-14) triclinic box = (-2.9984486e-06 -2.9984486e-06 -2.9984486e-06) to (6.4853576 6.4853576 6.4853576) with tilt (-2.0370491e-14 7.5389519e-15 -1.0247944e-14) triclinic box = (-2.9984486e-06 -2.9984486e-06 -2.9984486e-06) to (6.4853576 6.4853576 6.4853576) with tilt (-2.0375577e-14 7.5389519e-15 -1.0247944e-14) triclinic box = (-2.9984486e-06 -2.9984486e-06 -2.9984486e-06) to (6.4853576 6.4853576 6.4853576) with tilt (-2.0375577e-14 7.5408343e-15 -1.0247944e-14) triclinic box = (-2.9984486e-06 -2.9984486e-06 -2.9984486e-06) to (6.4853576 6.4853576 6.4853576) with tilt (-2.0375577e-14 7.5408343e-15 -1.0250503e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18185881 estimated absolute RMS force accuracy = 1.6032488e-05 estimated relative force accuracy = 1.1133947e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018342943 -11.336615 564342.14 564342.11 564342.1 -0.017739099 0.0094233704 0.014968524 -11.336615 564342.14 564342.11 564342.1 -0.017739099 0.0094233704 0.014968524 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33004 ave 33004 max 33004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33004 Ave neighs/atom = 1650.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9991971e-06 -2.9984486e-06 -2.9984486e-06) to (6.4869765 6.4853576 6.4853576) with tilt (-2.0375577e-14 7.5408343e-15 -1.0250503e-14) triclinic box = (-2.9991971e-06 -2.9991971e-06 -2.9984486e-06) to (6.4869765 6.4869765 6.4853576) with tilt (-2.0375577e-14 7.5408343e-15 -1.0250503e-14) triclinic box = (-2.9991971e-06 -2.9991971e-06 -2.9991971e-06) to (6.4869765 6.4869765 6.4869765) with tilt (-2.0375577e-14 7.5408343e-15 -1.0250503e-14) triclinic box = (-2.9991971e-06 -2.9991971e-06 -2.9991971e-06) to (6.4869765 6.4869765 6.4869765) with tilt (-2.0380664e-14 7.5408343e-15 -1.0250503e-14) triclinic box = (-2.9991971e-06 -2.9991971e-06 -2.9991971e-06) to (6.4869765 6.4869765 6.4869765) with tilt (-2.0380664e-14 7.5427167e-15 -1.0250503e-14) triclinic box = (-2.9991971e-06 -2.9991971e-06 -2.9991971e-06) to (6.4869765 6.4869765 6.4869765) with tilt (-2.0380664e-14 7.5427167e-15 -1.0253061e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18185624 estimated absolute RMS force accuracy = 1.6031328e-05 estimated relative force accuracy = 1.1133141e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018426008 -11.334201 563205.68 563205.67 563205.66 -0.029912636 0.0023092953 0.034657797 -11.334201 563205.68 563205.67 563205.66 -0.029912636 0.0023092953 0.034657797 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33004 ave 33004 max 33004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33004 Ave neighs/atom = 1650.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9999456e-06 -2.9991971e-06 -2.9991971e-06) to (6.4885954 6.4869765 6.4869765) with tilt (-2.0380664e-14 7.5427167e-15 -1.0253061e-14) triclinic box = (-2.9999456e-06 -2.9999456e-06 -2.9991971e-06) to (6.4885954 6.4885954 6.4869765) with tilt (-2.0380664e-14 7.5427167e-15 -1.0253061e-14) triclinic box = (-2.9999456e-06 -2.9999456e-06 -2.9999456e-06) to (6.4885954 6.4885954 6.4885954) with tilt (-2.0380664e-14 7.5427167e-15 -1.0253061e-14) triclinic box = (-2.9999456e-06 -2.9999456e-06 -2.9999456e-06) to (6.4885954 6.4885954 6.4885954) with tilt (-2.038575e-14 7.5427167e-15 -1.0253061e-14) triclinic box = (-2.9999456e-06 -2.9999456e-06 -2.9999456e-06) to (6.4885954 6.4885954 6.4885954) with tilt (-2.038575e-14 7.544599e-15 -1.0253061e-14) triclinic box = (-2.9999456e-06 -2.9999456e-06 -2.9999456e-06) to (6.4885954 6.4885954 6.4885954) with tilt (-2.038575e-14 7.544599e-15 -1.025562e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18185367 estimated absolute RMS force accuracy = 1.6030169e-05 estimated relative force accuracy = 1.1132336e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018499603 -11.331788 562071.76 562071.79 562071.77 0.014397606 0.010129908 0.0077555318 -11.331788 562071.76 562071.79 562071.77 0.014397606 0.010129908 0.0077555318 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32908 ave 32908 max 32908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32908 Ave neighs/atom = 1645.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0006941e-06 -2.9999456e-06 -2.9999456e-06) to (6.4902143 6.4885954 6.4885954) with tilt (-2.038575e-14 7.544599e-15 -1.025562e-14) triclinic box = (-3.0006941e-06 -3.0006941e-06 -2.9999456e-06) to (6.4902143 6.4902143 6.4885954) with tilt (-2.038575e-14 7.544599e-15 -1.025562e-14) triclinic box = (-3.0006941e-06 -3.0006941e-06 -3.0006941e-06) to (6.4902143 6.4902143 6.4902143) with tilt (-2.038575e-14 7.544599e-15 -1.025562e-14) triclinic box = (-3.0006941e-06 -3.0006941e-06 -3.0006941e-06) to (6.4902143 6.4902143 6.4902143) with tilt (-2.0390836e-14 7.544599e-15 -1.025562e-14) triclinic box = (-3.0006941e-06 -3.0006941e-06 -3.0006941e-06) to (6.4902143 6.4902143 6.4902143) with tilt (-2.0390836e-14 7.5464814e-15 -1.025562e-14) triclinic box = (-3.0006941e-06 -3.0006941e-06 -3.0006941e-06) to (6.4902143 6.4902143 6.4902143) with tilt (-2.0390836e-14 7.5464814e-15 -1.0258179e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18185109 estimated absolute RMS force accuracy = 1.6029011e-05 estimated relative force accuracy = 1.1131532e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018556279 -11.329391 560932.69 560932.67 560932.7 0.010146675 0.0063464614 -0.00059821045 -11.329391 560932.69 560932.67 560932.7 0.010146675 0.0063464614 -0.00059821045 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32908 ave 32908 max 32908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32908 Ave neighs/atom = 1645.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0014426e-06 -3.0006941e-06 -3.0006941e-06) to (6.4918332 6.4902143 6.4902143) with tilt (-2.0390836e-14 7.5464814e-15 -1.0258179e-14) triclinic box = (-3.0014426e-06 -3.0014426e-06 -3.0006941e-06) to (6.4918332 6.4918332 6.4902143) with tilt (-2.0390836e-14 7.5464814e-15 -1.0258179e-14) triclinic box = (-3.0014426e-06 -3.0014426e-06 -3.0014426e-06) to (6.4918332 6.4918332 6.4918332) with tilt (-2.0390836e-14 7.5464814e-15 -1.0258179e-14) triclinic box = (-3.0014426e-06 -3.0014426e-06 -3.0014426e-06) to (6.4918332 6.4918332 6.4918332) with tilt (-2.0395922e-14 7.5464814e-15 -1.0258179e-14) triclinic box = (-3.0014426e-06 -3.0014426e-06 -3.0014426e-06) to (6.4918332 6.4918332 6.4918332) with tilt (-2.0395922e-14 7.5483638e-15 -1.0258179e-14) triclinic box = (-3.0014426e-06 -3.0014426e-06 -3.0014426e-06) to (6.4918332 6.4918332 6.4918332) with tilt (-2.0395922e-14 7.5483638e-15 -1.0260738e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18184852 estimated absolute RMS force accuracy = 1.6027854e-05 estimated relative force accuracy = 1.1130729e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018645707 -11.326979 559803.36 559803.33 559803.32 0.0089385148 0.0075533369 -0.0057737327 -11.326979 559803.36 559803.33 559803.32 0.0089385148 0.0075533369 -0.0057737327 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32908 ave 32908 max 32908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32908 Ave neighs/atom = 1645.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0021911e-06 -3.0014426e-06 -3.0014426e-06) to (6.4934521 6.4918332 6.4918332) with tilt (-2.0395922e-14 7.5483638e-15 -1.0260738e-14) triclinic box = (-3.0021911e-06 -3.0021911e-06 -3.0014426e-06) to (6.4934521 6.4934521 6.4918332) with tilt (-2.0395922e-14 7.5483638e-15 -1.0260738e-14) triclinic box = (-3.0021911e-06 -3.0021911e-06 -3.002191e-06) to (6.4934521 6.4934521 6.4934521) with tilt (-2.0395922e-14 7.5483638e-15 -1.0260738e-14) triclinic box = (-3.0021911e-06 -3.0021911e-06 -3.002191e-06) to (6.4934521 6.4934521 6.4934521) with tilt (-2.0401009e-14 7.5483638e-15 -1.0260738e-14) triclinic box = (-3.0021911e-06 -3.0021911e-06 -3.002191e-06) to (6.4934521 6.4934521 6.4934521) with tilt (-2.0401009e-14 7.5502462e-15 -1.0260738e-14) triclinic box = (-3.0021911e-06 -3.0021911e-06 -3.002191e-06) to (6.4934521 6.4934521 6.4934521) with tilt (-2.0401009e-14 7.5502462e-15 -1.0263297e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18184595 estimated absolute RMS force accuracy = 1.6026699e-05 estimated relative force accuracy = 1.1129926e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018724476 -11.324565 558676.56 558676.57 558676.55 -0.016702072 -0.0073477892 0.017264663 -11.324565 558676.56 558676.57 558676.55 -0.016702072 -0.0073477892 0.017264663 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32812 ave 32812 max 32812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32812 Ave neighs/atom = 1640.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0029396e-06 -3.0021911e-06 -3.002191e-06) to (6.495071 6.4934521 6.4934521) with tilt (-2.0401009e-14 7.5502462e-15 -1.0263297e-14) triclinic box = (-3.0029396e-06 -3.0029395e-06 -3.002191e-06) to (6.495071 6.495071 6.4934521) with tilt (-2.0401009e-14 7.5502462e-15 -1.0263297e-14) triclinic box = (-3.0029396e-06 -3.0029395e-06 -3.0029395e-06) to (6.495071 6.495071 6.495071) with tilt (-2.0401009e-14 7.5502462e-15 -1.0263297e-14) triclinic box = (-3.0029396e-06 -3.0029395e-06 -3.0029395e-06) to (6.495071 6.495071 6.495071) with tilt (-2.0406095e-14 7.5502462e-15 -1.0263297e-14) triclinic box = (-3.0029396e-06 -3.0029395e-06 -3.0029395e-06) to (6.495071 6.495071 6.495071) with tilt (-2.0406095e-14 7.5521286e-15 -1.0263297e-14) triclinic box = (-3.0029396e-06 -3.0029395e-06 -3.0029395e-06) to (6.495071 6.495071 6.495071) with tilt (-2.0406095e-14 7.5521286e-15 -1.0265855e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18184338 estimated absolute RMS force accuracy = 1.6025544e-05 estimated relative force accuracy = 1.1129124e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018763729 -11.322161 557554.08 557554.04 557554.06 -0.004154085 0.01647594 0.027089323 -11.322161 557554.08 557554.04 557554.06 -0.004154085 0.01647594 0.027089323 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32812 ave 32812 max 32812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32812 Ave neighs/atom = 1640.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.003688e-06 -3.0029395e-06 -3.0029395e-06) to (6.4966899 6.495071 6.495071) with tilt (-2.0406095e-14 7.5521286e-15 -1.0265855e-14) triclinic box = (-3.003688e-06 -3.003688e-06 -3.0029395e-06) to (6.4966899 6.4966899 6.495071) with tilt (-2.0406095e-14 7.5521286e-15 -1.0265855e-14) triclinic box = (-3.003688e-06 -3.003688e-06 -3.003688e-06) to (6.4966899 6.4966899 6.4966899) with tilt (-2.0406095e-14 7.5521286e-15 -1.0265855e-14) triclinic box = (-3.003688e-06 -3.003688e-06 -3.003688e-06) to (6.4966899 6.4966899 6.4966899) with tilt (-2.0411181e-14 7.5521286e-15 -1.0265855e-14) triclinic box = (-3.003688e-06 -3.003688e-06 -3.003688e-06) to (6.4966899 6.4966899 6.4966899) with tilt (-2.0411181e-14 7.554011e-15 -1.0265855e-14) triclinic box = (-3.003688e-06 -3.003688e-06 -3.003688e-06) to (6.4966899 6.4966899 6.4966899) with tilt (-2.0411181e-14 7.554011e-15 -1.0268414e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18184081 estimated absolute RMS force accuracy = 1.602439e-05 estimated relative force accuracy = 1.1128323e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018853044 -11.319754 556431.3 556431.3 556431.31 -0.030572018 -0.0026970468 0.013062496 -11.319754 556431.3 556431.3 556431.31 -0.030572018 -0.0026970468 0.013062496 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32812 ave 32812 max 32812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32812 Ave neighs/atom = 1640.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0044365e-06 -3.003688e-06 -3.003688e-06) to (6.4983088 6.4966899 6.4966899) with tilt (-2.0411181e-14 7.554011e-15 -1.0268414e-14) triclinic box = (-3.0044365e-06 -3.0044365e-06 -3.003688e-06) to (6.4983088 6.4983088 6.4966899) with tilt (-2.0411181e-14 7.554011e-15 -1.0268414e-14) triclinic box = (-3.0044365e-06 -3.0044365e-06 -3.0044365e-06) to (6.4983088 6.4983088 6.4983088) with tilt (-2.0411181e-14 7.554011e-15 -1.0268414e-14) triclinic box = (-3.0044365e-06 -3.0044365e-06 -3.0044365e-06) to (6.4983088 6.4983088 6.4983088) with tilt (-2.0416267e-14 7.554011e-15 -1.0268414e-14) triclinic box = (-3.0044365e-06 -3.0044365e-06 -3.0044365e-06) to (6.4983088 6.4983088 6.4983088) with tilt (-2.0416267e-14 7.5558934e-15 -1.0268414e-14) triclinic box = (-3.0044365e-06 -3.0044365e-06 -3.0044365e-06) to (6.4983088 6.4983088 6.4983088) with tilt (-2.0416267e-14 7.5558934e-15 -1.0270973e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18183824 estimated absolute RMS force accuracy = 1.6023238e-05 estimated relative force accuracy = 1.1127523e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018934945 -11.317333 555312.19 555312.23 555312.23 0.011401129 0.0056382965 -0.012935791 -11.317333 555312.19 555312.23 555312.23 0.011401129 0.0056382965 -0.012935791 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32812 ave 32812 max 32812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32812 Ave neighs/atom = 1640.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.005185e-06 -3.0044365e-06 -3.0044365e-06) to (6.4999278 6.4983088 6.4983088) with tilt (-2.0416267e-14 7.5558934e-15 -1.0270973e-14) triclinic box = (-3.005185e-06 -3.005185e-06 -3.0044365e-06) to (6.4999278 6.4999278 6.4983088) with tilt (-2.0416267e-14 7.5558934e-15 -1.0270973e-14) triclinic box = (-3.005185e-06 -3.005185e-06 -3.005185e-06) to (6.4999278 6.4999278 6.4999278) with tilt (-2.0416267e-14 7.5558934e-15 -1.0270973e-14) triclinic box = (-3.005185e-06 -3.005185e-06 -3.005185e-06) to (6.4999278 6.4999278 6.4999278) with tilt (-2.0421354e-14 7.5558934e-15 -1.0270973e-14) triclinic box = (-3.005185e-06 -3.005185e-06 -3.005185e-06) to (6.4999278 6.4999278 6.4999278) with tilt (-2.0421354e-14 7.5577757e-15 -1.0270973e-14) triclinic box = (-3.005185e-06 -3.005185e-06 -3.005185e-06) to (6.4999278 6.4999278 6.4999278) with tilt (-2.0421354e-14 7.5577757e-15 -1.0273532e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18183567 estimated absolute RMS force accuracy = 1.6022086e-05 estimated relative force accuracy = 1.1126723e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0018992577 -11.314942 554192.84 554192.87 554192.83 0.0014700628 0.0042473182 0.00064557719 -11.314942 554192.84 554192.87 554192.83 0.0014700628 0.0042473182 0.00064557719 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32716 ave 32716 max 32716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32716 Ave neighs/atom = 1635.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0059335e-06 -3.005185e-06 -3.005185e-06) to (6.5015467 6.4999278 6.4999278) with tilt (-2.0421354e-14 7.5577757e-15 -1.0273532e-14) triclinic box = (-3.0059335e-06 -3.0059335e-06 -3.005185e-06) to (6.5015467 6.5015467 6.4999278) with tilt (-2.0421354e-14 7.5577757e-15 -1.0273532e-14) triclinic box = (-3.0059335e-06 -3.0059335e-06 -3.0059335e-06) to (6.5015467 6.5015467 6.5015467) with tilt (-2.0421354e-14 7.5577757e-15 -1.0273532e-14) triclinic box = (-3.0059335e-06 -3.0059335e-06 -3.0059335e-06) to (6.5015467 6.5015467 6.5015467) with tilt (-2.042644e-14 7.5577757e-15 -1.0273532e-14) triclinic box = (-3.0059335e-06 -3.0059335e-06 -3.0059335e-06) to (6.5015467 6.5015467 6.5015467) with tilt (-2.042644e-14 7.5596581e-15 -1.0273532e-14) triclinic box = (-3.0059335e-06 -3.0059335e-06 -3.0059335e-06) to (6.5015467 6.5015467 6.5015467) with tilt (-2.042644e-14 7.5596581e-15 -1.0276091e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18183311 estimated absolute RMS force accuracy = 1.6020936e-05 estimated relative force accuracy = 1.1125924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0019062552 -11.312519 553078.86 553078.81 553078.85 -0.015245068 0.0013860743 -0.012743526 -11.312519 553078.86 553078.81 553078.85 -0.015245068 0.0013860743 -0.012743526 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32716 ave 32716 max 32716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32716 Ave neighs/atom = 1635.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.006682e-06 -3.0059335e-06 -3.0059335e-06) to (6.5031656 6.5015467 6.5015467) with tilt (-2.042644e-14 7.5596581e-15 -1.0276091e-14) triclinic box = (-3.006682e-06 -3.006682e-06 -3.0059335e-06) to (6.5031656 6.5031656 6.5015467) with tilt (-2.042644e-14 7.5596581e-15 -1.0276091e-14) triclinic box = (-3.006682e-06 -3.006682e-06 -3.006682e-06) to (6.5031656 6.5031656 6.5031656) with tilt (-2.042644e-14 7.5596581e-15 -1.0276091e-14) triclinic box = (-3.006682e-06 -3.006682e-06 -3.006682e-06) to (6.5031656 6.5031656 6.5031656) with tilt (-2.0431526e-14 7.5596581e-15 -1.0276091e-14) triclinic box = (-3.006682e-06 -3.006682e-06 -3.006682e-06) to (6.5031656 6.5031656 6.5031656) with tilt (-2.0431526e-14 7.5615405e-15 -1.0276091e-14) triclinic box = (-3.006682e-06 -3.006682e-06 -3.006682e-06) to (6.5031656 6.5031656 6.5031656) with tilt (-2.0431526e-14 7.5615405e-15 -1.0278649e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18183054 estimated absolute RMS force accuracy = 1.6019787e-05 estimated relative force accuracy = 1.1125126e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0019144593 -11.310111 551968.29 551968.29 551968.27 0.0085411731 0.016447688 -0.010644007 -11.310111 551968.29 551968.29 551968.27 0.0085411731 0.016447688 -0.010644007 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32716 ave 32716 max 32716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32716 Ave neighs/atom = 1635.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0074305e-06 -3.006682e-06 -3.006682e-06) to (6.5047845 6.5031656 6.5031656) with tilt (-2.0431526e-14 7.5615405e-15 -1.0278649e-14) triclinic box = (-3.0074305e-06 -3.0074305e-06 -3.006682e-06) to (6.5047845 6.5047845 6.5031656) with tilt (-2.0431526e-14 7.5615405e-15 -1.0278649e-14) triclinic box = (-3.0074305e-06 -3.0074305e-06 -3.0074305e-06) to (6.5047845 6.5047845 6.5047845) with tilt (-2.0431526e-14 7.5615405e-15 -1.0278649e-14) triclinic box = (-3.0074305e-06 -3.0074305e-06 -3.0074305e-06) to (6.5047845 6.5047845 6.5047845) with tilt (-2.0436612e-14 7.5615405e-15 -1.0278649e-14) triclinic box = (-3.0074305e-06 -3.0074305e-06 -3.0074305e-06) to (6.5047845 6.5047845 6.5047845) with tilt (-2.0436612e-14 7.5634229e-15 -1.0278649e-14) triclinic box = (-3.0074305e-06 -3.0074305e-06 -3.0074305e-06) to (6.5047845 6.5047845 6.5047845) with tilt (-2.0436612e-14 7.5634229e-15 -1.0281208e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182797 estimated absolute RMS force accuracy = 1.6018639e-05 estimated relative force accuracy = 1.1124329e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0019200638 -11.307713 550856.21 550856.17 550856.13 0.03418529 0.01773484 -0.015683641 -11.307713 550856.21 550856.17 550856.13 0.03418529 0.01773484 -0.015683641 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.008179e-06 -3.0074305e-06 -3.0074305e-06) to (6.5064034 6.5047845 6.5047845) with tilt (-2.0436612e-14 7.5634229e-15 -1.0281208e-14) triclinic box = (-3.008179e-06 -3.008179e-06 -3.0074305e-06) to (6.5064034 6.5064034 6.5047845) with tilt (-2.0436612e-14 7.5634229e-15 -1.0281208e-14) triclinic box = (-3.008179e-06 -3.008179e-06 -3.008179e-06) to (6.5064034 6.5064034 6.5064034) with tilt (-2.0436612e-14 7.5634229e-15 -1.0281208e-14) triclinic box = (-3.008179e-06 -3.008179e-06 -3.008179e-06) to (6.5064034 6.5064034 6.5064034) with tilt (-2.0441699e-14 7.5634229e-15 -1.0281208e-14) triclinic box = (-3.008179e-06 -3.008179e-06 -3.008179e-06) to (6.5064034 6.5064034 6.5064034) with tilt (-2.0441699e-14 7.5653053e-15 -1.0281208e-14) triclinic box = (-3.008179e-06 -3.008179e-06 -3.008179e-06) to (6.5064034 6.5064034 6.5064034) with tilt (-2.0441699e-14 7.5653053e-15 -1.0283767e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182541 estimated absolute RMS force accuracy = 1.6017491e-05 estimated relative force accuracy = 1.1123532e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0019272983 -11.305301 549748.05 549748.02 549748.08 0.0080123875 0.0037512092 0.014114313 -11.305301 549748.05 549748.02 549748.08 0.0080123875 0.0037512092 0.014114313 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0089275e-06 -3.008179e-06 -3.008179e-06) to (6.5080223 6.5064034 6.5064034) with tilt (-2.0441699e-14 7.5653053e-15 -1.0283767e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.008179e-06) to (6.5080223 6.5080223 6.5064034) with tilt (-2.0441699e-14 7.5653053e-15 -1.0283767e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0441699e-14 7.5653053e-15 -1.0283767e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5653053e-15 -1.0283767e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0283767e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182284 estimated absolute RMS force accuracy = 1.6016345e-05 estimated relative force accuracy = 1.1122736e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1211 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0.0019344575 -11.302895 548641.76 548641.73 548641.76 0.015140663 0.0096963231 -0.0085977174 -11.302895 548641.76 548641.73 548641.76 0.015140663 0.0096963231 -0.0085977174 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 548641.75072088977322 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182284 estimated absolute RMS force accuracy = 1.6016345e-05 estimated relative force accuracy = 1.1122736e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1211 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1211 0 -11.302895 548641.76 548641.73 548641.76 0.015140758 0.0096964142 -0.0085978112 -11.302895 548641.76 548641.73 548641.76 0.015140758 0.0096964142 -0.0085978112 1212 0 -11.302895 548641.76 548641.73 548641.76 0.015140759 0.0096964142 -0.0085978113 -11.302895 548641.76 548641.73 548641.76 0.015140759 0.0096964142 -0.0085978113 Loop time of 0.0214923 on 1 procs for 1 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.3028954696312 -11.3028954696312 -11.3028954696312 Force two-norm initial, final = 163.48834 163.48834 Force max component initial, final = 94.39004 94.39004 Final line search alpha, max atom move = 8.0828386e-12 7.6293945e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018459 | 0.018459 | 0.018459 | 0.0 | 85.89 Bond | 1.0572e-05 | 1.0572e-05 | 1.0572e-05 | 0.0 | 0.05 Kspace | 9.0481e-05 | 9.0481e-05 | 9.0481e-05 | 0.0 | 0.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.503e-06 | 3.503e-06 | 3.503e-06 | 0.0 | 0.02 Other | | 0.001667 | | | 7.76 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182284 estimated absolute RMS force accuracy = 1.6016345e-05 estimated relative force accuracy = 1.1122736e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1212 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1212 0.0019344575 -11.302895 548641.71 548641.68 548641.71 0.015068653 0.0095993259 -0.0086925298 -11.302895 548641.71 548641.68 548641.71 0.015068653 0.0095993259 -0.0086925298 1238 0.0018267751 -11.302896 548641.97 548641.94 548641.97 -0.00662193 0.0054857957 -0.015171506 -11.302896 548641.97 548641.94 548641.97 -0.00662193 0.0054857957 -0.015171506 Loop time of 0.0286876 on 1 procs for 26 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.3028954696312 -11.302895543538 -11.3028960577636 Force two-norm initial, final = 0.010965113 0.0099937283 Force max component initial, final = 0.0019344575 0.0018267751 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026536 | 0.026536 | 0.026536 | 0.0 | 92.50 Bond | 6.556e-06 | 6.556e-06 | 6.556e-06 | 0.0 | 0.02 Kspace | 0.00013135 | 0.00013135 | 0.00013135 | 0.0 | 0.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018447 | 0.0018447 | 0.0018447 | 0.0 | 6.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001688 | | | 0.59 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 58 =========================== Changing box ... triclinic box = (-2.9938828e-06 -3.0089275e-06 -3.0089275e-06) to (6.4754822 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-2.9938828e-06 -2.9938828e-06 -3.0089275e-06) to (6.4754822 6.4754822 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-2.9938828e-06 -2.9938828e-06 -2.9938828e-06) to (6.4754822 6.4754822 6.4754822) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-2.9938828e-06 -2.9938828e-06 -2.9938828e-06) to (6.4754822 6.4754822 6.4754822) with tilt (-2.0344551e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-2.9938828e-06 -2.9938828e-06 -2.9938828e-06) to (6.4754822 6.4754822 6.4754822) with tilt (-2.0344551e-14 7.5293517e-15 -1.0286326e-14) triclinic box = (-2.9938828e-06 -2.9938828e-06 -2.9938828e-06) to (6.4754822 6.4754822 6.4754822) with tilt (-2.0344551e-14 7.5293517e-15 -1.0234894e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187452 estimated absolute RMS force accuracy = 1.6039587e-05 estimated relative force accuracy = 1.1138877e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0016840266 -11.351332 571327.59 571327.57 571327.58 0.0089760073 0.0047727508 0.013223789 -11.351332 571327.59 571327.57 571327.58 0.0089760073 0.0047727508 0.013223789 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9946351e-06 -2.9938828e-06 -2.9938828e-06) to (6.4771092 6.4754822 6.4754822) with tilt (-2.0344551e-14 7.5293517e-15 -1.0234894e-14) triclinic box = (-2.9946351e-06 -2.9946351e-06 -2.9938828e-06) to (6.4771092 6.4771092 6.4754822) with tilt (-2.0344551e-14 7.5293517e-15 -1.0234894e-14) triclinic box = (-2.9946351e-06 -2.9946351e-06 -2.994635e-06) to (6.4771092 6.4771092 6.4771092) with tilt (-2.0344551e-14 7.5293517e-15 -1.0234894e-14) triclinic box = (-2.9946351e-06 -2.9946351e-06 -2.994635e-06) to (6.4771092 6.4771092 6.4771092) with tilt (-2.0349663e-14 7.5293517e-15 -1.0234894e-14) triclinic box = (-2.9946351e-06 -2.9946351e-06 -2.994635e-06) to (6.4771092 6.4771092 6.4771092) with tilt (-2.0349663e-14 7.5312435e-15 -1.0234894e-14) triclinic box = (-2.9946351e-06 -2.9946351e-06 -2.994635e-06) to (6.4771092 6.4771092 6.4771092) with tilt (-2.0349663e-14 7.5312435e-15 -1.0237466e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18187193 estimated absolute RMS force accuracy = 1.6038415e-05 estimated relative force accuracy = 1.1138063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0016914831 -11.348904 570170.72 570170.74 570170.79 -0.0049786305 0.016187451 0.010959212 -11.348904 570170.72 570170.74 570170.79 -0.0049786305 0.016187451 0.010959212 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33196 ave 33196 max 33196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33196 Ave neighs/atom = 1659.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9953873e-06 -2.9946351e-06 -2.994635e-06) to (6.4787362 6.4771092 6.4771092) with tilt (-2.0349663e-14 7.5312435e-15 -1.0237466e-14) triclinic box = (-2.9953873e-06 -2.9953873e-06 -2.994635e-06) to (6.4787362 6.4787362 6.4771092) with tilt (-2.0349663e-14 7.5312435e-15 -1.0237466e-14) triclinic box = (-2.9953873e-06 -2.9953873e-06 -2.9953873e-06) to (6.4787362 6.4787362 6.4787362) with tilt (-2.0349663e-14 7.5312435e-15 -1.0237466e-14) triclinic box = (-2.9953873e-06 -2.9953873e-06 -2.9953873e-06) to (6.4787362 6.4787362 6.4787362) with tilt (-2.0354774e-14 7.5312435e-15 -1.0237466e-14) triclinic box = (-2.9953873e-06 -2.9953873e-06 -2.9953873e-06) to (6.4787362 6.4787362 6.4787362) with tilt (-2.0354774e-14 7.5331353e-15 -1.0237466e-14) triclinic box = (-2.9953873e-06 -2.9953873e-06 -2.9953873e-06) to (6.4787362 6.4787362 6.4787362) with tilt (-2.0354774e-14 7.5331353e-15 -1.0240037e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18186934 estimated absolute RMS force accuracy = 1.6037243e-05 estimated relative force accuracy = 1.1137249e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0016992513 -11.346473 569017.7 569017.71 569017.72 0.011568668 0.0069265702 -0.00046458117 -11.346473 569017.7 569017.71 569017.72 0.011568668 0.0069265702 -0.00046458117 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33100 ave 33100 max 33100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33100 Ave neighs/atom = 1655 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9961395e-06 -2.9953873e-06 -2.9953873e-06) to (6.4803632 6.4787362 6.4787362) with tilt (-2.0354774e-14 7.5331353e-15 -1.0240037e-14) triclinic box = (-2.9961395e-06 -2.9961395e-06 -2.9953873e-06) to (6.4803632 6.4803632 6.4787362) with tilt (-2.0354774e-14 7.5331353e-15 -1.0240037e-14) triclinic box = (-2.9961395e-06 -2.9961395e-06 -2.9961395e-06) to (6.4803632 6.4803632 6.4803632) with tilt (-2.0354774e-14 7.5331353e-15 -1.0240037e-14) triclinic box = (-2.9961395e-06 -2.9961395e-06 -2.9961395e-06) to (6.4803632 6.4803632 6.4803632) with tilt (-2.0359886e-14 7.5331353e-15 -1.0240037e-14) triclinic box = (-2.9961395e-06 -2.9961395e-06 -2.9961395e-06) to (6.4803632 6.4803632 6.4803632) with tilt (-2.0359886e-14 7.5350271e-15 -1.0240037e-14) triclinic box = (-2.9961395e-06 -2.9961395e-06 -2.9961395e-06) to (6.4803632 6.4803632 6.4803632) with tilt (-2.0359886e-14 7.5350271e-15 -1.0242609e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18186676 estimated absolute RMS force accuracy = 1.6036073e-05 estimated relative force accuracy = 1.1136437e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017071602 -11.344056 567864.27 567864.26 567864.25 0.0057141335 0.0097900581 -0.026876995 -11.344056 567864.27 567864.26 567864.25 0.0057141335 0.0097900581 -0.026876995 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33100 ave 33100 max 33100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33100 Ave neighs/atom = 1655 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9968918e-06 -2.9961395e-06 -2.9961395e-06) to (6.4819902 6.4803632 6.4803632) with tilt (-2.0359886e-14 7.5350271e-15 -1.0242609e-14) triclinic box = (-2.9968918e-06 -2.9968917e-06 -2.9961395e-06) to (6.4819902 6.4819902 6.4803632) with tilt (-2.0359886e-14 7.5350271e-15 -1.0242609e-14) triclinic box = (-2.9968918e-06 -2.9968917e-06 -2.9968917e-06) to (6.4819902 6.4819902 6.4819902) with tilt (-2.0359886e-14 7.5350271e-15 -1.0242609e-14) triclinic box = (-2.9968918e-06 -2.9968917e-06 -2.9968917e-06) to (6.4819902 6.4819902 6.4819902) with tilt (-2.0364998e-14 7.5350271e-15 -1.0242609e-14) triclinic box = (-2.9968918e-06 -2.9968917e-06 -2.9968917e-06) to (6.4819902 6.4819902 6.4819902) with tilt (-2.0364998e-14 7.5369189e-15 -1.0242609e-14) triclinic box = (-2.9968918e-06 -2.9968917e-06 -2.9968917e-06) to (6.4819902 6.4819902 6.4819902) with tilt (-2.0364998e-14 7.5369189e-15 -1.024518e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18186417 estimated absolute RMS force accuracy = 1.6034904e-05 estimated relative force accuracy = 1.1135625e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017147308 -11.341629 566714.98 566714.98 566714.98 -0.0037665457 0.010898125 -0.015989234 -11.341629 566714.98 566714.98 566714.98 -0.0037665457 0.010898125 -0.015989234 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33100 ave 33100 max 33100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33100 Ave neighs/atom = 1655 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.997644e-06 -2.9968917e-06 -2.9968917e-06) to (6.4836172 6.4819902 6.4819902) with tilt (-2.0364998e-14 7.5369189e-15 -1.024518e-14) triclinic box = (-2.997644e-06 -2.997644e-06 -2.9968917e-06) to (6.4836172 6.4836172 6.4819902) with tilt (-2.0364998e-14 7.5369189e-15 -1.024518e-14) triclinic box = (-2.997644e-06 -2.997644e-06 -2.997644e-06) to (6.4836172 6.4836172 6.4836172) with tilt (-2.0364998e-14 7.5369189e-15 -1.024518e-14) triclinic box = (-2.997644e-06 -2.997644e-06 -2.997644e-06) to (6.4836172 6.4836172 6.4836172) with tilt (-2.037011e-14 7.5369189e-15 -1.024518e-14) triclinic box = (-2.997644e-06 -2.997644e-06 -2.997644e-06) to (6.4836172 6.4836172 6.4836172) with tilt (-2.037011e-14 7.5388107e-15 -1.024518e-14) triclinic box = (-2.997644e-06 -2.997644e-06 -2.997644e-06) to (6.4836172 6.4836172 6.4836172) with tilt (-2.037011e-14 7.5388107e-15 -1.0247752e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18186158 estimated absolute RMS force accuracy = 1.6033736e-05 estimated relative force accuracy = 1.1134813e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017213423 -11.339203 565567.76 565567.74 565567.72 0.0065205763 0.018687884 -0.019372499 -11.339203 565567.76 565567.74 565567.72 0.0065205763 0.018687884 -0.019372499 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33100 ave 33100 max 33100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33100 Ave neighs/atom = 1655 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9983962e-06 -2.997644e-06 -2.997644e-06) to (6.4852442 6.4836172 6.4836172) with tilt (-2.037011e-14 7.5388107e-15 -1.0247752e-14) triclinic box = (-2.9983962e-06 -2.9983962e-06 -2.997644e-06) to (6.4852442 6.4852442 6.4836172) with tilt (-2.037011e-14 7.5388107e-15 -1.0247752e-14) triclinic box = (-2.9983962e-06 -2.9983962e-06 -2.9983962e-06) to (6.4852442 6.4852442 6.4852442) with tilt (-2.037011e-14 7.5388107e-15 -1.0247752e-14) triclinic box = (-2.9983962e-06 -2.9983962e-06 -2.9983962e-06) to (6.4852442 6.4852442 6.4852442) with tilt (-2.0375221e-14 7.5388107e-15 -1.0247752e-14) triclinic box = (-2.9983962e-06 -2.9983962e-06 -2.9983962e-06) to (6.4852442 6.4852442 6.4852442) with tilt (-2.0375221e-14 7.5407025e-15 -1.0247752e-14) triclinic box = (-2.9983962e-06 -2.9983962e-06 -2.9983962e-06) to (6.4852442 6.4852442 6.4852442) with tilt (-2.0375221e-14 7.5407025e-15 -1.0250324e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18185899 estimated absolute RMS force accuracy = 1.6032569e-05 estimated relative force accuracy = 1.1134003e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017284126 -11.336783 564422.13 564422.14 564422.11 -0.00032083077 0.018319512 0.0082442847 -11.336783 564422.13 564422.14 564422.11 -0.00032083077 0.018319512 0.0082442847 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33004 ave 33004 max 33004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33004 Ave neighs/atom = 1650.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9991485e-06 -2.9983962e-06 -2.9983962e-06) to (6.4868712 6.4852442 6.4852442) with tilt (-2.0375221e-14 7.5407025e-15 -1.0250324e-14) triclinic box = (-2.9991485e-06 -2.9991484e-06 -2.9983962e-06) to (6.4868712 6.4868712 6.4852442) with tilt (-2.0375221e-14 7.5407025e-15 -1.0250324e-14) triclinic box = (-2.9991485e-06 -2.9991484e-06 -2.9991484e-06) to (6.4868712 6.4868712 6.4868712) with tilt (-2.0375221e-14 7.5407025e-15 -1.0250324e-14) triclinic box = (-2.9991485e-06 -2.9991484e-06 -2.9991484e-06) to (6.4868712 6.4868712 6.4868712) with tilt (-2.0380333e-14 7.5407025e-15 -1.0250324e-14) triclinic box = (-2.9991485e-06 -2.9991484e-06 -2.9991484e-06) to (6.4868712 6.4868712 6.4868712) with tilt (-2.0380333e-14 7.5425943e-15 -1.0250324e-14) triclinic box = (-2.9991485e-06 -2.9991484e-06 -2.9991484e-06) to (6.4868712 6.4868712 6.4868712) with tilt (-2.0380333e-14 7.5425943e-15 -1.0252895e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18185641 estimated absolute RMS force accuracy = 1.6031403e-05 estimated relative force accuracy = 1.1133193e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017360156 -11.334359 563279.7 563279.68 563279.67 -0.0077350755 0.012477 0.013502468 -11.334359 563279.7 563279.68 563279.67 -0.0077350755 0.012477 0.013502468 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33004 ave 33004 max 33004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33004 Ave neighs/atom = 1650.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.9999007e-06 -2.9991484e-06 -2.9991484e-06) to (6.4884982 6.4868712 6.4868712) with tilt (-2.0380333e-14 7.5425943e-15 -1.0252895e-14) triclinic box = (-2.9999007e-06 -2.9999007e-06 -2.9991484e-06) to (6.4884982 6.4884982 6.4868712) with tilt (-2.0380333e-14 7.5425943e-15 -1.0252895e-14) triclinic box = (-2.9999007e-06 -2.9999007e-06 -2.9999007e-06) to (6.4884982 6.4884982 6.4884982) with tilt (-2.0380333e-14 7.5425943e-15 -1.0252895e-14) triclinic box = (-2.9999007e-06 -2.9999007e-06 -2.9999007e-06) to (6.4884982 6.4884982 6.4884982) with tilt (-2.0385445e-14 7.5425943e-15 -1.0252895e-14) triclinic box = (-2.9999007e-06 -2.9999007e-06 -2.9999007e-06) to (6.4884982 6.4884982 6.4884982) with tilt (-2.0385445e-14 7.5444861e-15 -1.0252895e-14) triclinic box = (-2.9999007e-06 -2.9999007e-06 -2.9999007e-06) to (6.4884982 6.4884982 6.4884982) with tilt (-2.0385445e-14 7.5444861e-15 -1.0255467e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18185382 estimated absolute RMS force accuracy = 1.6030238e-05 estimated relative force accuracy = 1.1132384e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017437554 -11.331931 562140.18 562140.16 562140.18 -0.00015714547 0.0034764211 -0.0059261064 -11.331931 562140.18 562140.16 562140.18 -0.00015714547 0.0034764211 -0.0059261064 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32908 ave 32908 max 32908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32908 Ave neighs/atom = 1645.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0006529e-06 -2.9999007e-06 -2.9999007e-06) to (6.4901253 6.4884982 6.4884982) with tilt (-2.0385445e-14 7.5444861e-15 -1.0255467e-14) triclinic box = (-3.0006529e-06 -3.0006529e-06 -2.9999007e-06) to (6.4901253 6.4901253 6.4884982) with tilt (-2.0385445e-14 7.5444861e-15 -1.0255467e-14) triclinic box = (-3.0006529e-06 -3.0006529e-06 -3.0006529e-06) to (6.4901253 6.4901253 6.4901253) with tilt (-2.0385445e-14 7.5444861e-15 -1.0255467e-14) triclinic box = (-3.0006529e-06 -3.0006529e-06 -3.0006529e-06) to (6.4901253 6.4901253 6.4901253) with tilt (-2.0390556e-14 7.5444861e-15 -1.0255467e-14) triclinic box = (-3.0006529e-06 -3.0006529e-06 -3.0006529e-06) to (6.4901253 6.4901253 6.4901253) with tilt (-2.0390556e-14 7.5463779e-15 -1.0255467e-14) triclinic box = (-3.0006529e-06 -3.0006529e-06 -3.0006529e-06) to (6.4901253 6.4901253 6.4901253) with tilt (-2.0390556e-14 7.5463779e-15 -1.0258038e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18185124 estimated absolute RMS force accuracy = 1.6029075e-05 estimated relative force accuracy = 1.1131576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017489584 -11.329524 560995.21 560995.2 560995.21 -0.011582009 0.009695907 0.0055487885 -11.329524 560995.21 560995.2 560995.21 -0.011582009 0.009695907 0.0055487885 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32908 ave 32908 max 32908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32908 Ave neighs/atom = 1645.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0014051e-06 -3.0006529e-06 -3.0006529e-06) to (6.4917523 6.4901253 6.4901253) with tilt (-2.0390556e-14 7.5463779e-15 -1.0258038e-14) triclinic box = (-3.0014051e-06 -3.0014051e-06 -3.0006529e-06) to (6.4917523 6.4917523 6.4901253) with tilt (-2.0390556e-14 7.5463779e-15 -1.0258038e-14) triclinic box = (-3.0014051e-06 -3.0014051e-06 -3.0014051e-06) to (6.4917523 6.4917523 6.4917523) with tilt (-2.0390556e-14 7.5463779e-15 -1.0258038e-14) triclinic box = (-3.0014051e-06 -3.0014051e-06 -3.0014051e-06) to (6.4917523 6.4917523 6.4917523) with tilt (-2.0395668e-14 7.5463779e-15 -1.0258038e-14) triclinic box = (-3.0014051e-06 -3.0014051e-06 -3.0014051e-06) to (6.4917523 6.4917523 6.4917523) with tilt (-2.0395668e-14 7.5482697e-15 -1.0258038e-14) triclinic box = (-3.0014051e-06 -3.0014051e-06 -3.0014051e-06) to (6.4917523 6.4917523 6.4917523) with tilt (-2.0395668e-14 7.5482697e-15 -1.026061e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18184865 estimated absolute RMS force accuracy = 1.6027912e-05 estimated relative force accuracy = 1.1130769e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017578311 -11.327101 559859.9 559859.86 559859.88 -0.00027459687 -0.002151752 0.019256518 -11.327101 559859.9 559859.86 559859.88 -0.00027459687 -0.002151752 0.019256518 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32908 ave 32908 max 32908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32908 Ave neighs/atom = 1645.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0021574e-06 -3.0014051e-06 -3.0014051e-06) to (6.4933793 6.4917523 6.4917523) with tilt (-2.0395668e-14 7.5482697e-15 -1.026061e-14) triclinic box = (-3.0021574e-06 -3.0021574e-06 -3.0014051e-06) to (6.4933793 6.4933793 6.4917523) with tilt (-2.0395668e-14 7.5482697e-15 -1.026061e-14) triclinic box = (-3.0021574e-06 -3.0021574e-06 -3.0021574e-06) to (6.4933793 6.4933793 6.4933793) with tilt (-2.0395668e-14 7.5482697e-15 -1.026061e-14) triclinic box = (-3.0021574e-06 -3.0021574e-06 -3.0021574e-06) to (6.4933793 6.4933793 6.4933793) with tilt (-2.040078e-14 7.5482697e-15 -1.026061e-14) triclinic box = (-3.0021574e-06 -3.0021574e-06 -3.0021574e-06) to (6.4933793 6.4933793 6.4933793) with tilt (-2.040078e-14 7.5501615e-15 -1.026061e-14) triclinic box = (-3.0021574e-06 -3.0021574e-06 -3.0021574e-06) to (6.4933793 6.4933793 6.4933793) with tilt (-2.040078e-14 7.5501615e-15 -1.0263181e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18184607 estimated absolute RMS force accuracy = 1.6026751e-05 estimated relative force accuracy = 1.1129962e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017655765 -11.324674 558727.56 558727.56 558727.53 0.0061179283 0.0052937531 0.012193065 -11.324674 558727.56 558727.56 558727.53 0.0061179283 0.0052937531 0.012193065 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32812 ave 32812 max 32812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32812 Ave neighs/atom = 1640.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0029096e-06 -3.0021574e-06 -3.0021574e-06) to (6.4950063 6.4933793 6.4933793) with tilt (-2.040078e-14 7.5501615e-15 -1.0263181e-14) triclinic box = (-3.0029096e-06 -3.0029096e-06 -3.0021574e-06) to (6.4950063 6.4950063 6.4933793) with tilt (-2.040078e-14 7.5501615e-15 -1.0263181e-14) triclinic box = (-3.0029096e-06 -3.0029096e-06 -3.0029096e-06) to (6.4950063 6.4950063 6.4950063) with tilt (-2.040078e-14 7.5501615e-15 -1.0263181e-14) triclinic box = (-3.0029096e-06 -3.0029096e-06 -3.0029096e-06) to (6.4950063 6.4950063 6.4950063) with tilt (-2.0405891e-14 7.5501615e-15 -1.0263181e-14) triclinic box = (-3.0029096e-06 -3.0029096e-06 -3.0029096e-06) to (6.4950063 6.4950063 6.4950063) with tilt (-2.0405891e-14 7.5520533e-15 -1.0263181e-14) triclinic box = (-3.0029096e-06 -3.0029096e-06 -3.0029096e-06) to (6.4950063 6.4950063 6.4950063) with tilt (-2.0405891e-14 7.5520533e-15 -1.0265753e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18184348 estimated absolute RMS force accuracy = 1.602559e-05 estimated relative force accuracy = 1.1129156e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.001770201 -11.322256 557599.33 557599.35 557599.37 -0.010413469 0.017469805 -0.025843729 -11.322256 557599.33 557599.35 557599.37 -0.010413469 0.017469805 -0.025843729 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32812 ave 32812 max 32812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32812 Ave neighs/atom = 1640.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0036618e-06 -3.0029096e-06 -3.0029096e-06) to (6.4966333 6.4950063 6.4950063) with tilt (-2.0405891e-14 7.5520533e-15 -1.0265753e-14) triclinic box = (-3.0036618e-06 -3.0036618e-06 -3.0029096e-06) to (6.4966333 6.4966333 6.4950063) with tilt (-2.0405891e-14 7.5520533e-15 -1.0265753e-14) triclinic box = (-3.0036618e-06 -3.0036618e-06 -3.0036618e-06) to (6.4966333 6.4966333 6.4966333) with tilt (-2.0405891e-14 7.5520533e-15 -1.0265753e-14) triclinic box = (-3.0036618e-06 -3.0036618e-06 -3.0036618e-06) to (6.4966333 6.4966333 6.4966333) with tilt (-2.0411003e-14 7.5520533e-15 -1.0265753e-14) triclinic box = (-3.0036618e-06 -3.0036618e-06 -3.0036618e-06) to (6.4966333 6.4966333 6.4966333) with tilt (-2.0411003e-14 7.5539451e-15 -1.0265753e-14) triclinic box = (-3.0036618e-06 -3.0036618e-06 -3.0036618e-06) to (6.4966333 6.4966333 6.4966333) with tilt (-2.0411003e-14 7.5539451e-15 -1.0268325e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1818409 estimated absolute RMS force accuracy = 1.6024431e-05 estimated relative force accuracy = 1.1128351e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017780143 -11.31984 556470.72 556470.69 556470.66 -0.0061864202 0.01022336 -0.0078670685 -11.31984 556470.72 556470.69 556470.66 -0.0061864202 0.01022336 -0.0078670685 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32812 ave 32812 max 32812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32812 Ave neighs/atom = 1640.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0044141e-06 -3.0036618e-06 -3.0036618e-06) to (6.4982603 6.4966333 6.4966333) with tilt (-2.0411003e-14 7.5539451e-15 -1.0268325e-14) triclinic box = (-3.0044141e-06 -3.0044141e-06 -3.0036618e-06) to (6.4982603 6.4982603 6.4966333) with tilt (-2.0411003e-14 7.5539451e-15 -1.0268325e-14) triclinic box = (-3.0044141e-06 -3.0044141e-06 -3.0044141e-06) to (6.4982603 6.4982603 6.4982603) with tilt (-2.0411003e-14 7.5539451e-15 -1.0268325e-14) triclinic box = (-3.0044141e-06 -3.0044141e-06 -3.0044141e-06) to (6.4982603 6.4982603 6.4982603) with tilt (-2.0416115e-14 7.5539451e-15 -1.0268325e-14) triclinic box = (-3.0044141e-06 -3.0044141e-06 -3.0044141e-06) to (6.4982603 6.4982603 6.4982603) with tilt (-2.0416115e-14 7.5558369e-15 -1.0268325e-14) triclinic box = (-3.0044141e-06 -3.0044141e-06 -3.0044141e-06) to (6.4982603 6.4982603 6.4982603) with tilt (-2.0416115e-14 7.5558369e-15 -1.0270896e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18183832 estimated absolute RMS force accuracy = 1.6023272e-05 estimated relative force accuracy = 1.1127547e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017867756 -11.317406 555346.05 555346.03 555346.01 0.0045945191 0.010147559 -0.016929675 -11.317406 555346.05 555346.03 555346.01 0.0045945191 0.010147559 -0.016929675 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32812 ave 32812 max 32812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32812 Ave neighs/atom = 1640.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0051663e-06 -3.0044141e-06 -3.0044141e-06) to (6.4998873 6.4982603 6.4982603) with tilt (-2.0416115e-14 7.5558369e-15 -1.0270896e-14) triclinic box = (-3.0051663e-06 -3.0051663e-06 -3.0044141e-06) to (6.4998873 6.4998873 6.4982603) with tilt (-2.0416115e-14 7.5558369e-15 -1.0270896e-14) triclinic box = (-3.0051663e-06 -3.0051663e-06 -3.0051663e-06) to (6.4998873 6.4998873 6.4998873) with tilt (-2.0416115e-14 7.5558369e-15 -1.0270896e-14) triclinic box = (-3.0051663e-06 -3.0051663e-06 -3.0051663e-06) to (6.4998873 6.4998873 6.4998873) with tilt (-2.0421226e-14 7.5558369e-15 -1.0270896e-14) triclinic box = (-3.0051663e-06 -3.0051663e-06 -3.0051663e-06) to (6.4998873 6.4998873 6.4998873) with tilt (-2.0421226e-14 7.5577287e-15 -1.0270896e-14) triclinic box = (-3.0051663e-06 -3.0051663e-06 -3.0051663e-06) to (6.4998873 6.4998873 6.4998873) with tilt (-2.0421226e-14 7.5577287e-15 -1.0273468e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18183574 estimated absolute RMS force accuracy = 1.6022115e-05 estimated relative force accuracy = 1.1126743e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017923588 -11.315001 554221.14 554221.17 554221.17 0.0052792378 -0.017610791 -0.013453499 -11.315001 554221.14 554221.17 554221.17 0.0052792378 -0.017610791 -0.013453499 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32716 ave 32716 max 32716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32716 Ave neighs/atom = 1635.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0059185e-06 -3.0051663e-06 -3.0051663e-06) to (6.5015143 6.4998873 6.4998873) with tilt (-2.0421226e-14 7.5577287e-15 -1.0273468e-14) triclinic box = (-3.0059185e-06 -3.0059185e-06 -3.0051663e-06) to (6.5015143 6.5015143 6.4998873) with tilt (-2.0421226e-14 7.5577287e-15 -1.0273468e-14) triclinic box = (-3.0059185e-06 -3.0059185e-06 -3.0059185e-06) to (6.5015143 6.5015143 6.5015143) with tilt (-2.0421226e-14 7.5577287e-15 -1.0273468e-14) triclinic box = (-3.0059185e-06 -3.0059185e-06 -3.0059185e-06) to (6.5015143 6.5015143 6.5015143) with tilt (-2.0426338e-14 7.5577287e-15 -1.0273468e-14) triclinic box = (-3.0059185e-06 -3.0059185e-06 -3.0059185e-06) to (6.5015143 6.5015143 6.5015143) with tilt (-2.0426338e-14 7.5596205e-15 -1.0273468e-14) triclinic box = (-3.0059185e-06 -3.0059185e-06 -3.0059185e-06) to (6.5015143 6.5015143 6.5015143) with tilt (-2.0426338e-14 7.5596205e-15 -1.0276039e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18183316 estimated absolute RMS force accuracy = 1.6020959e-05 estimated relative force accuracy = 1.112594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0017991158 -11.312568 553101.42 553101.4 553101.4 0.0088506672 0.034675446 -0.0052782738 -11.312568 553101.42 553101.4 553101.4 0.0088506672 0.034675446 -0.0052782738 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32716 ave 32716 max 32716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32716 Ave neighs/atom = 1635.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0066708e-06 -3.0059185e-06 -3.0059185e-06) to (6.5031413 6.5015143 6.5015143) with tilt (-2.0426338e-14 7.5596205e-15 -1.0276039e-14) triclinic box = (-3.0066708e-06 -3.0066708e-06 -3.0059185e-06) to (6.5031413 6.5031413 6.5015143) with tilt (-2.0426338e-14 7.5596205e-15 -1.0276039e-14) triclinic box = (-3.0066708e-06 -3.0066708e-06 -3.0066708e-06) to (6.5031413 6.5031413 6.5031413) with tilt (-2.0426338e-14 7.5596205e-15 -1.0276039e-14) triclinic box = (-3.0066708e-06 -3.0066708e-06 -3.0066708e-06) to (6.5031413 6.5031413 6.5031413) with tilt (-2.043145e-14 7.5596205e-15 -1.0276039e-14) triclinic box = (-3.0066708e-06 -3.0066708e-06 -3.0066708e-06) to (6.5031413 6.5031413 6.5031413) with tilt (-2.043145e-14 7.5615123e-15 -1.0276039e-14) triclinic box = (-3.0066708e-06 -3.0066708e-06 -3.0066708e-06) to (6.5031413 6.5031413 6.5031413) with tilt (-2.043145e-14 7.5615123e-15 -1.0278611e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18183058 estimated absolute RMS force accuracy = 1.6019804e-05 estimated relative force accuracy = 1.1125138e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018056887 -11.31015 551984.32 551984.27 551984.24 0.054062499 0.009056519 0.050403074 -11.31015 551984.32 551984.27 551984.24 0.054062499 0.009056519 0.050403074 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32716 ave 32716 max 32716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32716 Ave neighs/atom = 1635.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.007423e-06 -3.0066708e-06 -3.0066708e-06) to (6.5047683 6.5031413 6.5031413) with tilt (-2.043145e-14 7.5615123e-15 -1.0278611e-14) triclinic box = (-3.007423e-06 -3.007423e-06 -3.0066708e-06) to (6.5047683 6.5047683 6.5031413) with tilt (-2.043145e-14 7.5615123e-15 -1.0278611e-14) triclinic box = (-3.007423e-06 -3.007423e-06 -3.007423e-06) to (6.5047683 6.5047683 6.5047683) with tilt (-2.043145e-14 7.5615123e-15 -1.0278611e-14) triclinic box = (-3.007423e-06 -3.007423e-06 -3.007423e-06) to (6.5047683 6.5047683 6.5047683) with tilt (-2.0436562e-14 7.5615123e-15 -1.0278611e-14) triclinic box = (-3.007423e-06 -3.007423e-06 -3.007423e-06) to (6.5047683 6.5047683 6.5047683) with tilt (-2.0436562e-14 7.5634041e-15 -1.0278611e-14) triclinic box = (-3.007423e-06 -3.007423e-06 -3.007423e-06) to (6.5047683 6.5047683 6.5047683) with tilt (-2.0436562e-14 7.5634041e-15 -1.0281183e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.181828 estimated absolute RMS force accuracy = 1.601865e-05 estimated relative force accuracy = 1.1124337e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018125999 -11.307737 550867.5 550867.53 550867.48 0.0031735329 0.013042503 0.00052418319 -11.307737 550867.5 550867.53 550867.48 0.0031735329 0.013042503 0.00052418319 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0081752e-06 -3.007423e-06 -3.007423e-06) to (6.5063953 6.5047683 6.5047683) with tilt (-2.0436562e-14 7.5634041e-15 -1.0281183e-14) triclinic box = (-3.0081752e-06 -3.0081752e-06 -3.007423e-06) to (6.5063953 6.5063953 6.5047683) with tilt (-2.0436562e-14 7.5634041e-15 -1.0281183e-14) triclinic box = (-3.0081752e-06 -3.0081752e-06 -3.0081752e-06) to (6.5063953 6.5063953 6.5063953) with tilt (-2.0436562e-14 7.5634041e-15 -1.0281183e-14) triclinic box = (-3.0081752e-06 -3.0081752e-06 -3.0081752e-06) to (6.5063953 6.5063953 6.5063953) with tilt (-2.0441673e-14 7.5634041e-15 -1.0281183e-14) triclinic box = (-3.0081752e-06 -3.0081752e-06 -3.0081752e-06) to (6.5063953 6.5063953 6.5063953) with tilt (-2.0441673e-14 7.5652959e-15 -1.0281183e-14) triclinic box = (-3.0081752e-06 -3.0081752e-06 -3.0081752e-06) to (6.5063953 6.5063953 6.5063953) with tilt (-2.0441673e-14 7.5652959e-15 -1.0283754e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182542 estimated absolute RMS force accuracy = 1.6017497e-05 estimated relative force accuracy = 1.1123536e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018197914 -11.305313 549753.91 549753.94 549753.91 -0.0012949534 -0.0081994792 -0.0094398721 -11.305313 549753.91 549753.94 549753.91 -0.0012949534 -0.0081994792 -0.0094398721 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0089275e-06 -3.0081752e-06 -3.0081752e-06) to (6.5080223 6.5063953 6.5063953) with tilt (-2.0441673e-14 7.5652959e-15 -1.0283754e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0081752e-06) to (6.5080223 6.5080223 6.5063953) with tilt (-2.0441673e-14 7.5652959e-15 -1.0283754e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0441673e-14 7.5652959e-15 -1.0283754e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5652959e-15 -1.0283754e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0283754e-14) triclinic box = (-3.0089275e-06 -3.0089275e-06 -3.0089275e-06) to (6.5080223 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182284 estimated absolute RMS force accuracy = 1.6016345e-05 estimated relative force accuracy = 1.1122736e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.001826608 -11.302896 548641.97 548641.94 548641.97 -0.0066218379 0.0054855027 -0.015171411 -11.302896 548641.97 548641.94 548641.97 -0.0066218379 0.0054855027 -0.015171411 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0096797e-06 -3.0089275e-06 -3.0089275e-06) to (6.5096493 6.5080223 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0096797e-06 -3.0096797e-06 -3.0089275e-06) to (6.5096493 6.5096493 6.5080223) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0096797e-06 -3.0096797e-06 -3.0096797e-06) to (6.5096493 6.5096493 6.5096493) with tilt (-2.0446785e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0096797e-06 -3.0096797e-06 -3.0096797e-06) to (6.5096493 6.5096493 6.5096493) with tilt (-2.0451897e-14 7.5671877e-15 -1.0286326e-14) triclinic box = (-3.0096797e-06 -3.0096797e-06 -3.0096797e-06) to (6.5096493 6.5096493 6.5096493) with tilt (-2.0451897e-14 7.5690795e-15 -1.0286326e-14) triclinic box = (-3.0096797e-06 -3.0096797e-06 -3.0096797e-06) to (6.5096493 6.5096493 6.5096493) with tilt (-2.0451897e-14 7.5690795e-15 -1.0288897e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182026 estimated absolute RMS force accuracy = 1.6015194e-05 estimated relative force accuracy = 1.1121937e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018342676 -11.30049 547531.74 547531.7 547531.7 0.0093621424 -0.0064388406 -0.012740994 -11.30049 547531.74 547531.7 547531.7 0.0093621424 -0.0064388406 -0.012740994 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0104319e-06 -3.0096797e-06 -3.0096797e-06) to (6.5112763 6.5096493 6.5096493) with tilt (-2.0451897e-14 7.5690795e-15 -1.0288897e-14) triclinic box = (-3.0104319e-06 -3.0104319e-06 -3.0096797e-06) to (6.5112763 6.5112763 6.5096493) with tilt (-2.0451897e-14 7.5690795e-15 -1.0288897e-14) triclinic box = (-3.0104319e-06 -3.0104319e-06 -3.0104319e-06) to (6.5112763 6.5112763 6.5112763) with tilt (-2.0451897e-14 7.5690795e-15 -1.0288897e-14) triclinic box = (-3.0104319e-06 -3.0104319e-06 -3.0104319e-06) to (6.5112763 6.5112763 6.5112763) with tilt (-2.0457008e-14 7.5690795e-15 -1.0288897e-14) triclinic box = (-3.0104319e-06 -3.0104319e-06 -3.0104319e-06) to (6.5112763 6.5112763 6.5112763) with tilt (-2.0457008e-14 7.5709713e-15 -1.0288897e-14) triclinic box = (-3.0104319e-06 -3.0104319e-06 -3.0104319e-06) to (6.5112763 6.5112763 6.5112763) with tilt (-2.0457008e-14 7.5709713e-15 -1.0291469e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18181769 estimated absolute RMS force accuracy = 1.6014045e-05 estimated relative force accuracy = 1.1121139e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018422094 -11.298064 546425.36 546425.33 546425.35 0.0046115931 0.019847797 -0.0068905319 -11.298064 546425.36 546425.33 546425.35 0.0046115931 0.019847797 -0.0068905319 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0111842e-06 -3.0104319e-06 -3.0104319e-06) to (6.5129033 6.5112763 6.5112763) with tilt (-2.0457008e-14 7.5709713e-15 -1.0291469e-14) triclinic box = (-3.0111842e-06 -3.0111842e-06 -3.0104319e-06) to (6.5129033 6.5129033 6.5112763) with tilt (-2.0457008e-14 7.5709713e-15 -1.0291469e-14) triclinic box = (-3.0111842e-06 -3.0111842e-06 -3.0111841e-06) to (6.5129033 6.5129033 6.5129033) with tilt (-2.0457008e-14 7.5709713e-15 -1.0291469e-14) triclinic box = (-3.0111842e-06 -3.0111842e-06 -3.0111841e-06) to (6.5129033 6.5129033 6.5129033) with tilt (-2.046212e-14 7.5709713e-15 -1.0291469e-14) triclinic box = (-3.0111842e-06 -3.0111842e-06 -3.0111841e-06) to (6.5129033 6.5129033 6.5129033) with tilt (-2.046212e-14 7.5728631e-15 -1.0291469e-14) triclinic box = (-3.0111842e-06 -3.0111842e-06 -3.0111841e-06) to (6.5129033 6.5129033 6.5129033) with tilt (-2.046212e-14 7.5728631e-15 -1.029404e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18181511 estimated absolute RMS force accuracy = 1.6012896e-05 estimated relative force accuracy = 1.1120341e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018479662 -11.295641 545321.25 545321.27 545321.25 0.0055455153 0.0069250262 -0.020812322 -11.295641 545321.25 545321.27 545321.25 0.0055455153 0.0069250262 -0.020812322 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0119364e-06 -3.0111842e-06 -3.0111841e-06) to (6.5145303 6.5129033 6.5129033) with tilt (-2.046212e-14 7.5728631e-15 -1.029404e-14) triclinic box = (-3.0119364e-06 -3.0119364e-06 -3.0111841e-06) to (6.5145303 6.5145303 6.5129033) with tilt (-2.046212e-14 7.5728631e-15 -1.029404e-14) triclinic box = (-3.0119364e-06 -3.0119364e-06 -3.0119364e-06) to (6.5145303 6.5145303 6.5145303) with tilt (-2.046212e-14 7.5728631e-15 -1.029404e-14) triclinic box = (-3.0119364e-06 -3.0119364e-06 -3.0119364e-06) to (6.5145303 6.5145303 6.5145303) with tilt (-2.0467232e-14 7.5728631e-15 -1.029404e-14) triclinic box = (-3.0119364e-06 -3.0119364e-06 -3.0119364e-06) to (6.5145303 6.5145303 6.5145303) with tilt (-2.0467232e-14 7.5747549e-15 -1.029404e-14) triclinic box = (-3.0119364e-06 -3.0119364e-06 -3.0119364e-06) to (6.5145303 6.5145303 6.5145303) with tilt (-2.0467232e-14 7.5747549e-15 -1.0296612e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18181253 estimated absolute RMS force accuracy = 1.6011748e-05 estimated relative force accuracy = 1.1119544e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.001855294 -11.293245 544216.91 544216.9 544216.91 0.018725487 0.010919174 0.0071142467 -11.293245 544216.91 544216.9 544216.91 0.018725487 0.010919174 0.0071142467 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0126886e-06 -3.0119364e-06 -3.0119364e-06) to (6.5161573 6.5145303 6.5145303) with tilt (-2.0467232e-14 7.5747549e-15 -1.0296612e-14) triclinic box = (-3.0126886e-06 -3.0126886e-06 -3.0119364e-06) to (6.5161573 6.5161573 6.5145303) with tilt (-2.0467232e-14 7.5747549e-15 -1.0296612e-14) triclinic box = (-3.0126886e-06 -3.0126886e-06 -3.0126886e-06) to (6.5161573 6.5161573 6.5161573) with tilt (-2.0467232e-14 7.5747549e-15 -1.0296612e-14) triclinic box = (-3.0126886e-06 -3.0126886e-06 -3.0126886e-06) to (6.5161573 6.5161573 6.5161573) with tilt (-2.0472343e-14 7.5747549e-15 -1.0296612e-14) triclinic box = (-3.0126886e-06 -3.0126886e-06 -3.0126886e-06) to (6.5161573 6.5161573 6.5161573) with tilt (-2.0472343e-14 7.5766467e-15 -1.0296612e-14) triclinic box = (-3.0126886e-06 -3.0126886e-06 -3.0126886e-06) to (6.5161573 6.5161573 6.5161573) with tilt (-2.0472343e-14 7.5766467e-15 -1.0299184e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18180996 estimated absolute RMS force accuracy = 1.6010602e-05 estimated relative force accuracy = 1.1118748e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018629317 -11.290814 543118.16 543118.15 543118.16 -0.0093140853 0.0058789332 -0.0084700848 -11.290814 543118.16 543118.15 543118.16 -0.0093140853 0.0058789332 -0.0084700848 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0134409e-06 -3.0126886e-06 -3.0126886e-06) to (6.5177843 6.5161573 6.5161573) with tilt (-2.0472343e-14 7.5766467e-15 -1.0299184e-14) triclinic box = (-3.0134409e-06 -3.0134408e-06 -3.0126886e-06) to (6.5177843 6.5177843 6.5161573) with tilt (-2.0472343e-14 7.5766467e-15 -1.0299184e-14) triclinic box = (-3.0134409e-06 -3.0134408e-06 -3.0134408e-06) to (6.5177843 6.5177843 6.5177843) with tilt (-2.0472343e-14 7.5766467e-15 -1.0299184e-14) triclinic box = (-3.0134409e-06 -3.0134408e-06 -3.0134408e-06) to (6.5177843 6.5177843 6.5177843) with tilt (-2.0477455e-14 7.5766467e-15 -1.0299184e-14) triclinic box = (-3.0134409e-06 -3.0134408e-06 -3.0134408e-06) to (6.5177843 6.5177843 6.5177843) with tilt (-2.0477455e-14 7.5785385e-15 -1.0299184e-14) triclinic box = (-3.0134409e-06 -3.0134408e-06 -3.0134408e-06) to (6.5177843 6.5177843 6.5177843) with tilt (-2.0477455e-14 7.5785385e-15 -1.0301755e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18180738 estimated absolute RMS force accuracy = 1.6009456e-05 estimated relative force accuracy = 1.1117952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018699901 -11.288398 542020.66 542020.7 542020.69 -0.0042664535 0.021282104 -0.022925304 -11.288398 542020.66 542020.7 542020.69 -0.0042664535 0.021282104 -0.022925304 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0141931e-06 -3.0134408e-06 -3.0134408e-06) to (6.5194114 6.5177843 6.5177843) with tilt (-2.0477455e-14 7.5785385e-15 -1.0301755e-14) triclinic box = (-3.0141931e-06 -3.0141931e-06 -3.0134408e-06) to (6.5194114 6.5194114 6.5177843) with tilt (-2.0477455e-14 7.5785385e-15 -1.0301755e-14) triclinic box = (-3.0141931e-06 -3.0141931e-06 -3.0141931e-06) to (6.5194114 6.5194114 6.5194114) with tilt (-2.0477455e-14 7.5785385e-15 -1.0301755e-14) triclinic box = (-3.0141931e-06 -3.0141931e-06 -3.0141931e-06) to (6.5194114 6.5194114 6.5194114) with tilt (-2.0482567e-14 7.5785385e-15 -1.0301755e-14) triclinic box = (-3.0141931e-06 -3.0141931e-06 -3.0141931e-06) to (6.5194114 6.5194114 6.5194114) with tilt (-2.0482567e-14 7.5804302e-15 -1.0301755e-14) triclinic box = (-3.0141931e-06 -3.0141931e-06 -3.0141931e-06) to (6.5194114 6.5194114 6.5194114) with tilt (-2.0482567e-14 7.5804302e-15 -1.0304327e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18180481 estimated absolute RMS force accuracy = 1.6008312e-05 estimated relative force accuracy = 1.1117157e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018772417 -11.28599 540924.09 540924.06 540924.06 0.0017350836 0.00057822218 -0.011070908 -11.28599 540924.09 540924.06 540924.06 0.0017350836 0.00057822218 -0.011070908 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0149453e-06 -3.0141931e-06 -3.0141931e-06) to (6.5210384 6.5194114 6.5194114) with tilt (-2.0482567e-14 7.5804302e-15 -1.0304327e-14) triclinic box = (-3.0149453e-06 -3.0149453e-06 -3.0141931e-06) to (6.5210384 6.5210384 6.5194114) with tilt (-2.0482567e-14 7.5804302e-15 -1.0304327e-14) triclinic box = (-3.0149453e-06 -3.0149453e-06 -3.0149453e-06) to (6.5210384 6.5210384 6.5210384) with tilt (-2.0482567e-14 7.5804302e-15 -1.0304327e-14) triclinic box = (-3.0149453e-06 -3.0149453e-06 -3.0149453e-06) to (6.5210384 6.5210384 6.5210384) with tilt (-2.0487679e-14 7.5804302e-15 -1.0304327e-14) triclinic box = (-3.0149453e-06 -3.0149453e-06 -3.0149453e-06) to (6.5210384 6.5210384 6.5210384) with tilt (-2.0487679e-14 7.582322e-15 -1.0304327e-14) triclinic box = (-3.0149453e-06 -3.0149453e-06 -3.0149453e-06) to (6.5210384 6.5210384 6.5210384) with tilt (-2.0487679e-14 7.582322e-15 -1.0306898e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18180224 estimated absolute RMS force accuracy = 1.6007169e-05 estimated relative force accuracy = 1.1116363e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018849106 -11.283571 539831.7 539831.67 539831.67 -0.01287002 0.023894588 0.015907348 -11.283571 539831.7 539831.67 539831.67 -0.01287002 0.023894588 0.015907348 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0156976e-06 -3.0149453e-06 -3.0149453e-06) to (6.5226654 6.5210384 6.5210384) with tilt (-2.0487679e-14 7.582322e-15 -1.0306898e-14) triclinic box = (-3.0156976e-06 -3.0156975e-06 -3.0149453e-06) to (6.5226654 6.5226654 6.5210384) with tilt (-2.0487679e-14 7.582322e-15 -1.0306898e-14) triclinic box = (-3.0156976e-06 -3.0156975e-06 -3.0156975e-06) to (6.5226654 6.5226654 6.5226654) with tilt (-2.0487679e-14 7.582322e-15 -1.0306898e-14) triclinic box = (-3.0156976e-06 -3.0156975e-06 -3.0156975e-06) to (6.5226654 6.5226654 6.5226654) with tilt (-2.049279e-14 7.582322e-15 -1.0306898e-14) triclinic box = (-3.0156976e-06 -3.0156975e-06 -3.0156975e-06) to (6.5226654 6.5226654 6.5226654) with tilt (-2.049279e-14 7.5842138e-15 -1.0306898e-14) triclinic box = (-3.0156976e-06 -3.0156975e-06 -3.0156975e-06) to (6.5226654 6.5226654 6.5226654) with tilt (-2.049279e-14 7.5842138e-15 -1.030947e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18179966 estimated absolute RMS force accuracy = 1.6006026e-05 estimated relative force accuracy = 1.111557e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018916117 -11.281159 538740.57 538740.56 538740.58 0.0074011598 0.0091121247 0.0049196204 -11.281159 538740.57 538740.56 538740.58 0.0074011598 0.0091121247 0.0049196204 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0164498e-06 -3.0156975e-06 -3.0156975e-06) to (6.5242924 6.5226654 6.5226654) with tilt (-2.049279e-14 7.5842138e-15 -1.030947e-14) triclinic box = (-3.0164498e-06 -3.0164498e-06 -3.0156975e-06) to (6.5242924 6.5242924 6.5226654) with tilt (-2.049279e-14 7.5842138e-15 -1.030947e-14) triclinic box = (-3.0164498e-06 -3.0164498e-06 -3.0164498e-06) to (6.5242924 6.5242924 6.5242924) with tilt (-2.049279e-14 7.5842138e-15 -1.030947e-14) triclinic box = (-3.0164498e-06 -3.0164498e-06 -3.0164498e-06) to (6.5242924 6.5242924 6.5242924) with tilt (-2.0497902e-14 7.5842138e-15 -1.030947e-14) triclinic box = (-3.0164498e-06 -3.0164498e-06 -3.0164498e-06) to (6.5242924 6.5242924 6.5242924) with tilt (-2.0497902e-14 7.5861056e-15 -1.030947e-14) triclinic box = (-3.0164498e-06 -3.0164498e-06 -3.0164498e-06) to (6.5242924 6.5242924 6.5242924) with tilt (-2.0497902e-14 7.5861056e-15 -1.0312041e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18179709 estimated absolute RMS force accuracy = 1.6004885e-05 estimated relative force accuracy = 1.1114778e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0018990296 -11.278746 537651.7 537651.7 537651.66 0.007299473 0.014797682 -0.0047477902 -11.278746 537651.7 537651.7 537651.66 0.007299473 0.014797682 -0.0047477902 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.017202e-06 -3.0164498e-06 -3.0164498e-06) to (6.5259194 6.5242924 6.5242924) with tilt (-2.0497902e-14 7.5861056e-15 -1.0312041e-14) triclinic box = (-3.017202e-06 -3.017202e-06 -3.0164498e-06) to (6.5259194 6.5259194 6.5242924) with tilt (-2.0497902e-14 7.5861056e-15 -1.0312041e-14) triclinic box = (-3.017202e-06 -3.017202e-06 -3.017202e-06) to (6.5259194 6.5259194 6.5259194) with tilt (-2.0497902e-14 7.5861056e-15 -1.0312041e-14) triclinic box = (-3.017202e-06 -3.017202e-06 -3.017202e-06) to (6.5259194 6.5259194 6.5259194) with tilt (-2.0503014e-14 7.5861056e-15 -1.0312041e-14) triclinic box = (-3.017202e-06 -3.017202e-06 -3.017202e-06) to (6.5259194 6.5259194 6.5259194) with tilt (-2.0503014e-14 7.5879974e-15 -1.0312041e-14) triclinic box = (-3.017202e-06 -3.017202e-06 -3.017202e-06) to (6.5259194 6.5259194 6.5259194) with tilt (-2.0503014e-14 7.5879974e-15 -1.0314613e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18179452 estimated absolute RMS force accuracy = 1.6003745e-05 estimated relative force accuracy = 1.1113986e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0019057856 -11.27633 536565.68 536565.64 536565.65 -0.0098457232 0.0045984585 0.0021266909 -11.27633 536565.68 536565.64 536565.65 -0.0098457232 0.0045984585 0.0021266909 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0179542e-06 -3.017202e-06 -3.017202e-06) to (6.5275464 6.5259194 6.5259194) with tilt (-2.0503014e-14 7.5879974e-15 -1.0314613e-14) triclinic box = (-3.0179542e-06 -3.0179542e-06 -3.017202e-06) to (6.5275464 6.5275464 6.5259194) with tilt (-2.0503014e-14 7.5879974e-15 -1.0314613e-14) triclinic box = (-3.0179542e-06 -3.0179542e-06 -3.0179542e-06) to (6.5275464 6.5275464 6.5275464) with tilt (-2.0503014e-14 7.5879974e-15 -1.0314613e-14) triclinic box = (-3.0179542e-06 -3.0179542e-06 -3.0179542e-06) to (6.5275464 6.5275464 6.5275464) with tilt (-2.0508125e-14 7.5879974e-15 -1.0314613e-14) triclinic box = (-3.0179542e-06 -3.0179542e-06 -3.0179542e-06) to (6.5275464 6.5275464 6.5275464) with tilt (-2.0508125e-14 7.5898892e-15 -1.0314613e-14) triclinic box = (-3.0179542e-06 -3.0179542e-06 -3.0179542e-06) to (6.5275464 6.5275464 6.5275464) with tilt (-2.0508125e-14 7.5898892e-15 -1.0317185e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18179195 estimated absolute RMS force accuracy = 1.6002606e-05 estimated relative force accuracy = 1.1113195e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0019133794 -11.273919 535480.84 535480.82 535480.84 0.017385018 0.0029872906 0.0051059238 -11.273919 535480.84 535480.82 535480.84 0.017385018 0.0029872906 0.0051059238 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0187065e-06 -3.0179542e-06 -3.0179542e-06) to (6.5291734 6.5275464 6.5275464) with tilt (-2.0508125e-14 7.5898892e-15 -1.0317185e-14) triclinic box = (-3.0187065e-06 -3.0187065e-06 -3.0179542e-06) to (6.5291734 6.5291734 6.5275464) with tilt (-2.0508125e-14 7.5898892e-15 -1.0317185e-14) triclinic box = (-3.0187065e-06 -3.0187065e-06 -3.0187065e-06) to (6.5291734 6.5291734 6.5291734) with tilt (-2.0508125e-14 7.5898892e-15 -1.0317185e-14) triclinic box = (-3.0187065e-06 -3.0187065e-06 -3.0187065e-06) to (6.5291734 6.5291734 6.5291734) with tilt (-2.0513237e-14 7.5898892e-15 -1.0317185e-14) triclinic box = (-3.0187065e-06 -3.0187065e-06 -3.0187065e-06) to (6.5291734 6.5291734 6.5291734) with tilt (-2.0513237e-14 7.591781e-15 -1.0317185e-14) triclinic box = (-3.0187065e-06 -3.0187065e-06 -3.0187065e-06) to (6.5291734 6.5291734 6.5291734) with tilt (-2.0513237e-14 7.591781e-15 -1.0319756e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18178938 estimated absolute RMS force accuracy = 1.6001468e-05 estimated relative force accuracy = 1.1112404e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0019204287 -11.271507 534398.84 534398.84 534398.83 0.011193853 0.0081686883 -0.012899137 -11.271507 534398.84 534398.84 534398.83 0.011193853 0.0081686883 -0.012899137 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0194587e-06 -3.0187065e-06 -3.0187065e-06) to (6.5308004 6.5291734 6.5291734) with tilt (-2.0513237e-14 7.591781e-15 -1.0319756e-14) triclinic box = (-3.0194587e-06 -3.0194587e-06 -3.0187065e-06) to (6.5308004 6.5308004 6.5291734) with tilt (-2.0513237e-14 7.591781e-15 -1.0319756e-14) triclinic box = (-3.0194587e-06 -3.0194587e-06 -3.0194587e-06) to (6.5308004 6.5308004 6.5308004) with tilt (-2.0513237e-14 7.591781e-15 -1.0319756e-14) triclinic box = (-3.0194587e-06 -3.0194587e-06 -3.0194587e-06) to (6.5308004 6.5308004 6.5308004) with tilt (-2.0518349e-14 7.591781e-15 -1.0319756e-14) triclinic box = (-3.0194587e-06 -3.0194587e-06 -3.0194587e-06) to (6.5308004 6.5308004 6.5308004) with tilt (-2.0518349e-14 7.5936728e-15 -1.0319756e-14) triclinic box = (-3.0194587e-06 -3.0194587e-06 -3.0194587e-06) to (6.5308004 6.5308004 6.5308004) with tilt (-2.0518349e-14 7.5936728e-15 -1.0322328e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18178681 estimated absolute RMS force accuracy = 1.6000331e-05 estimated relative force accuracy = 1.1111615e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0019273712 -11.269095 533319.09 533319.09 533319.08 0.016717259 0.0052855144 -0.0077980548 -11.269095 533319.09 533319.09 533319.08 0.016717259 0.0052855144 -0.0077980548 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0202109e-06 -3.0194587e-06 -3.0194587e-06) to (6.5324274 6.5308004 6.5308004) with tilt (-2.0518349e-14 7.5936728e-15 -1.0322328e-14) triclinic box = (-3.0202109e-06 -3.0202109e-06 -3.0194587e-06) to (6.5324274 6.5324274 6.5308004) with tilt (-2.0518349e-14 7.5936728e-15 -1.0322328e-14) triclinic box = (-3.0202109e-06 -3.0202109e-06 -3.0202109e-06) to (6.5324274 6.5324274 6.5324274) with tilt (-2.0518349e-14 7.5936728e-15 -1.0322328e-14) triclinic box = (-3.0202109e-06 -3.0202109e-06 -3.0202109e-06) to (6.5324274 6.5324274 6.5324274) with tilt (-2.052346e-14 7.5936728e-15 -1.0322328e-14) triclinic box = (-3.0202109e-06 -3.0202109e-06 -3.0202109e-06) to (6.5324274 6.5324274 6.5324274) with tilt (-2.052346e-14 7.5955646e-15 -1.0322328e-14) triclinic box = (-3.0202109e-06 -3.0202109e-06 -3.0202109e-06) to (6.5324274 6.5324274 6.5324274) with tilt (-2.052346e-14 7.5955646e-15 -1.0324899e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18178424 estimated absolute RMS force accuracy = 1.5999195e-05 estimated relative force accuracy = 1.1110826e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0019342063 -11.266685 532242.26 532242.24 532242.27 0.0076785565 0.0021911381 0.005821723 -11.266685 532242.26 532242.24 532242.27 0.0076785565 0.0021911381 0.005821723 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0209632e-06 -3.0202109e-06 -3.0202109e-06) to (6.5340544 6.5324274 6.5324274) with tilt (-2.052346e-14 7.5955646e-15 -1.0324899e-14) triclinic box = (-3.0209632e-06 -3.0209632e-06 -3.0202109e-06) to (6.5340544 6.5340544 6.5324274) with tilt (-2.052346e-14 7.5955646e-15 -1.0324899e-14) triclinic box = (-3.0209632e-06 -3.0209632e-06 -3.0209632e-06) to (6.5340544 6.5340544 6.5340544) with tilt (-2.052346e-14 7.5955646e-15 -1.0324899e-14) triclinic box = (-3.0209632e-06 -3.0209632e-06 -3.0209632e-06) to (6.5340544 6.5340544 6.5340544) with tilt (-2.0528572e-14 7.5955646e-15 -1.0324899e-14) triclinic box = (-3.0209632e-06 -3.0209632e-06 -3.0209632e-06) to (6.5340544 6.5340544 6.5340544) with tilt (-2.0528572e-14 7.5974564e-15 -1.0324899e-14) triclinic box = (-3.0209632e-06 -3.0209632e-06 -3.0209632e-06) to (6.5340544 6.5340544 6.5340544) with tilt (-2.0528572e-14 7.5974564e-15 -1.0327471e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18178167 estimated absolute RMS force accuracy = 1.599806e-05 estimated relative force accuracy = 1.1110038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0019423665 -11.26427 531167.47 531167.47 531167.48 0.006767398 0.0090012089 0.0034674177 -11.26427 531167.47 531167.47 531167.48 0.006767398 0.0090012089 0.0034674177 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32332 ave 32332 max 32332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32332 Ave neighs/atom = 1616.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0217154e-06 -3.0209632e-06 -3.0209632e-06) to (6.5356814 6.5340544 6.5340544) with tilt (-2.0528572e-14 7.5974564e-15 -1.0327471e-14) triclinic box = (-3.0217154e-06 -3.0217154e-06 -3.0209632e-06) to (6.5356814 6.5356814 6.5340544) with tilt (-2.0528572e-14 7.5974564e-15 -1.0327471e-14) triclinic box = (-3.0217154e-06 -3.0217154e-06 -3.0217154e-06) to (6.5356814 6.5356814 6.5356814) with tilt (-2.0528572e-14 7.5974564e-15 -1.0327471e-14) triclinic box = (-3.0217154e-06 -3.0217154e-06 -3.0217154e-06) to (6.5356814 6.5356814 6.5356814) with tilt (-2.0533684e-14 7.5974564e-15 -1.0327471e-14) triclinic box = (-3.0217154e-06 -3.0217154e-06 -3.0217154e-06) to (6.5356814 6.5356814 6.5356814) with tilt (-2.0533684e-14 7.5993482e-15 -1.0327471e-14) triclinic box = (-3.0217154e-06 -3.0217154e-06 -3.0217154e-06) to (6.5356814 6.5356814 6.5356814) with tilt (-2.0533684e-14 7.5993482e-15 -1.0330043e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817791 estimated absolute RMS force accuracy = 1.5996926e-05 estimated relative force accuracy = 1.110925e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.001948993 -11.261859 530094.72 530094.68 530094.7 -0.012508598 0.0082790827 0.020848088 -11.261859 530094.72 530094.68 530094.7 -0.012508598 0.0082790827 0.020848088 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32332 ave 32332 max 32332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32332 Ave neighs/atom = 1616.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0224676e-06 -3.0217154e-06 -3.0217154e-06) to (6.5373084 6.5356814 6.5356814) with tilt (-2.0533684e-14 7.5993482e-15 -1.0330043e-14) triclinic box = (-3.0224676e-06 -3.0224676e-06 -3.0217154e-06) to (6.5373084 6.5373084 6.5356814) with tilt (-2.0533684e-14 7.5993482e-15 -1.0330043e-14) triclinic box = (-3.0224676e-06 -3.0224676e-06 -3.0224676e-06) to (6.5373084 6.5373084 6.5373084) with tilt (-2.0533684e-14 7.5993482e-15 -1.0330043e-14) triclinic box = (-3.0224676e-06 -3.0224676e-06 -3.0224676e-06) to (6.5373084 6.5373084 6.5373084) with tilt (-2.0538795e-14 7.5993482e-15 -1.0330043e-14) triclinic box = (-3.0224676e-06 -3.0224676e-06 -3.0224676e-06) to (6.5373084 6.5373084 6.5373084) with tilt (-2.0538795e-14 7.60124e-15 -1.0330043e-14) triclinic box = (-3.0224676e-06 -3.0224676e-06 -3.0224676e-06) to (6.5373084 6.5373084 6.5373084) with tilt (-2.0538795e-14 7.60124e-15 -1.0332614e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18177653 estimated absolute RMS force accuracy = 1.5995793e-05 estimated relative force accuracy = 1.1108464e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.001955587 -11.259447 529024.22 529024.19 529024.24 -0.011754143 0.017256625 -0.0095400876 -11.259447 529024.22 529024.19 529024.24 -0.011754143 0.017256625 -0.0095400876 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32332 ave 32332 max 32332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32332 Ave neighs/atom = 1616.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0232199e-06 -3.0224676e-06 -3.0224676e-06) to (6.5389354 6.5373084 6.5373084) with tilt (-2.0538795e-14 7.60124e-15 -1.0332614e-14) triclinic box = (-3.0232199e-06 -3.0232199e-06 -3.0224676e-06) to (6.5389354 6.5389354 6.5373084) with tilt (-2.0538795e-14 7.60124e-15 -1.0332614e-14) triclinic box = (-3.0232199e-06 -3.0232199e-06 -3.0232199e-06) to (6.5389354 6.5389354 6.5389354) with tilt (-2.0538795e-14 7.60124e-15 -1.0332614e-14) triclinic box = (-3.0232199e-06 -3.0232199e-06 -3.0232199e-06) to (6.5389354 6.5389354 6.5389354) with tilt (-2.0543907e-14 7.60124e-15 -1.0332614e-14) triclinic box = (-3.0232199e-06 -3.0232199e-06 -3.0232199e-06) to (6.5389354 6.5389354 6.5389354) with tilt (-2.0543907e-14 7.6031318e-15 -1.0332614e-14) triclinic box = (-3.0232199e-06 -3.0232199e-06 -3.0232199e-06) to (6.5389354 6.5389354 6.5389354) with tilt (-2.0543907e-14 7.6031318e-15 -1.0335186e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18177397 estimated absolute RMS force accuracy = 1.5994661e-05 estimated relative force accuracy = 1.1107678e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0019637096 -11.257044 527955.73 527955.7 527955.69 0.0068457145 0.018223359 -0.0036679711 -11.257044 527955.73 527955.7 527955.69 0.0068457145 0.018223359 -0.0036679711 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0239721e-06 -3.0232199e-06 -3.0232199e-06) to (6.5405624 6.5389354 6.5389354) with tilt (-2.0543907e-14 7.6031318e-15 -1.0335186e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0232199e-06) to (6.5405624 6.5405624 6.5389354) with tilt (-2.0543907e-14 7.6031318e-15 -1.0335186e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0543907e-14 7.6031318e-15 -1.0335186e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6031318e-15 -1.0335186e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6050236e-15 -1.0335186e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6050236e-15 -1.0337757e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817714 estimated absolute RMS force accuracy = 1.5993531e-05 estimated relative force accuracy = 1.1106892e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1238 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0.0019709015 -11.254626 526890.24 526890.28 526890.25 0.0037770606 -0.0053765896 -0.0016805786 -11.254626 526890.24 526890.28 526890.25 0.0037770606 -0.0053765896 -0.0016805786 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 526890.25405729969498 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6050236e-15 -1.0337757e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6050236e-15 -1.0337757e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6050236e-15 -1.0337757e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6050236e-15 -1.0337757e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6050236e-15 -1.0337757e-14) triclinic box = (-3.0239721e-06 -3.0239721e-06 -3.0239721e-06) to (6.5405624 6.5405624 6.5405624) with tilt (-2.0549019e-14 7.6050236e-15 -1.0337757e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817714 estimated absolute RMS force accuracy = 1.5993531e-05 estimated relative force accuracy = 1.1106892e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1238 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1238 0 -11.254626 526890.24 526890.28 526890.25 0.0037768715 -0.0053764004 -0.0016805797 -11.254626 526890.24 526890.28 526890.25 0.0037768715 -0.0053764004 -0.0016805797 1240 0 -11.254626 526890.13 526890.05 526890.09 0.009286208 0.026125197 -0.0083997473 -11.254626 526890.13 526890.05 526890.09 0.009286208 0.026125197 -0.0083997473 Loop time of 0.0359576 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.2546260642919 -11.2546263772571 -11.2546263772571 Force two-norm initial, final = 159.37356 159.37352 Force max component initial, final = 92.014374 92.014352 Final line search alpha, max atom move = 8.2915266e-12 7.6293945e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030792 | 0.030792 | 0.030792 | 0.0 | 85.64 Bond | 9.2e-06 | 9.2e-06 | 9.2e-06 | 0.0 | 0.03 Kspace | 0.00015526 | 0.00015526 | 0.00015526 | 0.0 | 0.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 5.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.709e-06 | 5.709e-06 | 5.709e-06 | 0.0 | 0.02 Other | | 0.00288 | | | 8.01 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817714 estimated absolute RMS force accuracy = 1.5993531e-05 estimated relative force accuracy = 1.1106892e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1240 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1240 0.001970789 -11.254626 526890.08 526890.01 526890.04 0.0091279422 0.025913249 -0.0086110169 -11.254626 526890.08 526890.01 526890.04 0.0091279422 0.025913249 -0.0086110169 1266 0.001880607 -11.254627 526890.37 526890.36 526890.35 -0.014860948 0.02471076 0.0082360308 -11.254627 526890.37 526890.36 526890.35 -0.014860948 0.02471076 0.0082360308 Loop time of 0.0283275 on 1 procs for 26 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.254626377261 -11.2546263723841 -11.2546266155432 Force two-norm initial, final = 0.010936543 0.0099988406 Force max component initial, final = 0.001970789 0.001880607 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026196 | 0.026196 | 0.026196 | 0.0 | 92.48 Bond | 6.34e-06 | 6.34e-06 | 6.34e-06 | 0.0 | 0.02 Kspace | 0.00011953 | 0.00011953 | 0.00011953 | 0.0 | 0.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018345 | 0.0018345 | 0.0018345 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001707 | | | 0.60 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 59 =========================== Changing box ... triclinic box = (-3.0882939e-06 -3.103813e-06 -3.103813e-06) to (6.5078597 6.5405625 6.5405625) with tilt (-1.9452262e-14 5.9114196e-15 -1.0911082e-14) triclinic box = (-3.0882939e-06 -3.0882939e-06 -3.103813e-06) to (6.5078597 6.5078597 6.5405625) with tilt (-1.9452262e-14 5.9114196e-15 -1.0911082e-14) triclinic box = (-3.0882939e-06 -3.0882939e-06 -3.0882939e-06) to (6.5078597 6.5078597 6.5078597) with tilt (-1.9452262e-14 5.9114196e-15 -1.0911082e-14) triclinic box = (-3.0882939e-06 -3.0882939e-06 -3.0882939e-06) to (6.5078597 6.5078597 6.5078597) with tilt (-1.9355001e-14 5.9114196e-15 -1.0911082e-14) triclinic box = (-3.0882939e-06 -3.0882939e-06 -3.0882939e-06) to (6.5078597 6.5078597 6.5078597) with tilt (-1.9355001e-14 5.8818625e-15 -1.0911082e-14) triclinic box = (-3.0882939e-06 -3.0882939e-06 -3.0882939e-06) to (6.5078597 6.5078597 6.5078597) with tilt (-1.9355001e-14 5.8818625e-15 -1.0856527e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1818231 estimated absolute RMS force accuracy = 1.601646e-05 estimated relative force accuracy = 1.1122816e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0017377154 -11.303139 548753.04 548753.04 548753.04 -0.0008555754 -0.0048040742 -0.0052060867 -11.303139 548753.04 548753.04 548753.04 -0.0008555754 -0.0048040742 -0.0052060867 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0890699e-06 -3.0882939e-06 -3.0882939e-06) to (6.5094948 6.5078597 6.5078597) with tilt (-1.9355001e-14 5.8818625e-15 -1.0856527e-14) triclinic box = (-3.0890699e-06 -3.0890699e-06 -3.0882939e-06) to (6.5094948 6.5094948 6.5078597) with tilt (-1.9355001e-14 5.8818625e-15 -1.0856527e-14) triclinic box = (-3.0890699e-06 -3.0890699e-06 -3.0890699e-06) to (6.5094948 6.5094948 6.5094948) with tilt (-1.9355001e-14 5.8818625e-15 -1.0856527e-14) triclinic box = (-3.0890699e-06 -3.0890699e-06 -3.0890699e-06) to (6.5094948 6.5094948 6.5094948) with tilt (-1.9359864e-14 5.8818625e-15 -1.0856527e-14) triclinic box = (-3.0890699e-06 -3.0890699e-06 -3.0890699e-06) to (6.5094948 6.5094948 6.5094948) with tilt (-1.9359864e-14 5.8833404e-15 -1.0856527e-14) triclinic box = (-3.0890699e-06 -3.0890699e-06 -3.0890699e-06) to (6.5094948 6.5094948 6.5094948) with tilt (-1.9359864e-14 5.8833404e-15 -1.0859255e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18182051 estimated absolute RMS force accuracy = 1.6015304e-05 estimated relative force accuracy = 1.1122013e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0017454762 -11.300718 547637.3 547637.31 547637.33 -0.013246396 0.0096243279 -0.008714924 -11.300718 547637.3 547637.31 547637.33 -0.013246396 0.0096243279 -0.008714924 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0898458e-06 -3.0890699e-06 -3.0890699e-06) to (6.51113 6.5094948 6.5094948) with tilt (-1.9359864e-14 5.8833404e-15 -1.0859255e-14) triclinic box = (-3.0898458e-06 -3.0898458e-06 -3.0890699e-06) to (6.51113 6.51113 6.5094948) with tilt (-1.9359864e-14 5.8833404e-15 -1.0859255e-14) triclinic box = (-3.0898458e-06 -3.0898458e-06 -3.0898458e-06) to (6.51113 6.51113 6.51113) with tilt (-1.9359864e-14 5.8833404e-15 -1.0859255e-14) triclinic box = (-3.0898458e-06 -3.0898458e-06 -3.0898458e-06) to (6.51113 6.51113 6.51113) with tilt (-1.9364727e-14 5.8833404e-15 -1.0859255e-14) triclinic box = (-3.0898458e-06 -3.0898458e-06 -3.0898458e-06) to (6.51113 6.51113 6.51113) with tilt (-1.9364727e-14 5.8848183e-15 -1.0859255e-14) triclinic box = (-3.0898458e-06 -3.0898458e-06 -3.0898458e-06) to (6.51113 6.51113 6.51113) with tilt (-1.9364727e-14 5.8848183e-15 -1.0861982e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18181792 estimated absolute RMS force accuracy = 1.6014148e-05 estimated relative force accuracy = 1.112121e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.001752584 -11.298282 546524.93 546524.91 546524.9 0.0083052131 0.01681978 0.0069757051 -11.298282 546524.93 546524.91 546524.9 0.0083052131 0.01681978 0.0069757051 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0906218e-06 -3.0898458e-06 -3.0898458e-06) to (6.5127651 6.51113 6.51113) with tilt (-1.9364727e-14 5.8848183e-15 -1.0861982e-14) triclinic box = (-3.0906218e-06 -3.0906218e-06 -3.0898458e-06) to (6.5127651 6.5127651 6.51113) with tilt (-1.9364727e-14 5.8848183e-15 -1.0861982e-14) triclinic box = (-3.0906218e-06 -3.0906218e-06 -3.0906218e-06) to (6.5127651 6.5127651 6.5127651) with tilt (-1.9364727e-14 5.8848183e-15 -1.0861982e-14) triclinic box = (-3.0906218e-06 -3.0906218e-06 -3.0906218e-06) to (6.5127651 6.5127651 6.5127651) with tilt (-1.936959e-14 5.8848183e-15 -1.0861982e-14) triclinic box = (-3.0906218e-06 -3.0906218e-06 -3.0906218e-06) to (6.5127651 6.5127651 6.5127651) with tilt (-1.936959e-14 5.8862961e-15 -1.0861982e-14) triclinic box = (-3.0906218e-06 -3.0906218e-06 -3.0906218e-06) to (6.5127651 6.5127651 6.5127651) with tilt (-1.936959e-14 5.8862961e-15 -1.086471e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18181533 estimated absolute RMS force accuracy = 1.6012994e-05 estimated relative force accuracy = 1.1120409e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0017591182 -11.295845 545415.27 545415.27 545415.29 -0.0043250833 0.023544333 -0.0066184951 -11.295845 545415.27 545415.27 545415.29 -0.0043250833 0.023544333 -0.0066184951 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0913977e-06 -3.0906218e-06 -3.0906218e-06) to (6.5144003 6.5127651 6.5127651) with tilt (-1.936959e-14 5.8862961e-15 -1.086471e-14) triclinic box = (-3.0913977e-06 -3.0913977e-06 -3.0906218e-06) to (6.5144003 6.5144003 6.5127651) with tilt (-1.936959e-14 5.8862961e-15 -1.086471e-14) triclinic box = (-3.0913977e-06 -3.0913977e-06 -3.0913977e-06) to (6.5144003 6.5144003 6.5144003) with tilt (-1.936959e-14 5.8862961e-15 -1.086471e-14) triclinic box = (-3.0913977e-06 -3.0913977e-06 -3.0913977e-06) to (6.5144003 6.5144003 6.5144003) with tilt (-1.9374453e-14 5.8862961e-15 -1.086471e-14) triclinic box = (-3.0913977e-06 -3.0913977e-06 -3.0913977e-06) to (6.5144003 6.5144003 6.5144003) with tilt (-1.9374453e-14 5.887774e-15 -1.086471e-14) triclinic box = (-3.0913977e-06 -3.0913977e-06 -3.0913977e-06) to (6.5144003 6.5144003 6.5144003) with tilt (-1.9374453e-14 5.887774e-15 -1.0867438e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18181274 estimated absolute RMS force accuracy = 1.601184e-05 estimated relative force accuracy = 1.1119608e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0017662427 -11.293438 544305.24 544305.21 544305.24 0.012851866 0.00031053217 -0.012443285 -11.293438 544305.24 544305.21 544305.24 0.012851866 0.00031053217 -0.012443285 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32524 ave 32524 max 32524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32524 Ave neighs/atom = 1626.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0921737e-06 -3.0913977e-06 -3.0913977e-06) to (6.5160354 6.5144003 6.5144003) with tilt (-1.9374453e-14 5.887774e-15 -1.0867438e-14) triclinic box = (-3.0921737e-06 -3.0921737e-06 -3.0913977e-06) to (6.5160354 6.5160354 6.5144003) with tilt (-1.9374453e-14 5.887774e-15 -1.0867438e-14) triclinic box = (-3.0921737e-06 -3.0921737e-06 -3.0921737e-06) to (6.5160354 6.5160354 6.5160354) with tilt (-1.9374453e-14 5.887774e-15 -1.0867438e-14) triclinic box = (-3.0921737e-06 -3.0921737e-06 -3.0921737e-06) to (6.5160354 6.5160354 6.5160354) with tilt (-1.9379316e-14 5.887774e-15 -1.0867438e-14) triclinic box = (-3.0921737e-06 -3.0921737e-06 -3.0921737e-06) to (6.5160354 6.5160354 6.5160354) with tilt (-1.9379316e-14 5.8892518e-15 -1.0867438e-14) triclinic box = (-3.0921737e-06 -3.0921737e-06 -3.0921737e-06) to (6.5160354 6.5160354 6.5160354) with tilt (-1.9379316e-14 5.8892518e-15 -1.0870166e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18181015 estimated absolute RMS force accuracy = 1.6010688e-05 estimated relative force accuracy = 1.1118807e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0017740977 -11.290998 543200.44 543200.45 543200.43 -0.0074458599 0.0012134124 -0.0095027606 -11.290998 543200.44 543200.45 543200.43 -0.0074458599 0.0012134124 -0.0095027606 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0929496e-06 -3.0921737e-06 -3.0921737e-06) to (6.5176705 6.5160354 6.5160354) with tilt (-1.9379316e-14 5.8892518e-15 -1.0870166e-14) triclinic box = (-3.0929496e-06 -3.0929496e-06 -3.0921737e-06) to (6.5176705 6.5176705 6.5160354) with tilt (-1.9379316e-14 5.8892518e-15 -1.0870166e-14) triclinic box = (-3.0929496e-06 -3.0929496e-06 -3.0929496e-06) to (6.5176705 6.5176705 6.5176705) with tilt (-1.9379316e-14 5.8892518e-15 -1.0870166e-14) triclinic box = (-3.0929496e-06 -3.0929496e-06 -3.0929496e-06) to (6.5176705 6.5176705 6.5176705) with tilt (-1.9384179e-14 5.8892518e-15 -1.0870166e-14) triclinic box = (-3.0929496e-06 -3.0929496e-06 -3.0929496e-06) to (6.5176705 6.5176705 6.5176705) with tilt (-1.9384179e-14 5.8907297e-15 -1.0870166e-14) triclinic box = (-3.0929496e-06 -3.0929496e-06 -3.0929496e-06) to (6.5176705 6.5176705 6.5176705) with tilt (-1.9384179e-14 5.8907297e-15 -1.0872893e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18180756 estimated absolute RMS force accuracy = 1.6009536e-05 estimated relative force accuracy = 1.1118008e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0017809567 -11.288565 542097.71 542097.72 542097.73 -0.0042962827 -0.014965608 0.010049266 -11.288565 542097.71 542097.72 542097.73 -0.0042962827 -0.014965608 0.010049266 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0937256e-06 -3.0929496e-06 -3.0929496e-06) to (6.5193057 6.5176705 6.5176705) with tilt (-1.9384179e-14 5.8907297e-15 -1.0872893e-14) triclinic box = (-3.0937256e-06 -3.0937256e-06 -3.0929496e-06) to (6.5193057 6.5193057 6.5176705) with tilt (-1.9384179e-14 5.8907297e-15 -1.0872893e-14) triclinic box = (-3.0937256e-06 -3.0937256e-06 -3.0937256e-06) to (6.5193057 6.5193057 6.5193057) with tilt (-1.9384179e-14 5.8907297e-15 -1.0872893e-14) triclinic box = (-3.0937256e-06 -3.0937256e-06 -3.0937256e-06) to (6.5193057 6.5193057 6.5193057) with tilt (-1.9389042e-14 5.8907297e-15 -1.0872893e-14) triclinic box = (-3.0937256e-06 -3.0937256e-06 -3.0937256e-06) to (6.5193057 6.5193057 6.5193057) with tilt (-1.9389042e-14 5.8922075e-15 -1.0872893e-14) triclinic box = (-3.0937256e-06 -3.0937256e-06 -3.0937256e-06) to (6.5193057 6.5193057 6.5193057) with tilt (-1.9389042e-14 5.8922075e-15 -1.0875621e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18180498 estimated absolute RMS force accuracy = 1.6008386e-05 estimated relative force accuracy = 1.1117209e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0017878361 -11.286148 540995.21 540995.21 540995.18 -0.0094331957 -0.0078743429 -0.0078468434 -11.286148 540995.21 540995.21 540995.18 -0.0094331957 -0.0078743429 -0.0078468434 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0945015e-06 -3.0937256e-06 -3.0937256e-06) to (6.5209408 6.5193057 6.5193057) with tilt (-1.9389042e-14 5.8922075e-15 -1.0875621e-14) triclinic box = (-3.0945015e-06 -3.0945015e-06 -3.0937256e-06) to (6.5209408 6.5209408 6.5193057) with tilt (-1.9389042e-14 5.8922075e-15 -1.0875621e-14) triclinic box = (-3.0945015e-06 -3.0945015e-06 -3.0945015e-06) to (6.5209408 6.5209408 6.5209408) with tilt (-1.9389042e-14 5.8922075e-15 -1.0875621e-14) triclinic box = (-3.0945015e-06 -3.0945015e-06 -3.0945015e-06) to (6.5209408 6.5209408 6.5209408) with tilt (-1.9393905e-14 5.8922075e-15 -1.0875621e-14) triclinic box = (-3.0945015e-06 -3.0945015e-06 -3.0945015e-06) to (6.5209408 6.5209408 6.5209408) with tilt (-1.9393905e-14 5.8936854e-15 -1.0875621e-14) triclinic box = (-3.0945015e-06 -3.0945015e-06 -3.0945015e-06) to (6.5209408 6.5209408 6.5209408) with tilt (-1.9393905e-14 5.8936854e-15 -1.0878349e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18180239 estimated absolute RMS force accuracy = 1.6007237e-05 estimated relative force accuracy = 1.1116411e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0017951057 -11.283717 539897.26 539897.26 539897.26 0.0043170041 0.0062507845 0.019828113 -11.283717 539897.26 539897.26 539897.26 0.0043170041 0.0062507845 0.019828113 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0952775e-06 -3.0945015e-06 -3.0945015e-06) to (6.522576 6.5209408 6.5209408) with tilt (-1.9393905e-14 5.8936854e-15 -1.0878349e-14) triclinic box = (-3.0952775e-06 -3.0952775e-06 -3.0945015e-06) to (6.522576 6.522576 6.5209408) with tilt (-1.9393905e-14 5.8936854e-15 -1.0878349e-14) triclinic box = (-3.0952775e-06 -3.0952775e-06 -3.0952775e-06) to (6.522576 6.522576 6.522576) with tilt (-1.9393905e-14 5.8936854e-15 -1.0878349e-14) triclinic box = (-3.0952775e-06 -3.0952775e-06 -3.0952775e-06) to (6.522576 6.522576 6.522576) with tilt (-1.9398768e-14 5.8936854e-15 -1.0878349e-14) triclinic box = (-3.0952775e-06 -3.0952775e-06 -3.0952775e-06) to (6.522576 6.522576 6.522576) with tilt (-1.9398768e-14 5.8951632e-15 -1.0878349e-14) triclinic box = (-3.0952775e-06 -3.0952775e-06 -3.0952775e-06) to (6.522576 6.522576 6.522576) with tilt (-1.9398768e-14 5.8951632e-15 -1.0881077e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817998 estimated absolute RMS force accuracy = 1.6006089e-05 estimated relative force accuracy = 1.1115614e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018029354 -11.281291 538800.74 538800.73 538800.71 0.00010255839 0.021207814 -0.018559137 -11.281291 538800.74 538800.73 538800.71 0.00010255839 0.021207814 -0.018559137 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0960535e-06 -3.0952775e-06 -3.0952775e-06) to (6.5242111 6.522576 6.522576) with tilt (-1.9398768e-14 5.8951632e-15 -1.0881077e-14) triclinic box = (-3.0960535e-06 -3.0960534e-06 -3.0952775e-06) to (6.5242111 6.5242111 6.522576) with tilt (-1.9398768e-14 5.8951632e-15 -1.0881077e-14) triclinic box = (-3.0960535e-06 -3.0960534e-06 -3.0960534e-06) to (6.5242111 6.5242111 6.5242111) with tilt (-1.9398768e-14 5.8951632e-15 -1.0881077e-14) triclinic box = (-3.0960535e-06 -3.0960534e-06 -3.0960534e-06) to (6.5242111 6.5242111 6.5242111) with tilt (-1.9403631e-14 5.8951632e-15 -1.0881077e-14) triclinic box = (-3.0960535e-06 -3.0960534e-06 -3.0960534e-06) to (6.5242111 6.5242111 6.5242111) with tilt (-1.9403631e-14 5.8966411e-15 -1.0881077e-14) triclinic box = (-3.0960535e-06 -3.0960534e-06 -3.0960534e-06) to (6.5242111 6.5242111 6.5242111) with tilt (-1.9403631e-14 5.8966411e-15 -1.0883804e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18179722 estimated absolute RMS force accuracy = 1.6004942e-05 estimated relative force accuracy = 1.1114817e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.00180972 -11.278868 537706.09 537706.05 537706.06 0.012144215 0.014737534 -0.0043663581 -11.278868 537706.09 537706.05 537706.06 0.012144215 0.014737534 -0.0043663581 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0968294e-06 -3.0960534e-06 -3.0960534e-06) to (6.5258462 6.5242111 6.5242111) with tilt (-1.9403631e-14 5.8966411e-15 -1.0883804e-14) triclinic box = (-3.0968294e-06 -3.0968294e-06 -3.0960534e-06) to (6.5258462 6.5258462 6.5242111) with tilt (-1.9403631e-14 5.8966411e-15 -1.0883804e-14) triclinic box = (-3.0968294e-06 -3.0968294e-06 -3.0968294e-06) to (6.5258462 6.5258462 6.5258462) with tilt (-1.9403631e-14 5.8966411e-15 -1.0883804e-14) triclinic box = (-3.0968294e-06 -3.0968294e-06 -3.0968294e-06) to (6.5258462 6.5258462 6.5258462) with tilt (-1.9408495e-14 5.8966411e-15 -1.0883804e-14) triclinic box = (-3.0968294e-06 -3.0968294e-06 -3.0968294e-06) to (6.5258462 6.5258462 6.5258462) with tilt (-1.9408495e-14 5.8981189e-15 -1.0883804e-14) triclinic box = (-3.0968294e-06 -3.0968294e-06 -3.0968294e-06) to (6.5258462 6.5258462 6.5258462) with tilt (-1.9408495e-14 5.8981189e-15 -1.0886532e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18179463 estimated absolute RMS force accuracy = 1.6003796e-05 estimated relative force accuracy = 1.1114021e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018160868 -11.27644 536614.55 536614.58 536614.58 -0.013528142 0.0081682876 -0.0031677096 -11.27644 536614.55 536614.58 536614.58 -0.013528142 0.0081682876 -0.0031677096 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0976054e-06 -3.0968294e-06 -3.0968294e-06) to (6.5274814 6.5258462 6.5258462) with tilt (-1.9408495e-14 5.8981189e-15 -1.0886532e-14) triclinic box = (-3.0976054e-06 -3.0976054e-06 -3.0968294e-06) to (6.5274814 6.5274814 6.5258462) with tilt (-1.9408495e-14 5.8981189e-15 -1.0886532e-14) triclinic box = (-3.0976054e-06 -3.0976054e-06 -3.0976053e-06) to (6.5274814 6.5274814 6.5274814) with tilt (-1.9408495e-14 5.8981189e-15 -1.0886532e-14) triclinic box = (-3.0976054e-06 -3.0976054e-06 -3.0976053e-06) to (6.5274814 6.5274814 6.5274814) with tilt (-1.9413358e-14 5.8981189e-15 -1.0886532e-14) triclinic box = (-3.0976054e-06 -3.0976054e-06 -3.0976053e-06) to (6.5274814 6.5274814 6.5274814) with tilt (-1.9413358e-14 5.8995968e-15 -1.0886532e-14) triclinic box = (-3.0976054e-06 -3.0976054e-06 -3.0976053e-06) to (6.5274814 6.5274814 6.5274814) with tilt (-1.9413358e-14 5.8995968e-15 -1.088926e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18179205 estimated absolute RMS force accuracy = 1.6002651e-05 estimated relative force accuracy = 1.1113226e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018236982 -11.274015 535524.31 535524.26 535524.27 -0.0068435573 -0.0012584078 0.016709995 -11.274015 535524.31 535524.26 535524.27 -0.0068435573 -0.0012584078 0.016709995 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0983813e-06 -3.0976054e-06 -3.0976053e-06) to (6.5291165 6.5274814 6.5274814) with tilt (-1.9413358e-14 5.8995968e-15 -1.088926e-14) triclinic box = (-3.0983813e-06 -3.0983813e-06 -3.0976053e-06) to (6.5291165 6.5291165 6.5274814) with tilt (-1.9413358e-14 5.8995968e-15 -1.088926e-14) triclinic box = (-3.0983813e-06 -3.0983813e-06 -3.0983813e-06) to (6.5291165 6.5291165 6.5291165) with tilt (-1.9413358e-14 5.8995968e-15 -1.088926e-14) triclinic box = (-3.0983813e-06 -3.0983813e-06 -3.0983813e-06) to (6.5291165 6.5291165 6.5291165) with tilt (-1.9418221e-14 5.8995968e-15 -1.088926e-14) triclinic box = (-3.0983813e-06 -3.0983813e-06 -3.0983813e-06) to (6.5291165 6.5291165 6.5291165) with tilt (-1.9418221e-14 5.9010747e-15 -1.088926e-14) triclinic box = (-3.0983813e-06 -3.0983813e-06 -3.0983813e-06) to (6.5291165 6.5291165 6.5291165) with tilt (-1.9418221e-14 5.9010747e-15 -1.0891988e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18178947 estimated absolute RMS force accuracy = 1.6001508e-05 estimated relative force accuracy = 1.1112432e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018303735 -11.271592 534436.87 534436.87 534436.87 0.024194396 -0.014762813 -0.0079369147 -11.271592 534436.87 534436.87 534436.87 0.024194396 -0.014762813 -0.0079369147 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0991573e-06 -3.0983813e-06 -3.0983813e-06) to (6.5307517 6.5291165 6.5291165) with tilt (-1.9418221e-14 5.9010747e-15 -1.0891988e-14) triclinic box = (-3.0991573e-06 -3.0991573e-06 -3.0983813e-06) to (6.5307517 6.5307517 6.5291165) with tilt (-1.9418221e-14 5.9010747e-15 -1.0891988e-14) triclinic box = (-3.0991573e-06 -3.0991573e-06 -3.0991573e-06) to (6.5307517 6.5307517 6.5307517) with tilt (-1.9418221e-14 5.9010747e-15 -1.0891988e-14) triclinic box = (-3.0991573e-06 -3.0991573e-06 -3.0991573e-06) to (6.5307517 6.5307517 6.5307517) with tilt (-1.9423084e-14 5.9010747e-15 -1.0891988e-14) triclinic box = (-3.0991573e-06 -3.0991573e-06 -3.0991573e-06) to (6.5307517 6.5307517 6.5307517) with tilt (-1.9423084e-14 5.9025525e-15 -1.0891988e-14) triclinic box = (-3.0991573e-06 -3.0991573e-06 -3.0991573e-06) to (6.5307517 6.5307517 6.5307517) with tilt (-1.9423084e-14 5.9025525e-15 -1.0894716e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18178688 estimated absolute RMS force accuracy = 1.6000365e-05 estimated relative force accuracy = 1.1111638e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018377701 -11.269166 533351.71 533351.64 533351.65 -0.0058414586 0.021589048 -0.0033097927 -11.269166 533351.71 533351.64 533351.65 -0.0058414586 0.021589048 -0.0033097927 Loop time of 5.81e-07 on 1 procs for 0 steps with 20 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0999332e-06 -3.0991573e-06 -3.0991573e-06) to (6.5323868 6.5307517 6.5307517) with tilt (-1.9423084e-14 5.9025525e-15 -1.0894716e-14) triclinic box = (-3.0999332e-06 -3.0999332e-06 -3.0991573e-06) to (6.5323868 6.5323868 6.5307517) with tilt (-1.9423084e-14 5.9025525e-15 -1.0894716e-14) triclinic box = (-3.0999332e-06 -3.0999332e-06 -3.0999332e-06) to (6.5323868 6.5323868 6.5323868) with tilt (-1.9423084e-14 5.9025525e-15 -1.0894716e-14) triclinic box = (-3.0999332e-06 -3.0999332e-06 -3.0999332e-06) to (6.5323868 6.5323868 6.5323868) with tilt (-1.9427947e-14 5.9025525e-15 -1.0894716e-14) triclinic box = (-3.0999332e-06 -3.0999332e-06 -3.0999332e-06) to (6.5323868 6.5323868 6.5323868) with tilt (-1.9427947e-14 5.9040304e-15 -1.0894716e-14) triclinic box = (-3.0999332e-06 -3.0999332e-06 -3.0999332e-06) to (6.5323868 6.5323868 6.5323868) with tilt (-1.9427947e-14 5.9040304e-15 -1.0897443e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817843 estimated absolute RMS force accuracy = 1.5999223e-05 estimated relative force accuracy = 1.1110846e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018443379 -11.266746 532269.18 532269.17 532269.17 0.019599933 -0.00044569157 -0.001564734 -11.266746 532269.18 532269.17 532269.17 0.019599933 -0.00044569157 -0.001564734 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32428 Ave neighs/atom = 1621.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1007092e-06 -3.0999332e-06 -3.0999332e-06) to (6.5340219 6.5323868 6.5323868) with tilt (-1.9427947e-14 5.9040304e-15 -1.0897443e-14) triclinic box = (-3.1007092e-06 -3.1007092e-06 -3.0999332e-06) to (6.5340219 6.5340219 6.5323868) with tilt (-1.9427947e-14 5.9040304e-15 -1.0897443e-14) triclinic box = (-3.1007092e-06 -3.1007092e-06 -3.1007092e-06) to (6.5340219 6.5340219 6.5340219) with tilt (-1.9427947e-14 5.9040304e-15 -1.0897443e-14) triclinic box = (-3.1007092e-06 -3.1007092e-06 -3.1007092e-06) to (6.5340219 6.5340219 6.5340219) with tilt (-1.943281e-14 5.9040304e-15 -1.0897443e-14) triclinic box = (-3.1007092e-06 -3.1007092e-06 -3.1007092e-06) to (6.5340219 6.5340219 6.5340219) with tilt (-1.943281e-14 5.9055082e-15 -1.0897443e-14) triclinic box = (-3.1007092e-06 -3.1007092e-06 -3.1007092e-06) to (6.5340219 6.5340219 6.5340219) with tilt (-1.943281e-14 5.9055082e-15 -1.0900171e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18178172 estimated absolute RMS force accuracy = 1.5998083e-05 estimated relative force accuracy = 1.1110053e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018525113 -11.264319 531189.07 531189.06 531189.06 -0.010732834 0.013951601 -0.014775897 -11.264319 531189.07 531189.06 531189.06 -0.010732834 0.013951601 -0.014775897 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32332 ave 32332 max 32332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32332 Ave neighs/atom = 1616.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1014851e-06 -3.1007092e-06 -3.1007092e-06) to (6.5356571 6.5340219 6.5340219) with tilt (-1.943281e-14 5.9055082e-15 -1.0900171e-14) triclinic box = (-3.1014851e-06 -3.1014851e-06 -3.1007092e-06) to (6.5356571 6.5356571 6.5340219) with tilt (-1.943281e-14 5.9055082e-15 -1.0900171e-14) triclinic box = (-3.1014851e-06 -3.1014851e-06 -3.1014851e-06) to (6.5356571 6.5356571 6.5356571) with tilt (-1.943281e-14 5.9055082e-15 -1.0900171e-14) triclinic box = (-3.1014851e-06 -3.1014851e-06 -3.1014851e-06) to (6.5356571 6.5356571 6.5356571) with tilt (-1.9437673e-14 5.9055082e-15 -1.0900171e-14) triclinic box = (-3.1014851e-06 -3.1014851e-06 -3.1014851e-06) to (6.5356571 6.5356571 6.5356571) with tilt (-1.9437673e-14 5.9069861e-15 -1.0900171e-14) triclinic box = (-3.1014851e-06 -3.1014851e-06 -3.1014851e-06) to (6.5356571 6.5356571 6.5356571) with tilt (-1.9437673e-14 5.9069861e-15 -1.0902899e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18177914 estimated absolute RMS force accuracy = 1.5996943e-05 estimated relative force accuracy = 1.1109262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018594477 -11.261895 530110.91 530110.9 530110.89 -0.022551946 0.012910037 0.015032063 -11.261895 530110.91 530110.9 530110.89 -0.022551946 0.012910037 0.015032063 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32332 ave 32332 max 32332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32332 Ave neighs/atom = 1616.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1022611e-06 -3.1014851e-06 -3.1014851e-06) to (6.5372922 6.5356571 6.5356571) with tilt (-1.9437673e-14 5.9069861e-15 -1.0902899e-14) triclinic box = (-3.1022611e-06 -3.1022611e-06 -3.1014851e-06) to (6.5372922 6.5372922 6.5356571) with tilt (-1.9437673e-14 5.9069861e-15 -1.0902899e-14) triclinic box = (-3.1022611e-06 -3.1022611e-06 -3.1022611e-06) to (6.5372922 6.5372922 6.5372922) with tilt (-1.9437673e-14 5.9069861e-15 -1.0902899e-14) triclinic box = (-3.1022611e-06 -3.1022611e-06 -3.1022611e-06) to (6.5372922 6.5372922 6.5372922) with tilt (-1.9442536e-14 5.9069861e-15 -1.0902899e-14) triclinic box = (-3.1022611e-06 -3.1022611e-06 -3.1022611e-06) to (6.5372922 6.5372922 6.5372922) with tilt (-1.9442536e-14 5.9084639e-15 -1.0902899e-14) triclinic box = (-3.1022611e-06 -3.1022611e-06 -3.1022611e-06) to (6.5372922 6.5372922 6.5372922) with tilt (-1.9442536e-14 5.9084639e-15 -1.0905627e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18177656 estimated absolute RMS force accuracy = 1.5995804e-05 estimated relative force accuracy = 1.1108471e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018654298 -11.259471 529035.07 529035.1 529035.07 -0.010233577 0.019435958 -0.011535531 -11.259471 529035.07 529035.1 529035.07 -0.010233577 0.019435958 -0.011535531 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32332 ave 32332 max 32332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32332 Ave neighs/atom = 1616.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.103037e-06 -3.1022611e-06 -3.1022611e-06) to (6.5389274 6.5372922 6.5372922) with tilt (-1.9442536e-14 5.9084639e-15 -1.0905627e-14) triclinic box = (-3.103037e-06 -3.103037e-06 -3.1022611e-06) to (6.5389274 6.5389274 6.5372922) with tilt (-1.9442536e-14 5.9084639e-15 -1.0905627e-14) triclinic box = (-3.103037e-06 -3.103037e-06 -3.103037e-06) to (6.5389274 6.5389274 6.5389274) with tilt (-1.9442536e-14 5.9084639e-15 -1.0905627e-14) triclinic box = (-3.103037e-06 -3.103037e-06 -3.103037e-06) to (6.5389274 6.5389274 6.5389274) with tilt (-1.9447399e-14 5.9084639e-15 -1.0905627e-14) triclinic box = (-3.103037e-06 -3.103037e-06 -3.103037e-06) to (6.5389274 6.5389274 6.5389274) with tilt (-1.9447399e-14 5.9099418e-15 -1.0905627e-14) triclinic box = (-3.103037e-06 -3.103037e-06 -3.103037e-06) to (6.5389274 6.5389274 6.5389274) with tilt (-1.9447399e-14 5.9099418e-15 -1.0908354e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18177398 estimated absolute RMS force accuracy = 1.5994667e-05 estimated relative force accuracy = 1.1107681e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018736964 -11.257056 527961.23 527961.18 527961.17 0.0020687998 -0.016070739 0.0085039915 -11.257056 527961.23 527961.18 527961.17 0.0020687998 -0.016070739 0.0085039915 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.103813e-06 -3.103037e-06 -3.103037e-06) to (6.5405625 6.5389274 6.5389274) with tilt (-1.9447399e-14 5.9099418e-15 -1.0908354e-14) triclinic box = (-3.103813e-06 -3.103813e-06 -3.103037e-06) to (6.5405625 6.5405625 6.5389274) with tilt (-1.9447399e-14 5.9099418e-15 -1.0908354e-14) triclinic box = (-3.103813e-06 -3.103813e-06 -3.103813e-06) to (6.5405625 6.5405625 6.5405625) with tilt (-1.9447399e-14 5.9099418e-15 -1.0908354e-14) triclinic box = (-3.103813e-06 -3.103813e-06 -3.103813e-06) to (6.5405625 6.5405625 6.5405625) with tilt (-1.9452262e-14 5.9099418e-15 -1.0908354e-14) triclinic box = (-3.103813e-06 -3.103813e-06 -3.103813e-06) to (6.5405625 6.5405625 6.5405625) with tilt (-1.9452262e-14 5.9114196e-15 -1.0908354e-14) triclinic box = (-3.103813e-06 -3.103813e-06 -3.103813e-06) to (6.5405625 6.5405625 6.5405625) with tilt (-1.9452262e-14 5.9114196e-15 -1.0911082e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817714 estimated absolute RMS force accuracy = 1.5993531e-05 estimated relative force accuracy = 1.1106892e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.001880607 -11.254627 526890.37 526890.36 526890.35 -0.014860758 0.024710759 0.0082362245 -11.254627 526890.37 526890.36 526890.35 -0.014860758 0.024710759 0.0082362245 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1045889e-06 -3.103813e-06 -3.103813e-06) to (6.5421976 6.5405625 6.5405625) with tilt (-1.9452262e-14 5.9114196e-15 -1.0911082e-14) triclinic box = (-3.1045889e-06 -3.1045889e-06 -3.103813e-06) to (6.5421976 6.5421976 6.5405625) with tilt (-1.9452262e-14 5.9114196e-15 -1.0911082e-14) triclinic box = (-3.1045889e-06 -3.1045889e-06 -3.1045889e-06) to (6.5421976 6.5421976 6.5421976) with tilt (-1.9452262e-14 5.9114196e-15 -1.0911082e-14) triclinic box = (-3.1045889e-06 -3.1045889e-06 -3.1045889e-06) to (6.5421976 6.5421976 6.5421976) with tilt (-1.9457125e-14 5.9114196e-15 -1.0911082e-14) triclinic box = (-3.1045889e-06 -3.1045889e-06 -3.1045889e-06) to (6.5421976 6.5421976 6.5421976) with tilt (-1.9457125e-14 5.9128975e-15 -1.0911082e-14) triclinic box = (-3.1045889e-06 -3.1045889e-06 -3.1045889e-06) to (6.5421976 6.5421976 6.5421976) with tilt (-1.9457125e-14 5.9128975e-15 -1.091381e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18176882 estimated absolute RMS force accuracy = 1.5992395e-05 estimated relative force accuracy = 1.1106104e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018876711 -11.252202 525823.45 525823.44 525823.42 0.0054212542 -0.0021272671 0.011777238 -11.252202 525823.45 525823.44 525823.42 0.0054212542 -0.0021272671 0.011777238 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1053649e-06 -3.1045889e-06 -3.1045889e-06) to (6.5438328 6.5421976 6.5421976) with tilt (-1.9457125e-14 5.9128975e-15 -1.091381e-14) triclinic box = (-3.1053649e-06 -3.1053649e-06 -3.1045889e-06) to (6.5438328 6.5438328 6.5421976) with tilt (-1.9457125e-14 5.9128975e-15 -1.091381e-14) triclinic box = (-3.1053649e-06 -3.1053649e-06 -3.1053649e-06) to (6.5438328 6.5438328 6.5438328) with tilt (-1.9457125e-14 5.9128975e-15 -1.091381e-14) triclinic box = (-3.1053649e-06 -3.1053649e-06 -3.1053649e-06) to (6.5438328 6.5438328 6.5438328) with tilt (-1.9461988e-14 5.9128975e-15 -1.091381e-14) triclinic box = (-3.1053649e-06 -3.1053649e-06 -3.1053649e-06) to (6.5438328 6.5438328 6.5438328) with tilt (-1.9461988e-14 5.9143753e-15 -1.091381e-14) triclinic box = (-3.1053649e-06 -3.1053649e-06 -3.1053649e-06) to (6.5438328 6.5438328 6.5438328) with tilt (-1.9461988e-14 5.9143753e-15 -1.0916538e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18176624 estimated absolute RMS force accuracy = 1.5991261e-05 estimated relative force accuracy = 1.1105316e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0018962498 -11.249794 524754.59 524754.61 524754.58 0.0022942748 0.016298268 0.013624278 -11.249794 524754.59 524754.61 524754.58 0.0022942748 0.016298268 0.013624278 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1061408e-06 -3.1053649e-06 -3.1053649e-06) to (6.5454679 6.5438328 6.5438328) with tilt (-1.9461988e-14 5.9143753e-15 -1.0916538e-14) triclinic box = (-3.1061408e-06 -3.1061408e-06 -3.1053649e-06) to (6.5454679 6.5454679 6.5438328) with tilt (-1.9461988e-14 5.9143753e-15 -1.0916538e-14) triclinic box = (-3.1061408e-06 -3.1061408e-06 -3.1061408e-06) to (6.5454679 6.5454679 6.5454679) with tilt (-1.9461988e-14 5.9143753e-15 -1.0916538e-14) triclinic box = (-3.1061408e-06 -3.1061408e-06 -3.1061408e-06) to (6.5454679 6.5454679 6.5454679) with tilt (-1.9466851e-14 5.9143753e-15 -1.0916538e-14) triclinic box = (-3.1061408e-06 -3.1061408e-06 -3.1061408e-06) to (6.5454679 6.5454679 6.5454679) with tilt (-1.9466851e-14 5.9158532e-15 -1.0916538e-14) triclinic box = (-3.1061408e-06 -3.1061408e-06 -3.1061408e-06) to (6.5454679 6.5454679 6.5454679) with tilt (-1.9466851e-14 5.9158532e-15 -1.0919265e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18176367 estimated absolute RMS force accuracy = 1.5990128e-05 estimated relative force accuracy = 1.1104529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019032456 -11.247365 523691 523690.99 523690.97 0.0099463674 0.010829944 0.00019212859 -11.247365 523691 523690.99 523690.97 0.0099463674 0.010829944 0.00019212859 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32044 ave 32044 max 32044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32044 Ave neighs/atom = 1602.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1069168e-06 -3.1061408e-06 -3.1061408e-06) to (6.5471031 6.5454679 6.5454679) with tilt (-1.9466851e-14 5.9158532e-15 -1.0919265e-14) triclinic box = (-3.1069168e-06 -3.1069168e-06 -3.1061408e-06) to (6.5471031 6.5471031 6.5454679) with tilt (-1.9466851e-14 5.9158532e-15 -1.0919265e-14) triclinic box = (-3.1069168e-06 -3.1069168e-06 -3.1069168e-06) to (6.5471031 6.5471031 6.5471031) with tilt (-1.9466851e-14 5.9158532e-15 -1.0919265e-14) triclinic box = (-3.1069168e-06 -3.1069168e-06 -3.1069168e-06) to (6.5471031 6.5471031 6.5471031) with tilt (-1.9471714e-14 5.9158532e-15 -1.0919265e-14) triclinic box = (-3.1069168e-06 -3.1069168e-06 -3.1069168e-06) to (6.5471031 6.5471031 6.5471031) with tilt (-1.9471714e-14 5.9173311e-15 -1.0919265e-14) triclinic box = (-3.1069168e-06 -3.1069168e-06 -3.1069168e-06) to (6.5471031 6.5471031 6.5471031) with tilt (-1.9471714e-14 5.9173311e-15 -1.0921993e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18176109 estimated absolute RMS force accuracy = 1.5988996e-05 estimated relative force accuracy = 1.1103743e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019101502 -11.244942 522628.82 522628.81 522628.79 -0.016468337 0.013343289 -0.0076135933 -11.244942 522628.82 522628.81 522628.79 -0.016468337 0.013343289 -0.0076135933 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32044 ave 32044 max 32044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32044 Ave neighs/atom = 1602.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1076928e-06 -3.1069168e-06 -3.1069168e-06) to (6.5487382 6.5471031 6.5471031) with tilt (-1.9471714e-14 5.9173311e-15 -1.0921993e-14) triclinic box = (-3.1076928e-06 -3.1076927e-06 -3.1069168e-06) to (6.5487382 6.5487382 6.5471031) with tilt (-1.9471714e-14 5.9173311e-15 -1.0921993e-14) triclinic box = (-3.1076928e-06 -3.1076927e-06 -3.1076927e-06) to (6.5487382 6.5487382 6.5487382) with tilt (-1.9471714e-14 5.9173311e-15 -1.0921993e-14) triclinic box = (-3.1076928e-06 -3.1076927e-06 -3.1076927e-06) to (6.5487382 6.5487382 6.5487382) with tilt (-1.9476577e-14 5.9173311e-15 -1.0921993e-14) triclinic box = (-3.1076928e-06 -3.1076927e-06 -3.1076927e-06) to (6.5487382 6.5487382 6.5487382) with tilt (-1.9476577e-14 5.9188089e-15 -1.0921993e-14) triclinic box = (-3.1076928e-06 -3.1076927e-06 -3.1076927e-06) to (6.5487382 6.5487382 6.5487382) with tilt (-1.9476577e-14 5.9188089e-15 -1.0924721e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18175851 estimated absolute RMS force accuracy = 1.5987865e-05 estimated relative force accuracy = 1.1102957e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019171894 -11.242528 521568.23 521568.25 521568.26 -0.0052304045 0.0047615623 -0.0083133691 -11.242528 521568.23 521568.25 521568.26 -0.0052304045 0.0047615623 -0.0083133691 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32044 ave 32044 max 32044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32044 Ave neighs/atom = 1602.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1084687e-06 -3.1076927e-06 -3.1076927e-06) to (6.5503733 6.5487382 6.5487382) with tilt (-1.9476577e-14 5.9188089e-15 -1.0924721e-14) triclinic box = (-3.1084687e-06 -3.1084687e-06 -3.1076927e-06) to (6.5503733 6.5503733 6.5487382) with tilt (-1.9476577e-14 5.9188089e-15 -1.0924721e-14) triclinic box = (-3.1084687e-06 -3.1084687e-06 -3.1084687e-06) to (6.5503733 6.5503733 6.5503733) with tilt (-1.9476577e-14 5.9188089e-15 -1.0924721e-14) triclinic box = (-3.1084687e-06 -3.1084687e-06 -3.1084687e-06) to (6.5503733 6.5503733 6.5503733) with tilt (-1.9481441e-14 5.9188089e-15 -1.0924721e-14) triclinic box = (-3.1084687e-06 -3.1084687e-06 -3.1084687e-06) to (6.5503733 6.5503733 6.5503733) with tilt (-1.9481441e-14 5.9202868e-15 -1.0924721e-14) triclinic box = (-3.1084687e-06 -3.1084687e-06 -3.1084687e-06) to (6.5503733 6.5503733 6.5503733) with tilt (-1.9481441e-14 5.9202868e-15 -1.0927449e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18175594 estimated absolute RMS force accuracy = 1.5986735e-05 estimated relative force accuracy = 1.1102173e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019220842 -11.240109 520508.72 520508.73 520508.71 -0.0012526944 0.011271437 0.0099231047 -11.240109 520508.72 520508.73 520508.71 -0.0012526944 0.011271437 0.0099231047 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32044 ave 32044 max 32044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32044 Ave neighs/atom = 1602.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1092447e-06 -3.1084687e-06 -3.1084687e-06) to (6.5520085 6.5503733 6.5503733) with tilt (-1.9481441e-14 5.9202868e-15 -1.0927449e-14) triclinic box = (-3.1092447e-06 -3.1092447e-06 -3.1084687e-06) to (6.5520085 6.5520085 6.5503733) with tilt (-1.9481441e-14 5.9202868e-15 -1.0927449e-14) triclinic box = (-3.1092447e-06 -3.1092447e-06 -3.1092446e-06) to (6.5520085 6.5520085 6.5520085) with tilt (-1.9481441e-14 5.9202868e-15 -1.0927449e-14) triclinic box = (-3.1092447e-06 -3.1092447e-06 -3.1092446e-06) to (6.5520085 6.5520085 6.5520085) with tilt (-1.9486304e-14 5.9202868e-15 -1.0927449e-14) triclinic box = (-3.1092447e-06 -3.1092447e-06 -3.1092446e-06) to (6.5520085 6.5520085 6.5520085) with tilt (-1.9486304e-14 5.9217646e-15 -1.0927449e-14) triclinic box = (-3.1092447e-06 -3.1092447e-06 -3.1092446e-06) to (6.5520085 6.5520085 6.5520085) with tilt (-1.9486304e-14 5.9217646e-15 -1.0930177e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18175336 estimated absolute RMS force accuracy = 1.5985606e-05 estimated relative force accuracy = 1.1101389e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019290765 -11.237689 519453.16 519453.15 519453.17 0.021687654 0.005929873 -0.015413165 -11.237689 519453.16 519453.15 519453.17 0.021687654 0.005929873 -0.015413165 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1100206e-06 -3.1092447e-06 -3.1092446e-06) to (6.5536436 6.5520085 6.5520085) with tilt (-1.9486304e-14 5.9217646e-15 -1.0930177e-14) triclinic box = (-3.1100206e-06 -3.1100206e-06 -3.1092446e-06) to (6.5536436 6.5536436 6.5520085) with tilt (-1.9486304e-14 5.9217646e-15 -1.0930177e-14) triclinic box = (-3.1100206e-06 -3.1100206e-06 -3.1100206e-06) to (6.5536436 6.5536436 6.5536436) with tilt (-1.9486304e-14 5.9217646e-15 -1.0930177e-14) triclinic box = (-3.1100206e-06 -3.1100206e-06 -3.1100206e-06) to (6.5536436 6.5536436 6.5536436) with tilt (-1.9491167e-14 5.9217646e-15 -1.0930177e-14) triclinic box = (-3.1100206e-06 -3.1100206e-06 -3.1100206e-06) to (6.5536436 6.5536436 6.5536436) with tilt (-1.9491167e-14 5.9232425e-15 -1.0930177e-14) triclinic box = (-3.1100206e-06 -3.1100206e-06 -3.1100206e-06) to (6.5536436 6.5536436 6.5536436) with tilt (-1.9491167e-14 5.9232425e-15 -1.0932904e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18175079 estimated absolute RMS force accuracy = 1.5984478e-05 estimated relative force accuracy = 1.1100605e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019372788 -11.235269 518399.76 518399.75 518399.76 0.00018693815 -0.0029957381 -0.0069842472 -11.235269 518399.76 518399.75 518399.76 0.00018693815 -0.0029957381 -0.0069842472 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1107966e-06 -3.1100206e-06 -3.1100206e-06) to (6.5552788 6.5536436 6.5536436) with tilt (-1.9491167e-14 5.9232425e-15 -1.0932904e-14) triclinic box = (-3.1107966e-06 -3.1107966e-06 -3.1100206e-06) to (6.5552788 6.5552788 6.5536436) with tilt (-1.9491167e-14 5.9232425e-15 -1.0932904e-14) triclinic box = (-3.1107966e-06 -3.1107966e-06 -3.1107966e-06) to (6.5552788 6.5552788 6.5552788) with tilt (-1.9491167e-14 5.9232425e-15 -1.0932904e-14) triclinic box = (-3.1107966e-06 -3.1107966e-06 -3.1107966e-06) to (6.5552788 6.5552788 6.5552788) with tilt (-1.949603e-14 5.9232425e-15 -1.0932904e-14) triclinic box = (-3.1107966e-06 -3.1107966e-06 -3.1107966e-06) to (6.5552788 6.5552788 6.5552788) with tilt (-1.949603e-14 5.9247203e-15 -1.0932904e-14) triclinic box = (-3.1107966e-06 -3.1107966e-06 -3.1107966e-06) to (6.5552788 6.5552788 6.5552788) with tilt (-1.949603e-14 5.9247203e-15 -1.0935632e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18174822 estimated absolute RMS force accuracy = 1.5983351e-05 estimated relative force accuracy = 1.1099823e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019438513 -11.232848 517348.84 517348.79 517348.76 -0.024047342 -0.012280724 0.027432956 -11.232848 517348.84 517348.79 517348.76 -0.024047342 -0.012280724 0.027432956 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1115725e-06 -3.1107966e-06 -3.1107966e-06) to (6.5569139 6.5552788 6.5552788) with tilt (-1.949603e-14 5.9247203e-15 -1.0935632e-14) triclinic box = (-3.1115725e-06 -3.1115725e-06 -3.1107966e-06) to (6.5569139 6.5569139 6.5552788) with tilt (-1.949603e-14 5.9247203e-15 -1.0935632e-14) triclinic box = (-3.1115725e-06 -3.1115725e-06 -3.1115725e-06) to (6.5569139 6.5569139 6.5569139) with tilt (-1.949603e-14 5.9247203e-15 -1.0935632e-14) triclinic box = (-3.1115725e-06 -3.1115725e-06 -3.1115725e-06) to (6.5569139 6.5569139 6.5569139) with tilt (-1.9500893e-14 5.9247203e-15 -1.0935632e-14) triclinic box = (-3.1115725e-06 -3.1115725e-06 -3.1115725e-06) to (6.5569139 6.5569139 6.5569139) with tilt (-1.9500893e-14 5.9261982e-15 -1.0935632e-14) triclinic box = (-3.1115725e-06 -3.1115725e-06 -3.1115725e-06) to (6.5569139 6.5569139 6.5569139) with tilt (-1.9500893e-14 5.9261982e-15 -1.093836e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18174564 estimated absolute RMS force accuracy = 1.5982225e-05 estimated relative force accuracy = 1.1099041e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019508027 -11.230446 516298.89 516298.91 516298.91 -0.0082493892 0.0033520117 0.010988356 -11.230446 516298.89 516298.91 516298.91 -0.0082493892 0.0033520117 0.010988356 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1123485e-06 -3.1115725e-06 -3.1115725e-06) to (6.558549 6.5569139 6.5569139) with tilt (-1.9500893e-14 5.9261982e-15 -1.093836e-14) triclinic box = (-3.1123485e-06 -3.1123485e-06 -3.1115725e-06) to (6.558549 6.558549 6.5569139) with tilt (-1.9500893e-14 5.9261982e-15 -1.093836e-14) triclinic box = (-3.1123485e-06 -3.1123485e-06 -3.1123485e-06) to (6.558549 6.558549 6.558549) with tilt (-1.9500893e-14 5.9261982e-15 -1.093836e-14) triclinic box = (-3.1123485e-06 -3.1123485e-06 -3.1123485e-06) to (6.558549 6.558549 6.558549) with tilt (-1.9505756e-14 5.9261982e-15 -1.093836e-14) triclinic box = (-3.1123485e-06 -3.1123485e-06 -3.1123485e-06) to (6.558549 6.558549 6.558549) with tilt (-1.9505756e-14 5.927676e-15 -1.093836e-14) triclinic box = (-3.1123485e-06 -3.1123485e-06 -3.1123485e-06) to (6.558549 6.558549 6.558549) with tilt (-1.9505756e-14 5.927676e-15 -1.0941088e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18174307 estimated absolute RMS force accuracy = 1.59811e-05 estimated relative force accuracy = 1.109826e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019586673 -11.228013 515252.16 515252.13 515252.14 0.00013053588 -0.0062682725 -0.0023409952 -11.228013 515252.16 515252.13 515252.14 0.00013053588 -0.0062682725 -0.0023409952 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1131244e-06 -3.1123485e-06 -3.1123485e-06) to (6.5601842 6.558549 6.558549) with tilt (-1.9505756e-14 5.927676e-15 -1.0941088e-14) triclinic box = (-3.1131244e-06 -3.1131244e-06 -3.1123485e-06) to (6.5601842 6.5601842 6.558549) with tilt (-1.9505756e-14 5.927676e-15 -1.0941088e-14) triclinic box = (-3.1131244e-06 -3.1131244e-06 -3.1131244e-06) to (6.5601842 6.5601842 6.5601842) with tilt (-1.9505756e-14 5.927676e-15 -1.0941088e-14) triclinic box = (-3.1131244e-06 -3.1131244e-06 -3.1131244e-06) to (6.5601842 6.5601842 6.5601842) with tilt (-1.9510619e-14 5.927676e-15 -1.0941088e-14) triclinic box = (-3.1131244e-06 -3.1131244e-06 -3.1131244e-06) to (6.5601842 6.5601842 6.5601842) with tilt (-1.9510619e-14 5.9291539e-15 -1.0941088e-14) triclinic box = (-3.1131244e-06 -3.1131244e-06 -3.1131244e-06) to (6.5601842 6.5601842 6.5601842) with tilt (-1.9510619e-14 5.9291539e-15 -1.0943815e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817405 estimated absolute RMS force accuracy = 1.5979976e-05 estimated relative force accuracy = 1.1097479e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019654356 -11.225596 514207.93 514207.94 514207.9 0.0087154031 -0.0014425525 -0.014664387 -11.225596 514207.93 514207.94 514207.9 0.0087154031 -0.0014425525 -0.014664387 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1139004e-06 -3.1131244e-06 -3.1131244e-06) to (6.5618193 6.5601842 6.5601842) with tilt (-1.9510619e-14 5.9291539e-15 -1.0943815e-14) triclinic box = (-3.1139004e-06 -3.1139004e-06 -3.1131244e-06) to (6.5618193 6.5618193 6.5601842) with tilt (-1.9510619e-14 5.9291539e-15 -1.0943815e-14) triclinic box = (-3.1139004e-06 -3.1139004e-06 -3.1139004e-06) to (6.5618193 6.5618193 6.5618193) with tilt (-1.9510619e-14 5.9291539e-15 -1.0943815e-14) triclinic box = (-3.1139004e-06 -3.1139004e-06 -3.1139004e-06) to (6.5618193 6.5618193 6.5618193) with tilt (-1.9515482e-14 5.9291539e-15 -1.0943815e-14) triclinic box = (-3.1139004e-06 -3.1139004e-06 -3.1139004e-06) to (6.5618193 6.5618193 6.5618193) with tilt (-1.9515482e-14 5.9306318e-15 -1.0943815e-14) triclinic box = (-3.1139004e-06 -3.1139004e-06 -3.1139004e-06) to (6.5618193 6.5618193 6.5618193) with tilt (-1.9515482e-14 5.9306318e-15 -1.0946543e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18173793 estimated absolute RMS force accuracy = 1.5978853e-05 estimated relative force accuracy = 1.10967e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019724558 -11.223191 513164.73 513164.71 513164.72 -0.0025216872 0.014433356 0.0031624671 -11.223191 513164.73 513164.71 513164.72 -0.0025216872 0.014433356 0.0031624671 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1146763e-06 -3.1139004e-06 -3.1139004e-06) to (6.5634545 6.5618193 6.5618193) with tilt (-1.9515482e-14 5.9306318e-15 -1.0946543e-14) triclinic box = (-3.1146763e-06 -3.1146763e-06 -3.1139004e-06) to (6.5634545 6.5634545 6.5618193) with tilt (-1.9515482e-14 5.9306318e-15 -1.0946543e-14) triclinic box = (-3.1146763e-06 -3.1146763e-06 -3.1146763e-06) to (6.5634545 6.5634545 6.5634545) with tilt (-1.9515482e-14 5.9306318e-15 -1.0946543e-14) triclinic box = (-3.1146763e-06 -3.1146763e-06 -3.1146763e-06) to (6.5634545 6.5634545 6.5634545) with tilt (-1.9520345e-14 5.9306318e-15 -1.0946543e-14) triclinic box = (-3.1146763e-06 -3.1146763e-06 -3.1146763e-06) to (6.5634545 6.5634545 6.5634545) with tilt (-1.9520345e-14 5.9321096e-15 -1.0946543e-14) triclinic box = (-3.1146763e-06 -3.1146763e-06 -3.1146763e-06) to (6.5634545 6.5634545 6.5634545) with tilt (-1.9520345e-14 5.9321096e-15 -1.0949271e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18173536 estimated absolute RMS force accuracy = 1.5977732e-05 estimated relative force accuracy = 1.1095921e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019799785 -11.220773 512124.47 512124.45 512124.47 -0.020474608 -0.00043770992 -0.004749041 -11.220773 512124.47 512124.45 512124.47 -0.020474608 -0.00043770992 -0.004749041 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1154523e-06 -3.1146763e-06 -3.1146763e-06) to (6.5650896 6.5634545 6.5634545) with tilt (-1.9520345e-14 5.9321096e-15 -1.0949271e-14) triclinic box = (-3.1154523e-06 -3.1154523e-06 -3.1146763e-06) to (6.5650896 6.5650896 6.5634545) with tilt (-1.9520345e-14 5.9321096e-15 -1.0949271e-14) triclinic box = (-3.1154523e-06 -3.1154523e-06 -3.1154523e-06) to (6.5650896 6.5650896 6.5650896) with tilt (-1.9520345e-14 5.9321096e-15 -1.0949271e-14) triclinic box = (-3.1154523e-06 -3.1154523e-06 -3.1154523e-06) to (6.5650896 6.5650896 6.5650896) with tilt (-1.9525208e-14 5.9321096e-15 -1.0949271e-14) triclinic box = (-3.1154523e-06 -3.1154523e-06 -3.1154523e-06) to (6.5650896 6.5650896 6.5650896) with tilt (-1.9525208e-14 5.9335875e-15 -1.0949271e-14) triclinic box = (-3.1154523e-06 -3.1154523e-06 -3.1154523e-06) to (6.5650896 6.5650896 6.5650896) with tilt (-1.9525208e-14 5.9335875e-15 -1.0951999e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18173279 estimated absolute RMS force accuracy = 1.5976611e-05 estimated relative force accuracy = 1.1095142e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019863571 -11.218346 511087.58 511087.55 511087.6 0.011039758 0.0012509461 0.0041440819 -11.218346 511087.58 511087.55 511087.6 0.011039758 0.0012509461 0.0041440819 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1162282e-06 -3.1154523e-06 -3.1154523e-06) to (6.5667248 6.5650896 6.5650896) with tilt (-1.9525208e-14 5.9335875e-15 -1.0951999e-14) triclinic box = (-3.1162282e-06 -3.1162282e-06 -3.1154523e-06) to (6.5667248 6.5667248 6.5650896) with tilt (-1.9525208e-14 5.9335875e-15 -1.0951999e-14) triclinic box = (-3.1162282e-06 -3.1162282e-06 -3.1162282e-06) to (6.5667248 6.5667248 6.5667248) with tilt (-1.9525208e-14 5.9335875e-15 -1.0951999e-14) triclinic box = (-3.1162282e-06 -3.1162282e-06 -3.1162282e-06) to (6.5667248 6.5667248 6.5667248) with tilt (-1.9530071e-14 5.9335875e-15 -1.0951999e-14) triclinic box = (-3.1162282e-06 -3.1162282e-06 -3.1162282e-06) to (6.5667248 6.5667248 6.5667248) with tilt (-1.9530071e-14 5.9350653e-15 -1.0951999e-14) triclinic box = (-3.1162282e-06 -3.1162282e-06 -3.1162282e-06) to (6.5667248 6.5667248 6.5667248) with tilt (-1.9530071e-14 5.9350653e-15 -1.0954727e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18173022 estimated absolute RMS force accuracy = 1.5975491e-05 estimated relative force accuracy = 1.1094365e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0019937975 -11.215941 510051.13 510051.1 510051.1 -0.0039504015 0.025615907 -0.014286739 -11.215941 510051.13 510051.1 510051.1 -0.0039504015 0.025615907 -0.014286739 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1170042e-06 -3.1162282e-06 -3.1162282e-06) to (6.5683599 6.5667248 6.5667248) with tilt (-1.9530071e-14 5.9350653e-15 -1.0954727e-14) triclinic box = (-3.1170042e-06 -3.1170042e-06 -3.1162282e-06) to (6.5683599 6.5683599 6.5667248) with tilt (-1.9530071e-14 5.9350653e-15 -1.0954727e-14) triclinic box = (-3.1170042e-06 -3.1170042e-06 -3.1170042e-06) to (6.5683599 6.5683599 6.5683599) with tilt (-1.9530071e-14 5.9350653e-15 -1.0954727e-14) triclinic box = (-3.1170042e-06 -3.1170042e-06 -3.1170042e-06) to (6.5683599 6.5683599 6.5683599) with tilt (-1.9534934e-14 5.9350653e-15 -1.0954727e-14) triclinic box = (-3.1170042e-06 -3.1170042e-06 -3.1170042e-06) to (6.5683599 6.5683599 6.5683599) with tilt (-1.9534934e-14 5.9365432e-15 -1.0954727e-14) triclinic box = (-3.1170042e-06 -3.1170042e-06 -3.1170042e-06) to (6.5683599 6.5683599 6.5683599) with tilt (-1.9534934e-14 5.9365432e-15 -1.0957454e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18172765 estimated absolute RMS force accuracy = 1.5974373e-05 estimated relative force accuracy = 1.1093588e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0020011496 -11.213532 509015.06 509015.1 509015.09 -0.010017876 0.022138191 0.0021206223 -11.213532 509015.06 509015.1 509015.09 -0.010017876 0.022138191 0.0021206223 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1177801e-06 -3.1170042e-06 -3.1170042e-06) to (6.569995 6.5683599 6.5683599) with tilt (-1.9534934e-14 5.9365432e-15 -1.0957454e-14) triclinic box = (-3.1177801e-06 -3.1177801e-06 -3.1170042e-06) to (6.569995 6.569995 6.5683599) with tilt (-1.9534934e-14 5.9365432e-15 -1.0957454e-14) triclinic box = (-3.1177801e-06 -3.1177801e-06 -3.1177801e-06) to (6.569995 6.569995 6.569995) with tilt (-1.9534934e-14 5.9365432e-15 -1.0957454e-14) triclinic box = (-3.1177801e-06 -3.1177801e-06 -3.1177801e-06) to (6.569995 6.569995 6.569995) with tilt (-1.9539797e-14 5.9365432e-15 -1.0957454e-14) triclinic box = (-3.1177801e-06 -3.1177801e-06 -3.1177801e-06) to (6.569995 6.569995 6.569995) with tilt (-1.9539797e-14 5.938021e-15 -1.0957454e-14) triclinic box = (-3.1177801e-06 -3.1177801e-06 -3.1177801e-06) to (6.569995 6.569995 6.569995) with tilt (-1.9539797e-14 5.938021e-15 -1.0960182e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18172508 estimated absolute RMS force accuracy = 1.5973255e-05 estimated relative force accuracy = 1.1092812e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0020084914 -11.211115 507983.84 507983.83 507983.83 0.00841427 0.035934691 -0.0040219738 -11.211115 507983.84 507983.83 507983.83 0.00841427 0.035934691 -0.0040219738 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1185561e-06 -3.1177801e-06 -3.1177801e-06) to (6.5716302 6.569995 6.569995) with tilt (-1.9539797e-14 5.938021e-15 -1.0960182e-14) triclinic box = (-3.1185561e-06 -3.1185561e-06 -3.1177801e-06) to (6.5716302 6.5716302 6.569995) with tilt (-1.9539797e-14 5.938021e-15 -1.0960182e-14) triclinic box = (-3.1185561e-06 -3.1185561e-06 -3.1185561e-06) to (6.5716302 6.5716302 6.5716302) with tilt (-1.9539797e-14 5.938021e-15 -1.0960182e-14) triclinic box = (-3.1185561e-06 -3.1185561e-06 -3.1185561e-06) to (6.5716302 6.5716302 6.5716302) with tilt (-1.954466e-14 5.938021e-15 -1.0960182e-14) triclinic box = (-3.1185561e-06 -3.1185561e-06 -3.1185561e-06) to (6.5716302 6.5716302 6.5716302) with tilt (-1.954466e-14 5.9394989e-15 -1.0960182e-14) triclinic box = (-3.1185561e-06 -3.1185561e-06 -3.1185561e-06) to (6.5716302 6.5716302 6.5716302) with tilt (-1.954466e-14 5.9394989e-15 -1.096291e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18172251 estimated absolute RMS force accuracy = 1.5972139e-05 estimated relative force accuracy = 1.1092036e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.0020154112 -11.208706 506954.21 506954.2 506954.17 0.0093491154 0.0001944432 -0.0050130824 -11.208706 506954.21 506954.2 506954.17 0.0093491154 0.0001944432 -0.0050130824 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.119332e-06 -3.1185561e-06 -3.1185561e-06) to (6.5732653 6.5716302 6.5716302) with tilt (-1.954466e-14 5.9394989e-15 -1.096291e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.1185561e-06) to (6.5732653 6.5732653 6.5716302) with tilt (-1.954466e-14 5.9394989e-15 -1.096291e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.954466e-14 5.9394989e-15 -1.096291e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9394989e-15 -1.096291e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9409767e-15 -1.096291e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9409767e-15 -1.0965638e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171995 estimated absolute RMS force accuracy = 1.5971023e-05 estimated relative force accuracy = 1.1091262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1266 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0.002022815 -11.206285 505927.76 505927.72 505927.74 0.015716979 0.0036961491 -0.0060060777 -11.206285 505927.76 505927.72 505927.74 0.015716979 0.0036961491 -0.0060060777 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 505927.74013939959696 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9409767e-15 -1.0965638e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9409767e-15 -1.0965638e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9409767e-15 -1.0965638e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9409767e-15 -1.0965638e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9409767e-15 -1.0965638e-14) triclinic box = (-3.119332e-06 -3.119332e-06 -3.119332e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.9549523e-14 5.9409767e-15 -1.0965638e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171995 estimated absolute RMS force accuracy = 1.5971023e-05 estimated relative force accuracy = 1.1091262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1266 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1266 0 -11.206285 505927.76 505927.72 505927.74 0.015716979 0.0036961491 -0.0060060774 -11.206285 505927.76 505927.72 505927.74 0.015716979 0.0036961491 -0.0060060774 1268 0 -11.206285 505927.72 505927.74 505927.73 0.009026647 0.0069741169 -0.0045193505 -11.206285 505927.72 505927.74 505927.73 0.009026647 0.0069741169 -0.0045193505 Loop time of 0.0386168 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.2062850978306 -11.206285149984 -11.206285149984 Force two-norm initial, final = 155.33983 155.33983 Force max component initial, final = 89.685496 89.685494 Final line search alpha, max atom move = 8.5068322e-12 7.6293945e-10 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032949 | 0.032949 | 0.032949 | 0.0 | 85.32 Bond | 1.03e-05 | 1.03e-05 | 1.03e-05 | 0.0 | 0.03 Kspace | 0.00016331 | 0.00016331 | 0.00016331 | 0.0 | 0.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.107e-06 | 6.107e-06 | 6.107e-06 | 0.0 | 0.02 Other | | 0.003174 | | | 8.22 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171995 estimated absolute RMS force accuracy = 1.5971023e-05 estimated relative force accuracy = 1.1091262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1268 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1268 0.0020229093 -11.206285 505927.67 505927.7 505927.68 0.0086945817 0.0065123035 -0.0049724818 -11.206285 505927.67 505927.7 505927.68 0.0086945817 0.0065123035 -0.0049724818 1295 0.0019759438 -11.206286 505928.01 505927.96 505928 -0.0045417508 0.0088367313 0.0027790026 -11.206286 505928.01 505927.96 505928 -0.0045417508 0.0088367313 0.0027790026 Loop time of 0.028833 on 1 procs for 27 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.2062851499889 -11.2062858288843 -11.2062858900979 Force two-norm initial, final = 0.010914868 0.0099585686 Force max component initial, final = 0.0020229093 0.0019759438 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026616 | 0.026616 | 0.026616 | 0.0 | 92.31 Bond | 6.768e-06 | 6.768e-06 | 6.768e-06 | 0.0 | 0.02 Kspace | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018996 | 0.0018996 | 0.0018996 | 0.0 | 6.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001741 | | | 0.60 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 60 =========================== Changing box ... triclinic box = (-3.1137153e-06 -3.1293621e-06 -3.129362e-06) to (6.540399 6.5732653 6.5732653) with tilt (-1.8939516e-14 6.0692216e-15 -1.1221757e-14) triclinic box = (-3.1137153e-06 -3.1137152e-06 -3.129362e-06) to (6.540399 6.540399 6.5732653) with tilt (-1.8939516e-14 6.0692216e-15 -1.1221757e-14) triclinic box = (-3.1137153e-06 -3.1137152e-06 -3.1137152e-06) to (6.540399 6.540399 6.540399) with tilt (-1.8939516e-14 6.0692216e-15 -1.1221757e-14) triclinic box = (-3.1137153e-06 -3.1137152e-06 -3.1137152e-06) to (6.540399 6.540399 6.540399) with tilt (-1.8844818e-14 6.0692216e-15 -1.1221757e-14) triclinic box = (-3.1137153e-06 -3.1137152e-06 -3.1137152e-06) to (6.540399 6.540399 6.540399) with tilt (-1.8844818e-14 6.0388755e-15 -1.1221757e-14) triclinic box = (-3.1137153e-06 -3.1137152e-06 -3.1137152e-06) to (6.540399 6.540399 6.540399) with tilt (-1.8844818e-14 6.0388755e-15 -1.1165648e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18177166 estimated absolute RMS force accuracy = 1.5993644e-05 estimated relative force accuracy = 1.1106971e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018349176 -11.254869 526997.7 526997.67 526997.67 -0.022367461 0.010680209 -0.018836895 -11.254869 526997.7 526997.67 526997.67 -0.022367461 0.010680209 -0.018836895 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1144976e-06 -3.1137152e-06 -3.1137152e-06) to (6.5420423 6.540399 6.540399) with tilt (-1.8844818e-14 6.0388755e-15 -1.1165648e-14) triclinic box = (-3.1144976e-06 -3.1144976e-06 -3.1137152e-06) to (6.5420423 6.5420423 6.540399) with tilt (-1.8844818e-14 6.0388755e-15 -1.1165648e-14) triclinic box = (-3.1144976e-06 -3.1144976e-06 -3.1144976e-06) to (6.5420423 6.5420423 6.5420423) with tilt (-1.8844818e-14 6.0388755e-15 -1.1165648e-14) triclinic box = (-3.1144976e-06 -3.1144976e-06 -3.1144976e-06) to (6.5420423 6.5420423 6.5420423) with tilt (-1.8849553e-14 6.0388755e-15 -1.1165648e-14) triclinic box = (-3.1144976e-06 -3.1144976e-06 -3.1144976e-06) to (6.5420423 6.5420423 6.5420423) with tilt (-1.8849553e-14 6.0403928e-15 -1.1165648e-14) triclinic box = (-3.1144976e-06 -3.1144976e-06 -3.1144976e-06) to (6.5420423 6.5420423 6.5420423) with tilt (-1.8849553e-14 6.0403928e-15 -1.1168453e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18176907 estimated absolute RMS force accuracy = 1.5992503e-05 estimated relative force accuracy = 1.1106179e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018413197 -11.252431 525925.25 525925.22 525925.2 -0.012958947 0.0090559991 0.016622724 -11.252431 525925.25 525925.22 525925.2 -0.012958947 0.0090559991 0.016622724 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1152799e-06 -3.1144976e-06 -3.1144976e-06) to (6.5436856 6.5420423 6.5420423) with tilt (-1.8849553e-14 6.0403928e-15 -1.1168453e-14) triclinic box = (-3.1152799e-06 -3.1152799e-06 -3.1144976e-06) to (6.5436856 6.5436856 6.5420423) with tilt (-1.8849553e-14 6.0403928e-15 -1.1168453e-14) triclinic box = (-3.1152799e-06 -3.1152799e-06 -3.1152799e-06) to (6.5436856 6.5436856 6.5436856) with tilt (-1.8849553e-14 6.0403928e-15 -1.1168453e-14) triclinic box = (-3.1152799e-06 -3.1152799e-06 -3.1152799e-06) to (6.5436856 6.5436856 6.5436856) with tilt (-1.8854288e-14 6.0403928e-15 -1.1168453e-14) triclinic box = (-3.1152799e-06 -3.1152799e-06 -3.1152799e-06) to (6.5436856 6.5436856 6.5436856) with tilt (-1.8854288e-14 6.0419101e-15 -1.1168453e-14) triclinic box = (-3.1152799e-06 -3.1152799e-06 -3.1152799e-06) to (6.5436856 6.5436856 6.5436856) with tilt (-1.8854288e-14 6.0419101e-15 -1.1171259e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18176648 estimated absolute RMS force accuracy = 1.5991363e-05 estimated relative force accuracy = 1.1105387e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018499376 -11.250012 524850.87 524850.82 524850.82 -0.010019853 0.018237292 -0.0033111135 -11.250012 524850.87 524850.82 524850.82 -0.010019853 0.018237292 -0.0033111135 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 1607 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1160623e-06 -3.1152799e-06 -3.1152799e-06) to (6.5453289 6.5436856 6.5436856) with tilt (-1.8854288e-14 6.0419101e-15 -1.1171259e-14) triclinic box = (-3.1160623e-06 -3.1160623e-06 -3.1152799e-06) to (6.5453289 6.5453289 6.5436856) with tilt (-1.8854288e-14 6.0419101e-15 -1.1171259e-14) triclinic box = (-3.1160623e-06 -3.1160623e-06 -3.1160623e-06) to (6.5453289 6.5453289 6.5453289) with tilt (-1.8854288e-14 6.0419101e-15 -1.1171259e-14) triclinic box = (-3.1160623e-06 -3.1160623e-06 -3.1160623e-06) to (6.5453289 6.5453289 6.5453289) with tilt (-1.8859023e-14 6.0419101e-15 -1.1171259e-14) triclinic box = (-3.1160623e-06 -3.1160623e-06 -3.1160623e-06) to (6.5453289 6.5453289 6.5453289) with tilt (-1.8859023e-14 6.0434274e-15 -1.1171259e-14) triclinic box = (-3.1160623e-06 -3.1160623e-06 -3.1160623e-06) to (6.5453289 6.5453289 6.5453289) with tilt (-1.8859023e-14 6.0434274e-15 -1.1174064e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18176389 estimated absolute RMS force accuracy = 1.5990224e-05 estimated relative force accuracy = 1.1104596e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018572106 -11.247573 523781.43 523781.47 523781.45 0.0012075006 0.0051958156 -0.0046825733 -11.247573 523781.43 523781.47 523781.45 0.0012075006 0.0051958156 -0.0046825733 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32044 ave 32044 max 32044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32044 Ave neighs/atom = 1602.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1168446e-06 -3.1160623e-06 -3.1160623e-06) to (6.5469723 6.5453289 6.5453289) with tilt (-1.8859023e-14 6.0434274e-15 -1.1174064e-14) triclinic box = (-3.1168446e-06 -3.1168446e-06 -3.1160623e-06) to (6.5469723 6.5469723 6.5453289) with tilt (-1.8859023e-14 6.0434274e-15 -1.1174064e-14) triclinic box = (-3.1168446e-06 -3.1168446e-06 -3.1168446e-06) to (6.5469723 6.5469723 6.5469723) with tilt (-1.8859023e-14 6.0434274e-15 -1.1174064e-14) triclinic box = (-3.1168446e-06 -3.1168446e-06 -3.1168446e-06) to (6.5469723 6.5469723 6.5469723) with tilt (-1.8863758e-14 6.0434274e-15 -1.1174064e-14) triclinic box = (-3.1168446e-06 -3.1168446e-06 -3.1168446e-06) to (6.5469723 6.5469723 6.5469723) with tilt (-1.8863758e-14 6.0449447e-15 -1.1174064e-14) triclinic box = (-3.1168446e-06 -3.1168446e-06 -3.1168446e-06) to (6.5469723 6.5469723 6.5469723) with tilt (-1.8863758e-14 6.0449447e-15 -1.117687e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817613 estimated absolute RMS force accuracy = 1.5989086e-05 estimated relative force accuracy = 1.1103806e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018635932 -11.245136 522714 522714.01 522713.98 0.009823345 0.017048881 -0.007149366 -11.245136 522714 522714.01 522713.98 0.009823345 0.017048881 -0.007149366 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32044 ave 32044 max 32044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32044 Ave neighs/atom = 1602.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.117627e-06 -3.1168446e-06 -3.1168446e-06) to (6.5486156 6.5469723 6.5469723) with tilt (-1.8863758e-14 6.0449447e-15 -1.117687e-14) triclinic box = (-3.117627e-06 -3.1176269e-06 -3.1168446e-06) to (6.5486156 6.5486156 6.5469723) with tilt (-1.8863758e-14 6.0449447e-15 -1.117687e-14) triclinic box = (-3.117627e-06 -3.1176269e-06 -3.1176269e-06) to (6.5486156 6.5486156 6.5486156) with tilt (-1.8863758e-14 6.0449447e-15 -1.117687e-14) triclinic box = (-3.117627e-06 -3.1176269e-06 -3.1176269e-06) to (6.5486156 6.5486156 6.5486156) with tilt (-1.8868492e-14 6.0449447e-15 -1.117687e-14) triclinic box = (-3.117627e-06 -3.1176269e-06 -3.1176269e-06) to (6.5486156 6.5486156 6.5486156) with tilt (-1.8868492e-14 6.046462e-15 -1.117687e-14) triclinic box = (-3.117627e-06 -3.1176269e-06 -3.1176269e-06) to (6.5486156 6.5486156 6.5486156) with tilt (-1.8868492e-14 6.046462e-15 -1.1179675e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18175871 estimated absolute RMS force accuracy = 1.5987949e-05 estimated relative force accuracy = 1.1103016e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018713478 -11.24271 521647.93 521647.94 521647.95 -0.00092657271 -0.0061261668 -0.013148285 -11.24271 521647.93 521647.94 521647.95 -0.00092657271 -0.0061261668 -0.013148285 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32044 ave 32044 max 32044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32044 Ave neighs/atom = 1602.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1184093e-06 -3.1176269e-06 -3.1176269e-06) to (6.5502589 6.5486156 6.5486156) with tilt (-1.8868492e-14 6.046462e-15 -1.1179675e-14) triclinic box = (-3.1184093e-06 -3.1184093e-06 -3.1176269e-06) to (6.5502589 6.5502589 6.5486156) with tilt (-1.8868492e-14 6.046462e-15 -1.1179675e-14) triclinic box = (-3.1184093e-06 -3.1184093e-06 -3.1184093e-06) to (6.5502589 6.5502589 6.5502589) with tilt (-1.8868492e-14 6.046462e-15 -1.1179675e-14) triclinic box = (-3.1184093e-06 -3.1184093e-06 -3.1184093e-06) to (6.5502589 6.5502589 6.5502589) with tilt (-1.8873227e-14 6.046462e-15 -1.1179675e-14) triclinic box = (-3.1184093e-06 -3.1184093e-06 -3.1184093e-06) to (6.5502589 6.5502589 6.5502589) with tilt (-1.8873227e-14 6.0479793e-15 -1.1179675e-14) triclinic box = (-3.1184093e-06 -3.1184093e-06 -3.1184093e-06) to (6.5502589 6.5502589 6.5502589) with tilt (-1.8873227e-14 6.0479793e-15 -1.118248e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18175612 estimated absolute RMS force accuracy = 1.5986814e-05 estimated relative force accuracy = 1.1102228e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018760941 -11.240279 520582.94 520582.95 520582.94 0.0014575498 0.011202143 0.014979106 -11.240279 520582.94 520582.95 520582.94 0.0014575498 0.011202143 0.014979106 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32044 ave 32044 max 32044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32044 Ave neighs/atom = 1602.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1191916e-06 -3.1184093e-06 -3.1184093e-06) to (6.5519022 6.5502589 6.5502589) with tilt (-1.8873227e-14 6.0479793e-15 -1.118248e-14) triclinic box = (-3.1191916e-06 -3.1191916e-06 -3.1184093e-06) to (6.5519022 6.5519022 6.5502589) with tilt (-1.8873227e-14 6.0479793e-15 -1.118248e-14) triclinic box = (-3.1191916e-06 -3.1191916e-06 -3.1191916e-06) to (6.5519022 6.5519022 6.5519022) with tilt (-1.8873227e-14 6.0479793e-15 -1.118248e-14) triclinic box = (-3.1191916e-06 -3.1191916e-06 -3.1191916e-06) to (6.5519022 6.5519022 6.5519022) with tilt (-1.8877962e-14 6.0479793e-15 -1.118248e-14) triclinic box = (-3.1191916e-06 -3.1191916e-06 -3.1191916e-06) to (6.5519022 6.5519022 6.5519022) with tilt (-1.8877962e-14 6.0494966e-15 -1.118248e-14) triclinic box = (-3.1191916e-06 -3.1191916e-06 -3.1191916e-06) to (6.5519022 6.5519022 6.5519022) with tilt (-1.8877962e-14 6.0494966e-15 -1.1185286e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18175353 estimated absolute RMS force accuracy = 1.5985679e-05 estimated relative force accuracy = 1.110144e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018832 -11.237847 519521.92 519521.88 519521.92 0.010202784 -0.014722835 -0.0056620952 -11.237847 519521.92 519521.88 519521.92 0.010202784 -0.014722835 -0.0056620952 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.119974e-06 -3.1191916e-06 -3.1191916e-06) to (6.5535455 6.5519022 6.5519022) with tilt (-1.8877962e-14 6.0494966e-15 -1.1185286e-14) triclinic box = (-3.119974e-06 -3.119974e-06 -3.1191916e-06) to (6.5535455 6.5535455 6.5519022) with tilt (-1.8877962e-14 6.0494966e-15 -1.1185286e-14) triclinic box = (-3.119974e-06 -3.119974e-06 -3.119974e-06) to (6.5535455 6.5535455 6.5535455) with tilt (-1.8877962e-14 6.0494966e-15 -1.1185286e-14) triclinic box = (-3.119974e-06 -3.119974e-06 -3.119974e-06) to (6.5535455 6.5535455 6.5535455) with tilt (-1.8882697e-14 6.0494966e-15 -1.1185286e-14) triclinic box = (-3.119974e-06 -3.119974e-06 -3.119974e-06) to (6.5535455 6.5535455 6.5535455) with tilt (-1.8882697e-14 6.0510139e-15 -1.1185286e-14) triclinic box = (-3.119974e-06 -3.119974e-06 -3.119974e-06) to (6.5535455 6.5535455 6.5535455) with tilt (-1.8882697e-14 6.0510139e-15 -1.1188091e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18175094 estimated absolute RMS force accuracy = 1.5984545e-05 estimated relative force accuracy = 1.1100652e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.001890711 -11.235415 518463.11 518463.09 518463.07 -0.00069948067 9.8273778e-05 0.0060882142 -11.235415 518463.11 518463.09 518463.07 -0.00069948067 9.8273778e-05 0.0060882142 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1207563e-06 -3.119974e-06 -3.119974e-06) to (6.5551888 6.5535455 6.5535455) with tilt (-1.8882697e-14 6.0510139e-15 -1.1188091e-14) triclinic box = (-3.1207563e-06 -3.1207563e-06 -3.119974e-06) to (6.5551888 6.5551888 6.5535455) with tilt (-1.8882697e-14 6.0510139e-15 -1.1188091e-14) triclinic box = (-3.1207563e-06 -3.1207563e-06 -3.1207563e-06) to (6.5551888 6.5551888 6.5551888) with tilt (-1.8882697e-14 6.0510139e-15 -1.1188091e-14) triclinic box = (-3.1207563e-06 -3.1207563e-06 -3.1207563e-06) to (6.5551888 6.5551888 6.5551888) with tilt (-1.8887432e-14 6.0510139e-15 -1.1188091e-14) triclinic box = (-3.1207563e-06 -3.1207563e-06 -3.1207563e-06) to (6.5551888 6.5551888 6.5551888) with tilt (-1.8887432e-14 6.0525312e-15 -1.1188091e-14) triclinic box = (-3.1207563e-06 -3.1207563e-06 -3.1207563e-06) to (6.5551888 6.5551888 6.5551888) with tilt (-1.8887432e-14 6.0525312e-15 -1.1190897e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18174836 estimated absolute RMS force accuracy = 1.5983413e-05 estimated relative force accuracy = 1.1099866e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0018971158 -11.232981 517406.87 517406.82 517406.83 -0.002466885 0.0011124922 -0.014570021 -11.232981 517406.87 517406.82 517406.83 -0.002466885 0.0011124922 -0.014570021 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1215387e-06 -3.1207563e-06 -3.1207563e-06) to (6.5568322 6.5551888 6.5551888) with tilt (-1.8887432e-14 6.0525312e-15 -1.1190897e-14) triclinic box = (-3.1215387e-06 -3.1215387e-06 -3.1207563e-06) to (6.5568322 6.5568322 6.5551888) with tilt (-1.8887432e-14 6.0525312e-15 -1.1190897e-14) triclinic box = (-3.1215387e-06 -3.1215387e-06 -3.1215386e-06) to (6.5568322 6.5568322 6.5568322) with tilt (-1.8887432e-14 6.0525312e-15 -1.1190897e-14) triclinic box = (-3.1215387e-06 -3.1215387e-06 -3.1215386e-06) to (6.5568322 6.5568322 6.5568322) with tilt (-1.8892167e-14 6.0525312e-15 -1.1190897e-14) triclinic box = (-3.1215387e-06 -3.1215387e-06 -3.1215386e-06) to (6.5568322 6.5568322 6.5568322) with tilt (-1.8892167e-14 6.0540485e-15 -1.1190897e-14) triclinic box = (-3.1215387e-06 -3.1215387e-06 -3.1215386e-06) to (6.5568322 6.5568322 6.5568322) with tilt (-1.8892167e-14 6.0540485e-15 -1.1193702e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18174577 estimated absolute RMS force accuracy = 1.5982281e-05 estimated relative force accuracy = 1.109908e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019040853 -11.230567 516351.57 516351.55 516351.57 0.01011299 0.010804306 0.0082914904 -11.230567 516351.57 516351.55 516351.57 0.01011299 0.010804306 0.0082914904 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.122321e-06 -3.1215387e-06 -3.1215386e-06) to (6.5584755 6.5568322 6.5568322) with tilt (-1.8892167e-14 6.0540485e-15 -1.1193702e-14) triclinic box = (-3.122321e-06 -3.122321e-06 -3.1215386e-06) to (6.5584755 6.5584755 6.5568322) with tilt (-1.8892167e-14 6.0540485e-15 -1.1193702e-14) triclinic box = (-3.122321e-06 -3.122321e-06 -3.122321e-06) to (6.5584755 6.5584755 6.5584755) with tilt (-1.8892167e-14 6.0540485e-15 -1.1193702e-14) triclinic box = (-3.122321e-06 -3.122321e-06 -3.122321e-06) to (6.5584755 6.5584755 6.5584755) with tilt (-1.8896902e-14 6.0540485e-15 -1.1193702e-14) triclinic box = (-3.122321e-06 -3.122321e-06 -3.122321e-06) to (6.5584755 6.5584755 6.5584755) with tilt (-1.8896902e-14 6.0555658e-15 -1.1193702e-14) triclinic box = (-3.122321e-06 -3.122321e-06 -3.122321e-06) to (6.5584755 6.5584755 6.5584755) with tilt (-1.8896902e-14 6.0555658e-15 -1.1196508e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18174319 estimated absolute RMS force accuracy = 1.598115e-05 estimated relative force accuracy = 1.1098295e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019120885 -11.228123 515299.43 515299.43 515299.44 0.017411695 0.010287345 -0.0033053043 -11.228123 515299.43 515299.43 515299.44 0.017411695 0.010287345 -0.0033053043 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1231033e-06 -3.122321e-06 -3.122321e-06) to (6.5601188 6.5584755 6.5584755) with tilt (-1.8896902e-14 6.0555658e-15 -1.1196508e-14) triclinic box = (-3.1231033e-06 -3.1231033e-06 -3.122321e-06) to (6.5601188 6.5601188 6.5584755) with tilt (-1.8896902e-14 6.0555658e-15 -1.1196508e-14) triclinic box = (-3.1231033e-06 -3.1231033e-06 -3.1231033e-06) to (6.5601188 6.5601188 6.5601188) with tilt (-1.8896902e-14 6.0555658e-15 -1.1196508e-14) triclinic box = (-3.1231033e-06 -3.1231033e-06 -3.1231033e-06) to (6.5601188 6.5601188 6.5601188) with tilt (-1.8901637e-14 6.0555658e-15 -1.1196508e-14) triclinic box = (-3.1231033e-06 -3.1231033e-06 -3.1231033e-06) to (6.5601188 6.5601188 6.5601188) with tilt (-1.8901637e-14 6.0570831e-15 -1.1196508e-14) triclinic box = (-3.1231033e-06 -3.1231033e-06 -3.1231033e-06) to (6.5601188 6.5601188 6.5601188) with tilt (-1.8901637e-14 6.0570831e-15 -1.1199313e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817406 estimated absolute RMS force accuracy = 1.5980021e-05 estimated relative force accuracy = 1.109751e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019183668 -11.225693 514249.93 514249.92 514249.92 0.016834025 0.0050435358 0.014450775 -11.225693 514249.93 514249.92 514249.92 0.016834025 0.0050435358 0.014450775 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1238857e-06 -3.1231033e-06 -3.1231033e-06) to (6.5617621 6.5601188 6.5601188) with tilt (-1.8901637e-14 6.0570831e-15 -1.1199313e-14) triclinic box = (-3.1238857e-06 -3.1238857e-06 -3.1231033e-06) to (6.5617621 6.5617621 6.5601188) with tilt (-1.8901637e-14 6.0570831e-15 -1.1199313e-14) triclinic box = (-3.1238857e-06 -3.1238857e-06 -3.1238857e-06) to (6.5617621 6.5617621 6.5617621) with tilt (-1.8901637e-14 6.0570831e-15 -1.1199313e-14) triclinic box = (-3.1238857e-06 -3.1238857e-06 -3.1238857e-06) to (6.5617621 6.5617621 6.5617621) with tilt (-1.8906371e-14 6.0570831e-15 -1.1199313e-14) triclinic box = (-3.1238857e-06 -3.1238857e-06 -3.1238857e-06) to (6.5617621 6.5617621 6.5617621) with tilt (-1.8906371e-14 6.0586004e-15 -1.1199313e-14) triclinic box = (-3.1238857e-06 -3.1238857e-06 -3.1238857e-06) to (6.5617621 6.5617621 6.5617621) with tilt (-1.8906371e-14 6.0586004e-15 -1.1202119e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18173802 estimated absolute RMS force accuracy = 1.5978893e-05 estimated relative force accuracy = 1.1096727e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.001925453 -11.223274 513201.52 513201.51 513201.51 0.0033551453 -0.0024726028 -0.027300568 -11.223274 513201.52 513201.51 513201.51 0.0033551453 -0.0024726028 -0.027300568 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.124668e-06 -3.1238857e-06 -3.1238857e-06) to (6.5634054 6.5617621 6.5617621) with tilt (-1.8906371e-14 6.0586004e-15 -1.1202119e-14) triclinic box = (-3.124668e-06 -3.124668e-06 -3.1238857e-06) to (6.5634054 6.5634054 6.5617621) with tilt (-1.8906371e-14 6.0586004e-15 -1.1202119e-14) triclinic box = (-3.124668e-06 -3.124668e-06 -3.124668e-06) to (6.5634054 6.5634054 6.5634054) with tilt (-1.8906371e-14 6.0586004e-15 -1.1202119e-14) triclinic box = (-3.124668e-06 -3.124668e-06 -3.124668e-06) to (6.5634054 6.5634054 6.5634054) with tilt (-1.8911106e-14 6.0586004e-15 -1.1202119e-14) triclinic box = (-3.124668e-06 -3.124668e-06 -3.124668e-06) to (6.5634054 6.5634054 6.5634054) with tilt (-1.8911106e-14 6.0601177e-15 -1.1202119e-14) triclinic box = (-3.124668e-06 -3.124668e-06 -3.124668e-06) to (6.5634054 6.5634054 6.5634054) with tilt (-1.8911106e-14 6.0601177e-15 -1.1204924e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18173543 estimated absolute RMS force accuracy = 1.5977765e-05 estimated relative force accuracy = 1.1095944e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019329737 -11.220846 512155.9 512155.9 512155.9 -0.0048264418 0.029409652 0.0041242886 -11.220846 512155.9 512155.9 512155.9 -0.0048264418 0.029409652 0.0041242886 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1254504e-06 -3.124668e-06 -3.124668e-06) to (6.5650487 6.5634054 6.5634054) with tilt (-1.8911106e-14 6.0601177e-15 -1.1204924e-14) triclinic box = (-3.1254504e-06 -3.1254504e-06 -3.124668e-06) to (6.5650487 6.5650487 6.5634054) with tilt (-1.8911106e-14 6.0601177e-15 -1.1204924e-14) triclinic box = (-3.1254504e-06 -3.1254504e-06 -3.1254503e-06) to (6.5650487 6.5650487 6.5650487) with tilt (-1.8911106e-14 6.0601177e-15 -1.1204924e-14) triclinic box = (-3.1254504e-06 -3.1254504e-06 -3.1254503e-06) to (6.5650487 6.5650487 6.5650487) with tilt (-1.8915841e-14 6.0601177e-15 -1.1204924e-14) triclinic box = (-3.1254504e-06 -3.1254504e-06 -3.1254503e-06) to (6.5650487 6.5650487 6.5650487) with tilt (-1.8915841e-14 6.0616351e-15 -1.1204924e-14) triclinic box = (-3.1254504e-06 -3.1254504e-06 -3.1254503e-06) to (6.5650487 6.5650487 6.5650487) with tilt (-1.8915841e-14 6.0616351e-15 -1.1207729e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18173285 estimated absolute RMS force accuracy = 1.5976639e-05 estimated relative force accuracy = 1.1095162e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019398141 -11.218407 511113.68 511113.68 511113.64 -0.0091109525 -0.015159623 -0.0086228485 -11.218407 511113.68 511113.68 511113.64 -0.0091109525 -0.015159623 -0.0086228485 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31852 ave 31852 max 31852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31852 Ave neighs/atom = 1592.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1262327e-06 -3.1254504e-06 -3.1254503e-06) to (6.5666921 6.5650487 6.5650487) with tilt (-1.8915841e-14 6.0616351e-15 -1.1207729e-14) triclinic box = (-3.1262327e-06 -3.1262327e-06 -3.1254503e-06) to (6.5666921 6.5666921 6.5650487) with tilt (-1.8915841e-14 6.0616351e-15 -1.1207729e-14) triclinic box = (-3.1262327e-06 -3.1262327e-06 -3.1262327e-06) to (6.5666921 6.5666921 6.5666921) with tilt (-1.8915841e-14 6.0616351e-15 -1.1207729e-14) triclinic box = (-3.1262327e-06 -3.1262327e-06 -3.1262327e-06) to (6.5666921 6.5666921 6.5666921) with tilt (-1.8920576e-14 6.0616351e-15 -1.1207729e-14) triclinic box = (-3.1262327e-06 -3.1262327e-06 -3.1262327e-06) to (6.5666921 6.5666921 6.5666921) with tilt (-1.8920576e-14 6.0631524e-15 -1.1207729e-14) triclinic box = (-3.1262327e-06 -3.1262327e-06 -3.1262327e-06) to (6.5666921 6.5666921 6.5666921) with tilt (-1.8920576e-14 6.0631524e-15 -1.1210535e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18173027 estimated absolute RMS force accuracy = 1.5975514e-05 estimated relative force accuracy = 1.109438e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.001947358 -11.21599 510072 510071.98 510072 -0.0073222947 0.014540122 -0.014290366 -11.21599 510072 510071.98 510072 -0.0073222947 0.014540122 -0.014290366 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.127015e-06 -3.1262327e-06 -3.1262327e-06) to (6.5683354 6.5666921 6.5666921) with tilt (-1.8920576e-14 6.0631524e-15 -1.1210535e-14) triclinic box = (-3.127015e-06 -3.127015e-06 -3.1262327e-06) to (6.5683354 6.5683354 6.5666921) with tilt (-1.8920576e-14 6.0631524e-15 -1.1210535e-14) triclinic box = (-3.127015e-06 -3.127015e-06 -3.127015e-06) to (6.5683354 6.5683354 6.5683354) with tilt (-1.8920576e-14 6.0631524e-15 -1.1210535e-14) triclinic box = (-3.127015e-06 -3.127015e-06 -3.127015e-06) to (6.5683354 6.5683354 6.5683354) with tilt (-1.8925311e-14 6.0631524e-15 -1.1210535e-14) triclinic box = (-3.127015e-06 -3.127015e-06 -3.127015e-06) to (6.5683354 6.5683354 6.5683354) with tilt (-1.8925311e-14 6.0646697e-15 -1.1210535e-14) triclinic box = (-3.127015e-06 -3.127015e-06 -3.127015e-06) to (6.5683354 6.5683354 6.5683354) with tilt (-1.8925311e-14 6.0646697e-15 -1.121334e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18172769 estimated absolute RMS force accuracy = 1.597439e-05 estimated relative force accuracy = 1.10936e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019542583 -11.213567 509030.91 509030.9 509030.89 -0.01617499 0.022788549 -0.0021033681 -11.213567 509030.91 509030.9 509030.89 -0.01617499 0.022788549 -0.0021033681 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1277974e-06 -3.127015e-06 -3.127015e-06) to (6.5699787 6.5683354 6.5683354) with tilt (-1.8925311e-14 6.0646697e-15 -1.121334e-14) triclinic box = (-3.1277974e-06 -3.1277974e-06 -3.127015e-06) to (6.5699787 6.5699787 6.5683354) with tilt (-1.8925311e-14 6.0646697e-15 -1.121334e-14) triclinic box = (-3.1277974e-06 -3.1277974e-06 -3.1277974e-06) to (6.5699787 6.5699787 6.5699787) with tilt (-1.8925311e-14 6.0646697e-15 -1.121334e-14) triclinic box = (-3.1277974e-06 -3.1277974e-06 -3.1277974e-06) to (6.5699787 6.5699787 6.5699787) with tilt (-1.8930046e-14 6.0646697e-15 -1.121334e-14) triclinic box = (-3.1277974e-06 -3.1277974e-06 -3.1277974e-06) to (6.5699787 6.5699787 6.5699787) with tilt (-1.8930046e-14 6.066187e-15 -1.121334e-14) triclinic box = (-3.1277974e-06 -3.1277974e-06 -3.1277974e-06) to (6.5699787 6.5699787 6.5699787) with tilt (-1.8930046e-14 6.066187e-15 -1.1216146e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18172511 estimated absolute RMS force accuracy = 1.5973266e-05 estimated relative force accuracy = 1.109282e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019613128 -11.21114 507994.36 507994.33 507994.32 -0.010717559 0.0056070087 0.033065143 -11.21114 507994.36 507994.33 507994.32 -0.010717559 0.0056070087 0.033065143 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1285797e-06 -3.1277974e-06 -3.1277974e-06) to (6.571622 6.5699787 6.5699787) with tilt (-1.8930046e-14 6.066187e-15 -1.1216146e-14) triclinic box = (-3.1285797e-06 -3.1285797e-06 -3.1277974e-06) to (6.571622 6.571622 6.5699787) with tilt (-1.8930046e-14 6.066187e-15 -1.1216146e-14) triclinic box = (-3.1285797e-06 -3.1285797e-06 -3.1285797e-06) to (6.571622 6.571622 6.571622) with tilt (-1.8930046e-14 6.066187e-15 -1.1216146e-14) triclinic box = (-3.1285797e-06 -3.1285797e-06 -3.1285797e-06) to (6.571622 6.571622 6.571622) with tilt (-1.8934781e-14 6.066187e-15 -1.1216146e-14) triclinic box = (-3.1285797e-06 -3.1285797e-06 -3.1285797e-06) to (6.571622 6.571622 6.571622) with tilt (-1.8934781e-14 6.0677043e-15 -1.1216146e-14) triclinic box = (-3.1285797e-06 -3.1285797e-06 -3.1285797e-06) to (6.571622 6.571622 6.571622) with tilt (-1.8934781e-14 6.0677043e-15 -1.1218951e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18172253 estimated absolute RMS force accuracy = 1.5972144e-05 estimated relative force accuracy = 1.109204e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019687209 -11.208718 506959.59 506959.59 506959.58 0.0028568203 0.0093506328 0.0051490733 -11.208718 506959.59 506959.59 506959.58 0.0028568203 0.0093506328 0.0051490733 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1293621e-06 -3.1285797e-06 -3.1285797e-06) to (6.5732653 6.571622 6.571622) with tilt (-1.8934781e-14 6.0677043e-15 -1.1218951e-14) triclinic box = (-3.1293621e-06 -3.1293621e-06 -3.1285797e-06) to (6.5732653 6.5732653 6.571622) with tilt (-1.8934781e-14 6.0677043e-15 -1.1218951e-14) triclinic box = (-3.1293621e-06 -3.1293621e-06 -3.129362e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.8934781e-14 6.0677043e-15 -1.1218951e-14) triclinic box = (-3.1293621e-06 -3.1293621e-06 -3.129362e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.8939516e-14 6.0677043e-15 -1.1218951e-14) triclinic box = (-3.1293621e-06 -3.1293621e-06 -3.129362e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.8939516e-14 6.0692216e-15 -1.1218951e-14) triclinic box = (-3.1293621e-06 -3.1293621e-06 -3.129362e-06) to (6.5732653 6.5732653 6.5732653) with tilt (-1.8939516e-14 6.0692216e-15 -1.1221757e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171995 estimated absolute RMS force accuracy = 1.5971023e-05 estimated relative force accuracy = 1.1091262e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019759438 -11.206286 505928.01 505927.96 505928 -0.0045416563 0.0088368355 0.0027789038 -11.206286 505928.01 505927.96 505928 -0.0045416563 0.0088368355 0.0027789038 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1301444e-06 -3.1293621e-06 -3.129362e-06) to (6.5749086 6.5732653 6.5732653) with tilt (-1.8939516e-14 6.0692216e-15 -1.1221757e-14) triclinic box = (-3.1301444e-06 -3.1301444e-06 -3.129362e-06) to (6.5749086 6.5749086 6.5732653) with tilt (-1.8939516e-14 6.0692216e-15 -1.1221757e-14) triclinic box = (-3.1301444e-06 -3.1301444e-06 -3.1301444e-06) to (6.5749086 6.5749086 6.5749086) with tilt (-1.8939516e-14 6.0692216e-15 -1.1221757e-14) triclinic box = (-3.1301444e-06 -3.1301444e-06 -3.1301444e-06) to (6.5749086 6.5749086 6.5749086) with tilt (-1.8944251e-14 6.0692216e-15 -1.1221757e-14) triclinic box = (-3.1301444e-06 -3.1301444e-06 -3.1301444e-06) to (6.5749086 6.5749086 6.5749086) with tilt (-1.8944251e-14 6.0707389e-15 -1.1221757e-14) triclinic box = (-3.1301444e-06 -3.1301444e-06 -3.1301444e-06) to (6.5749086 6.5749086 6.5749086) with tilt (-1.8944251e-14 6.0707389e-15 -1.1224562e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171737 estimated absolute RMS force accuracy = 1.5969903e-05 estimated relative force accuracy = 1.1090484e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.001982049 -11.203867 504897.63 504897.64 504897.63 -0.026910841 0.0071553051 -0.0060170976 -11.203867 504897.63 504897.64 504897.63 -0.026910841 0.0071553051 -0.0060170976 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1309267e-06 -3.1301444e-06 -3.1301444e-06) to (6.576552 6.5749086 6.5749086) with tilt (-1.8944251e-14 6.0707389e-15 -1.1224562e-14) triclinic box = (-3.1309267e-06 -3.1309267e-06 -3.1301444e-06) to (6.576552 6.576552 6.5749086) with tilt (-1.8944251e-14 6.0707389e-15 -1.1224562e-14) triclinic box = (-3.1309267e-06 -3.1309267e-06 -3.1309267e-06) to (6.576552 6.576552 6.576552) with tilt (-1.8944251e-14 6.0707389e-15 -1.1224562e-14) triclinic box = (-3.1309267e-06 -3.1309267e-06 -3.1309267e-06) to (6.576552 6.576552 6.576552) with tilt (-1.8948985e-14 6.0707389e-15 -1.1224562e-14) triclinic box = (-3.1309267e-06 -3.1309267e-06 -3.1309267e-06) to (6.576552 6.576552 6.576552) with tilt (-1.8948985e-14 6.0722562e-15 -1.1224562e-14) triclinic box = (-3.1309267e-06 -3.1309267e-06 -3.1309267e-06) to (6.576552 6.576552 6.576552) with tilt (-1.8948985e-14 6.0722562e-15 -1.1227367e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171479 estimated absolute RMS force accuracy = 1.5968784e-05 estimated relative force accuracy = 1.1089707e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019890182 -11.201441 503869.26 503869.27 503869.24 -0.0045307188 -0.010679387 -0.013061903 -11.201441 503869.26 503869.27 503869.24 -0.0045307188 -0.010679387 -0.013061903 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1317091e-06 -3.1309267e-06 -3.1309267e-06) to (6.5781953 6.576552 6.576552) with tilt (-1.8948985e-14 6.0722562e-15 -1.1227367e-14) triclinic box = (-3.1317091e-06 -3.1317091e-06 -3.1309267e-06) to (6.5781953 6.5781953 6.576552) with tilt (-1.8948985e-14 6.0722562e-15 -1.1227367e-14) triclinic box = (-3.1317091e-06 -3.1317091e-06 -3.1317091e-06) to (6.5781953 6.5781953 6.5781953) with tilt (-1.8948985e-14 6.0722562e-15 -1.1227367e-14) triclinic box = (-3.1317091e-06 -3.1317091e-06 -3.1317091e-06) to (6.5781953 6.5781953 6.5781953) with tilt (-1.895372e-14 6.0722562e-15 -1.1227367e-14) triclinic box = (-3.1317091e-06 -3.1317091e-06 -3.1317091e-06) to (6.5781953 6.5781953 6.5781953) with tilt (-1.895372e-14 6.0737735e-15 -1.1227367e-14) triclinic box = (-3.1317091e-06 -3.1317091e-06 -3.1317091e-06) to (6.5781953 6.5781953 6.5781953) with tilt (-1.895372e-14 6.0737735e-15 -1.1230173e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171221 estimated absolute RMS force accuracy = 1.5967666e-05 estimated relative force accuracy = 1.108893e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0019971572 -11.199013 502844.26 502844.25 502844.23 -0.0079422114 0.025947641 -0.0020573618 -11.199013 502844.26 502844.25 502844.23 -0.0079422114 0.025947641 -0.0020573618 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1324914e-06 -3.1317091e-06 -3.1317091e-06) to (6.5798386 6.5781953 6.5781953) with tilt (-1.895372e-14 6.0737735e-15 -1.1230173e-14) triclinic box = (-3.1324914e-06 -3.1324914e-06 -3.1317091e-06) to (6.5798386 6.5798386 6.5781953) with tilt (-1.895372e-14 6.0737735e-15 -1.1230173e-14) triclinic box = (-3.1324914e-06 -3.1324914e-06 -3.1324914e-06) to (6.5798386 6.5798386 6.5798386) with tilt (-1.895372e-14 6.0737735e-15 -1.1230173e-14) triclinic box = (-3.1324914e-06 -3.1324914e-06 -3.1324914e-06) to (6.5798386 6.5798386 6.5798386) with tilt (-1.8958455e-14 6.0737735e-15 -1.1230173e-14) triclinic box = (-3.1324914e-06 -3.1324914e-06 -3.1324914e-06) to (6.5798386 6.5798386 6.5798386) with tilt (-1.8958455e-14 6.0752908e-15 -1.1230173e-14) triclinic box = (-3.1324914e-06 -3.1324914e-06 -3.1324914e-06) to (6.5798386 6.5798386 6.5798386) with tilt (-1.8958455e-14 6.0752908e-15 -1.1232978e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18170963 estimated absolute RMS force accuracy = 1.5966549e-05 estimated relative force accuracy = 1.1088155e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020032559 -11.196591 501820.54 501820.54 501820.57 0.021081303 0.0024275659 -0.0022125989 -11.196591 501820.54 501820.54 501820.57 0.021081303 0.0024275659 -0.0022125989 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1332738e-06 -3.1324914e-06 -3.1324914e-06) to (6.5814819 6.5798386 6.5798386) with tilt (-1.8958455e-14 6.0752908e-15 -1.1232978e-14) triclinic box = (-3.1332738e-06 -3.1332738e-06 -3.1324914e-06) to (6.5814819 6.5814819 6.5798386) with tilt (-1.8958455e-14 6.0752908e-15 -1.1232978e-14) triclinic box = (-3.1332738e-06 -3.1332738e-06 -3.1332738e-06) to (6.5814819 6.5814819 6.5814819) with tilt (-1.8958455e-14 6.0752908e-15 -1.1232978e-14) triclinic box = (-3.1332738e-06 -3.1332738e-06 -3.1332738e-06) to (6.5814819 6.5814819 6.5814819) with tilt (-1.896319e-14 6.0752908e-15 -1.1232978e-14) triclinic box = (-3.1332738e-06 -3.1332738e-06 -3.1332738e-06) to (6.5814819 6.5814819 6.5814819) with tilt (-1.896319e-14 6.0768081e-15 -1.1232978e-14) triclinic box = (-3.1332738e-06 -3.1332738e-06 -3.1332738e-06) to (6.5814819 6.5814819 6.5814819) with tilt (-1.896319e-14 6.0768081e-15 -1.1235784e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18170706 estimated absolute RMS force accuracy = 1.5965433e-05 estimated relative force accuracy = 1.108738e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020099205 -11.194175 500798.57 500798.62 500798.57 0.0034925005 0.024277806 -0.0028342909 -11.194175 500798.57 500798.62 500798.57 0.0034925005 0.024277806 -0.0028342909 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1340561e-06 -3.1332738e-06 -3.1332738e-06) to (6.5831252 6.5814819 6.5814819) with tilt (-1.896319e-14 6.0768081e-15 -1.1235784e-14) triclinic box = (-3.1340561e-06 -3.1340561e-06 -3.1332738e-06) to (6.5831252 6.5831252 6.5814819) with tilt (-1.896319e-14 6.0768081e-15 -1.1235784e-14) triclinic box = (-3.1340561e-06 -3.1340561e-06 -3.1340561e-06) to (6.5831252 6.5831252 6.5831252) with tilt (-1.896319e-14 6.0768081e-15 -1.1235784e-14) triclinic box = (-3.1340561e-06 -3.1340561e-06 -3.1340561e-06) to (6.5831252 6.5831252 6.5831252) with tilt (-1.8967925e-14 6.0768081e-15 -1.1235784e-14) triclinic box = (-3.1340561e-06 -3.1340561e-06 -3.1340561e-06) to (6.5831252 6.5831252 6.5831252) with tilt (-1.8967925e-14 6.0783254e-15 -1.1235784e-14) triclinic box = (-3.1340561e-06 -3.1340561e-06 -3.1340561e-06) to (6.5831252 6.5831252 6.5831252) with tilt (-1.8967925e-14 6.0783254e-15 -1.1238589e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18170448 estimated absolute RMS force accuracy = 1.5964319e-05 estimated relative force accuracy = 1.1086606e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.002017593 -11.191744 499779.86 499779.84 499779.85 -0.0035250824 0.011845401 0.0095856754 -11.191744 499779.86 499779.84 499779.85 -0.0035250824 0.011845401 0.0095856754 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1348384e-06 -3.1340561e-06 -3.1340561e-06) to (6.5847685 6.5831252 6.5831252) with tilt (-1.8967925e-14 6.0783254e-15 -1.1238589e-14) triclinic box = (-3.1348384e-06 -3.1348384e-06 -3.1340561e-06) to (6.5847685 6.5847685 6.5831252) with tilt (-1.8967925e-14 6.0783254e-15 -1.1238589e-14) triclinic box = (-3.1348384e-06 -3.1348384e-06 -3.1348384e-06) to (6.5847685 6.5847685 6.5847685) with tilt (-1.8967925e-14 6.0783254e-15 -1.1238589e-14) triclinic box = (-3.1348384e-06 -3.1348384e-06 -3.1348384e-06) to (6.5847685 6.5847685 6.5847685) with tilt (-1.897266e-14 6.0783254e-15 -1.1238589e-14) triclinic box = (-3.1348384e-06 -3.1348384e-06 -3.1348384e-06) to (6.5847685 6.5847685 6.5847685) with tilt (-1.897266e-14 6.0798427e-15 -1.1238589e-14) triclinic box = (-3.1348384e-06 -3.1348384e-06 -3.1348384e-06) to (6.5847685 6.5847685 6.5847685) with tilt (-1.897266e-14 6.0798427e-15 -1.1241395e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817019 estimated absolute RMS force accuracy = 1.5963205e-05 estimated relative force accuracy = 1.1085832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020243949 -11.189322 498762.77 498762.76 498762.75 0.02482185 0.027127272 0.00082511696 -11.189322 498762.77 498762.76 498762.75 0.02482185 0.027127272 0.00082511696 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31420 Ave neighs/atom = 1571 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1356208e-06 -3.1348384e-06 -3.1348384e-06) to (6.5864119 6.5847685 6.5847685) with tilt (-1.897266e-14 6.0798427e-15 -1.1241395e-14) triclinic box = (-3.1356208e-06 -3.1356208e-06 -3.1348384e-06) to (6.5864119 6.5864119 6.5847685) with tilt (-1.897266e-14 6.0798427e-15 -1.1241395e-14) triclinic box = (-3.1356208e-06 -3.1356208e-06 -3.1356208e-06) to (6.5864119 6.5864119 6.5864119) with tilt (-1.897266e-14 6.0798427e-15 -1.1241395e-14) triclinic box = (-3.1356208e-06 -3.1356208e-06 -3.1356208e-06) to (6.5864119 6.5864119 6.5864119) with tilt (-1.8977395e-14 6.0798427e-15 -1.1241395e-14) triclinic box = (-3.1356208e-06 -3.1356208e-06 -3.1356208e-06) to (6.5864119 6.5864119 6.5864119) with tilt (-1.8977395e-14 6.08136e-15 -1.1241395e-14) triclinic box = (-3.1356208e-06 -3.1356208e-06 -3.1356208e-06) to (6.5864119 6.5864119 6.5864119) with tilt (-1.8977395e-14 6.08136e-15 -1.12442e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18169933 estimated absolute RMS force accuracy = 1.5962092e-05 estimated relative force accuracy = 1.1085059e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020314037 -11.186908 497747.49 497747.52 497747.51 -0.0054787621 0.011759946 -0.016148645 -11.186908 497747.49 497747.52 497747.51 -0.0054787621 0.011759946 -0.016148645 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31420 Ave neighs/atom = 1571 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1364031e-06 -3.1356208e-06 -3.1356208e-06) to (6.5880552 6.5864119 6.5864119) with tilt (-1.8977395e-14 6.08136e-15 -1.12442e-14) triclinic box = (-3.1364031e-06 -3.1364031e-06 -3.1356208e-06) to (6.5880552 6.5880552 6.5864119) with tilt (-1.8977395e-14 6.08136e-15 -1.12442e-14) triclinic box = (-3.1364031e-06 -3.1364031e-06 -3.1364031e-06) to (6.5880552 6.5880552 6.5880552) with tilt (-1.8977395e-14 6.08136e-15 -1.12442e-14) triclinic box = (-3.1364031e-06 -3.1364031e-06 -3.1364031e-06) to (6.5880552 6.5880552 6.5880552) with tilt (-1.898213e-14 6.08136e-15 -1.12442e-14) triclinic box = (-3.1364031e-06 -3.1364031e-06 -3.1364031e-06) to (6.5880552 6.5880552 6.5880552) with tilt (-1.898213e-14 6.0828773e-15 -1.12442e-14) triclinic box = (-3.1364031e-06 -3.1364031e-06 -3.1364031e-06) to (6.5880552 6.5880552 6.5880552) with tilt (-1.898213e-14 6.0828773e-15 -1.1247006e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18169676 estimated absolute RMS force accuracy = 1.596098e-05 estimated relative force accuracy = 1.1084287e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.002038658 -11.184476 496735.14 496735.11 496735.13 -0.011411103 -0.0020137626 0.0068613318 -11.184476 496735.14 496735.11 496735.13 -0.011411103 -0.0020137626 0.0068613318 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31420 Ave neighs/atom = 1571 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1371855e-06 -3.1364031e-06 -3.1364031e-06) to (6.5896985 6.5880552 6.5880552) with tilt (-1.898213e-14 6.0828773e-15 -1.1247006e-14) triclinic box = (-3.1371855e-06 -3.1371855e-06 -3.1364031e-06) to (6.5896985 6.5896985 6.5880552) with tilt (-1.898213e-14 6.0828773e-15 -1.1247006e-14) triclinic box = (-3.1371855e-06 -3.1371855e-06 -3.1371855e-06) to (6.5896985 6.5896985 6.5896985) with tilt (-1.898213e-14 6.0828773e-15 -1.1247006e-14) triclinic box = (-3.1371855e-06 -3.1371855e-06 -3.1371855e-06) to (6.5896985 6.5896985 6.5896985) with tilt (-1.8986864e-14 6.0828773e-15 -1.1247006e-14) triclinic box = (-3.1371855e-06 -3.1371855e-06 -3.1371855e-06) to (6.5896985 6.5896985 6.5896985) with tilt (-1.8986864e-14 6.0843946e-15 -1.1247006e-14) triclinic box = (-3.1371855e-06 -3.1371855e-06 -3.1371855e-06) to (6.5896985 6.5896985 6.5896985) with tilt (-1.8986864e-14 6.0843946e-15 -1.1249811e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18169418 estimated absolute RMS force accuracy = 1.5959869e-05 estimated relative force accuracy = 1.1083516e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020450061 -11.182063 495723.86 495723.87 495723.85 0.012868146 -0.0061627856 0.0059486203 -11.182063 495723.86 495723.87 495723.85 0.012868146 -0.0061627856 0.0059486203 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31420 Ave neighs/atom = 1571 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1379678e-06 -3.1371855e-06 -3.1371855e-06) to (6.5913418 6.5896985 6.5896985) with tilt (-1.8986864e-14 6.0843946e-15 -1.1249811e-14) triclinic box = (-3.1379678e-06 -3.1379678e-06 -3.1371855e-06) to (6.5913418 6.5913418 6.5896985) with tilt (-1.8986864e-14 6.0843946e-15 -1.1249811e-14) triclinic box = (-3.1379678e-06 -3.1379678e-06 -3.1379678e-06) to (6.5913418 6.5913418 6.5913418) with tilt (-1.8986864e-14 6.0843946e-15 -1.1249811e-14) triclinic box = (-3.1379678e-06 -3.1379678e-06 -3.1379678e-06) to (6.5913418 6.5913418 6.5913418) with tilt (-1.8991599e-14 6.0843946e-15 -1.1249811e-14) triclinic box = (-3.1379678e-06 -3.1379678e-06 -3.1379678e-06) to (6.5913418 6.5913418 6.5913418) with tilt (-1.8991599e-14 6.0859119e-15 -1.1249811e-14) triclinic box = (-3.1379678e-06 -3.1379678e-06 -3.1379678e-06) to (6.5913418 6.5913418 6.5913418) with tilt (-1.8991599e-14 6.0859119e-15 -1.1252616e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18169161 estimated absolute RMS force accuracy = 1.595876e-05 estimated relative force accuracy = 1.1082745e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020534949 -11.179642 494715.45 494715.43 494715.43 -0.0064993881 -0.011392207 0.0042098211 -11.179642 494715.45 494715.43 494715.43 -0.0064993881 -0.011392207 0.0042098211 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31276 ave 31276 max 31276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31276 Ave neighs/atom = 1563.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1387501e-06 -3.1379678e-06 -3.1379678e-06) to (6.5929851 6.5913418 6.5913418) with tilt (-1.8991599e-14 6.0859119e-15 -1.1252616e-14) triclinic box = (-3.1387501e-06 -3.1387501e-06 -3.1379678e-06) to (6.5929851 6.5929851 6.5913418) with tilt (-1.8991599e-14 6.0859119e-15 -1.1252616e-14) triclinic box = (-3.1387501e-06 -3.1387501e-06 -3.1387501e-06) to (6.5929851 6.5929851 6.5929851) with tilt (-1.8991599e-14 6.0859119e-15 -1.1252616e-14) triclinic box = (-3.1387501e-06 -3.1387501e-06 -3.1387501e-06) to (6.5929851 6.5929851 6.5929851) with tilt (-1.8996334e-14 6.0859119e-15 -1.1252616e-14) triclinic box = (-3.1387501e-06 -3.1387501e-06 -3.1387501e-06) to (6.5929851 6.5929851 6.5929851) with tilt (-1.8996334e-14 6.0874292e-15 -1.1252616e-14) triclinic box = (-3.1387501e-06 -3.1387501e-06 -3.1387501e-06) to (6.5929851 6.5929851 6.5929851) with tilt (-1.8996334e-14 6.0874292e-15 -1.1255422e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18168904 estimated absolute RMS force accuracy = 1.5957651e-05 estimated relative force accuracy = 1.1081975e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020590539 -11.177221 493709.08 493709.07 493709.07 0.00097951612 0.016647445 0.014016718 -11.177221 493709.08 493709.07 493709.07 0.00097951612 0.016647445 0.014016718 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31276 ave 31276 max 31276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31276 Ave neighs/atom = 1563.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1395325e-06 -3.1387501e-06 -3.1387501e-06) to (6.5946284 6.5929851 6.5929851) with tilt (-1.8996334e-14 6.0874292e-15 -1.1255422e-14) triclinic box = (-3.1395325e-06 -3.1395325e-06 -3.1387501e-06) to (6.5946284 6.5946284 6.5929851) with tilt (-1.8996334e-14 6.0874292e-15 -1.1255422e-14) triclinic box = (-3.1395325e-06 -3.1395325e-06 -3.1395325e-06) to (6.5946284 6.5946284 6.5946284) with tilt (-1.8996334e-14 6.0874292e-15 -1.1255422e-14) triclinic box = (-3.1395325e-06 -3.1395325e-06 -3.1395325e-06) to (6.5946284 6.5946284 6.5946284) with tilt (-1.9001069e-14 6.0874292e-15 -1.1255422e-14) triclinic box = (-3.1395325e-06 -3.1395325e-06 -3.1395325e-06) to (6.5946284 6.5946284 6.5946284) with tilt (-1.9001069e-14 6.0889465e-15 -1.1255422e-14) triclinic box = (-3.1395325e-06 -3.1395325e-06 -3.1395325e-06) to (6.5946284 6.5946284 6.5946284) with tilt (-1.9001069e-14 6.0889465e-15 -1.1258227e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18168646 estimated absolute RMS force accuracy = 1.5956544e-05 estimated relative force accuracy = 1.1081206e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020655125 -11.174802 492704.54 492704.56 492704.53 0.028070981 0.012976888 0.0054452378 -11.174802 492704.54 492704.56 492704.53 0.028070981 0.012976888 0.0054452378 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31276 ave 31276 max 31276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31276 Ave neighs/atom = 1563.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1403148e-06 -3.1395325e-06 -3.1395325e-06) to (6.5962718 6.5946284 6.5946284) with tilt (-1.9001069e-14 6.0889465e-15 -1.1258227e-14) triclinic box = (-3.1403148e-06 -3.1403148e-06 -3.1395325e-06) to (6.5962718 6.5962718 6.5946284) with tilt (-1.9001069e-14 6.0889465e-15 -1.1258227e-14) triclinic box = (-3.1403148e-06 -3.1403148e-06 -3.1403148e-06) to (6.5962718 6.5962718 6.5962718) with tilt (-1.9001069e-14 6.0889465e-15 -1.1258227e-14) triclinic box = (-3.1403148e-06 -3.1403148e-06 -3.1403148e-06) to (6.5962718 6.5962718 6.5962718) with tilt (-1.9005804e-14 6.0889465e-15 -1.1258227e-14) triclinic box = (-3.1403148e-06 -3.1403148e-06 -3.1403148e-06) to (6.5962718 6.5962718 6.5962718) with tilt (-1.9005804e-14 6.0904639e-15 -1.1258227e-14) triclinic box = (-3.1403148e-06 -3.1403148e-06 -3.1403148e-06) to (6.5962718 6.5962718 6.5962718) with tilt (-1.9005804e-14 6.0904639e-15 -1.1261033e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18168389 estimated absolute RMS force accuracy = 1.5955437e-05 estimated relative force accuracy = 1.1080438e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020746319 -11.172387 491702.07 491702.07 491702.05 0.019553196 0.027754782 0.00068119237 -11.172387 491702.07 491702.07 491702.05 0.019553196 0.027754782 0.00068119237 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1410972e-06 -3.1403148e-06 -3.1403148e-06) to (6.5979151 6.5962718 6.5962718) with tilt (-1.9005804e-14 6.0904639e-15 -1.1261033e-14) triclinic box = (-3.1410972e-06 -3.1410972e-06 -3.1403148e-06) to (6.5979151 6.5979151 6.5962718) with tilt (-1.9005804e-14 6.0904639e-15 -1.1261033e-14) triclinic box = (-3.1410972e-06 -3.1410972e-06 -3.1410972e-06) to (6.5979151 6.5979151 6.5979151) with tilt (-1.9005804e-14 6.0904639e-15 -1.1261033e-14) triclinic box = (-3.1410972e-06 -3.1410972e-06 -3.1410972e-06) to (6.5979151 6.5979151 6.5979151) with tilt (-1.9010539e-14 6.0904639e-15 -1.1261033e-14) triclinic box = (-3.1410972e-06 -3.1410972e-06 -3.1410972e-06) to (6.5979151 6.5979151 6.5979151) with tilt (-1.9010539e-14 6.0919812e-15 -1.1261033e-14) triclinic box = (-3.1410972e-06 -3.1410972e-06 -3.1410972e-06) to (6.5979151 6.5979151 6.5979151) with tilt (-1.9010539e-14 6.0919812e-15 -1.1263838e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18168132 estimated absolute RMS force accuracy = 1.5954331e-05 estimated relative force accuracy = 1.107967e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020815475 -11.16996 490704.49 490704.46 490704.47 0.013255576 -0.01199932 -0.0090104982 -11.16996 490704.49 490704.46 490704.47 0.013255576 -0.01199932 -0.0090104982 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1418795e-06 -3.1410972e-06 -3.1410972e-06) to (6.5995584 6.5979151 6.5979151) with tilt (-1.9010539e-14 6.0919812e-15 -1.1263838e-14) triclinic box = (-3.1418795e-06 -3.1418795e-06 -3.1410972e-06) to (6.5995584 6.5995584 6.5979151) with tilt (-1.9010539e-14 6.0919812e-15 -1.1263838e-14) triclinic box = (-3.1418795e-06 -3.1418795e-06 -3.1418795e-06) to (6.5995584 6.5995584 6.5995584) with tilt (-1.9010539e-14 6.0919812e-15 -1.1263838e-14) triclinic box = (-3.1418795e-06 -3.1418795e-06 -3.1418795e-06) to (6.5995584 6.5995584 6.5995584) with tilt (-1.9015274e-14 6.0919812e-15 -1.1263838e-14) triclinic box = (-3.1418795e-06 -3.1418795e-06 -3.1418795e-06) to (6.5995584 6.5995584 6.5995584) with tilt (-1.9015274e-14 6.0934985e-15 -1.1263838e-14) triclinic box = (-3.1418795e-06 -3.1418795e-06 -3.1418795e-06) to (6.5995584 6.5995584 6.5995584) with tilt (-1.9015274e-14 6.0934985e-15 -1.1266644e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18167875 estimated absolute RMS force accuracy = 1.5953227e-05 estimated relative force accuracy = 1.1078903e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.002086903 -11.167546 489706.49 489706.49 489706.49 0.0032511114 0.0083774935 0.009151842 -11.167546 489706.49 489706.49 489706.49 0.0032511114 0.0083774935 0.009151842 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1426619e-06 -3.1418795e-06 -3.1418795e-06) to (6.6012017 6.5995584 6.5995584) with tilt (-1.9015274e-14 6.0934985e-15 -1.1266644e-14) triclinic box = (-3.1426619e-06 -3.1426618e-06 -3.1418795e-06) to (6.6012017 6.6012017 6.5995584) with tilt (-1.9015274e-14 6.0934985e-15 -1.1266644e-14) triclinic box = (-3.1426619e-06 -3.1426618e-06 -3.1426618e-06) to (6.6012017 6.6012017 6.6012017) with tilt (-1.9015274e-14 6.0934985e-15 -1.1266644e-14) triclinic box = (-3.1426619e-06 -3.1426618e-06 -3.1426618e-06) to (6.6012017 6.6012017 6.6012017) with tilt (-1.9020009e-14 6.0934985e-15 -1.1266644e-14) triclinic box = (-3.1426619e-06 -3.1426618e-06 -3.1426618e-06) to (6.6012017 6.6012017 6.6012017) with tilt (-1.9020009e-14 6.0950158e-15 -1.1266644e-14) triclinic box = (-3.1426619e-06 -3.1426618e-06 -3.1426618e-06) to (6.6012017 6.6012017 6.6012017) with tilt (-1.9020009e-14 6.0950158e-15 -1.1269449e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18167618 estimated absolute RMS force accuracy = 1.5952123e-05 estimated relative force accuracy = 1.1078136e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0020964337 -11.165131 488709.81 488709.81 488709.81 0.017019039 0.025836398 -0.00462502 -11.165131 488709.81 488709.81 488709.81 0.017019039 0.025836398 -0.00462502 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1434442e-06 -3.1426618e-06 -3.1426618e-06) to (6.602845 6.6012017 6.6012017) with tilt (-1.9020009e-14 6.0950158e-15 -1.1269449e-14) triclinic box = (-3.1434442e-06 -3.1434442e-06 -3.1426618e-06) to (6.602845 6.602845 6.6012017) with tilt (-1.9020009e-14 6.0950158e-15 -1.1269449e-14) triclinic box = (-3.1434442e-06 -3.1434442e-06 -3.1434442e-06) to (6.602845 6.602845 6.602845) with tilt (-1.9020009e-14 6.0950158e-15 -1.1269449e-14) triclinic box = (-3.1434442e-06 -3.1434442e-06 -3.1434442e-06) to (6.602845 6.602845 6.602845) with tilt (-1.9024743e-14 6.0950158e-15 -1.1269449e-14) triclinic box = (-3.1434442e-06 -3.1434442e-06 -3.1434442e-06) to (6.602845 6.602845 6.602845) with tilt (-1.9024743e-14 6.0965331e-15 -1.1269449e-14) triclinic box = (-3.1434442e-06 -3.1434442e-06 -3.1434442e-06) to (6.602845 6.602845 6.602845) with tilt (-1.9024743e-14 6.0965331e-15 -1.1272255e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18167361 estimated absolute RMS force accuracy = 1.5951021e-05 estimated relative force accuracy = 1.1077371e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0021024456 -11.162709 487716.58 487716.56 487716.56 -0.020587373 0.0062603238 -0.0092723585 -11.162709 487716.58 487716.56 487716.56 -0.020587373 0.0062603238 -0.0092723585 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1442265e-06 -3.1434442e-06 -3.1434442e-06) to (6.6044883 6.602845 6.602845) with tilt (-1.9024743e-14 6.0965331e-15 -1.1272255e-14) triclinic box = (-3.1442265e-06 -3.1442265e-06 -3.1434442e-06) to (6.6044883 6.6044883 6.602845) with tilt (-1.9024743e-14 6.0965331e-15 -1.1272255e-14) triclinic box = (-3.1442265e-06 -3.1442265e-06 -3.1442265e-06) to (6.6044883 6.6044883 6.6044883) with tilt (-1.9024743e-14 6.0965331e-15 -1.1272255e-14) triclinic box = (-3.1442265e-06 -3.1442265e-06 -3.1442265e-06) to (6.6044883 6.6044883 6.6044883) with tilt (-1.9029478e-14 6.0965331e-15 -1.1272255e-14) triclinic box = (-3.1442265e-06 -3.1442265e-06 -3.1442265e-06) to (6.6044883 6.6044883 6.6044883) with tilt (-1.9029478e-14 6.0980504e-15 -1.1272255e-14) triclinic box = (-3.1442265e-06 -3.1442265e-06 -3.1442265e-06) to (6.6044883 6.6044883 6.6044883) with tilt (-1.9029478e-14 6.0980504e-15 -1.127506e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18167104 estimated absolute RMS force accuracy = 1.5949919e-05 estimated relative force accuracy = 1.1076606e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.0021081606 -11.160301 486724.24 486724.27 486724.25 0.0040391428 0.0069400885 -0.0063609487 -11.160301 486724.24 486724.27 486724.25 0.0040391428 0.0069400885 -0.0063609487 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1450089e-06 -3.1442265e-06 -3.1442265e-06) to (6.6061317 6.6044883 6.6044883) with tilt (-1.9029478e-14 6.0980504e-15 -1.127506e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1442265e-06) to (6.6061317 6.6061317 6.6044883) with tilt (-1.9029478e-14 6.0980504e-15 -1.127506e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9029478e-14 6.0980504e-15 -1.127506e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0980504e-15 -1.127506e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.127506e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166848 estimated absolute RMS force accuracy = 1.5948819e-05 estimated relative force accuracy = 1.1075842e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1295 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0.002116166 -11.157879 485734.88 485734.88 485734.86 0.0089026961 0.037771105 0.011685803 -11.157879 485734.88 485734.88 485734.86 0.0089026961 0.037771105 0.011685803 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 485734.87385354470462 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166848 estimated absolute RMS force accuracy = 1.5948819e-05 estimated relative force accuracy = 1.1075842e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1295 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1295 0 -11.157879 485734.88 485734.88 485734.86 0.0089026963 0.037771105 0.011685804 -11.157879 485734.88 485734.88 485734.86 0.0089026963 0.037771105 0.011685804 1296 0 -11.157879 485734.88 485734.88 485734.86 0.008902696 0.037771105 0.011685804 -11.157879 485734.88 485734.88 485734.86 0.008902696 0.037771105 0.011685804 Loop time of 0.0207929 on 1 procs for 1 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.1578791782942 -11.1578791782942 -11.1578791782942 Force two-norm initial, final = 151.38812 151.38812 Force max component initial, final = 87.403975 87.403975 Final line search alpha, max atom move = 8.7288874e-12 7.6293945e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017774 | 0.017774 | 0.017774 | 0.0 | 85.48 Bond | 5.519e-06 | 5.519e-06 | 5.519e-06 | 0.0 | 0.03 Kspace | 8.8437e-05 | 8.8437e-05 | 8.8437e-05 | 0.0 | 0.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001251 | 0.001251 | 0.001251 | 0.0 | 6.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.463e-06 | 3.463e-06 | 3.463e-06 | 0.0 | 0.02 Other | | 0.00167 | | | 8.03 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166848 estimated absolute RMS force accuracy = 1.5948819e-05 estimated relative force accuracy = 1.1075842e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1296 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1296 0.002116166 -11.157879 485734.83 485734.83 485734.81 0.0080513221 0.036544382 0.010505612 -11.157879 485734.83 485734.83 485734.81 0.0080513221 0.036544382 0.010505612 1325 0.0021330825 -11.157881 485735.14 485735.15 485735.12 0.015184525 0.042516864 0.016434313 -11.157881 485735.14 485735.15 485735.12 0.015184525 0.042516864 0.016434313 Loop time of 0.0307179 on 1 procs for 29 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.1578791782942 -11.1578800894465 -11.1578805168031 Force two-norm initial, final = 0.010844504 0.0099091874 Force max component initial, final = 0.002116166 0.0021330825 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028351 | 0.028351 | 0.028351 | 0.0 | 92.29 Bond | 7.203e-06 | 7.203e-06 | 7.203e-06 | 0.0 | 0.02 Kspace | 0.00014516 | 0.00014516 | 0.00014516 | 0.0 | 0.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 6.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001838 | | | 0.60 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 61 =========================== Changing box ... triclinic box = (-3.1292838e-06 -3.1450089e-06 -3.1450089e-06) to (6.573101 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1292838e-06 -3.1292838e-06 -3.1450089e-06) to (6.573101 6.573101 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1292838e-06 -3.1292838e-06 -3.1292838e-06) to (6.573101 6.573101 6.573101) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1292838e-06 -3.1292838e-06 -3.1292838e-06) to (6.573101 6.573101 6.573101) with tilt (-1.8939042e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1292838e-06 -3.1292838e-06 -3.1292838e-06) to (6.573101 6.573101 6.573101) with tilt (-1.8939042e-14 6.0690698e-15 -1.1277865e-14) triclinic box = (-3.1292838e-06 -3.1292838e-06 -3.1292838e-06) to (6.573101 6.573101 6.573101) with tilt (-1.8939042e-14 6.0690698e-15 -1.1221476e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1817202 estimated absolute RMS force accuracy = 1.5971135e-05 estimated relative force accuracy = 1.109134e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0019915012 -11.206529 506031.5 506031.44 506031.41 -0.010474698 -0.0039520444 0.0038876151 -11.206529 506031.5 506031.44 506031.41 -0.010474698 -0.0039520444 0.0038876151 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1300701e-06 -3.1292838e-06 -3.1292838e-06) to (6.5747525 6.573101 6.573101) with tilt (-1.8939042e-14 6.0690698e-15 -1.1221476e-14) triclinic box = (-3.1300701e-06 -3.1300701e-06 -3.1292838e-06) to (6.5747525 6.5747525 6.573101) with tilt (-1.8939042e-14 6.0690698e-15 -1.1221476e-14) triclinic box = (-3.1300701e-06 -3.1300701e-06 -3.1300701e-06) to (6.5747525 6.5747525 6.5747525) with tilt (-1.8939042e-14 6.0690698e-15 -1.1221476e-14) triclinic box = (-3.1300701e-06 -3.1300701e-06 -3.1300701e-06) to (6.5747525 6.5747525 6.5747525) with tilt (-1.8943801e-14 6.0690698e-15 -1.1221476e-14) triclinic box = (-3.1300701e-06 -3.1300701e-06 -3.1300701e-06) to (6.5747525 6.5747525 6.5747525) with tilt (-1.8943801e-14 6.0705947e-15 -1.1221476e-14) triclinic box = (-3.1300701e-06 -3.1300701e-06 -3.1300701e-06) to (6.5747525 6.5747525 6.5747525) with tilt (-1.8943801e-14 6.0705947e-15 -1.1224296e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171761 estimated absolute RMS force accuracy = 1.5970009e-05 estimated relative force accuracy = 1.1090558e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0019976879 -11.204095 504995.87 504995.86 504995.87 0.0089591521 0.012708163 -0.0046524287 -11.204095 504995.87 504995.86 504995.87 0.0089591521 0.012708163 -0.0046524287 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31660 ave 31660 max 31660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31660 Ave neighs/atom = 1583 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1308563e-06 -3.1300701e-06 -3.1300701e-06) to (6.5764041 6.5747525 6.5747525) with tilt (-1.8943801e-14 6.0705947e-15 -1.1224296e-14) triclinic box = (-3.1308563e-06 -3.1308563e-06 -3.1300701e-06) to (6.5764041 6.5764041 6.5747525) with tilt (-1.8943801e-14 6.0705947e-15 -1.1224296e-14) triclinic box = (-3.1308563e-06 -3.1308563e-06 -3.1308563e-06) to (6.5764041 6.5764041 6.5764041) with tilt (-1.8943801e-14 6.0705947e-15 -1.1224296e-14) triclinic box = (-3.1308563e-06 -3.1308563e-06 -3.1308563e-06) to (6.5764041 6.5764041 6.5764041) with tilt (-1.8948559e-14 6.0705947e-15 -1.1224296e-14) triclinic box = (-3.1308563e-06 -3.1308563e-06 -3.1308563e-06) to (6.5764041 6.5764041 6.5764041) with tilt (-1.8948559e-14 6.0721196e-15 -1.1224296e-14) triclinic box = (-3.1308563e-06 -3.1308563e-06 -3.1308563e-06) to (6.5764041 6.5764041 6.5764041) with tilt (-1.8948559e-14 6.0721196e-15 -1.1227115e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171502 estimated absolute RMS force accuracy = 1.5968885e-05 estimated relative force accuracy = 1.1089777e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020043111 -11.201661 503961.99 503961.95 503961.95 -0.0067818507 0.0018211751 0.0079171702 -11.201661 503961.99 503961.95 503961.95 -0.0067818507 0.0018211751 0.0079171702 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1316426e-06 -3.1308563e-06 -3.1308563e-06) to (6.5780556 6.5764041 6.5764041) with tilt (-1.8948559e-14 6.0721196e-15 -1.1227115e-14) triclinic box = (-3.1316426e-06 -3.1316426e-06 -3.1308563e-06) to (6.5780556 6.5780556 6.5764041) with tilt (-1.8948559e-14 6.0721196e-15 -1.1227115e-14) triclinic box = (-3.1316426e-06 -3.1316426e-06 -3.1316426e-06) to (6.5780556 6.5780556 6.5780556) with tilt (-1.8948559e-14 6.0721196e-15 -1.1227115e-14) triclinic box = (-3.1316426e-06 -3.1316426e-06 -3.1316426e-06) to (6.5780556 6.5780556 6.5780556) with tilt (-1.8953318e-14 6.0721196e-15 -1.1227115e-14) triclinic box = (-3.1316426e-06 -3.1316426e-06 -3.1316426e-06) to (6.5780556 6.5780556 6.5780556) with tilt (-1.8953318e-14 6.0736445e-15 -1.1227115e-14) triclinic box = (-3.1316426e-06 -3.1316426e-06 -3.1316426e-06) to (6.5780556 6.5780556 6.5780556) with tilt (-1.8953318e-14 6.0736445e-15 -1.1229934e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18171243 estimated absolute RMS force accuracy = 1.5967761e-05 estimated relative force accuracy = 1.1088996e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020127338 -11.199219 502931.74 502931.72 502931.72 0.018854565 0.019945037 0.014512214 -11.199219 502931.74 502931.72 502931.72 0.018854565 0.019945037 0.014512214 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1324288e-06 -3.1316426e-06 -3.1316426e-06) to (6.5797071 6.5780556 6.5780556) with tilt (-1.8953318e-14 6.0736445e-15 -1.1229934e-14) triclinic box = (-3.1324288e-06 -3.1324288e-06 -3.1316426e-06) to (6.5797071 6.5797071 6.5780556) with tilt (-1.8953318e-14 6.0736445e-15 -1.1229934e-14) triclinic box = (-3.1324288e-06 -3.1324288e-06 -3.1324288e-06) to (6.5797071 6.5797071 6.5797071) with tilt (-1.8953318e-14 6.0736445e-15 -1.1229934e-14) triclinic box = (-3.1324288e-06 -3.1324288e-06 -3.1324288e-06) to (6.5797071 6.5797071 6.5797071) with tilt (-1.8958076e-14 6.0736445e-15 -1.1229934e-14) triclinic box = (-3.1324288e-06 -3.1324288e-06 -3.1324288e-06) to (6.5797071 6.5797071 6.5797071) with tilt (-1.8958076e-14 6.0751694e-15 -1.1229934e-14) triclinic box = (-3.1324288e-06 -3.1324288e-06 -3.1324288e-06) to (6.5797071 6.5797071 6.5797071) with tilt (-1.8958076e-14 6.0751694e-15 -1.1232754e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18170984 estimated absolute RMS force accuracy = 1.5966639e-05 estimated relative force accuracy = 1.1088217e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020187977 -11.196784 501902.75 501902.72 501902.73 0.0034681609 0.0072567816 -0.0048948932 -11.196784 501902.75 501902.72 501902.73 0.0034681609 0.0072567816 -0.0048948932 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1332151e-06 -3.1324288e-06 -3.1324288e-06) to (6.5813587 6.5797071 6.5797071) with tilt (-1.8958076e-14 6.0751694e-15 -1.1232754e-14) triclinic box = (-3.1332151e-06 -3.1332151e-06 -3.1324288e-06) to (6.5813587 6.5813587 6.5797071) with tilt (-1.8958076e-14 6.0751694e-15 -1.1232754e-14) triclinic box = (-3.1332151e-06 -3.1332151e-06 -3.1332151e-06) to (6.5813587 6.5813587 6.5813587) with tilt (-1.8958076e-14 6.0751694e-15 -1.1232754e-14) triclinic box = (-3.1332151e-06 -3.1332151e-06 -3.1332151e-06) to (6.5813587 6.5813587 6.5813587) with tilt (-1.8962835e-14 6.0751694e-15 -1.1232754e-14) triclinic box = (-3.1332151e-06 -3.1332151e-06 -3.1332151e-06) to (6.5813587 6.5813587 6.5813587) with tilt (-1.8962835e-14 6.0766943e-15 -1.1232754e-14) triclinic box = (-3.1332151e-06 -3.1332151e-06 -3.1332151e-06) to (6.5813587 6.5813587 6.5813587) with tilt (-1.8962835e-14 6.0766943e-15 -1.1235573e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18170725 estimated absolute RMS force accuracy = 1.5965517e-05 estimated relative force accuracy = 1.1087438e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020259179 -11.194359 500875.31 500875.35 500875.3 0.0022903235 0.020504402 -0.004735615 -11.194359 500875.31 500875.35 500875.3 0.0022903235 0.020504402 -0.004735615 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1340013e-06 -3.1332151e-06 -3.1332151e-06) to (6.5830102 6.5813587 6.5813587) with tilt (-1.8962835e-14 6.0766943e-15 -1.1235573e-14) triclinic box = (-3.1340013e-06 -3.1340013e-06 -3.1332151e-06) to (6.5830102 6.5830102 6.5813587) with tilt (-1.8962835e-14 6.0766943e-15 -1.1235573e-14) triclinic box = (-3.1340013e-06 -3.1340013e-06 -3.1340013e-06) to (6.5830102 6.5830102 6.5830102) with tilt (-1.8962835e-14 6.0766943e-15 -1.1235573e-14) triclinic box = (-3.1340013e-06 -3.1340013e-06 -3.1340013e-06) to (6.5830102 6.5830102 6.5830102) with tilt (-1.8967593e-14 6.0766943e-15 -1.1235573e-14) triclinic box = (-3.1340013e-06 -3.1340013e-06 -3.1340013e-06) to (6.5830102 6.5830102 6.5830102) with tilt (-1.8967593e-14 6.0782192e-15 -1.1235573e-14) triclinic box = (-3.1340013e-06 -3.1340013e-06 -3.1340013e-06) to (6.5830102 6.5830102 6.5830102) with tilt (-1.8967593e-14 6.0782192e-15 -1.1238393e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18170466 estimated absolute RMS force accuracy = 1.5964397e-05 estimated relative force accuracy = 1.108666e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020333612 -11.191915 499851.34 499851.32 499851.36 0.0092088218 0.038493009 0.0023368641 -11.191915 499851.34 499851.32 499851.36 0.0092088218 0.038493009 0.0023368641 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31516 Ave neighs/atom = 1575.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1347876e-06 -3.1340013e-06 -3.1340013e-06) to (6.5846617 6.5830102 6.5830102) with tilt (-1.8967593e-14 6.0782192e-15 -1.1238393e-14) triclinic box = (-3.1347876e-06 -3.1347876e-06 -3.1340013e-06) to (6.5846617 6.5846617 6.5830102) with tilt (-1.8967593e-14 6.0782192e-15 -1.1238393e-14) triclinic box = (-3.1347876e-06 -3.1347876e-06 -3.1347876e-06) to (6.5846617 6.5846617 6.5846617) with tilt (-1.8967593e-14 6.0782192e-15 -1.1238393e-14) triclinic box = (-3.1347876e-06 -3.1347876e-06 -3.1347876e-06) to (6.5846617 6.5846617 6.5846617) with tilt (-1.8972352e-14 6.0782192e-15 -1.1238393e-14) triclinic box = (-3.1347876e-06 -3.1347876e-06 -3.1347876e-06) to (6.5846617 6.5846617 6.5846617) with tilt (-1.8972352e-14 6.0797441e-15 -1.1238393e-14) triclinic box = (-3.1347876e-06 -3.1347876e-06 -3.1347876e-06) to (6.5846617 6.5846617 6.5846617) with tilt (-1.8972352e-14 6.0797441e-15 -1.1241212e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18170207 estimated absolute RMS force accuracy = 1.5963277e-05 estimated relative force accuracy = 1.1085882e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020404519 -11.189479 498829.17 498829.14 498829.15 0.012616531 0.014355099 0.015558575 -11.189479 498829.17 498829.14 498829.15 0.012616531 0.014355099 0.015558575 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31420 Ave neighs/atom = 1571 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1355738e-06 -3.1347876e-06 -3.1347876e-06) to (6.5863133 6.5846617 6.5846617) with tilt (-1.8972352e-14 6.0797441e-15 -1.1241212e-14) triclinic box = (-3.1355738e-06 -3.1355738e-06 -3.1347876e-06) to (6.5863133 6.5863133 6.5846617) with tilt (-1.8972352e-14 6.0797441e-15 -1.1241212e-14) triclinic box = (-3.1355738e-06 -3.1355738e-06 -3.1355738e-06) to (6.5863133 6.5863133 6.5863133) with tilt (-1.8972352e-14 6.0797441e-15 -1.1241212e-14) triclinic box = (-3.1355738e-06 -3.1355738e-06 -3.1355738e-06) to (6.5863133 6.5863133 6.5863133) with tilt (-1.8977111e-14 6.0797441e-15 -1.1241212e-14) triclinic box = (-3.1355738e-06 -3.1355738e-06 -3.1355738e-06) to (6.5863133 6.5863133 6.5863133) with tilt (-1.8977111e-14 6.081269e-15 -1.1241212e-14) triclinic box = (-3.1355738e-06 -3.1355738e-06 -3.1355738e-06) to (6.5863133 6.5863133 6.5863133) with tilt (-1.8977111e-14 6.081269e-15 -1.1244032e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18169948 estimated absolute RMS force accuracy = 1.5962159e-05 estimated relative force accuracy = 1.1085106e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020470966 -11.187054 497808.58 497808.58 497808.58 0.015624031 0.0036913753 0.0070067184 -11.187054 497808.58 497808.58 497808.58 0.015624031 0.0036913753 0.0070067184 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31420 Ave neighs/atom = 1571 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1363601e-06 -3.1355738e-06 -3.1355738e-06) to (6.5879648 6.5863133 6.5863133) with tilt (-1.8977111e-14 6.081269e-15 -1.1244032e-14) triclinic box = (-3.1363601e-06 -3.1363601e-06 -3.1355738e-06) to (6.5879648 6.5879648 6.5863133) with tilt (-1.8977111e-14 6.081269e-15 -1.1244032e-14) triclinic box = (-3.1363601e-06 -3.1363601e-06 -3.1363601e-06) to (6.5879648 6.5879648 6.5879648) with tilt (-1.8977111e-14 6.081269e-15 -1.1244032e-14) triclinic box = (-3.1363601e-06 -3.1363601e-06 -3.1363601e-06) to (6.5879648 6.5879648 6.5879648) with tilt (-1.8981869e-14 6.081269e-15 -1.1244032e-14) triclinic box = (-3.1363601e-06 -3.1363601e-06 -3.1363601e-06) to (6.5879648 6.5879648 6.5879648) with tilt (-1.8981869e-14 6.0827939e-15 -1.1244032e-14) triclinic box = (-3.1363601e-06 -3.1363601e-06 -3.1363601e-06) to (6.5879648 6.5879648 6.5879648) with tilt (-1.8981869e-14 6.0827939e-15 -1.1246851e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1816969 estimated absolute RMS force accuracy = 1.5961041e-05 estimated relative force accuracy = 1.108433e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020547996 -11.18461 496791.12 496791.09 496791.08 0.0025962635 0.013492791 -0.011722813 -11.18461 496791.12 496791.09 496791.08 0.0025962635 0.013492791 -0.011722813 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31420 Ave neighs/atom = 1571 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1371463e-06 -3.1363601e-06 -3.1363601e-06) to (6.5896163 6.5879648 6.5879648) with tilt (-1.8981869e-14 6.0827939e-15 -1.1246851e-14) triclinic box = (-3.1371463e-06 -3.1371463e-06 -3.1363601e-06) to (6.5896163 6.5896163 6.5879648) with tilt (-1.8981869e-14 6.0827939e-15 -1.1246851e-14) triclinic box = (-3.1371463e-06 -3.1371463e-06 -3.1371463e-06) to (6.5896163 6.5896163 6.5896163) with tilt (-1.8981869e-14 6.0827939e-15 -1.1246851e-14) triclinic box = (-3.1371463e-06 -3.1371463e-06 -3.1371463e-06) to (6.5896163 6.5896163 6.5896163) with tilt (-1.8986628e-14 6.0827939e-15 -1.1246851e-14) triclinic box = (-3.1371463e-06 -3.1371463e-06 -3.1371463e-06) to (6.5896163 6.5896163 6.5896163) with tilt (-1.8986628e-14 6.0843188e-15 -1.1246851e-14) triclinic box = (-3.1371463e-06 -3.1371463e-06 -3.1371463e-06) to (6.5896163 6.5896163 6.5896163) with tilt (-1.8986628e-14 6.0843188e-15 -1.1249671e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18169431 estimated absolute RMS force accuracy = 1.5959925e-05 estimated relative force accuracy = 1.1083554e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020612487 -11.182184 495774.71 495774.68 495774.66 0.0042917725 0.014206199 0.012887591 -11.182184 495774.71 495774.68 495774.66 0.0042917725 0.014206199 0.012887591 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31420 ave 31420 max 31420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31420 Ave neighs/atom = 1571 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1379326e-06 -3.1371463e-06 -3.1371463e-06) to (6.5912679 6.5896163 6.5896163) with tilt (-1.8986628e-14 6.0843188e-15 -1.1249671e-14) triclinic box = (-3.1379326e-06 -3.1379326e-06 -3.1371463e-06) to (6.5912679 6.5912679 6.5896163) with tilt (-1.8986628e-14 6.0843188e-15 -1.1249671e-14) triclinic box = (-3.1379326e-06 -3.1379326e-06 -3.1379326e-06) to (6.5912679 6.5912679 6.5912679) with tilt (-1.8986628e-14 6.0843188e-15 -1.1249671e-14) triclinic box = (-3.1379326e-06 -3.1379326e-06 -3.1379326e-06) to (6.5912679 6.5912679 6.5912679) with tilt (-1.8991386e-14 6.0843188e-15 -1.1249671e-14) triclinic box = (-3.1379326e-06 -3.1379326e-06 -3.1379326e-06) to (6.5912679 6.5912679 6.5912679) with tilt (-1.8991386e-14 6.0858437e-15 -1.1249671e-14) triclinic box = (-3.1379326e-06 -3.1379326e-06 -3.1379326e-06) to (6.5912679 6.5912679 6.5912679) with tilt (-1.8991386e-14 6.0858437e-15 -1.125249e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18169172 estimated absolute RMS force accuracy = 1.595881e-05 estimated relative force accuracy = 1.108278e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020695477 -11.179753 494760.87 494760.86 494760.86 0.0045468805 0.017003698 0.00035946855 -11.179753 494760.87 494760.86 494760.86 0.0045468805 0.017003698 0.00035946855 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31276 ave 31276 max 31276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31276 Ave neighs/atom = 1563.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1387189e-06 -3.1379326e-06 -3.1379326e-06) to (6.5929194 6.5912679 6.5912679) with tilt (-1.8991386e-14 6.0858437e-15 -1.125249e-14) triclinic box = (-3.1387189e-06 -3.1387188e-06 -3.1379326e-06) to (6.5929194 6.5929194 6.5912679) with tilt (-1.8991386e-14 6.0858437e-15 -1.125249e-14) triclinic box = (-3.1387189e-06 -3.1387188e-06 -3.1387188e-06) to (6.5929194 6.5929194 6.5929194) with tilt (-1.8991386e-14 6.0858437e-15 -1.125249e-14) triclinic box = (-3.1387189e-06 -3.1387188e-06 -3.1387188e-06) to (6.5929194 6.5929194 6.5929194) with tilt (-1.8996145e-14 6.0858437e-15 -1.125249e-14) triclinic box = (-3.1387189e-06 -3.1387188e-06 -3.1387188e-06) to (6.5929194 6.5929194 6.5929194) with tilt (-1.8996145e-14 6.0873685e-15 -1.125249e-14) triclinic box = (-3.1387189e-06 -3.1387188e-06 -3.1387188e-06) to (6.5929194 6.5929194 6.5929194) with tilt (-1.8996145e-14 6.0873685e-15 -1.125531e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18168914 estimated absolute RMS force accuracy = 1.5957695e-05 estimated relative force accuracy = 1.1082006e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020756446 -11.177317 493749.67 493749.67 493749.66 0.020420931 0.0061567382 0.0049215954 -11.177317 493749.67 493749.67 493749.66 0.020420931 0.0061567382 0.0049215954 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31276 ave 31276 max 31276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31276 Ave neighs/atom = 1563.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1395051e-06 -3.1387188e-06 -3.1387188e-06) to (6.5945709 6.5929194 6.5929194) with tilt (-1.8996145e-14 6.0873685e-15 -1.125531e-14) triclinic box = (-3.1395051e-06 -3.1395051e-06 -3.1387188e-06) to (6.5945709 6.5945709 6.5929194) with tilt (-1.8996145e-14 6.0873685e-15 -1.125531e-14) triclinic box = (-3.1395051e-06 -3.1395051e-06 -3.1395051e-06) to (6.5945709 6.5945709 6.5945709) with tilt (-1.8996145e-14 6.0873685e-15 -1.125531e-14) triclinic box = (-3.1395051e-06 -3.1395051e-06 -3.1395051e-06) to (6.5945709 6.5945709 6.5945709) with tilt (-1.9000903e-14 6.0873685e-15 -1.125531e-14) triclinic box = (-3.1395051e-06 -3.1395051e-06 -3.1395051e-06) to (6.5945709 6.5945709 6.5945709) with tilt (-1.9000903e-14 6.0888934e-15 -1.125531e-14) triclinic box = (-3.1395051e-06 -3.1395051e-06 -3.1395051e-06) to (6.5945709 6.5945709 6.5945709) with tilt (-1.9000903e-14 6.0888934e-15 -1.1258129e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18168655 estimated absolute RMS force accuracy = 1.5956582e-05 estimated relative force accuracy = 1.1081233e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020816428 -11.174887 492740.01 492740 492739.99 0.0093200069 0.042345872 0.0090395705 -11.174887 492740.01 492740 492739.99 0.0093200069 0.042345872 0.0090395705 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31276 ave 31276 max 31276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31276 Ave neighs/atom = 1563.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1402914e-06 -3.1395051e-06 -3.1395051e-06) to (6.5962225 6.5945709 6.5945709) with tilt (-1.9000903e-14 6.0888934e-15 -1.1258129e-14) triclinic box = (-3.1402914e-06 -3.1402914e-06 -3.1395051e-06) to (6.5962225 6.5962225 6.5945709) with tilt (-1.9000903e-14 6.0888934e-15 -1.1258129e-14) triclinic box = (-3.1402914e-06 -3.1402914e-06 -3.1402913e-06) to (6.5962225 6.5962225 6.5962225) with tilt (-1.9000903e-14 6.0888934e-15 -1.1258129e-14) triclinic box = (-3.1402914e-06 -3.1402914e-06 -3.1402913e-06) to (6.5962225 6.5962225 6.5962225) with tilt (-1.9005662e-14 6.0888934e-15 -1.1258129e-14) triclinic box = (-3.1402914e-06 -3.1402914e-06 -3.1402913e-06) to (6.5962225 6.5962225 6.5962225) with tilt (-1.9005662e-14 6.0904183e-15 -1.1258129e-14) triclinic box = (-3.1402914e-06 -3.1402914e-06 -3.1402913e-06) to (6.5962225 6.5962225 6.5962225) with tilt (-1.9005662e-14 6.0904183e-15 -1.1260949e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18168397 estimated absolute RMS force accuracy = 1.595547e-05 estimated relative force accuracy = 1.1080461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020909007 -11.172461 491732.28 491732.26 491732.27 -0.0013932222 0.017078571 -0.0038929016 -11.172461 491732.28 491732.26 491732.27 -0.0013932222 0.017078571 -0.0038929016 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1410776e-06 -3.1402914e-06 -3.1402913e-06) to (6.597874 6.5962225 6.5962225) with tilt (-1.9005662e-14 6.0904183e-15 -1.1260949e-14) triclinic box = (-3.1410776e-06 -3.1410776e-06 -3.1402913e-06) to (6.597874 6.597874 6.5962225) with tilt (-1.9005662e-14 6.0904183e-15 -1.1260949e-14) triclinic box = (-3.1410776e-06 -3.1410776e-06 -3.1410776e-06) to (6.597874 6.597874 6.597874) with tilt (-1.9005662e-14 6.0904183e-15 -1.1260949e-14) triclinic box = (-3.1410776e-06 -3.1410776e-06 -3.1410776e-06) to (6.597874 6.597874 6.597874) with tilt (-1.901042e-14 6.0904183e-15 -1.1260949e-14) triclinic box = (-3.1410776e-06 -3.1410776e-06 -3.1410776e-06) to (6.597874 6.597874 6.597874) with tilt (-1.901042e-14 6.0919432e-15 -1.1260949e-14) triclinic box = (-3.1410776e-06 -3.1410776e-06 -3.1410776e-06) to (6.597874 6.597874 6.597874) with tilt (-1.901042e-14 6.0919432e-15 -1.1263768e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18168139 estimated absolute RMS force accuracy = 1.5954359e-05 estimated relative force accuracy = 1.1079689e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0020977889 -11.17002 490729.84 490729.82 490729.82 0.00071512483 0.0093973417 0.0029483802 -11.17002 490729.84 490729.82 490729.82 0.00071512483 0.0093973417 0.0029483802 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1418639e-06 -3.1410776e-06 -3.1410776e-06) to (6.5995255 6.597874 6.597874) with tilt (-1.901042e-14 6.0919432e-15 -1.1263768e-14) triclinic box = (-3.1418639e-06 -3.1418639e-06 -3.1410776e-06) to (6.5995255 6.5995255 6.597874) with tilt (-1.901042e-14 6.0919432e-15 -1.1263768e-14) triclinic box = (-3.1418639e-06 -3.1418639e-06 -3.1418638e-06) to (6.5995255 6.5995255 6.5995255) with tilt (-1.901042e-14 6.0919432e-15 -1.1263768e-14) triclinic box = (-3.1418639e-06 -3.1418639e-06 -3.1418638e-06) to (6.5995255 6.5995255 6.5995255) with tilt (-1.9015179e-14 6.0919432e-15 -1.1263768e-14) triclinic box = (-3.1418639e-06 -3.1418639e-06 -3.1418638e-06) to (6.5995255 6.5995255 6.5995255) with tilt (-1.9015179e-14 6.0934681e-15 -1.1263768e-14) triclinic box = (-3.1418639e-06 -3.1418639e-06 -3.1418638e-06) to (6.5995255 6.5995255 6.5995255) with tilt (-1.9015179e-14 6.0934681e-15 -1.1266588e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1816788 estimated absolute RMS force accuracy = 1.5953249e-05 estimated relative force accuracy = 1.1078918e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021033124 -11.167596 489726.62 489726.62 489726.63 0.0018822894 0.010731018 0.0026801504 -11.167596 489726.62 489726.62 489726.63 0.0018822894 0.010731018 0.0026801504 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1426501e-06 -3.1418639e-06 -3.1418638e-06) to (6.6011771 6.5995255 6.5995255) with tilt (-1.9015179e-14 6.0934681e-15 -1.1266588e-14) triclinic box = (-3.1426501e-06 -3.1426501e-06 -3.1418638e-06) to (6.6011771 6.6011771 6.5995255) with tilt (-1.9015179e-14 6.0934681e-15 -1.1266588e-14) triclinic box = (-3.1426501e-06 -3.1426501e-06 -3.1426501e-06) to (6.6011771 6.6011771 6.6011771) with tilt (-1.9015179e-14 6.0934681e-15 -1.1266588e-14) triclinic box = (-3.1426501e-06 -3.1426501e-06 -3.1426501e-06) to (6.6011771 6.6011771 6.6011771) with tilt (-1.9019938e-14 6.0934681e-15 -1.1266588e-14) triclinic box = (-3.1426501e-06 -3.1426501e-06 -3.1426501e-06) to (6.6011771 6.6011771 6.6011771) with tilt (-1.9019938e-14 6.094993e-15 -1.1266588e-14) triclinic box = (-3.1426501e-06 -3.1426501e-06 -3.1426501e-06) to (6.6011771 6.6011771 6.6011771) with tilt (-1.9019938e-14 6.094993e-15 -1.1269407e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18167622 estimated absolute RMS force accuracy = 1.595214e-05 estimated relative force accuracy = 1.1078148e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021122889 -11.165169 488724.94 488724.91 488724.89 -0.012025573 0.0032875071 -0.00049023806 -11.165169 488724.94 488724.91 488724.89 -0.012025573 0.0032875071 -0.00049023806 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1434364e-06 -3.1426501e-06 -3.1426501e-06) to (6.6028286 6.6011771 6.6011771) with tilt (-1.9019938e-14 6.094993e-15 -1.1269407e-14) triclinic box = (-3.1434364e-06 -3.1434364e-06 -3.1426501e-06) to (6.6028286 6.6028286 6.6011771) with tilt (-1.9019938e-14 6.094993e-15 -1.1269407e-14) triclinic box = (-3.1434364e-06 -3.1434364e-06 -3.1434364e-06) to (6.6028286 6.6028286 6.6028286) with tilt (-1.9019938e-14 6.094993e-15 -1.1269407e-14) triclinic box = (-3.1434364e-06 -3.1434364e-06 -3.1434364e-06) to (6.6028286 6.6028286 6.6028286) with tilt (-1.9024696e-14 6.094993e-15 -1.1269407e-14) triclinic box = (-3.1434364e-06 -3.1434364e-06 -3.1434364e-06) to (6.6028286 6.6028286 6.6028286) with tilt (-1.9024696e-14 6.0965179e-15 -1.1269407e-14) triclinic box = (-3.1434364e-06 -3.1434364e-06 -3.1434364e-06) to (6.6028286 6.6028286 6.6028286) with tilt (-1.9024696e-14 6.0965179e-15 -1.1272226e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18167364 estimated absolute RMS force accuracy = 1.5951032e-05 estimated relative force accuracy = 1.1077379e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.002119434 -11.162732 487726.92 487726.92 487726.91 0.019584578 0.0046291106 -0.014738588 -11.162732 487726.92 487726.92 487726.91 0.019584578 0.0046291106 -0.014738588 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1442226e-06 -3.1434364e-06 -3.1434364e-06) to (6.6044801 6.6028286 6.6028286) with tilt (-1.9024696e-14 6.0965179e-15 -1.1272226e-14) triclinic box = (-3.1442226e-06 -3.1442226e-06 -3.1434364e-06) to (6.6044801 6.6044801 6.6028286) with tilt (-1.9024696e-14 6.0965179e-15 -1.1272226e-14) triclinic box = (-3.1442226e-06 -3.1442226e-06 -3.1442226e-06) to (6.6044801 6.6044801 6.6044801) with tilt (-1.9024696e-14 6.0965179e-15 -1.1272226e-14) triclinic box = (-3.1442226e-06 -3.1442226e-06 -3.1442226e-06) to (6.6044801 6.6044801 6.6044801) with tilt (-1.9029455e-14 6.0965179e-15 -1.1272226e-14) triclinic box = (-3.1442226e-06 -3.1442226e-06 -3.1442226e-06) to (6.6044801 6.6044801 6.6044801) with tilt (-1.9029455e-14 6.0980428e-15 -1.1272226e-14) triclinic box = (-3.1442226e-06 -3.1442226e-06 -3.1442226e-06) to (6.6044801 6.6044801 6.6044801) with tilt (-1.9029455e-14 6.0980428e-15 -1.1275046e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18167106 estimated absolute RMS force accuracy = 1.5949925e-05 estimated relative force accuracy = 1.107661e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021250623 -11.160313 486729.6 486729.58 486729.6 0.016727595 0.0072702848 -0.0089142889 -11.160313 486729.6 486729.58 486729.6 0.016727595 0.0072702848 -0.0089142889 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1450089e-06 -3.1442226e-06 -3.1442226e-06) to (6.6061317 6.6044801 6.6044801) with tilt (-1.9029455e-14 6.0980428e-15 -1.1275046e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1442226e-06) to (6.6061317 6.6061317 6.6044801) with tilt (-1.9029455e-14 6.0980428e-15 -1.1275046e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9029455e-14 6.0980428e-15 -1.1275046e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0980428e-15 -1.1275046e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1275046e-14) triclinic box = (-3.1450089e-06 -3.1450089e-06 -3.1450089e-06) to (6.6061317 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166848 estimated absolute RMS force accuracy = 1.5948819e-05 estimated relative force accuracy = 1.1075842e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021330825 -11.157881 485735.14 485735.15 485735.12 0.015184513 0.042516879 0.016434513 -11.157881 485735.14 485735.15 485735.12 0.015184513 0.042516879 0.016434513 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1457951e-06 -3.1450089e-06 -3.1450089e-06) to (6.6077832 6.6061317 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1457951e-06 -3.1457951e-06 -3.1450089e-06) to (6.6077832 6.6077832 6.6061317) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1457951e-06 -3.1457951e-06 -3.1457951e-06) to (6.6077832 6.6077832 6.6077832) with tilt (-1.9034213e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1457951e-06 -3.1457951e-06 -3.1457951e-06) to (6.6077832 6.6077832 6.6077832) with tilt (-1.9038972e-14 6.0995677e-15 -1.1277865e-14) triclinic box = (-3.1457951e-06 -3.1457951e-06 -3.1457951e-06) to (6.6077832 6.6077832 6.6077832) with tilt (-1.9038972e-14 6.1010926e-15 -1.1277865e-14) triclinic box = (-3.1457951e-06 -3.1457951e-06 -3.1457951e-06) to (6.6077832 6.6077832 6.6077832) with tilt (-1.9038972e-14 6.1010926e-15 -1.1280685e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1816659 estimated absolute RMS force accuracy = 1.5947714e-05 estimated relative force accuracy = 1.1075074e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.002139745 -11.155455 484742.26 484742.25 484742.25 0.020678938 0.002474507 -0.0025173377 -11.155455 484742.26 484742.25 484742.25 0.020678938 0.002474507 -0.0025173377 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31180 ave 31180 max 31180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31180 Ave neighs/atom = 1559 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1465814e-06 -3.1457951e-06 -3.1457951e-06) to (6.6094347 6.6077832 6.6077832) with tilt (-1.9038972e-14 6.1010926e-15 -1.1280685e-14) triclinic box = (-3.1465814e-06 -3.1465814e-06 -3.1457951e-06) to (6.6094347 6.6094347 6.6077832) with tilt (-1.9038972e-14 6.1010926e-15 -1.1280685e-14) triclinic box = (-3.1465814e-06 -3.1465814e-06 -3.1465814e-06) to (6.6094347 6.6094347 6.6094347) with tilt (-1.9038972e-14 6.1010926e-15 -1.1280685e-14) triclinic box = (-3.1465814e-06 -3.1465814e-06 -3.1465814e-06) to (6.6094347 6.6094347 6.6094347) with tilt (-1.904373e-14 6.1010926e-15 -1.1280685e-14) triclinic box = (-3.1465814e-06 -3.1465814e-06 -3.1465814e-06) to (6.6094347 6.6094347 6.6094347) with tilt (-1.904373e-14 6.1026175e-15 -1.1280685e-14) triclinic box = (-3.1465814e-06 -3.1465814e-06 -3.1465814e-06) to (6.6094347 6.6094347 6.6094347) with tilt (-1.904373e-14 6.1026175e-15 -1.1283504e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166332 estimated absolute RMS force accuracy = 1.594661e-05 estimated relative force accuracy = 1.1074308e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021472152 -11.15303 483751.77 483751.72 483751.74 0.015445458 0.00037992504 0.017038298 -11.15303 483751.77 483751.72 483751.74 0.015445458 0.00037992504 0.017038298 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31132 ave 31132 max 31132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31132 Ave neighs/atom = 1556.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1473676e-06 -3.1465814e-06 -3.1465814e-06) to (6.6110863 6.6094347 6.6094347) with tilt (-1.904373e-14 6.1026175e-15 -1.1283504e-14) triclinic box = (-3.1473676e-06 -3.1473676e-06 -3.1465814e-06) to (6.6110863 6.6110863 6.6094347) with tilt (-1.904373e-14 6.1026175e-15 -1.1283504e-14) triclinic box = (-3.1473676e-06 -3.1473676e-06 -3.1473676e-06) to (6.6110863 6.6110863 6.6110863) with tilt (-1.904373e-14 6.1026175e-15 -1.1283504e-14) triclinic box = (-3.1473676e-06 -3.1473676e-06 -3.1473676e-06) to (6.6110863 6.6110863 6.6110863) with tilt (-1.9048489e-14 6.1026175e-15 -1.1283504e-14) triclinic box = (-3.1473676e-06 -3.1473676e-06 -3.1473676e-06) to (6.6110863 6.6110863 6.6110863) with tilt (-1.9048489e-14 6.1041424e-15 -1.1283504e-14) triclinic box = (-3.1473676e-06 -3.1473676e-06 -3.1473676e-06) to (6.6110863 6.6110863 6.6110863) with tilt (-1.9048489e-14 6.1041424e-15 -1.1286324e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166074 estimated absolute RMS force accuracy = 1.5945507e-05 estimated relative force accuracy = 1.1073542e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021531401 -11.150597 482764.05 482764.02 482764 0.01334791 0.018499518 0.0092863133 -11.150597 482764.05 482764.02 482764 0.01334791 0.018499518 0.0092863133 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1481539e-06 -3.1473676e-06 -3.1473676e-06) to (6.6127378 6.6110863 6.6110863) with tilt (-1.9048489e-14 6.1041424e-15 -1.1286324e-14) triclinic box = (-3.1481539e-06 -3.1481539e-06 -3.1473676e-06) to (6.6127378 6.6127378 6.6110863) with tilt (-1.9048489e-14 6.1041424e-15 -1.1286324e-14) triclinic box = (-3.1481539e-06 -3.1481539e-06 -3.1481539e-06) to (6.6127378 6.6127378 6.6127378) with tilt (-1.9048489e-14 6.1041424e-15 -1.1286324e-14) triclinic box = (-3.1481539e-06 -3.1481539e-06 -3.1481539e-06) to (6.6127378 6.6127378 6.6127378) with tilt (-1.9053247e-14 6.1041424e-15 -1.1286324e-14) triclinic box = (-3.1481539e-06 -3.1481539e-06 -3.1481539e-06) to (6.6127378 6.6127378 6.6127378) with tilt (-1.9053247e-14 6.1056673e-15 -1.1286324e-14) triclinic box = (-3.1481539e-06 -3.1481539e-06 -3.1481539e-06) to (6.6127378 6.6127378 6.6127378) with tilt (-1.9053247e-14 6.1056673e-15 -1.1289143e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18165816 estimated absolute RMS force accuracy = 1.5944405e-05 estimated relative force accuracy = 1.1072777e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.002160369 -11.148175 481777.45 481777.43 481777.44 -0.00012734031 0.017436531 -0.004238324 -11.148175 481777.45 481777.43 481777.44 -0.00012734031 0.017436531 -0.004238324 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1489401e-06 -3.1481539e-06 -3.1481539e-06) to (6.6143893 6.6127378 6.6127378) with tilt (-1.9053247e-14 6.1056673e-15 -1.1289143e-14) triclinic box = (-3.1489401e-06 -3.1489401e-06 -3.1481539e-06) to (6.6143893 6.6143893 6.6127378) with tilt (-1.9053247e-14 6.1056673e-15 -1.1289143e-14) triclinic box = (-3.1489401e-06 -3.1489401e-06 -3.1489401e-06) to (6.6143893 6.6143893 6.6143893) with tilt (-1.9053247e-14 6.1056673e-15 -1.1289143e-14) triclinic box = (-3.1489401e-06 -3.1489401e-06 -3.1489401e-06) to (6.6143893 6.6143893 6.6143893) with tilt (-1.9058006e-14 6.1056673e-15 -1.1289143e-14) triclinic box = (-3.1489401e-06 -3.1489401e-06 -3.1489401e-06) to (6.6143893 6.6143893 6.6143893) with tilt (-1.9058006e-14 6.1071921e-15 -1.1289143e-14) triclinic box = (-3.1489401e-06 -3.1489401e-06 -3.1489401e-06) to (6.6143893 6.6143893 6.6143893) with tilt (-1.9058006e-14 6.1071921e-15 -1.1291963e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18165558 estimated absolute RMS force accuracy = 1.5943304e-05 estimated relative force accuracy = 1.1072012e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021681925 -11.145755 480792.48 480792.46 480792.45 0.0074526175 0.0041986097 -0.012015094 -11.145755 480792.48 480792.46 480792.45 0.0074526175 0.0041986097 -0.012015094 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1497264e-06 -3.1489401e-06 -3.1489401e-06) to (6.6160408 6.6143893 6.6143893) with tilt (-1.9058006e-14 6.1071921e-15 -1.1291963e-14) triclinic box = (-3.1497264e-06 -3.1497264e-06 -3.1489401e-06) to (6.6160408 6.6160408 6.6143893) with tilt (-1.9058006e-14 6.1071921e-15 -1.1291963e-14) triclinic box = (-3.1497264e-06 -3.1497264e-06 -3.1497264e-06) to (6.6160408 6.6160408 6.6160408) with tilt (-1.9058006e-14 6.1071921e-15 -1.1291963e-14) triclinic box = (-3.1497264e-06 -3.1497264e-06 -3.1497264e-06) to (6.6160408 6.6160408 6.6160408) with tilt (-1.9062765e-14 6.1071921e-15 -1.1291963e-14) triclinic box = (-3.1497264e-06 -3.1497264e-06 -3.1497264e-06) to (6.6160408 6.6160408 6.6160408) with tilt (-1.9062765e-14 6.108717e-15 -1.1291963e-14) triclinic box = (-3.1497264e-06 -3.1497264e-06 -3.1497264e-06) to (6.6160408 6.6160408 6.6160408) with tilt (-1.9062765e-14 6.108717e-15 -1.1294782e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18165301 estimated absolute RMS force accuracy = 1.5942205e-05 estimated relative force accuracy = 1.1071248e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021743139 -11.143315 479813.61 479813.58 479813.59 -0.00051519154 -0.0053709275 -0.0050837247 -11.143315 479813.61 479813.58 479813.59 -0.00051519154 -0.0053709275 -0.0050837247 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1505126e-06 -3.1497264e-06 -3.1497264e-06) to (6.6176924 6.6160408 6.6160408) with tilt (-1.9062765e-14 6.108717e-15 -1.1294782e-14) triclinic box = (-3.1505126e-06 -3.1505126e-06 -3.1497264e-06) to (6.6176924 6.6176924 6.6160408) with tilt (-1.9062765e-14 6.108717e-15 -1.1294782e-14) triclinic box = (-3.1505126e-06 -3.1505126e-06 -3.1505126e-06) to (6.6176924 6.6176924 6.6176924) with tilt (-1.9062765e-14 6.108717e-15 -1.1294782e-14) triclinic box = (-3.1505126e-06 -3.1505126e-06 -3.1505126e-06) to (6.6176924 6.6176924 6.6176924) with tilt (-1.9067523e-14 6.108717e-15 -1.1294782e-14) triclinic box = (-3.1505126e-06 -3.1505126e-06 -3.1505126e-06) to (6.6176924 6.6176924 6.6176924) with tilt (-1.9067523e-14 6.1102419e-15 -1.1294782e-14) triclinic box = (-3.1505126e-06 -3.1505126e-06 -3.1505126e-06) to (6.6176924 6.6176924 6.6176924) with tilt (-1.9067523e-14 6.1102419e-15 -1.1297602e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18165043 estimated absolute RMS force accuracy = 1.5941106e-05 estimated relative force accuracy = 1.1070485e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021803739 -11.140903 478832.8 478832.8 478832.76 0.0076581508 0.0120191 -0.0055541771 -11.140903 478832.8 478832.8 478832.76 0.0076581508 0.0120191 -0.0055541771 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1512989e-06 -3.1505126e-06 -3.1505126e-06) to (6.6193439 6.6176924 6.6176924) with tilt (-1.9067523e-14 6.1102419e-15 -1.1297602e-14) triclinic box = (-3.1512989e-06 -3.1512989e-06 -3.1505126e-06) to (6.6193439 6.6193439 6.6176924) with tilt (-1.9067523e-14 6.1102419e-15 -1.1297602e-14) triclinic box = (-3.1512989e-06 -3.1512989e-06 -3.1512989e-06) to (6.6193439 6.6193439 6.6193439) with tilt (-1.9067523e-14 6.1102419e-15 -1.1297602e-14) triclinic box = (-3.1512989e-06 -3.1512989e-06 -3.1512989e-06) to (6.6193439 6.6193439 6.6193439) with tilt (-1.9072282e-14 6.1102419e-15 -1.1297602e-14) triclinic box = (-3.1512989e-06 -3.1512989e-06 -3.1512989e-06) to (6.6193439 6.6193439 6.6193439) with tilt (-1.9072282e-14 6.1117668e-15 -1.1297602e-14) triclinic box = (-3.1512989e-06 -3.1512989e-06 -3.1512989e-06) to (6.6193439 6.6193439 6.6193439) with tilt (-1.9072282e-14 6.1117668e-15 -1.1300421e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18164785 estimated absolute RMS force accuracy = 1.5940008e-05 estimated relative force accuracy = 1.1069723e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021887841 -11.138476 477854.74 477854.71 477854.74 0.016920553 0.012234881 -0.010257577 -11.138476 477854.74 477854.71 477854.74 0.016920553 0.012234881 -0.010257577 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1520851e-06 -3.1512989e-06 -3.1512989e-06) to (6.6209954 6.6193439 6.6193439) with tilt (-1.9072282e-14 6.1117668e-15 -1.1300421e-14) triclinic box = (-3.1520851e-06 -3.1520851e-06 -3.1512989e-06) to (6.6209954 6.6209954 6.6193439) with tilt (-1.9072282e-14 6.1117668e-15 -1.1300421e-14) triclinic box = (-3.1520851e-06 -3.1520851e-06 -3.1520851e-06) to (6.6209954 6.6209954 6.6209954) with tilt (-1.9072282e-14 6.1117668e-15 -1.1300421e-14) triclinic box = (-3.1520851e-06 -3.1520851e-06 -3.1520851e-06) to (6.6209954 6.6209954 6.6209954) with tilt (-1.907704e-14 6.1117668e-15 -1.1300421e-14) triclinic box = (-3.1520851e-06 -3.1520851e-06 -3.1520851e-06) to (6.6209954 6.6209954 6.6209954) with tilt (-1.907704e-14 6.1132917e-15 -1.1300421e-14) triclinic box = (-3.1520851e-06 -3.1520851e-06 -3.1520851e-06) to (6.6209954 6.6209954 6.6209954) with tilt (-1.907704e-14 6.1132917e-15 -1.1303241e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18164528 estimated absolute RMS force accuracy = 1.5938911e-05 estimated relative force accuracy = 1.1068961e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021952115 -11.136048 476879.05 476879.04 476879.06 0.0076361103 -0.0018308481 0.010929602 -11.136048 476879.05 476879.04 476879.06 0.0076361103 -0.0018308481 0.010929602 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1528714e-06 -3.1520851e-06 -3.1520851e-06) to (6.622647 6.6209954 6.6209954) with tilt (-1.907704e-14 6.1132917e-15 -1.1303241e-14) triclinic box = (-3.1528714e-06 -3.1528714e-06 -3.1520851e-06) to (6.622647 6.622647 6.6209954) with tilt (-1.907704e-14 6.1132917e-15 -1.1303241e-14) triclinic box = (-3.1528714e-06 -3.1528714e-06 -3.1528714e-06) to (6.622647 6.622647 6.622647) with tilt (-1.907704e-14 6.1132917e-15 -1.1303241e-14) triclinic box = (-3.1528714e-06 -3.1528714e-06 -3.1528714e-06) to (6.622647 6.622647 6.622647) with tilt (-1.9081799e-14 6.1132917e-15 -1.1303241e-14) triclinic box = (-3.1528714e-06 -3.1528714e-06 -3.1528714e-06) to (6.622647 6.622647 6.622647) with tilt (-1.9081799e-14 6.1148166e-15 -1.1303241e-14) triclinic box = (-3.1528714e-06 -3.1528714e-06 -3.1528714e-06) to (6.622647 6.622647 6.622647) with tilt (-1.9081799e-14 6.1148166e-15 -1.130606e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1816427 estimated absolute RMS force accuracy = 1.5937816e-05 estimated relative force accuracy = 1.10682e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0021999352 -11.133624 475904.52 475904.54 475904.54 -0.00023439019 0.0056863969 0.017758045 -11.133624 475904.52 475904.54 475904.54 -0.00023439019 0.0056863969 0.017758045 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1536576e-06 -3.1528714e-06 -3.1528714e-06) to (6.6242985 6.622647 6.622647) with tilt (-1.9081799e-14 6.1148166e-15 -1.130606e-14) triclinic box = (-3.1536576e-06 -3.1536576e-06 -3.1528714e-06) to (6.6242985 6.6242985 6.622647) with tilt (-1.9081799e-14 6.1148166e-15 -1.130606e-14) triclinic box = (-3.1536576e-06 -3.1536576e-06 -3.1536576e-06) to (6.6242985 6.6242985 6.6242985) with tilt (-1.9081799e-14 6.1148166e-15 -1.130606e-14) triclinic box = (-3.1536576e-06 -3.1536576e-06 -3.1536576e-06) to (6.6242985 6.6242985 6.6242985) with tilt (-1.9086557e-14 6.1148166e-15 -1.130606e-14) triclinic box = (-3.1536576e-06 -3.1536576e-06 -3.1536576e-06) to (6.6242985 6.6242985 6.6242985) with tilt (-1.9086557e-14 6.1163415e-15 -1.130606e-14) triclinic box = (-3.1536576e-06 -3.1536576e-06 -3.1536576e-06) to (6.6242985 6.6242985 6.6242985) with tilt (-1.9086557e-14 6.1163415e-15 -1.130888e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18164013 estimated absolute RMS force accuracy = 1.5936721e-05 estimated relative force accuracy = 1.106744e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0022081604 -11.13121 474932.1 474932.1 474932.05 0.013692259 0.018313386 -0.0087395515 -11.13121 474932.1 474932.1 474932.05 0.013692259 0.018313386 -0.0087395515 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31036 ave 31036 max 31036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31036 Ave neighs/atom = 1551.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1544439e-06 -3.1536576e-06 -3.1536576e-06) to (6.62595 6.6242985 6.6242985) with tilt (-1.9086557e-14 6.1163415e-15 -1.130888e-14) triclinic box = (-3.1544439e-06 -3.1544439e-06 -3.1536576e-06) to (6.62595 6.62595 6.6242985) with tilt (-1.9086557e-14 6.1163415e-15 -1.130888e-14) triclinic box = (-3.1544439e-06 -3.1544439e-06 -3.1544439e-06) to (6.62595 6.62595 6.62595) with tilt (-1.9086557e-14 6.1163415e-15 -1.130888e-14) triclinic box = (-3.1544439e-06 -3.1544439e-06 -3.1544439e-06) to (6.62595 6.62595 6.62595) with tilt (-1.9091316e-14 6.1163415e-15 -1.130888e-14) triclinic box = (-3.1544439e-06 -3.1544439e-06 -3.1544439e-06) to (6.62595 6.62595 6.62595) with tilt (-1.9091316e-14 6.1178664e-15 -1.130888e-14) triclinic box = (-3.1544439e-06 -3.1544439e-06 -3.1544439e-06) to (6.62595 6.62595 6.62595) with tilt (-1.9091316e-14 6.1178664e-15 -1.1311699e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18163756 estimated absolute RMS force accuracy = 1.5935627e-05 estimated relative force accuracy = 1.1066681e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0022141165 -11.128783 473962.69 473962.7 473962.68 0.018141226 0.031401917 0.010868419 -11.128783 473962.69 473962.7 473962.68 0.018141226 0.031401917 0.010868419 Loop time of 6.41e-07 on 1 procs for 0 steps with 20 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30940 ave 30940 max 30940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30940 Ave neighs/atom = 1547 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1552302e-06 -3.1544439e-06 -3.1544439e-06) to (6.6276016 6.62595 6.62595) with tilt (-1.9091316e-14 6.1178664e-15 -1.1311699e-14) triclinic box = (-3.1552302e-06 -3.1552301e-06 -3.1544439e-06) to (6.6276016 6.6276016 6.62595) with tilt (-1.9091316e-14 6.1178664e-15 -1.1311699e-14) triclinic box = (-3.1552302e-06 -3.1552301e-06 -3.1552301e-06) to (6.6276016 6.6276016 6.6276016) with tilt (-1.9091316e-14 6.1178664e-15 -1.1311699e-14) triclinic box = (-3.1552302e-06 -3.1552301e-06 -3.1552301e-06) to (6.6276016 6.6276016 6.6276016) with tilt (-1.9096074e-14 6.1178664e-15 -1.1311699e-14) triclinic box = (-3.1552302e-06 -3.1552301e-06 -3.1552301e-06) to (6.6276016 6.6276016 6.6276016) with tilt (-1.9096074e-14 6.1193913e-15 -1.1311699e-14) triclinic box = (-3.1552302e-06 -3.1552301e-06 -3.1552301e-06) to (6.6276016 6.6276016 6.6276016) with tilt (-1.9096074e-14 6.1193913e-15 -1.1314518e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18163499 estimated absolute RMS force accuracy = 1.5934534e-05 estimated relative force accuracy = 1.1065922e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0022211415 -11.126355 472995.4 472995.35 472995.36 0.0066923599 0.010338152 -0.0002303965 -11.126355 472995.4 472995.35 472995.36 0.0066923599 0.010338152 -0.0002303965 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30940 ave 30940 max 30940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30940 Ave neighs/atom = 1547 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1560164e-06 -3.1552301e-06 -3.1552301e-06) to (6.6292531 6.6276016 6.6276016) with tilt (-1.9096074e-14 6.1193913e-15 -1.1314518e-14) triclinic box = (-3.1560164e-06 -3.1560164e-06 -3.1552301e-06) to (6.6292531 6.6292531 6.6276016) with tilt (-1.9096074e-14 6.1193913e-15 -1.1314518e-14) triclinic box = (-3.1560164e-06 -3.1560164e-06 -3.1560164e-06) to (6.6292531 6.6292531 6.6292531) with tilt (-1.9096074e-14 6.1193913e-15 -1.1314518e-14) triclinic box = (-3.1560164e-06 -3.1560164e-06 -3.1560164e-06) to (6.6292531 6.6292531 6.6292531) with tilt (-1.9100833e-14 6.1193913e-15 -1.1314518e-14) triclinic box = (-3.1560164e-06 -3.1560164e-06 -3.1560164e-06) to (6.6292531 6.6292531 6.6292531) with tilt (-1.9100833e-14 6.1209162e-15 -1.1314518e-14) triclinic box = (-3.1560164e-06 -3.1560164e-06 -3.1560164e-06) to (6.6292531 6.6292531 6.6292531) with tilt (-1.9100833e-14 6.1209162e-15 -1.1317338e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18163241 estimated absolute RMS force accuracy = 1.5933443e-05 estimated relative force accuracy = 1.1065164e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0022285278 -11.123942 472029.12 472029.17 472029.13 0.019874865 0.036991505 -0.0055558395 -11.123942 472029.12 472029.17 472029.13 0.019874865 0.036991505 -0.0055558395 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30940 ave 30940 max 30940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30940 Ave neighs/atom = 1547 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1568027e-06 -3.1560164e-06 -3.1560164e-06) to (6.6309046 6.6292531 6.6292531) with tilt (-1.9100833e-14 6.1209162e-15 -1.1317338e-14) triclinic box = (-3.1568027e-06 -3.1568027e-06 -3.1560164e-06) to (6.6309046 6.6309046 6.6292531) with tilt (-1.9100833e-14 6.1209162e-15 -1.1317338e-14) triclinic box = (-3.1568027e-06 -3.1568027e-06 -3.1568026e-06) to (6.6309046 6.6309046 6.6309046) with tilt (-1.9100833e-14 6.1209162e-15 -1.1317338e-14) triclinic box = (-3.1568027e-06 -3.1568027e-06 -3.1568026e-06) to (6.6309046 6.6309046 6.6309046) with tilt (-1.9105592e-14 6.1209162e-15 -1.1317338e-14) triclinic box = (-3.1568027e-06 -3.1568027e-06 -3.1568026e-06) to (6.6309046 6.6309046 6.6309046) with tilt (-1.9105592e-14 6.1224411e-15 -1.1317338e-14) triclinic box = (-3.1568027e-06 -3.1568027e-06 -3.1568026e-06) to (6.6309046 6.6309046 6.6309046) with tilt (-1.9105592e-14 6.1224411e-15 -1.1320157e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18162984 estimated absolute RMS force accuracy = 1.5932352e-05 estimated relative force accuracy = 1.1064406e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.002235629 -11.12152 471065.65 471065.63 471065.65 0.0013676257 0.033005336 -0.013643662 -11.12152 471065.65 471065.63 471065.65 0.0013676257 0.033005336 -0.013643662 Loop time of 5.92e-07 on 1 procs for 0 steps with 20 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30892 ave 30892 max 30892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30892 Ave neighs/atom = 1544.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1575889e-06 -3.1568027e-06 -3.1568026e-06) to (6.6325562 6.6309046 6.6309046) with tilt (-1.9105592e-14 6.1224411e-15 -1.1320157e-14) triclinic box = (-3.1575889e-06 -3.1575889e-06 -3.1568026e-06) to (6.6325562 6.6325562 6.6309046) with tilt (-1.9105592e-14 6.1224411e-15 -1.1320157e-14) triclinic box = (-3.1575889e-06 -3.1575889e-06 -3.1575889e-06) to (6.6325562 6.6325562 6.6325562) with tilt (-1.9105592e-14 6.1224411e-15 -1.1320157e-14) triclinic box = (-3.1575889e-06 -3.1575889e-06 -3.1575889e-06) to (6.6325562 6.6325562 6.6325562) with tilt (-1.911035e-14 6.1224411e-15 -1.1320157e-14) triclinic box = (-3.1575889e-06 -3.1575889e-06 -3.1575889e-06) to (6.6325562 6.6325562 6.6325562) with tilt (-1.911035e-14 6.123966e-15 -1.1320157e-14) triclinic box = (-3.1575889e-06 -3.1575889e-06 -3.1575889e-06) to (6.6325562 6.6325562 6.6325562) with tilt (-1.911035e-14 6.123966e-15 -1.1322977e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18162727 estimated absolute RMS force accuracy = 1.5931263e-05 estimated relative force accuracy = 1.1063649e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0022417359 -11.119099 470103.91 470103.91 470103.91 0.0029416371 -0.0015135304 0.0092255776 -11.119099 470103.91 470103.91 470103.91 0.0029416371 -0.0015135304 0.0092255776 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30892 ave 30892 max 30892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30892 Ave neighs/atom = 1544.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1583752e-06 -3.1575889e-06 -3.1575889e-06) to (6.6342077 6.6325562 6.6325562) with tilt (-1.911035e-14 6.123966e-15 -1.1322977e-14) triclinic box = (-3.1583752e-06 -3.1583752e-06 -3.1575889e-06) to (6.6342077 6.6342077 6.6325562) with tilt (-1.911035e-14 6.123966e-15 -1.1322977e-14) triclinic box = (-3.1583752e-06 -3.1583752e-06 -3.1583751e-06) to (6.6342077 6.6342077 6.6342077) with tilt (-1.911035e-14 6.123966e-15 -1.1322977e-14) triclinic box = (-3.1583752e-06 -3.1583752e-06 -3.1583751e-06) to (6.6342077 6.6342077 6.6342077) with tilt (-1.9115109e-14 6.123966e-15 -1.1322977e-14) triclinic box = (-3.1583752e-06 -3.1583752e-06 -3.1583751e-06) to (6.6342077 6.6342077 6.6342077) with tilt (-1.9115109e-14 6.1254908e-15 -1.1322977e-14) triclinic box = (-3.1583752e-06 -3.1583752e-06 -3.1583751e-06) to (6.6342077 6.6342077 6.6342077) with tilt (-1.9115109e-14 6.1254908e-15 -1.1325796e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1816247 estimated absolute RMS force accuracy = 1.5930174e-05 estimated relative force accuracy = 1.1062893e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0022494897 -11.11668 469144.28 469144.23 469144.28 0.014247464 0.0086448665 0.021670555 -11.11668 469144.28 469144.23 469144.28 0.014247464 0.0086448665 0.021670555 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30460 ave 30460 max 30460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30460 Ave neighs/atom = 1523 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1591614e-06 -3.1583752e-06 -3.1583751e-06) to (6.6358592 6.6342077 6.6342077) with tilt (-1.9115109e-14 6.1254908e-15 -1.1325796e-14) triclinic box = (-3.1591614e-06 -3.1591614e-06 -3.1583751e-06) to (6.6358592 6.6358592 6.6342077) with tilt (-1.9115109e-14 6.1254908e-15 -1.1325796e-14) triclinic box = (-3.1591614e-06 -3.1591614e-06 -3.1591614e-06) to (6.6358592 6.6358592 6.6358592) with tilt (-1.9115109e-14 6.1254908e-15 -1.1325796e-14) triclinic box = (-3.1591614e-06 -3.1591614e-06 -3.1591614e-06) to (6.6358592 6.6358592 6.6358592) with tilt (-1.9119867e-14 6.1254908e-15 -1.1325796e-14) triclinic box = (-3.1591614e-06 -3.1591614e-06 -3.1591614e-06) to (6.6358592 6.6358592 6.6358592) with tilt (-1.9119867e-14 6.1270157e-15 -1.1325796e-14) triclinic box = (-3.1591614e-06 -3.1591614e-06 -3.1591614e-06) to (6.6358592 6.6358592 6.6358592) with tilt (-1.9119867e-14 6.1270157e-15 -1.1328616e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18162213 estimated absolute RMS force accuracy = 1.5929086e-05 estimated relative force accuracy = 1.1062138e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.002255726 -11.114262 468187.02 468187.01 468187.03 0.013978613 0.016245613 -0.0072901987 -11.114262 468187.02 468187.01 468187.03 0.013978613 0.016245613 -0.0072901987 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30460 ave 30460 max 30460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30460 Ave neighs/atom = 1523 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1599477e-06 -3.1591614e-06 -3.1591614e-06) to (6.6375108 6.6358592 6.6358592) with tilt (-1.9119867e-14 6.1270157e-15 -1.1328616e-14) triclinic box = (-3.1599477e-06 -3.1599477e-06 -3.1591614e-06) to (6.6375108 6.6375108 6.6358592) with tilt (-1.9119867e-14 6.1270157e-15 -1.1328616e-14) triclinic box = (-3.1599477e-06 -3.1599477e-06 -3.1599477e-06) to (6.6375108 6.6375108 6.6375108) with tilt (-1.9119867e-14 6.1270157e-15 -1.1328616e-14) triclinic box = (-3.1599477e-06 -3.1599477e-06 -3.1599477e-06) to (6.6375108 6.6375108 6.6375108) with tilt (-1.9124626e-14 6.1270157e-15 -1.1328616e-14) triclinic box = (-3.1599477e-06 -3.1599477e-06 -3.1599477e-06) to (6.6375108 6.6375108 6.6375108) with tilt (-1.9124626e-14 6.1285406e-15 -1.1328616e-14) triclinic box = (-3.1599477e-06 -3.1599477e-06 -3.1599477e-06) to (6.6375108 6.6375108 6.6375108) with tilt (-1.9124626e-14 6.1285406e-15 -1.1331435e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161956 estimated absolute RMS force accuracy = 1.5928e-05 estimated relative force accuracy = 1.1061384e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0022627027 -11.111843 467230.71 467230.71 467230.66 0.014605808 0.043632535 -0.0027582003 -11.111843 467230.71 467230.71 467230.66 0.014605808 0.043632535 -0.0027582003 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30460 ave 30460 max 30460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30460 Ave neighs/atom = 1523 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1607339e-06 -3.1599477e-06 -3.1599477e-06) to (6.6391623 6.6375108 6.6375108) with tilt (-1.9124626e-14 6.1285406e-15 -1.1331435e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1599477e-06) to (6.6391623 6.6391623 6.6375108) with tilt (-1.9124626e-14 6.1285406e-15 -1.1331435e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9124626e-14 6.1285406e-15 -1.1331435e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1285406e-15 -1.1331435e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1300655e-15 -1.1331435e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1300655e-15 -1.1334255e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161699 estimated absolute RMS force accuracy = 1.5926914e-05 estimated relative force accuracy = 1.106063e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1325 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0.0022687022 -11.10942 466276.62 466276.6 466276.59 0.019994061 0.00088964478 0.0024734408 -11.10942 466276.62 466276.6 466276.59 0.019994061 0.00088964478 0.0024734408 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30412 ave 30412 max 30412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30412 Ave neighs/atom = 1520.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 466276.60160863120109 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1300655e-15 -1.1334255e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1300655e-15 -1.1334255e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1300655e-15 -1.1334255e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1300655e-15 -1.1334255e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1300655e-15 -1.1334255e-14) triclinic box = (-3.1607339e-06 -3.1607339e-06 -3.1607339e-06) to (6.6391623 6.6391623 6.6391623) with tilt (-1.9129384e-14 6.1300655e-15 -1.1334255e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161699 estimated absolute RMS force accuracy = 1.5926914e-05 estimated relative force accuracy = 1.106063e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1325 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1325 0 -11.10942 466276.62 466276.6 466276.59 0.019994167 0.00088973617 0.0024733409 -11.10942 466276.62 466276.6 466276.59 0.019994167 0.00088973617 0.0024733409 1327 0 -11.10942 466276.45 466276.45 466276.44 -0.01461837 0.019597348 0.00033018263 -11.10942 466276.45 466276.45 466276.44 -0.01461837 0.019597348 0.00033018263 Loop time of 0.0338069 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.1094199937331 -11.1094202037129 -11.1094202037129 Force two-norm initial, final = 147.51436 147.51432 Force max component initial, final = 85.16746 85.167435 Final line search alpha, max atom move = 8.9581124e-12 7.6293945e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029367 | 0.029367 | 0.029367 | 0.0 | 86.87 Bond | 8.797e-06 | 8.797e-06 | 8.797e-06 | 0.0 | 0.03 Kspace | 0.00014959 | 0.00014959 | 0.00014959 | 0.0 | 0.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 5.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.497e-06 | 5.497e-06 | 5.497e-06 | 0.0 | 0.02 Other | | 0.002466 | | | 7.29 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30412 ave 30412 max 30412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30412 Ave neighs/atom = 1520.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161699 estimated absolute RMS force accuracy = 1.5926914e-05 estimated relative force accuracy = 1.106063e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1327 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1327 0.0022685744 -11.10942 466276.39 466276.39 466276.38 -0.017488911 0.015269446 -0.0037203094 -11.10942 466276.39 466276.39 466276.38 -0.017488911 0.015269446 -0.0037203094 2000 0.37905738 -12.370421 696226.38 680404.51 711109.02 -11159.111 3807.0182 7401.1758 -12.370421 696226.38 680404.51 711109.02 -11159.111 3807.0182 7401.1758 2260 0.0026380473 -12.388946 702028.89 696620.27 704645.04 0.62932073 4397.1469 -3.3552093 -12.388946 702028.89 696620.27 704645.04 0.62932073 4397.1469 -3.3552093 Loop time of 0.921407 on 1 procs for 933 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.1094202037187 -12.38894507884 -12.3889459692642 Force two-norm initial, final = 0.010763593 0.0099813286 Force max component initial, final = 0.0022685744 0.0026380473 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 933 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85196 | 0.85196 | 0.85196 | 0.0 | 92.46 Bond | 0.00022033 | 0.00022033 | 0.00022033 | 0.0 | 0.02 Kspace | 0.0041071 | 0.0041071 | 0.0041071 | 0.0 | 0.45 Neigh | 0.0031129 | 0.0031129 | 0.0031129 | 0.0 | 0.34 Comm | 0.057385 | 0.057385 | 0.057385 | 0.0 | 6.23 Output | 5.3391e-05 | 5.3391e-05 | 5.3391e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004569 | | | 0.50 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30356 ave 30356 max 30356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30356 Ave neighs/atom = 1517.8 Ave special neighs/atom = 0.8 Neighbor list builds = 5 Dangerous builds = 0 =========================== Minimization iteration: 62 =========================== Changing box ... triclinic box = (-3.2255695e-06 -3.2417784e-06 -3.2417784e-06) to (6.6059666 6.6391624 6.6391624) with tilt (-1.3176836e-14 4.9349087e-15 -1.1882616e-14) triclinic box = (-3.2255695e-06 -3.2255695e-06 -3.2417784e-06) to (6.6059666 6.6059666 6.6391624) with tilt (-1.3176836e-14 4.9349087e-15 -1.1882616e-14) triclinic box = (-3.2255695e-06 -3.2255695e-06 -3.2255695e-06) to (6.6059666 6.6059666 6.6059666) with tilt (-1.3176836e-14 4.9349087e-15 -1.1882616e-14) triclinic box = (-3.2255695e-06 -3.2255695e-06 -3.2255695e-06) to (6.6059666 6.6059666 6.6059666) with tilt (-1.3110952e-14 4.9349087e-15 -1.1882616e-14) triclinic box = (-3.2255695e-06 -3.2255695e-06 -3.2255695e-06) to (6.6059666 6.6059666 6.6059666) with tilt (-1.3110952e-14 4.9102342e-15 -1.1882616e-14) triclinic box = (-3.2255695e-06 -3.2255695e-06 -3.2255695e-06) to (6.6059666 6.6059666 6.6059666) with tilt (-1.3110952e-14 4.9102342e-15 -1.1823203e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166873 estimated absolute RMS force accuracy = 1.5948929e-05 estimated relative force accuracy = 1.1075918e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.1144426 -12.404853 732971.36 728560.67 735745.95 0.74646537 2476.3653 -2.9642091 -12.404853 732971.36 728560.67 735745.95 0.74646537 2476.3653 -2.9642091 Loop time of 5.82e-07 on 1 procs for 0 steps with 20 atoms 171.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9220 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31146 ave 31146 max 31146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31146 Ave neighs/atom = 1557.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.22638e-06 -3.2255695e-06 -3.2255695e-06) to (6.6076264 6.6059666 6.6059666) with tilt (-1.3110952e-14 4.9102342e-15 -1.1823203e-14) triclinic box = (-3.22638e-06 -3.22638e-06 -3.2255695e-06) to (6.6076264 6.6076264 6.6059666) with tilt (-1.3110952e-14 4.9102342e-15 -1.1823203e-14) triclinic box = (-3.22638e-06 -3.22638e-06 -3.22638e-06) to (6.6076264 6.6076264 6.6076264) with tilt (-1.3110952e-14 4.9102342e-15 -1.1823203e-14) triclinic box = (-3.22638e-06 -3.22638e-06 -3.22638e-06) to (6.6076264 6.6076264 6.6076264) with tilt (-1.3114246e-14 4.9102342e-15 -1.1823203e-14) triclinic box = (-3.22638e-06 -3.22638e-06 -3.22638e-06) to (6.6076264 6.6076264 6.6076264) with tilt (-1.3114246e-14 4.9114679e-15 -1.1823203e-14) triclinic box = (-3.22638e-06 -3.22638e-06 -3.22638e-06) to (6.6076264 6.6076264 6.6076264) with tilt (-1.3114246e-14 4.9114679e-15 -1.1826173e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166614 estimated absolute RMS force accuracy = 1.5947819e-05 estimated relative force accuracy = 1.1075147e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.10859612 -12.404085 731391.61 726930.28 734159.21 0.69500227 2575.4095 -3.0038185 -12.404085 731391.61 726930.28 734159.21 0.69500227 2575.4095 -3.0038185 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31138 ave 31138 max 31138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31138 Ave neighs/atom = 1556.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2271904e-06 -3.22638e-06 -3.22638e-06) to (6.6092862 6.6076264 6.6076264) with tilt (-1.3114246e-14 4.9114679e-15 -1.1826173e-14) triclinic box = (-3.2271904e-06 -3.2271904e-06 -3.22638e-06) to (6.6092862 6.6092862 6.6076264) with tilt (-1.3114246e-14 4.9114679e-15 -1.1826173e-14) triclinic box = (-3.2271904e-06 -3.2271904e-06 -3.2271904e-06) to (6.6092862 6.6092862 6.6092862) with tilt (-1.3114246e-14 4.9114679e-15 -1.1826173e-14) triclinic box = (-3.2271904e-06 -3.2271904e-06 -3.2271904e-06) to (6.6092862 6.6092862 6.6092862) with tilt (-1.311754e-14 4.9114679e-15 -1.1826173e-14) triclinic box = (-3.2271904e-06 -3.2271904e-06 -3.2271904e-06) to (6.6092862 6.6092862 6.6092862) with tilt (-1.311754e-14 4.9127017e-15 -1.1826173e-14) triclinic box = (-3.2271904e-06 -3.2271904e-06 -3.2271904e-06) to (6.6092862 6.6092862 6.6092862) with tilt (-1.311754e-14 4.9127017e-15 -1.1829144e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166355 estimated absolute RMS force accuracy = 1.5946709e-05 estimated relative force accuracy = 1.1074377e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.10278152 -12.403312 729816.78 725304.33 732576.53 0.73890151 2673.6864 -3.0042659 -12.403312 729816.78 725304.33 732576.53 0.73890151 2673.6864 -3.0042659 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31134 ave 31134 max 31134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31134 Ave neighs/atom = 1556.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2280009e-06 -3.2271904e-06 -3.2271904e-06) to (6.610946 6.6092862 6.6092862) with tilt (-1.311754e-14 4.9127017e-15 -1.1829144e-14) triclinic box = (-3.2280009e-06 -3.2280009e-06 -3.2271904e-06) to (6.610946 6.610946 6.6092862) with tilt (-1.311754e-14 4.9127017e-15 -1.1829144e-14) triclinic box = (-3.2280009e-06 -3.2280009e-06 -3.2280008e-06) to (6.610946 6.610946 6.610946) with tilt (-1.311754e-14 4.9127017e-15 -1.1829144e-14) triclinic box = (-3.2280009e-06 -3.2280009e-06 -3.2280008e-06) to (6.610946 6.610946 6.610946) with tilt (-1.3120835e-14 4.9127017e-15 -1.1829144e-14) triclinic box = (-3.2280009e-06 -3.2280009e-06 -3.2280008e-06) to (6.610946 6.610946 6.610946) with tilt (-1.3120835e-14 4.9139354e-15 -1.1829144e-14) triclinic box = (-3.2280009e-06 -3.2280009e-06 -3.2280008e-06) to (6.610946 6.610946 6.610946) with tilt (-1.3120835e-14 4.9139354e-15 -1.1832115e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18166096 estimated absolute RMS force accuracy = 1.5945601e-05 estimated relative force accuracy = 1.1073607e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.096964826 -12.402539 728245.63 723682.08 730996.42 0.69945107 2772.1765 -3.0561635 -12.402539 728245.63 723682.08 730996.42 0.69945107 2772.1765 -3.0561635 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31118 ave 31118 max 31118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31118 Ave neighs/atom = 1555.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2288113e-06 -3.2280009e-06 -3.2280008e-06) to (6.6126057 6.610946 6.610946) with tilt (-1.3120835e-14 4.9139354e-15 -1.1832115e-14) triclinic box = (-3.2288113e-06 -3.2288113e-06 -3.2280008e-06) to (6.6126057 6.6126057 6.610946) with tilt (-1.3120835e-14 4.9139354e-15 -1.1832115e-14) triclinic box = (-3.2288113e-06 -3.2288113e-06 -3.2288113e-06) to (6.6126057 6.6126057 6.6126057) with tilt (-1.3120835e-14 4.9139354e-15 -1.1832115e-14) triclinic box = (-3.2288113e-06 -3.2288113e-06 -3.2288113e-06) to (6.6126057 6.6126057 6.6126057) with tilt (-1.3124129e-14 4.9139354e-15 -1.1832115e-14) triclinic box = (-3.2288113e-06 -3.2288113e-06 -3.2288113e-06) to (6.6126057 6.6126057 6.6126057) with tilt (-1.3124129e-14 4.9151691e-15 -1.1832115e-14) triclinic box = (-3.2288113e-06 -3.2288113e-06 -3.2288113e-06) to (6.6126057 6.6126057 6.6126057) with tilt (-1.3124129e-14 4.9151691e-15 -1.1835085e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18165837 estimated absolute RMS force accuracy = 1.5944493e-05 estimated relative force accuracy = 1.1072838e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.091167122 -12.401757 726676.91 722060.03 729418.98 0.73496282 2870.7276 -3.0537056 -12.401757 726676.91 722060.03 729418.98 0.73496282 2870.7276 -3.0537056 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31086 ave 31086 max 31086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31086 Ave neighs/atom = 1554.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2296217e-06 -3.2288113e-06 -3.2288113e-06) to (6.6142655 6.6126057 6.6126057) with tilt (-1.3124129e-14 4.9151691e-15 -1.1835085e-14) triclinic box = (-3.2296217e-06 -3.2296217e-06 -3.2288113e-06) to (6.6142655 6.6142655 6.6126057) with tilt (-1.3124129e-14 4.9151691e-15 -1.1835085e-14) triclinic box = (-3.2296217e-06 -3.2296217e-06 -3.2296217e-06) to (6.6142655 6.6142655 6.6142655) with tilt (-1.3124129e-14 4.9151691e-15 -1.1835085e-14) triclinic box = (-3.2296217e-06 -3.2296217e-06 -3.2296217e-06) to (6.6142655 6.6142655 6.6142655) with tilt (-1.3127423e-14 4.9151691e-15 -1.1835085e-14) triclinic box = (-3.2296217e-06 -3.2296217e-06 -3.2296217e-06) to (6.6142655 6.6142655 6.6142655) with tilt (-1.3127423e-14 4.9164028e-15 -1.1835085e-14) triclinic box = (-3.2296217e-06 -3.2296217e-06 -3.2296217e-06) to (6.6142655 6.6142655 6.6142655) with tilt (-1.3127423e-14 4.9164028e-15 -1.1838056e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18165578 estimated absolute RMS force accuracy = 1.5943387e-05 estimated relative force accuracy = 1.1072069e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.085387016 -12.400987 725111.04 720443.22 727844.74 0.69049637 2967.9121 -3.0661258 -12.400987 725111.04 720443.22 727844.74 0.69049637 2967.9121 -3.0661258 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31086 ave 31086 max 31086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31086 Ave neighs/atom = 1554.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2304322e-06 -3.2296217e-06 -3.2296217e-06) to (6.6159253 6.6142655 6.6142655) with tilt (-1.3127423e-14 4.9164028e-15 -1.1838056e-14) triclinic box = (-3.2304322e-06 -3.2304322e-06 -3.2296217e-06) to (6.6159253 6.6159253 6.6142655) with tilt (-1.3127423e-14 4.9164028e-15 -1.1838056e-14) triclinic box = (-3.2304322e-06 -3.2304322e-06 -3.2304322e-06) to (6.6159253 6.6159253 6.6159253) with tilt (-1.3127423e-14 4.9164028e-15 -1.1838056e-14) triclinic box = (-3.2304322e-06 -3.2304322e-06 -3.2304322e-06) to (6.6159253 6.6159253 6.6159253) with tilt (-1.3130717e-14 4.9164028e-15 -1.1838056e-14) triclinic box = (-3.2304322e-06 -3.2304322e-06 -3.2304322e-06) to (6.6159253 6.6159253 6.6159253) with tilt (-1.3130717e-14 4.9176366e-15 -1.1838056e-14) triclinic box = (-3.2304322e-06 -3.2304322e-06 -3.2304322e-06) to (6.6159253 6.6159253 6.6159253) with tilt (-1.3130717e-14 4.9176366e-15 -1.1841027e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18165319 estimated absolute RMS force accuracy = 1.5942281e-05 estimated relative force accuracy = 1.1071302e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.079629278 -12.400193 723549.38 718831.83 726276.41 0.69900308 3065.8881 -3.1274851 -12.400193 723549.38 718831.83 726276.41 0.69900308 3065.8881 -3.1274851 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31054 ave 31054 max 31054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31054 Ave neighs/atom = 1552.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2312426e-06 -3.2304322e-06 -3.2304322e-06) to (6.6175851 6.6159253 6.6159253) with tilt (-1.3130717e-14 4.9176366e-15 -1.1841027e-14) triclinic box = (-3.2312426e-06 -3.2312426e-06 -3.2304322e-06) to (6.6175851 6.6175851 6.6159253) with tilt (-1.3130717e-14 4.9176366e-15 -1.1841027e-14) triclinic box = (-3.2312426e-06 -3.2312426e-06 -3.2312426e-06) to (6.6175851 6.6175851 6.6175851) with tilt (-1.3130717e-14 4.9176366e-15 -1.1841027e-14) triclinic box = (-3.2312426e-06 -3.2312426e-06 -3.2312426e-06) to (6.6175851 6.6175851 6.6175851) with tilt (-1.3134011e-14 4.9176366e-15 -1.1841027e-14) triclinic box = (-3.2312426e-06 -3.2312426e-06 -3.2312426e-06) to (6.6175851 6.6175851 6.6175851) with tilt (-1.3134011e-14 4.9188703e-15 -1.1841027e-14) triclinic box = (-3.2312426e-06 -3.2312426e-06 -3.2312426e-06) to (6.6175851 6.6175851 6.6175851) with tilt (-1.3134011e-14 4.9188703e-15 -1.1843997e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1816506 estimated absolute RMS force accuracy = 1.5941177e-05 estimated relative force accuracy = 1.1070535e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.073873801 -12.399406 721991.15 717223.21 724710.97 0.68788791 3162.8659 -3.0536613 -12.399406 721991.15 717223.21 724710.97 0.68788791 3162.8659 -3.0536613 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31054 ave 31054 max 31054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31054 Ave neighs/atom = 1552.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2320531e-06 -3.2312426e-06 -3.2312426e-06) to (6.6192449 6.6175851 6.6175851) with tilt (-1.3134011e-14 4.9188703e-15 -1.1843997e-14) triclinic box = (-3.2320531e-06 -3.2320531e-06 -3.2312426e-06) to (6.6192449 6.6192449 6.6175851) with tilt (-1.3134011e-14 4.9188703e-15 -1.1843997e-14) triclinic box = (-3.2320531e-06 -3.2320531e-06 -3.2320531e-06) to (6.6192449 6.6192449 6.6192449) with tilt (-1.3134011e-14 4.9188703e-15 -1.1843997e-14) triclinic box = (-3.2320531e-06 -3.2320531e-06 -3.2320531e-06) to (6.6192449 6.6192449 6.6192449) with tilt (-1.3137306e-14 4.9188703e-15 -1.1843997e-14) triclinic box = (-3.2320531e-06 -3.2320531e-06 -3.2320531e-06) to (6.6192449 6.6192449 6.6192449) with tilt (-1.3137306e-14 4.920104e-15 -1.1843997e-14) triclinic box = (-3.2320531e-06 -3.2320531e-06 -3.2320531e-06) to (6.6192449 6.6192449 6.6192449) with tilt (-1.3137306e-14 4.920104e-15 -1.1846968e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18164801 estimated absolute RMS force accuracy = 1.5940074e-05 estimated relative force accuracy = 1.1069769e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.068142542 -12.398622 720436.64 715617.14 723147.91 0.70480436 3259.6018 -3.1327545 -12.398622 720436.64 715617.14 723147.91 0.70480436 3259.6018 -3.1327545 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31054 ave 31054 max 31054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31054 Ave neighs/atom = 1552.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2328635e-06 -3.2320531e-06 -3.2320531e-06) to (6.6209047 6.6192449 6.6192449) with tilt (-1.3137306e-14 4.920104e-15 -1.1846968e-14) triclinic box = (-3.2328635e-06 -3.2328635e-06 -3.2320531e-06) to (6.6209047 6.6209047 6.6192449) with tilt (-1.3137306e-14 4.920104e-15 -1.1846968e-14) triclinic box = (-3.2328635e-06 -3.2328635e-06 -3.2328635e-06) to (6.6209047 6.6209047 6.6209047) with tilt (-1.3137306e-14 4.920104e-15 -1.1846968e-14) triclinic box = (-3.2328635e-06 -3.2328635e-06 -3.2328635e-06) to (6.6209047 6.6209047 6.6209047) with tilt (-1.31406e-14 4.920104e-15 -1.1846968e-14) triclinic box = (-3.2328635e-06 -3.2328635e-06 -3.2328635e-06) to (6.6209047 6.6209047 6.6209047) with tilt (-1.31406e-14 4.9213377e-15 -1.1846968e-14) triclinic box = (-3.2328635e-06 -3.2328635e-06 -3.2328635e-06) to (6.6209047 6.6209047 6.6209047) with tilt (-1.31406e-14 4.9213377e-15 -1.1849939e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18164542 estimated absolute RMS force accuracy = 1.5938971e-05 estimated relative force accuracy = 1.1069003e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.062426612 -12.397831 718884.84 714015.46 721588.18 0.69025031 3355.9622 -3.2006754 -12.397831 718884.84 714015.46 721588.18 0.69025031 3355.9622 -3.2006754 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31054 ave 31054 max 31054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31054 Ave neighs/atom = 1552.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.233674e-06 -3.2328635e-06 -3.2328635e-06) to (6.6225645 6.6209047 6.6209047) with tilt (-1.31406e-14 4.9213377e-15 -1.1849939e-14) triclinic box = (-3.233674e-06 -3.233674e-06 -3.2328635e-06) to (6.6225645 6.6225645 6.6209047) with tilt (-1.31406e-14 4.9213377e-15 -1.1849939e-14) triclinic box = (-3.233674e-06 -3.233674e-06 -3.233674e-06) to (6.6225645 6.6225645 6.6225645) with tilt (-1.31406e-14 4.9213377e-15 -1.1849939e-14) triclinic box = (-3.233674e-06 -3.233674e-06 -3.233674e-06) to (6.6225645 6.6225645 6.6225645) with tilt (-1.3143894e-14 4.9213377e-15 -1.1849939e-14) triclinic box = (-3.233674e-06 -3.233674e-06 -3.233674e-06) to (6.6225645 6.6225645 6.6225645) with tilt (-1.3143894e-14 4.9225715e-15 -1.1849939e-14) triclinic box = (-3.233674e-06 -3.233674e-06 -3.233674e-06) to (6.6225645 6.6225645 6.6225645) with tilt (-1.3143894e-14 4.9225715e-15 -1.1852909e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18164283 estimated absolute RMS force accuracy = 1.593787e-05 estimated relative force accuracy = 1.1068238e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.056793768 -12.397029 717337.09 712418.02 720032.09 0.68126201 3452.161 -3.1457961 -12.397029 717337.09 712418.02 720032.09 0.68126201 3452.161 -3.1457961 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31038 ave 31038 max 31038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31038 Ave neighs/atom = 1551.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2344844e-06 -3.233674e-06 -3.233674e-06) to (6.6242243 6.6225645 6.6225645) with tilt (-1.3143894e-14 4.9225715e-15 -1.1852909e-14) triclinic box = (-3.2344844e-06 -3.2344844e-06 -3.233674e-06) to (6.6242243 6.6242243 6.6225645) with tilt (-1.3143894e-14 4.9225715e-15 -1.1852909e-14) triclinic box = (-3.2344844e-06 -3.2344844e-06 -3.2344844e-06) to (6.6242243 6.6242243 6.6242243) with tilt (-1.3143894e-14 4.9225715e-15 -1.1852909e-14) triclinic box = (-3.2344844e-06 -3.2344844e-06 -3.2344844e-06) to (6.6242243 6.6242243 6.6242243) with tilt (-1.3147188e-14 4.9225715e-15 -1.1852909e-14) triclinic box = (-3.2344844e-06 -3.2344844e-06 -3.2344844e-06) to (6.6242243 6.6242243 6.6242243) with tilt (-1.3147188e-14 4.9238052e-15 -1.1852909e-14) triclinic box = (-3.2344844e-06 -3.2344844e-06 -3.2344844e-06) to (6.6242243 6.6242243 6.6242243) with tilt (-1.3147188e-14 4.9238052e-15 -1.185588e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18164025 estimated absolute RMS force accuracy = 1.593677e-05 estimated relative force accuracy = 1.1067474e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.051261363 -12.396235 715791.33 710821.85 718478.57 0.67003735 3547.3259 -3.1750491 -12.396235 715791.33 710821.85 718478.57 0.67003735 3547.3259 -3.1750491 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31014 ave 31014 max 31014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31014 Ave neighs/atom = 1550.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2352949e-06 -3.2344844e-06 -3.2344844e-06) to (6.6258841 6.6242243 6.6242243) with tilt (-1.3147188e-14 4.9238052e-15 -1.185588e-14) triclinic box = (-3.2352949e-06 -3.2352949e-06 -3.2344844e-06) to (6.6258841 6.6258841 6.6242243) with tilt (-1.3147188e-14 4.9238052e-15 -1.185588e-14) triclinic box = (-3.2352949e-06 -3.2352949e-06 -3.2352948e-06) to (6.6258841 6.6258841 6.6258841) with tilt (-1.3147188e-14 4.9238052e-15 -1.185588e-14) triclinic box = (-3.2352949e-06 -3.2352949e-06 -3.2352948e-06) to (6.6258841 6.6258841 6.6258841) with tilt (-1.3150482e-14 4.9238052e-15 -1.185588e-14) triclinic box = (-3.2352949e-06 -3.2352949e-06 -3.2352948e-06) to (6.6258841 6.6258841 6.6258841) with tilt (-1.3150482e-14 4.9250389e-15 -1.185588e-14) triclinic box = (-3.2352949e-06 -3.2352949e-06 -3.2352948e-06) to (6.6258841 6.6258841 6.6258841) with tilt (-1.3150482e-14 4.9250389e-15 -1.1858851e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18163766 estimated absolute RMS force accuracy = 1.5935671e-05 estimated relative force accuracy = 1.1066711e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.045745015 -12.395435 714248.73 709229.88 716928.49 0.66021062 3643.0577 -3.1985087 -12.395435 714248.73 709229.88 716928.49 0.66021062 3643.0577 -3.1985087 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30998 ave 30998 max 30998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30998 Ave neighs/atom = 1549.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2361053e-06 -3.2352949e-06 -3.2352948e-06) to (6.6275439 6.6258841 6.6258841) with tilt (-1.3150482e-14 4.9250389e-15 -1.1858851e-14) triclinic box = (-3.2361053e-06 -3.2361053e-06 -3.2352948e-06) to (6.6275439 6.6275439 6.6258841) with tilt (-1.3150482e-14 4.9250389e-15 -1.1858851e-14) triclinic box = (-3.2361053e-06 -3.2361053e-06 -3.2361053e-06) to (6.6275439 6.6275439 6.6275439) with tilt (-1.3150482e-14 4.9250389e-15 -1.1858851e-14) triclinic box = (-3.2361053e-06 -3.2361053e-06 -3.2361053e-06) to (6.6275439 6.6275439 6.6275439) with tilt (-1.3153777e-14 4.9250389e-15 -1.1858851e-14) triclinic box = (-3.2361053e-06 -3.2361053e-06 -3.2361053e-06) to (6.6275439 6.6275439 6.6275439) with tilt (-1.3153777e-14 4.9262727e-15 -1.1858851e-14) triclinic box = (-3.2361053e-06 -3.2361053e-06 -3.2361053e-06) to (6.6275439 6.6275439 6.6275439) with tilt (-1.3153777e-14 4.9262727e-15 -1.1861821e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18163507 estimated absolute RMS force accuracy = 1.5934573e-05 estimated relative force accuracy = 1.1065948e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.040241504 -12.394633 712709.95 707641.91 715381.37 0.65385864 3738.4664 -3.2070831 -12.394633 712709.95 707641.91 715381.37 0.65385864 3738.4664 -3.2070831 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30950 ave 30950 max 30950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30950 Ave neighs/atom = 1547.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2369157e-06 -3.2361053e-06 -3.2361053e-06) to (6.6292036 6.6275439 6.6275439) with tilt (-1.3153777e-14 4.9262727e-15 -1.1861821e-14) triclinic box = (-3.2369157e-06 -3.2369157e-06 -3.2361053e-06) to (6.6292036 6.6292036 6.6275439) with tilt (-1.3153777e-14 4.9262727e-15 -1.1861821e-14) triclinic box = (-3.2369157e-06 -3.2369157e-06 -3.2369157e-06) to (6.6292036 6.6292036 6.6292036) with tilt (-1.3153777e-14 4.9262727e-15 -1.1861821e-14) triclinic box = (-3.2369157e-06 -3.2369157e-06 -3.2369157e-06) to (6.6292036 6.6292036 6.6292036) with tilt (-1.3157071e-14 4.9262727e-15 -1.1861821e-14) triclinic box = (-3.2369157e-06 -3.2369157e-06 -3.2369157e-06) to (6.6292036 6.6292036 6.6292036) with tilt (-1.3157071e-14 4.9275064e-15 -1.1861821e-14) triclinic box = (-3.2369157e-06 -3.2369157e-06 -3.2369157e-06) to (6.6292036 6.6292036 6.6292036) with tilt (-1.3157071e-14 4.9275064e-15 -1.1864792e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18163249 estimated absolute RMS force accuracy = 1.5933475e-05 estimated relative force accuracy = 1.1065186e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.034748727 -12.393828 711174.49 706056.95 713838.18 0.67585056 3833.4205 -3.235483 -12.393828 711174.49 706056.95 713838.18 0.67585056 3833.4205 -3.235483 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30910 ave 30910 max 30910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30910 Ave neighs/atom = 1545.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2377262e-06 -3.2369157e-06 -3.2369157e-06) to (6.6308634 6.6292036 6.6292036) with tilt (-1.3157071e-14 4.9275064e-15 -1.1864792e-14) triclinic box = (-3.2377262e-06 -3.2377262e-06 -3.2369157e-06) to (6.6308634 6.6308634 6.6292036) with tilt (-1.3157071e-14 4.9275064e-15 -1.1864792e-14) triclinic box = (-3.2377262e-06 -3.2377262e-06 -3.2377262e-06) to (6.6308634 6.6308634 6.6308634) with tilt (-1.3157071e-14 4.9275064e-15 -1.1864792e-14) triclinic box = (-3.2377262e-06 -3.2377262e-06 -3.2377262e-06) to (6.6308634 6.6308634 6.6308634) with tilt (-1.3160365e-14 4.9275064e-15 -1.1864792e-14) triclinic box = (-3.2377262e-06 -3.2377262e-06 -3.2377262e-06) to (6.6308634 6.6308634 6.6308634) with tilt (-1.3160365e-14 4.9287401e-15 -1.1864792e-14) triclinic box = (-3.2377262e-06 -3.2377262e-06 -3.2377262e-06) to (6.6308634 6.6308634 6.6308634) with tilt (-1.3160365e-14 4.9287401e-15 -1.1867763e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18162991 estimated absolute RMS force accuracy = 1.5932379e-05 estimated relative force accuracy = 1.1064425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.029276174 -12.393016 709640.56 704475.74 712298.03 0.67648093 3927.5629 -3.2647838 -12.393016 709640.56 704475.74 712298.03 0.67648093 3927.5629 -3.2647838 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30910 ave 30910 max 30910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30910 Ave neighs/atom = 1545.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2385366e-06 -3.2377262e-06 -3.2377262e-06) to (6.6325232 6.6308634 6.6308634) with tilt (-1.3160365e-14 4.9287401e-15 -1.1867763e-14) triclinic box = (-3.2385366e-06 -3.2385366e-06 -3.2377262e-06) to (6.6325232 6.6325232 6.6308634) with tilt (-1.3160365e-14 4.9287401e-15 -1.1867763e-14) triclinic box = (-3.2385366e-06 -3.2385366e-06 -3.2385366e-06) to (6.6325232 6.6325232 6.6325232) with tilt (-1.3160365e-14 4.9287401e-15 -1.1867763e-14) triclinic box = (-3.2385366e-06 -3.2385366e-06 -3.2385366e-06) to (6.6325232 6.6325232 6.6325232) with tilt (-1.3163659e-14 4.9287401e-15 -1.1867763e-14) triclinic box = (-3.2385366e-06 -3.2385366e-06 -3.2385366e-06) to (6.6325232 6.6325232 6.6325232) with tilt (-1.3163659e-14 4.9299738e-15 -1.1867763e-14) triclinic box = (-3.2385366e-06 -3.2385366e-06 -3.2385366e-06) to (6.6325232 6.6325232 6.6325232) with tilt (-1.3163659e-14 4.9299738e-15 -1.1870733e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18162732 estimated absolute RMS force accuracy = 1.5931284e-05 estimated relative force accuracy = 1.1063665e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.023814016 -12.392213 708111.09 702896.65 710760.16 0.66095224 4022.0711 -3.2872623 -12.392213 708111.09 702896.65 710760.16 0.66095224 4022.0711 -3.2872623 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30910 ave 30910 max 30910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30910 Ave neighs/atom = 1545.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2393471e-06 -3.2385366e-06 -3.2385366e-06) to (6.634183 6.6325232 6.6325232) with tilt (-1.3163659e-14 4.9299738e-15 -1.1870733e-14) triclinic box = (-3.2393471e-06 -3.2393471e-06 -3.2385366e-06) to (6.634183 6.634183 6.6325232) with tilt (-1.3163659e-14 4.9299738e-15 -1.1870733e-14) triclinic box = (-3.2393471e-06 -3.2393471e-06 -3.2393471e-06) to (6.634183 6.634183 6.634183) with tilt (-1.3163659e-14 4.9299738e-15 -1.1870733e-14) triclinic box = (-3.2393471e-06 -3.2393471e-06 -3.2393471e-06) to (6.634183 6.634183 6.634183) with tilt (-1.3166953e-14 4.9299738e-15 -1.1870733e-14) triclinic box = (-3.2393471e-06 -3.2393471e-06 -3.2393471e-06) to (6.634183 6.634183 6.634183) with tilt (-1.3166953e-14 4.9312076e-15 -1.1870733e-14) triclinic box = (-3.2393471e-06 -3.2393471e-06 -3.2393471e-06) to (6.634183 6.634183 6.634183) with tilt (-1.3166953e-14 4.9312076e-15 -1.1873704e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18162474 estimated absolute RMS force accuracy = 1.593019e-05 estimated relative force accuracy = 1.1062905e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.018368529 -12.391399 706584.98 701322.12 709226.67 0.66451855 4116.5924 -3.3037532 -12.391399 706584.98 701322.12 709226.67 0.66451855 4116.5924 -3.3037532 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30622 ave 30622 max 30622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30622 Ave neighs/atom = 1531.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2401575e-06 -3.2393471e-06 -3.2393471e-06) to (6.6358428 6.634183 6.634183) with tilt (-1.3166953e-14 4.9312076e-15 -1.1873704e-14) triclinic box = (-3.2401575e-06 -3.2401575e-06 -3.2393471e-06) to (6.6358428 6.6358428 6.634183) with tilt (-1.3166953e-14 4.9312076e-15 -1.1873704e-14) triclinic box = (-3.2401575e-06 -3.2401575e-06 -3.2401575e-06) to (6.6358428 6.6358428 6.6358428) with tilt (-1.3166953e-14 4.9312076e-15 -1.1873704e-14) triclinic box = (-3.2401575e-06 -3.2401575e-06 -3.2401575e-06) to (6.6358428 6.6358428 6.6358428) with tilt (-1.3170248e-14 4.9312076e-15 -1.1873704e-14) triclinic box = (-3.2401575e-06 -3.2401575e-06 -3.2401575e-06) to (6.6358428 6.6358428 6.6358428) with tilt (-1.3170248e-14 4.9324413e-15 -1.1873704e-14) triclinic box = (-3.2401575e-06 -3.2401575e-06 -3.2401575e-06) to (6.6358428 6.6358428 6.6358428) with tilt (-1.3170248e-14 4.9324413e-15 -1.1876675e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18162216 estimated absolute RMS force accuracy = 1.5929097e-05 estimated relative force accuracy = 1.1062146e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.012936206 -12.39058 705063.15 699751.09 707697.01 0.63784927 4209.7623 -3.3135916 -12.39058 705063.15 699751.09 707697.01 0.63784927 4209.7623 -3.3135916 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30614 ave 30614 max 30614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30614 Ave neighs/atom = 1530.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.240968e-06 -3.2401575e-06 -3.2401575e-06) to (6.6375026 6.6358428 6.6358428) with tilt (-1.3170248e-14 4.9324413e-15 -1.1876675e-14) triclinic box = (-3.240968e-06 -3.240968e-06 -3.2401575e-06) to (6.6375026 6.6375026 6.6358428) with tilt (-1.3170248e-14 4.9324413e-15 -1.1876675e-14) triclinic box = (-3.240968e-06 -3.240968e-06 -3.240968e-06) to (6.6375026 6.6375026 6.6375026) with tilt (-1.3170248e-14 4.9324413e-15 -1.1876675e-14) triclinic box = (-3.240968e-06 -3.240968e-06 -3.240968e-06) to (6.6375026 6.6375026 6.6375026) with tilt (-1.3173542e-14 4.9324413e-15 -1.1876675e-14) triclinic box = (-3.240968e-06 -3.240968e-06 -3.240968e-06) to (6.6375026 6.6375026 6.6375026) with tilt (-1.3173542e-14 4.933675e-15 -1.1876675e-14) triclinic box = (-3.240968e-06 -3.240968e-06 -3.240968e-06) to (6.6375026 6.6375026 6.6375026) with tilt (-1.3173542e-14 4.933675e-15 -1.1879645e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161957 estimated absolute RMS force accuracy = 1.5928005e-05 estimated relative force accuracy = 1.1061387e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.0075233116 -12.389762 703545.64 698185.11 706168.95 0.64661655 4303.691 -3.3258935 -12.389762 703545.64 698185.11 706168.95 0.64661655 4303.691 -3.3258935 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30590 ave 30590 max 30590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30590 Ave neighs/atom = 1529.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2417784e-06 -3.240968e-06 -3.240968e-06) to (6.6391624 6.6375026 6.6375026) with tilt (-1.3173542e-14 4.933675e-15 -1.1879645e-14) triclinic box = (-3.2417784e-06 -3.2417784e-06 -3.240968e-06) to (6.6391624 6.6391624 6.6375026) with tilt (-1.3173542e-14 4.933675e-15 -1.1879645e-14) triclinic box = (-3.2417784e-06 -3.2417784e-06 -3.2417784e-06) to (6.6391624 6.6391624 6.6391624) with tilt (-1.3173542e-14 4.933675e-15 -1.1879645e-14) triclinic box = (-3.2417784e-06 -3.2417784e-06 -3.2417784e-06) to (6.6391624 6.6391624 6.6391624) with tilt (-1.3176836e-14 4.933675e-15 -1.1879645e-14) triclinic box = (-3.2417784e-06 -3.2417784e-06 -3.2417784e-06) to (6.6391624 6.6391624 6.6391624) with tilt (-1.3176836e-14 4.9349087e-15 -1.1879645e-14) triclinic box = (-3.2417784e-06 -3.2417784e-06 -3.2417784e-06) to (6.6391624 6.6391624 6.6391624) with tilt (-1.3176836e-14 4.9349087e-15 -1.1882616e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161699 estimated absolute RMS force accuracy = 1.5926914e-05 estimated relative force accuracy = 1.106063e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.0026380473 -12.388946 702028.89 696620.27 704645.04 0.62932073 4397.1469 -3.3552093 -12.388946 702028.89 696620.27 704645.04 0.62932073 4397.1469 -3.3552093 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30566 ave 30566 max 30566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30566 Ave neighs/atom = 1528.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2425889e-06 -3.2417784e-06 -3.2417784e-06) to (6.6408222 6.6391624 6.6391624) with tilt (-1.3176836e-14 4.9349087e-15 -1.1882616e-14) triclinic box = (-3.2425889e-06 -3.2425889e-06 -3.2417784e-06) to (6.6408222 6.6408222 6.6391624) with tilt (-1.3176836e-14 4.9349087e-15 -1.1882616e-14) triclinic box = (-3.2425889e-06 -3.2425889e-06 -3.2425888e-06) to (6.6408222 6.6408222 6.6408222) with tilt (-1.3176836e-14 4.9349087e-15 -1.1882616e-14) triclinic box = (-3.2425889e-06 -3.2425889e-06 -3.2425888e-06) to (6.6408222 6.6408222 6.6408222) with tilt (-1.318013e-14 4.9349087e-15 -1.1882616e-14) triclinic box = (-3.2425889e-06 -3.2425889e-06 -3.2425888e-06) to (6.6408222 6.6408222 6.6408222) with tilt (-1.318013e-14 4.9361425e-15 -1.1882616e-14) triclinic box = (-3.2425889e-06 -3.2425889e-06 -3.2425888e-06) to (6.6408222 6.6408222 6.6408222) with tilt (-1.318013e-14 4.9361425e-15 -1.1885586e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161441 estimated absolute RMS force accuracy = 1.5925824e-05 estimated relative force accuracy = 1.1059873e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.0051504419 -12.388114 700516.62 695060.8 703124.96 0.61803423 4489.6574 -3.3730267 -12.388114 700516.62 695060.8 703124.96 0.61803423 4489.6574 -3.3730267 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30558 ave 30558 max 30558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30558 Ave neighs/atom = 1527.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2433993e-06 -3.2425889e-06 -3.2425888e-06) to (6.642482 6.6408222 6.6408222) with tilt (-1.318013e-14 4.9361425e-15 -1.1885586e-14) triclinic box = (-3.2433993e-06 -3.2433993e-06 -3.2425888e-06) to (6.642482 6.642482 6.6408222) with tilt (-1.318013e-14 4.9361425e-15 -1.1885586e-14) triclinic box = (-3.2433993e-06 -3.2433993e-06 -3.2433993e-06) to (6.642482 6.642482 6.642482) with tilt (-1.318013e-14 4.9361425e-15 -1.1885586e-14) triclinic box = (-3.2433993e-06 -3.2433993e-06 -3.2433993e-06) to (6.642482 6.642482 6.642482) with tilt (-1.3183425e-14 4.9361425e-15 -1.1885586e-14) triclinic box = (-3.2433993e-06 -3.2433993e-06 -3.2433993e-06) to (6.642482 6.642482 6.642482) with tilt (-1.3183425e-14 4.9373762e-15 -1.1885586e-14) triclinic box = (-3.2433993e-06 -3.2433993e-06 -3.2433993e-06) to (6.642482 6.642482 6.642482) with tilt (-1.3183425e-14 4.9373762e-15 -1.1888557e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161183 estimated absolute RMS force accuracy = 1.5924735e-05 estimated relative force accuracy = 1.1059116e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.010678794 -12.387295 699006.71 693502.04 701607.01 0.62839551 4582.3829 -3.370241 -12.387295 699006.71 693502.04 701607.01 0.62839551 4582.3829 -3.370241 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30526 ave 30526 max 30526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30526 Ave neighs/atom = 1526.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2442098e-06 -3.2433993e-06 -3.2433993e-06) to (6.6441418 6.642482 6.642482) with tilt (-1.3183425e-14 4.9373762e-15 -1.1888557e-14) triclinic box = (-3.2442098e-06 -3.2442097e-06 -3.2433993e-06) to (6.6441418 6.6441418 6.642482) with tilt (-1.3183425e-14 4.9373762e-15 -1.1888557e-14) triclinic box = (-3.2442098e-06 -3.2442097e-06 -3.2442097e-06) to (6.6441418 6.6441418 6.6441418) with tilt (-1.3183425e-14 4.9373762e-15 -1.1888557e-14) triclinic box = (-3.2442098e-06 -3.2442097e-06 -3.2442097e-06) to (6.6441418 6.6441418 6.6441418) with tilt (-1.3186719e-14 4.9373762e-15 -1.1888557e-14) triclinic box = (-3.2442098e-06 -3.2442097e-06 -3.2442097e-06) to (6.6441418 6.6441418 6.6441418) with tilt (-1.3186719e-14 4.9386099e-15 -1.1888557e-14) triclinic box = (-3.2442098e-06 -3.2442097e-06 -3.2442097e-06) to (6.6441418 6.6441418 6.6441418) with tilt (-1.3186719e-14 4.9386099e-15 -1.1891528e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18160925 estimated absolute RMS force accuracy = 1.5923647e-05 estimated relative force accuracy = 1.1058361e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.016193747 -12.386462 697499.99 691947.59 700092.79 0.62148675 4675.0832 -3.4107653 -12.386462 697499.99 691947.59 700092.79 0.62148675 4675.0832 -3.4107653 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30510 ave 30510 max 30510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30510 Ave neighs/atom = 1525.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2450202e-06 -3.2442097e-06 -3.2442097e-06) to (6.6458016 6.6441418 6.6441418) with tilt (-1.3186719e-14 4.9386099e-15 -1.1891528e-14) triclinic box = (-3.2450202e-06 -3.2450202e-06 -3.2442097e-06) to (6.6458016 6.6458016 6.6441418) with tilt (-1.3186719e-14 4.9386099e-15 -1.1891528e-14) triclinic box = (-3.2450202e-06 -3.2450202e-06 -3.2450202e-06) to (6.6458016 6.6458016 6.6458016) with tilt (-1.3186719e-14 4.9386099e-15 -1.1891528e-14) triclinic box = (-3.2450202e-06 -3.2450202e-06 -3.2450202e-06) to (6.6458016 6.6458016 6.6458016) with tilt (-1.3190013e-14 4.9386099e-15 -1.1891528e-14) triclinic box = (-3.2450202e-06 -3.2450202e-06 -3.2450202e-06) to (6.6458016 6.6458016 6.6458016) with tilt (-1.3190013e-14 4.9398437e-15 -1.1891528e-14) triclinic box = (-3.2450202e-06 -3.2450202e-06 -3.2450202e-06) to (6.6458016 6.6458016 6.6458016) with tilt (-1.3190013e-14 4.9398437e-15 -1.1894498e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18160667 estimated absolute RMS force accuracy = 1.592256e-05 estimated relative force accuracy = 1.1057606e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.021687785 -12.385635 695996.07 690396.75 698581.46 0.61672112 4767.2235 -3.4037331 -12.385635 695996.07 690396.75 698581.46 0.61672112 4767.2235 -3.4037331 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30470 ave 30470 max 30470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30470 Ave neighs/atom = 1523.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2458306e-06 -3.2450202e-06 -3.2450202e-06) to (6.6474613 6.6458016 6.6458016) with tilt (-1.3190013e-14 4.9398437e-15 -1.1894498e-14) triclinic box = (-3.2458306e-06 -3.2458306e-06 -3.2450202e-06) to (6.6474613 6.6474613 6.6458016) with tilt (-1.3190013e-14 4.9398437e-15 -1.1894498e-14) triclinic box = (-3.2458306e-06 -3.2458306e-06 -3.2458306e-06) to (6.6474613 6.6474613 6.6474613) with tilt (-1.3190013e-14 4.9398437e-15 -1.1894498e-14) triclinic box = (-3.2458306e-06 -3.2458306e-06 -3.2458306e-06) to (6.6474613 6.6474613 6.6474613) with tilt (-1.3193307e-14 4.9398437e-15 -1.1894498e-14) triclinic box = (-3.2458306e-06 -3.2458306e-06 -3.2458306e-06) to (6.6474613 6.6474613 6.6474613) with tilt (-1.3193307e-14 4.9410774e-15 -1.1894498e-14) triclinic box = (-3.2458306e-06 -3.2458306e-06 -3.2458306e-06) to (6.6474613 6.6474613 6.6474613) with tilt (-1.3193307e-14 4.9410774e-15 -1.1897469e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1816041 estimated absolute RMS force accuracy = 1.5921474e-05 estimated relative force accuracy = 1.1056852e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.027166073 -12.384801 694495.76 688848.81 697073.65 0.59952446 4858.7472 -3.442644 -12.384801 694495.76 688848.81 697073.65 0.59952446 4858.7472 -3.442644 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30468 ave 30468 max 30468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30468 Ave neighs/atom = 1523.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2466411e-06 -3.2458306e-06 -3.2458306e-06) to (6.6491211 6.6474613 6.6474613) with tilt (-1.3193307e-14 4.9410774e-15 -1.1897469e-14) triclinic box = (-3.2466411e-06 -3.2466411e-06 -3.2458306e-06) to (6.6491211 6.6491211 6.6474613) with tilt (-1.3193307e-14 4.9410774e-15 -1.1897469e-14) triclinic box = (-3.2466411e-06 -3.2466411e-06 -3.2466411e-06) to (6.6491211 6.6491211 6.6491211) with tilt (-1.3193307e-14 4.9410774e-15 -1.1897469e-14) triclinic box = (-3.2466411e-06 -3.2466411e-06 -3.2466411e-06) to (6.6491211 6.6491211 6.6491211) with tilt (-1.3196601e-14 4.9410774e-15 -1.1897469e-14) triclinic box = (-3.2466411e-06 -3.2466411e-06 -3.2466411e-06) to (6.6491211 6.6491211 6.6491211) with tilt (-1.3196601e-14 4.9423111e-15 -1.1897469e-14) triclinic box = (-3.2466411e-06 -3.2466411e-06 -3.2466411e-06) to (6.6491211 6.6491211 6.6491211) with tilt (-1.3196601e-14 4.9423111e-15 -1.190044e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18160152 estimated absolute RMS force accuracy = 1.5920389e-05 estimated relative force accuracy = 1.1056098e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.032635103 -12.38396 692999.68 687305.13 695569.42 0.61394321 4950.3592 -3.4437436 -12.38396 692999.68 687305.13 695569.42 0.61394321 4950.3592 -3.4437436 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30450 ave 30450 max 30450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30450 Ave neighs/atom = 1522.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2474515e-06 -3.2466411e-06 -3.2466411e-06) to (6.6507809 6.6491211 6.6491211) with tilt (-1.3196601e-14 4.9423111e-15 -1.190044e-14) triclinic box = (-3.2474515e-06 -3.2474515e-06 -3.2466411e-06) to (6.6507809 6.6507809 6.6491211) with tilt (-1.3196601e-14 4.9423111e-15 -1.190044e-14) triclinic box = (-3.2474515e-06 -3.2474515e-06 -3.2474515e-06) to (6.6507809 6.6507809 6.6507809) with tilt (-1.3196601e-14 4.9423111e-15 -1.190044e-14) triclinic box = (-3.2474515e-06 -3.2474515e-06 -3.2474515e-06) to (6.6507809 6.6507809 6.6507809) with tilt (-1.3199896e-14 4.9423111e-15 -1.190044e-14) triclinic box = (-3.2474515e-06 -3.2474515e-06 -3.2474515e-06) to (6.6507809 6.6507809 6.6507809) with tilt (-1.3199896e-14 4.9435448e-15 -1.190044e-14) triclinic box = (-3.2474515e-06 -3.2474515e-06 -3.2474515e-06) to (6.6507809 6.6507809 6.6507809) with tilt (-1.3199896e-14 4.9435448e-15 -1.190341e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18159894 estimated absolute RMS force accuracy = 1.5919305e-05 estimated relative force accuracy = 1.1055345e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.038085897 -12.383121 691505.11 685763.53 694067.68 0.59993139 5041.5108 -3.475869 -12.383121 691505.11 685763.53 694067.68 0.59993139 5041.5108 -3.475869 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30426 ave 30426 max 30426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30426 Ave neighs/atom = 1521.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.248262e-06 -3.2474515e-06 -3.2474515e-06) to (6.6524407 6.6507809 6.6507809) with tilt (-1.3199896e-14 4.9435448e-15 -1.190341e-14) triclinic box = (-3.248262e-06 -3.248262e-06 -3.2474515e-06) to (6.6524407 6.6524407 6.6507809) with tilt (-1.3199896e-14 4.9435448e-15 -1.190341e-14) triclinic box = (-3.248262e-06 -3.248262e-06 -3.248262e-06) to (6.6524407 6.6524407 6.6524407) with tilt (-1.3199896e-14 4.9435448e-15 -1.190341e-14) triclinic box = (-3.248262e-06 -3.248262e-06 -3.248262e-06) to (6.6524407 6.6524407 6.6524407) with tilt (-1.320319e-14 4.9435448e-15 -1.190341e-14) triclinic box = (-3.248262e-06 -3.248262e-06 -3.248262e-06) to (6.6524407 6.6524407 6.6524407) with tilt (-1.320319e-14 4.9447786e-15 -1.190341e-14) triclinic box = (-3.248262e-06 -3.248262e-06 -3.248262e-06) to (6.6524407 6.6524407 6.6524407) with tilt (-1.320319e-14 4.9447786e-15 -1.1906381e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18159636 estimated absolute RMS force accuracy = 1.5918222e-05 estimated relative force accuracy = 1.1054593e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.043522258 -12.382286 690014.19 684225.52 692569.12 0.58563468 5132.6328 -3.463522 -12.382286 690014.19 684225.52 692569.12 0.58563468 5132.6328 -3.463522 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30374 ave 30374 max 30374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30374 Ave neighs/atom = 1518.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2490724e-06 -3.248262e-06 -3.248262e-06) to (6.6541005 6.6524407 6.6524407) with tilt (-1.320319e-14 4.9447786e-15 -1.1906381e-14) triclinic box = (-3.2490724e-06 -3.2490724e-06 -3.248262e-06) to (6.6541005 6.6541005 6.6524407) with tilt (-1.320319e-14 4.9447786e-15 -1.1906381e-14) triclinic box = (-3.2490724e-06 -3.2490724e-06 -3.2490724e-06) to (6.6541005 6.6541005 6.6541005) with tilt (-1.320319e-14 4.9447786e-15 -1.1906381e-14) triclinic box = (-3.2490724e-06 -3.2490724e-06 -3.2490724e-06) to (6.6541005 6.6541005 6.6541005) with tilt (-1.3206484e-14 4.9447786e-15 -1.1906381e-14) triclinic box = (-3.2490724e-06 -3.2490724e-06 -3.2490724e-06) to (6.6541005 6.6541005 6.6541005) with tilt (-1.3206484e-14 4.9460123e-15 -1.1906381e-14) triclinic box = (-3.2490724e-06 -3.2490724e-06 -3.2490724e-06) to (6.6541005 6.6541005 6.6541005) with tilt (-1.3206484e-14 4.9460123e-15 -1.1909352e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18159379 estimated absolute RMS force accuracy = 1.591714e-05 estimated relative force accuracy = 1.1053842e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.048950113 -12.381432 688527.59 682692.74 691074.5 0.58217095 5223.4283 -3.523655 -12.381432 688527.59 682692.74 691074.5 0.58217095 5223.4283 -3.523655 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30274 ave 30274 max 30274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30274 Ave neighs/atom = 1513.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2498829e-06 -3.2490724e-06 -3.2490724e-06) to (6.6557603 6.6541005 6.6541005) with tilt (-1.3206484e-14 4.9460123e-15 -1.1909352e-14) triclinic box = (-3.2498829e-06 -3.2498829e-06 -3.2490724e-06) to (6.6557603 6.6557603 6.6541005) with tilt (-1.3206484e-14 4.9460123e-15 -1.1909352e-14) triclinic box = (-3.2498829e-06 -3.2498829e-06 -3.2498828e-06) to (6.6557603 6.6557603 6.6557603) with tilt (-1.3206484e-14 4.9460123e-15 -1.1909352e-14) triclinic box = (-3.2498829e-06 -3.2498829e-06 -3.2498828e-06) to (6.6557603 6.6557603 6.6557603) with tilt (-1.3209778e-14 4.9460123e-15 -1.1909352e-14) triclinic box = (-3.2498829e-06 -3.2498829e-06 -3.2498828e-06) to (6.6557603 6.6557603 6.6557603) with tilt (-1.3209778e-14 4.947246e-15 -1.1909352e-14) triclinic box = (-3.2498829e-06 -3.2498829e-06 -3.2498828e-06) to (6.6557603 6.6557603 6.6557603) with tilt (-1.3209778e-14 4.947246e-15 -1.1912322e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18159121 estimated absolute RMS force accuracy = 1.5916059e-05 estimated relative force accuracy = 1.1053091e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.054354862 -12.380588 687043.34 681160.78 689581.04 0.58624748 5313.4918 -3.5476254 -12.380588 687043.34 681160.78 689581.04 0.58624748 5313.4918 -3.5476254 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30242 ave 30242 max 30242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30242 Ave neighs/atom = 1512.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2506933e-06 -3.2498829e-06 -3.2498828e-06) to (6.6574201 6.6557603 6.6557603) with tilt (-1.3209778e-14 4.947246e-15 -1.1912322e-14) triclinic box = (-3.2506933e-06 -3.2506933e-06 -3.2498828e-06) to (6.6574201 6.6574201 6.6557603) with tilt (-1.3209778e-14 4.947246e-15 -1.1912322e-14) triclinic box = (-3.2506933e-06 -3.2506933e-06 -3.2506933e-06) to (6.6574201 6.6574201 6.6574201) with tilt (-1.3209778e-14 4.947246e-15 -1.1912322e-14) triclinic box = (-3.2506933e-06 -3.2506933e-06 -3.2506933e-06) to (6.6574201 6.6574201 6.6574201) with tilt (-1.3213072e-14 4.947246e-15 -1.1912322e-14) triclinic box = (-3.2506933e-06 -3.2506933e-06 -3.2506933e-06) to (6.6574201 6.6574201 6.6574201) with tilt (-1.3213072e-14 4.9484797e-15 -1.1912322e-14) triclinic box = (-3.2506933e-06 -3.2506933e-06 -3.2506933e-06) to (6.6574201 6.6574201 6.6574201) with tilt (-1.3213072e-14 4.9484797e-15 -1.1915293e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18158864 estimated absolute RMS force accuracy = 1.5914979e-05 estimated relative force accuracy = 1.1052341e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.059750824 -12.379744 685561.96 679633.45 688092.61 0.57328302 5403.4338 -3.5314836 -12.379744 685561.96 679633.45 688092.61 0.57328302 5403.4338 -3.5314836 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30222 ave 30222 max 30222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30222 Ave neighs/atom = 1511.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2515038e-06 -3.2506933e-06 -3.2506933e-06) to (6.6590799 6.6574201 6.6574201) with tilt (-1.3213072e-14 4.9484797e-15 -1.1915293e-14) triclinic box = (-3.2515038e-06 -3.2515037e-06 -3.2506933e-06) to (6.6590799 6.6590799 6.6574201) with tilt (-1.3213072e-14 4.9484797e-15 -1.1915293e-14) triclinic box = (-3.2515038e-06 -3.2515037e-06 -3.2515037e-06) to (6.6590799 6.6590799 6.6590799) with tilt (-1.3213072e-14 4.9484797e-15 -1.1915293e-14) triclinic box = (-3.2515038e-06 -3.2515037e-06 -3.2515037e-06) to (6.6590799 6.6590799 6.6590799) with tilt (-1.3216367e-14 4.9484797e-15 -1.1915293e-14) triclinic box = (-3.2515038e-06 -3.2515037e-06 -3.2515037e-06) to (6.6590799 6.6590799 6.6590799) with tilt (-1.3216367e-14 4.9497135e-15 -1.1915293e-14) triclinic box = (-3.2515038e-06 -3.2515037e-06 -3.2515037e-06) to (6.6590799 6.6590799 6.6590799) with tilt (-1.3216367e-14 4.9497135e-15 -1.1918264e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18158607 estimated absolute RMS force accuracy = 1.59139e-05 estimated relative force accuracy = 1.1051592e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.065132078 -12.378884 684085.21 678110.18 686608.42 0.56779254 5493.0532 -3.5806879 -12.378884 684085.21 678110.18 686608.42 0.56779254 5493.0532 -3.5806879 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30202 ave 30202 max 30202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30202 Ave neighs/atom = 1510.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2523142e-06 -3.2515037e-06 -3.2515037e-06) to (6.6607397 6.6590799 6.6590799) with tilt (-1.3216367e-14 4.9497135e-15 -1.1918264e-14) triclinic box = (-3.2523142e-06 -3.2523142e-06 -3.2515037e-06) to (6.6607397 6.6607397 6.6590799) with tilt (-1.3216367e-14 4.9497135e-15 -1.1918264e-14) triclinic box = (-3.2523142e-06 -3.2523142e-06 -3.2523142e-06) to (6.6607397 6.6607397 6.6607397) with tilt (-1.3216367e-14 4.9497135e-15 -1.1918264e-14) triclinic box = (-3.2523142e-06 -3.2523142e-06 -3.2523142e-06) to (6.6607397 6.6607397 6.6607397) with tilt (-1.3219661e-14 4.9497135e-15 -1.1918264e-14) triclinic box = (-3.2523142e-06 -3.2523142e-06 -3.2523142e-06) to (6.6607397 6.6607397 6.6607397) with tilt (-1.3219661e-14 4.9509472e-15 -1.1918264e-14) triclinic box = (-3.2523142e-06 -3.2523142e-06 -3.2523142e-06) to (6.6607397 6.6607397 6.6607397) with tilt (-1.3219661e-14 4.9509472e-15 -1.1921234e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18158349 estimated absolute RMS force accuracy = 1.5912822e-05 estimated relative force accuracy = 1.1050844e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.070497393 -12.378032 682609.5 676587.95 685125.44 0.60383077 5583.0847 -3.5744491 -12.378032 682609.5 676587.95 685125.44 0.60383077 5583.0847 -3.5744491 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30182 ave 30182 max 30182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30182 Ave neighs/atom = 1509.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2531246e-06 -3.2523142e-06 -3.2523142e-06) to (6.6623995 6.6607397 6.6607397) with tilt (-1.3219661e-14 4.9509472e-15 -1.1921234e-14) triclinic box = (-3.2531246e-06 -3.2531246e-06 -3.2523142e-06) to (6.6623995 6.6623995 6.6607397) with tilt (-1.3219661e-14 4.9509472e-15 -1.1921234e-14) triclinic box = (-3.2531246e-06 -3.2531246e-06 -3.2531246e-06) to (6.6623995 6.6623995 6.6623995) with tilt (-1.3219661e-14 4.9509472e-15 -1.1921234e-14) triclinic box = (-3.2531246e-06 -3.2531246e-06 -3.2531246e-06) to (6.6623995 6.6623995 6.6623995) with tilt (-1.3222955e-14 4.9509472e-15 -1.1921234e-14) triclinic box = (-3.2531246e-06 -3.2531246e-06 -3.2531246e-06) to (6.6623995 6.6623995 6.6623995) with tilt (-1.3222955e-14 4.9521809e-15 -1.1921234e-14) triclinic box = (-3.2531246e-06 -3.2531246e-06 -3.2531246e-06) to (6.6623995 6.6623995 6.6623995) with tilt (-1.3222955e-14 4.9521809e-15 -1.1924205e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18158092 estimated absolute RMS force accuracy = 1.5911746e-05 estimated relative force accuracy = 1.1050096e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.075843237 -12.377175 681136.91 675069.1 683646.2 0.56759587 5672.1388 -3.6231608 -12.377175 681136.91 675069.1 683646.2 0.56759587 5672.1388 -3.6231608 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30150 ave 30150 max 30150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30150 Ave neighs/atom = 1507.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2539351e-06 -3.2531246e-06 -3.2531246e-06) to (6.6640593 6.6623995 6.6623995) with tilt (-1.3222955e-14 4.9521809e-15 -1.1924205e-14) triclinic box = (-3.2539351e-06 -3.2539351e-06 -3.2531246e-06) to (6.6640593 6.6640593 6.6623995) with tilt (-1.3222955e-14 4.9521809e-15 -1.1924205e-14) triclinic box = (-3.2539351e-06 -3.2539351e-06 -3.2539351e-06) to (6.6640593 6.6640593 6.6640593) with tilt (-1.3222955e-14 4.9521809e-15 -1.1924205e-14) triclinic box = (-3.2539351e-06 -3.2539351e-06 -3.2539351e-06) to (6.6640593 6.6640593 6.6640593) with tilt (-1.3226249e-14 4.9521809e-15 -1.1924205e-14) triclinic box = (-3.2539351e-06 -3.2539351e-06 -3.2539351e-06) to (6.6640593 6.6640593 6.6640593) with tilt (-1.3226249e-14 4.9534147e-15 -1.1924205e-14) triclinic box = (-3.2539351e-06 -3.2539351e-06 -3.2539351e-06) to (6.6640593 6.6640593 6.6640593) with tilt (-1.3226249e-14 4.9534147e-15 -1.1927176e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18157835 estimated absolute RMS force accuracy = 1.591067e-05 estimated relative force accuracy = 1.1049349e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.081186932 -12.376314 679668.68 673555.95 682170.7 0.55777185 5760.8757 -3.6118519 -12.376314 679668.68 673555.95 682170.7 0.55777185 5760.8757 -3.6118519 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30108 ave 30108 max 30108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30108 Ave neighs/atom = 1505.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2547455e-06 -3.2539351e-06 -3.2539351e-06) to (6.665719 6.6640593 6.6640593) with tilt (-1.3226249e-14 4.9534147e-15 -1.1927176e-14) triclinic box = (-3.2547455e-06 -3.2547455e-06 -3.2539351e-06) to (6.665719 6.665719 6.6640593) with tilt (-1.3226249e-14 4.9534147e-15 -1.1927176e-14) triclinic box = (-3.2547455e-06 -3.2547455e-06 -3.2547455e-06) to (6.665719 6.665719 6.665719) with tilt (-1.3226249e-14 4.9534147e-15 -1.1927176e-14) triclinic box = (-3.2547455e-06 -3.2547455e-06 -3.2547455e-06) to (6.665719 6.665719 6.665719) with tilt (-1.3229543e-14 4.9534147e-15 -1.1927176e-14) triclinic box = (-3.2547455e-06 -3.2547455e-06 -3.2547455e-06) to (6.665719 6.665719 6.665719) with tilt (-1.3229543e-14 4.9546484e-15 -1.1927176e-14) triclinic box = (-3.2547455e-06 -3.2547455e-06 -3.2547455e-06) to (6.665719 6.665719 6.665719) with tilt (-1.3229543e-14 4.9546484e-15 -1.1930146e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18157578 estimated absolute RMS force accuracy = 1.5909595e-05 estimated relative force accuracy = 1.1048602e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.086505008 -12.375455 678202.94 672044.4 680697.19 0.5676466 5849.9053 -3.6552742 -12.375455 678202.94 672044.4 680697.19 0.5676466 5849.9053 -3.6552742 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30074 ave 30074 max 30074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30074 Ave neighs/atom = 1503.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.255556e-06 -3.2547455e-06 -3.2547455e-06) to (6.6673788 6.665719 6.665719) with tilt (-1.3229543e-14 4.9546484e-15 -1.1930146e-14) triclinic box = (-3.255556e-06 -3.255556e-06 -3.2547455e-06) to (6.6673788 6.6673788 6.665719) with tilt (-1.3229543e-14 4.9546484e-15 -1.1930146e-14) triclinic box = (-3.255556e-06 -3.255556e-06 -3.255556e-06) to (6.6673788 6.6673788 6.6673788) with tilt (-1.3229543e-14 4.9546484e-15 -1.1930146e-14) triclinic box = (-3.255556e-06 -3.255556e-06 -3.255556e-06) to (6.6673788 6.6673788 6.6673788) with tilt (-1.3232838e-14 4.9546484e-15 -1.1930146e-14) triclinic box = (-3.255556e-06 -3.255556e-06 -3.255556e-06) to (6.6673788 6.6673788 6.6673788) with tilt (-1.3232838e-14 4.9558821e-15 -1.1930146e-14) triclinic box = (-3.255556e-06 -3.255556e-06 -3.255556e-06) to (6.6673788 6.6673788 6.6673788) with tilt (-1.3232838e-14 4.9558821e-15 -1.1933117e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1815732 estimated absolute RMS force accuracy = 1.5908521e-05 estimated relative force accuracy = 1.1047856e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.091805204 -12.374601 676728.11 670524.71 679214.34 0.56319777 5938.2629 -3.6709313 -12.374601 676728.11 670524.71 679214.34 0.56319777 5938.2629 -3.6709313 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30050 ave 30050 max 30050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30050 Ave neighs/atom = 1502.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2563664e-06 -3.255556e-06 -3.255556e-06) to (6.6690386 6.6673788 6.6673788) with tilt (-1.3232838e-14 4.9558821e-15 -1.1933117e-14) triclinic box = (-3.2563664e-06 -3.2563664e-06 -3.255556e-06) to (6.6690386 6.6690386 6.6673788) with tilt (-1.3232838e-14 4.9558821e-15 -1.1933117e-14) triclinic box = (-3.2563664e-06 -3.2563664e-06 -3.2563664e-06) to (6.6690386 6.6690386 6.6690386) with tilt (-1.3232838e-14 4.9558821e-15 -1.1933117e-14) triclinic box = (-3.2563664e-06 -3.2563664e-06 -3.2563664e-06) to (6.6690386 6.6690386 6.6690386) with tilt (-1.3236132e-14 4.9558821e-15 -1.1933117e-14) triclinic box = (-3.2563664e-06 -3.2563664e-06 -3.2563664e-06) to (6.6690386 6.6690386 6.6690386) with tilt (-1.3236132e-14 4.9571158e-15 -1.1933117e-14) triclinic box = (-3.2563664e-06 -3.2563664e-06 -3.2563664e-06) to (6.6690386 6.6690386 6.6690386) with tilt (-1.3236132e-14 4.9571158e-15 -1.1936088e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18157063 estimated absolute RMS force accuracy = 1.5907448e-05 estimated relative force accuracy = 1.1047111e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.097106039 -12.373727 675268.84 669021.02 677749.06 0.53607462 6025.9311 -3.6473283 -12.373727 675268.84 669021.02 677749.06 0.53607462 6025.9311 -3.6473283 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30024 ave 30024 max 30024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30024 Ave neighs/atom = 1501.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2571769e-06 -3.2563664e-06 -3.2563664e-06) to (6.6706984 6.6690386 6.6690386) with tilt (-1.3236132e-14 4.9571158e-15 -1.1936088e-14) triclinic box = (-3.2571769e-06 -3.2571769e-06 -3.2563664e-06) to (6.6706984 6.6706984 6.6690386) with tilt (-1.3236132e-14 4.9571158e-15 -1.1936088e-14) triclinic box = (-3.2571769e-06 -3.2571769e-06 -3.2571768e-06) to (6.6706984 6.6706984 6.6706984) with tilt (-1.3236132e-14 4.9571158e-15 -1.1936088e-14) triclinic box = (-3.2571769e-06 -3.2571769e-06 -3.2571768e-06) to (6.6706984 6.6706984 6.6706984) with tilt (-1.3239426e-14 4.9571158e-15 -1.1936088e-14) triclinic box = (-3.2571769e-06 -3.2571769e-06 -3.2571768e-06) to (6.6706984 6.6706984 6.6706984) with tilt (-1.3239426e-14 4.9583496e-15 -1.1936088e-14) triclinic box = (-3.2571769e-06 -3.2571769e-06 -3.2571768e-06) to (6.6706984 6.6706984 6.6706984) with tilt (-1.3239426e-14 4.9583496e-15 -1.1939058e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156806 estimated absolute RMS force accuracy = 1.5906376e-05 estimated relative force accuracy = 1.1046367e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.10238103 -12.372866 673812.22 667519.62 676284.57 0.49903018 6113.935 -3.6622093 -12.372866 673812.22 667519.62 676284.57 0.49903018 6113.935 -3.6622093 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29976 ave 29976 max 29976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29976 Ave neighs/atom = 1498.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2579873e-06 -3.2571769e-06 -3.2571768e-06) to (6.6723582 6.6706984 6.6706984) with tilt (-1.3239426e-14 4.9583496e-15 -1.1939058e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2571768e-06) to (6.6723582 6.6723582 6.6706984) with tilt (-1.3239426e-14 4.9583496e-15 -1.1939058e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.3239426e-14 4.9583496e-15 -1.1939058e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9583496e-15 -1.1939058e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9595833e-15 -1.1939058e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9595833e-15 -1.1942029e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156549 estimated absolute RMS force accuracy = 1.5905305e-05 estimated relative force accuracy = 1.1045623e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0.10764141 -12.371987 672358.98 666022.27 674824.77 0.54390237 6201.9648 -3.7354129 -12.371987 672358.98 666022.27 674824.77 0.54390237 6201.9648 -3.7354129 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29976 ave 29976 max 29976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29976 Ave neighs/atom = 1498.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 671068.67371307348367 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9595833e-15 -1.1942029e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9595833e-15 -1.1942029e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9595833e-15 -1.1942029e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9595833e-15 -1.1942029e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9595833e-15 -1.1942029e-14) triclinic box = (-3.2579873e-06 -3.2579873e-06 -3.2579873e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.324272e-14 4.9595833e-15 -1.1942029e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156549 estimated absolute RMS force accuracy = 1.5905305e-05 estimated relative force accuracy = 1.1045623e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2260 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2260 0 -12.371987 672358.98 666022.27 674824.77 0.54390237 6201.9648 -3.7354129 -12.371987 672358.98 666022.27 674824.77 0.54390237 6201.9648 -3.7354129 2262 0 -12.371987 672358.97 666022.26 674824.75 0.53183476 6201.9798 -3.7233939 -12.371987 672358.97 666022.26 674824.75 0.53183476 6201.9798 -3.7233939 Loop time of 0.0390248 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.3719870401415 -12.3719870521352 -12.3719870521352 Force two-norm initial, final = 215.48507 215.48507 Force max component initial, final = 125.09614 125.09614 Final line search alpha, max atom move = 3.0494125e-12 3.8146973e-10 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033529 | 0.033529 | 0.033529 | 0.0 | 85.92 Bond | 1.0651e-05 | 1.0651e-05 | 1.0651e-05 | 0.0 | 0.03 Kspace | 0.00017463 | 0.00017463 | 0.00017463 | 0.0 | 0.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.754e-06 | 6.754e-06 | 6.754e-06 | 0.0 | 0.02 Other | | 0.003056 | | | 7.83 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29976 ave 29976 max 29976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29976 Ave neighs/atom = 1498.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156549 estimated absolute RMS force accuracy = 1.5905305e-05 estimated relative force accuracy = 1.1045623e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2262 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2262 0.10764163 -12.371987 672238.72 666022.25 674707.53 -0.032135768 6133.2027 -3.8369253 -12.371987 672238.72 666022.25 674707.53 -0.032135768 6133.2027 -3.8369253 2321 0.0031319866 -12.372333 678403.57 668137.77 680829.2 0.20949282 4541.91 -2.5992236 -12.372333 678403.57 668137.77 680829.2 0.20949282 4541.91 -2.5992236 Loop time of 0.0591874 on 1 procs for 59 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.3719870521353 -12.3723338883788 -12.3723334747254 Force two-norm initial, final = 0.43122339 0.0099563085 Force max component initial, final = 0.10764163 0.0031319866 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 59 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054818 | 0.054818 | 0.054818 | 0.0 | 92.62 Bond | 1.4668e-05 | 1.4668e-05 | 1.4668e-05 | 0.0 | 0.02 Kspace | 0.00026795 | 0.00026795 | 0.00026795 | 0.0 | 0.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037672 | 0.0037672 | 0.0037672 | 0.0 | 6.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003196 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29976 ave 29976 max 29976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29976 Ave neighs/atom = 1498.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 63 =========================== Changing box ... triclinic box = (-3.246744e-06 -3.2630124e-06 -3.2630779e-06) to (6.6389964 6.6723582 6.6723582) with tilt (-1.3545545e-14 9.255366e-11 -7.0021909e-14) triclinic box = (-3.246744e-06 -3.2466973e-06 -3.2630779e-06) to (6.6389964 6.6389964 6.6723582) with tilt (-1.3545545e-14 9.255366e-11 -7.0021909e-14) triclinic box = (-3.246744e-06 -3.2466973e-06 -3.2467625e-06) to (6.6389964 6.6389964 6.6389964) with tilt (-1.3545545e-14 9.255366e-11 -7.0021909e-14) triclinic box = (-3.246744e-06 -3.2466973e-06 -3.2467625e-06) to (6.6389964 6.6389964 6.6389964) with tilt (-1.3477818e-14 9.255366e-11 -7.0021909e-14) triclinic box = (-3.246744e-06 -3.2466973e-06 -3.2467625e-06) to (6.6389964 6.6389964 6.6389964) with tilt (-1.3477818e-14 9.2090892e-11 -7.0021909e-14) triclinic box = (-3.246744e-06 -3.2466973e-06 -3.2467625e-06) to (6.6389964 6.6389964 6.6389964) with tilt (-1.3477818e-14 9.2090892e-11 -6.9671799e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161725 estimated absolute RMS force accuracy = 1.5927023e-05 estimated relative force accuracy = 1.1060705e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.11232384 -12.388689 708458.07 699008.24 711031.7 0.25159624 2703.782 -2.3459995 -12.388689 708458.07 699008.24 711031.7 0.25159624 2703.782 -2.3459995 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30566 ave 30566 max 30566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30566 Ave neighs/atom = 1528.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2475598e-06 -3.2466973e-06 -3.2467625e-06) to (6.6406645 6.6389964 6.6389964) with tilt (-1.3477818e-14 9.2090892e-11 -6.9671799e-14) triclinic box = (-3.2475598e-06 -3.2475131e-06 -3.2467625e-06) to (6.6406645 6.6406645 6.6389964) with tilt (-1.3477818e-14 9.2090892e-11 -6.9671799e-14) triclinic box = (-3.2475598e-06 -3.2475131e-06 -3.2475783e-06) to (6.6406645 6.6406645 6.6406645) with tilt (-1.3477818e-14 9.2090892e-11 -6.9671799e-14) triclinic box = (-3.2475598e-06 -3.2475131e-06 -3.2475783e-06) to (6.6406645 6.6406645 6.6406645) with tilt (-1.3481204e-14 9.2090892e-11 -6.9671799e-14) triclinic box = (-3.2475598e-06 -3.2475131e-06 -3.2475783e-06) to (6.6406645 6.6406645 6.6406645) with tilt (-1.3481204e-14 9.211403e-11 -6.9671799e-14) triclinic box = (-3.2475598e-06 -3.2475131e-06 -3.2475783e-06) to (6.6406645 6.6406645 6.6406645) with tilt (-1.3481204e-14 9.211403e-11 -6.9689304e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161466 estimated absolute RMS force accuracy = 1.5925927e-05 estimated relative force accuracy = 1.1059944e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.10650375 -12.387896 706925.95 697433 709491.15 0.20694736 2798.607 -2.3692745 -12.387896 706925.95 697433 709491.15 0.20694736 2798.607 -2.3692745 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30550 ave 30550 max 30550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30550 Ave neighs/atom = 1527.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2483755e-06 -3.2475131e-06 -3.2475783e-06) to (6.6423326 6.6406645 6.6406645) with tilt (-1.3481204e-14 9.211403e-11 -6.9689304e-14) triclinic box = (-3.2483755e-06 -3.2483288e-06 -3.2475783e-06) to (6.6423326 6.6423326 6.6406645) with tilt (-1.3481204e-14 9.211403e-11 -6.9689304e-14) triclinic box = (-3.2483755e-06 -3.2483288e-06 -3.248394e-06) to (6.6423326 6.6423326 6.6423326) with tilt (-1.3481204e-14 9.211403e-11 -6.9689304e-14) triclinic box = (-3.2483755e-06 -3.2483288e-06 -3.248394e-06) to (6.6423326 6.6423326 6.6423326) with tilt (-1.348459e-14 9.211403e-11 -6.9689304e-14) triclinic box = (-3.2483755e-06 -3.2483288e-06 -3.248394e-06) to (6.6423326 6.6423326 6.6423326) with tilt (-1.348459e-14 9.2137168e-11 -6.9689304e-14) triclinic box = (-3.2483755e-06 -3.2483288e-06 -3.248394e-06) to (6.6423326 6.6423326 6.6423326) with tilt (-1.348459e-14 9.2137168e-11 -6.970681e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18161206 estimated absolute RMS force accuracy = 1.5924833e-05 estimated relative force accuracy = 1.1059184e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.10069635 -12.387097 705396.89 695861.43 707954.83 0.24396146 2893.0835 -2.3743192 -12.387097 705396.89 695861.43 707954.83 0.24396146 2893.0835 -2.3743192 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30518 ave 30518 max 30518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30518 Ave neighs/atom = 1525.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2491913e-06 -3.2483288e-06 -3.248394e-06) to (6.6440007 6.6423326 6.6423326) with tilt (-1.348459e-14 9.2137168e-11 -6.970681e-14) triclinic box = (-3.2491913e-06 -3.2491446e-06 -3.248394e-06) to (6.6440007 6.6440007 6.6423326) with tilt (-1.348459e-14 9.2137168e-11 -6.970681e-14) triclinic box = (-3.2491913e-06 -3.2491446e-06 -3.2492098e-06) to (6.6440007 6.6440007 6.6440007) with tilt (-1.348459e-14 9.2137168e-11 -6.970681e-14) triclinic box = (-3.2491913e-06 -3.2491446e-06 -3.2492098e-06) to (6.6440007 6.6440007 6.6440007) with tilt (-1.3487977e-14 9.2137168e-11 -6.970681e-14) triclinic box = (-3.2491913e-06 -3.2491446e-06 -3.2492098e-06) to (6.6440007 6.6440007 6.6440007) with tilt (-1.3487977e-14 9.2160307e-11 -6.970681e-14) triclinic box = (-3.2491913e-06 -3.2491446e-06 -3.2492098e-06) to (6.6440007 6.6440007 6.6440007) with tilt (-1.3487977e-14 9.2160307e-11 -6.9724315e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18160947 estimated absolute RMS force accuracy = 1.5923739e-05 estimated relative force accuracy = 1.1058425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.094907183 -12.386298 703870.18 694293.48 706421.07 0.21824888 2987.0147 -2.3941272 -12.386298 703870.18 694293.48 706421.07 0.21824888 2987.0147 -2.3941272 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30518 ave 30518 max 30518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30518 Ave neighs/atom = 1525.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2500071e-06 -3.2491446e-06 -3.2492098e-06) to (6.6456688 6.6440007 6.6440007) with tilt (-1.3487977e-14 9.2160307e-11 -6.9724315e-14) triclinic box = (-3.2500071e-06 -3.2499603e-06 -3.2492098e-06) to (6.6456688 6.6456688 6.6440007) with tilt (-1.3487977e-14 9.2160307e-11 -6.9724315e-14) triclinic box = (-3.2500071e-06 -3.2499603e-06 -3.2500256e-06) to (6.6456688 6.6456688 6.6456688) with tilt (-1.3487977e-14 9.2160307e-11 -6.9724315e-14) triclinic box = (-3.2500071e-06 -3.2499603e-06 -3.2500256e-06) to (6.6456688 6.6456688 6.6456688) with tilt (-1.3491363e-14 9.2160307e-11 -6.9724315e-14) triclinic box = (-3.2500071e-06 -3.2499603e-06 -3.2500256e-06) to (6.6456688 6.6456688 6.6456688) with tilt (-1.3491363e-14 9.2183445e-11 -6.9724315e-14) triclinic box = (-3.2500071e-06 -3.2499603e-06 -3.2500256e-06) to (6.6456688 6.6456688 6.6456688) with tilt (-1.3491363e-14 9.2183445e-11 -6.9741821e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18160688 estimated absolute RMS force accuracy = 1.5922647e-05 estimated relative force accuracy = 1.1057666e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.089128971 -12.3855 702347.07 692728.69 704890.11 0.23858738 3080.8416 -2.4218727 -12.3855 702347.07 692728.69 704890.11 0.23858738 3080.8416 -2.4218727 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30486 ave 30486 max 30486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30486 Ave neighs/atom = 1524.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2508228e-06 -3.2499603e-06 -3.2500256e-06) to (6.6473369 6.6456688 6.6456688) with tilt (-1.3491363e-14 9.2183445e-11 -6.9741821e-14) triclinic box = (-3.2508228e-06 -3.2507761e-06 -3.2500256e-06) to (6.6473369 6.6473369 6.6456688) with tilt (-1.3491363e-14 9.2183445e-11 -6.9741821e-14) triclinic box = (-3.2508228e-06 -3.2507761e-06 -3.2508414e-06) to (6.6473369 6.6473369 6.6473369) with tilt (-1.3491363e-14 9.2183445e-11 -6.9741821e-14) triclinic box = (-3.2508228e-06 -3.2507761e-06 -3.2508414e-06) to (6.6473369 6.6473369 6.6473369) with tilt (-1.349475e-14 9.2183445e-11 -6.9741821e-14) triclinic box = (-3.2508228e-06 -3.2507761e-06 -3.2508414e-06) to (6.6473369 6.6473369 6.6473369) with tilt (-1.349475e-14 9.2206584e-11 -6.9741821e-14) triclinic box = (-3.2508228e-06 -3.2507761e-06 -3.2508414e-06) to (6.6473369 6.6473369 6.6473369) with tilt (-1.349475e-14 9.2206584e-11 -6.9759326e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18160429 estimated absolute RMS force accuracy = 1.5921555e-05 estimated relative force accuracy = 1.1056908e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.083368875 -12.384697 700827.31 691166.86 703362.92 0.2205382 3174.5897 -2.4116314 -12.384697 700827.31 691166.86 703362.92 0.2205382 3174.5897 -2.4116314 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30462 ave 30462 max 30462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30462 Ave neighs/atom = 1523.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2516386e-06 -3.2507761e-06 -3.2508414e-06) to (6.649005 6.6473369 6.6473369) with tilt (-1.349475e-14 9.2206584e-11 -6.9759326e-14) triclinic box = (-3.2516386e-06 -3.2515918e-06 -3.2508414e-06) to (6.649005 6.649005 6.6473369) with tilt (-1.349475e-14 9.2206584e-11 -6.9759326e-14) triclinic box = (-3.2516386e-06 -3.2515918e-06 -3.2516571e-06) to (6.649005 6.649005 6.649005) with tilt (-1.349475e-14 9.2206584e-11 -6.9759326e-14) triclinic box = (-3.2516386e-06 -3.2515918e-06 -3.2516571e-06) to (6.649005 6.649005 6.649005) with tilt (-1.3498136e-14 9.2206584e-11 -6.9759326e-14) triclinic box = (-3.2516386e-06 -3.2515918e-06 -3.2516571e-06) to (6.649005 6.649005 6.649005) with tilt (-1.3498136e-14 9.2229722e-11 -6.9759326e-14) triclinic box = (-3.2516386e-06 -3.2515918e-06 -3.2516571e-06) to (6.649005 6.649005 6.649005) with tilt (-1.3498136e-14 9.2229722e-11 -6.9776832e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1816017 estimated absolute RMS force accuracy = 1.5920465e-05 estimated relative force accuracy = 1.1056151e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.077620219 -12.383889 699310.71 689608.86 701839.24 0.24179869 3267.4151 -2.4139657 -12.383889 699310.71 689608.86 701839.24 0.24179869 3267.4151 -2.4139657 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30454 ave 30454 max 30454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30454 Ave neighs/atom = 1522.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2524543e-06 -3.2515918e-06 -3.2516571e-06) to (6.650673 6.649005 6.649005) with tilt (-1.3498136e-14 9.2229722e-11 -6.9776832e-14) triclinic box = (-3.2524543e-06 -3.2524076e-06 -3.2516571e-06) to (6.650673 6.650673 6.649005) with tilt (-1.3498136e-14 9.2229722e-11 -6.9776832e-14) triclinic box = (-3.2524543e-06 -3.2524076e-06 -3.2524729e-06) to (6.650673 6.650673 6.650673) with tilt (-1.3498136e-14 9.2229722e-11 -6.9776832e-14) triclinic box = (-3.2524543e-06 -3.2524076e-06 -3.2524729e-06) to (6.650673 6.650673 6.650673) with tilt (-1.3501522e-14 9.2229722e-11 -6.9776832e-14) triclinic box = (-3.2524543e-06 -3.2524076e-06 -3.2524729e-06) to (6.650673 6.650673 6.650673) with tilt (-1.3501522e-14 9.225286e-11 -6.9776832e-14) triclinic box = (-3.2524543e-06 -3.2524076e-06 -3.2524729e-06) to (6.650673 6.650673 6.650673) with tilt (-1.3501522e-14 9.225286e-11 -6.9794337e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18159911 estimated absolute RMS force accuracy = 1.5919375e-05 estimated relative force accuracy = 1.1055394e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.071895204 -12.383077 697797.74 688054.55 700318.77 0.21316108 3360.0468 -2.422396 -12.383077 697797.74 688054.55 700318.77 0.21316108 3360.0468 -2.422396 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30404 ave 30404 max 30404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30404 Ave neighs/atom = 1520.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2532701e-06 -3.2524076e-06 -3.2524729e-06) to (6.6523411 6.650673 6.650673) with tilt (-1.3501522e-14 9.225286e-11 -6.9794337e-14) triclinic box = (-3.2532701e-06 -3.2532233e-06 -3.2524729e-06) to (6.6523411 6.6523411 6.650673) with tilt (-1.3501522e-14 9.225286e-11 -6.9794337e-14) triclinic box = (-3.2532701e-06 -3.2532233e-06 -3.2532887e-06) to (6.6523411 6.6523411 6.6523411) with tilt (-1.3501522e-14 9.225286e-11 -6.9794337e-14) triclinic box = (-3.2532701e-06 -3.2532233e-06 -3.2532887e-06) to (6.6523411 6.6523411 6.6523411) with tilt (-1.3504909e-14 9.225286e-11 -6.9794337e-14) triclinic box = (-3.2532701e-06 -3.2532233e-06 -3.2532887e-06) to (6.6523411 6.6523411 6.6523411) with tilt (-1.3504909e-14 9.2275999e-11 -6.9794337e-14) triclinic box = (-3.2532701e-06 -3.2532233e-06 -3.2532887e-06) to (6.6523411 6.6523411 6.6523411) with tilt (-1.3504909e-14 9.2275999e-11 -6.9811843e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18159652 estimated absolute RMS force accuracy = 1.5918287e-05 estimated relative force accuracy = 1.1054639e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.066259894 -12.38227 696287.04 686503.11 698800.8 0.21415811 3452.9307 -2.4588857 -12.38227 696287.04 686503.11 698800.8 0.21415811 3452.9307 -2.4588857 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30346 ave 30346 max 30346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30346 Ave neighs/atom = 1517.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2540859e-06 -3.2532233e-06 -3.2532887e-06) to (6.6540092 6.6523411 6.6523411) with tilt (-1.3504909e-14 9.2275999e-11 -6.9811843e-14) triclinic box = (-3.2540859e-06 -3.2540391e-06 -3.2532887e-06) to (6.6540092 6.6540092 6.6523411) with tilt (-1.3504909e-14 9.2275999e-11 -6.9811843e-14) triclinic box = (-3.2540859e-06 -3.2540391e-06 -3.2541044e-06) to (6.6540092 6.6540092 6.6540092) with tilt (-1.3504909e-14 9.2275999e-11 -6.9811843e-14) triclinic box = (-3.2540859e-06 -3.2540391e-06 -3.2541044e-06) to (6.6540092 6.6540092 6.6540092) with tilt (-1.3508295e-14 9.2275999e-11 -6.9811843e-14) triclinic box = (-3.2540859e-06 -3.2540391e-06 -3.2541044e-06) to (6.6540092 6.6540092 6.6540092) with tilt (-1.3508295e-14 9.2299137e-11 -6.9811843e-14) triclinic box = (-3.2540859e-06 -3.2540391e-06 -3.2541044e-06) to (6.6540092 6.6540092 6.6540092) with tilt (-1.3508295e-14 9.2299137e-11 -6.9829348e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18159393 estimated absolute RMS force accuracy = 1.59172e-05 estimated relative force accuracy = 1.1053883e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.060710927 -12.381458 694780.22 684955.25 697285.04 0.21457248 3545.1646 -2.4860027 -12.381458 694780.22 684955.25 697285.04 0.21457248 3545.1646 -2.4860027 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30290 ave 30290 max 30290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30290 Ave neighs/atom = 1514.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2549016e-06 -3.2540391e-06 -3.2541044e-06) to (6.6556773 6.6540092 6.6540092) with tilt (-1.3508295e-14 9.2299137e-11 -6.9829348e-14) triclinic box = (-3.2549016e-06 -3.2548548e-06 -3.2541044e-06) to (6.6556773 6.6556773 6.6540092) with tilt (-1.3508295e-14 9.2299137e-11 -6.9829348e-14) triclinic box = (-3.2549016e-06 -3.2548548e-06 -3.2549202e-06) to (6.6556773 6.6556773 6.6556773) with tilt (-1.3508295e-14 9.2299137e-11 -6.9829348e-14) triclinic box = (-3.2549016e-06 -3.2548548e-06 -3.2549202e-06) to (6.6556773 6.6556773 6.6556773) with tilt (-1.3511681e-14 9.2299137e-11 -6.9829348e-14) triclinic box = (-3.2549016e-06 -3.2548548e-06 -3.2549202e-06) to (6.6556773 6.6556773 6.6556773) with tilt (-1.3511681e-14 9.2322276e-11 -6.9829348e-14) triclinic box = (-3.2549016e-06 -3.2548548e-06 -3.2549202e-06) to (6.6556773 6.6556773 6.6556773) with tilt (-1.3511681e-14 9.2322276e-11 -6.9846854e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18159134 estimated absolute RMS force accuracy = 1.5916113e-05 estimated relative force accuracy = 1.1053129e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.055177959 -12.380633 693277.59 683411 695774.45 0.22416291 3636.9527 -2.4391888 -12.380633 693277.59 683411 695774.45 0.22416291 3636.9527 -2.4391888 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30246 ave 30246 max 30246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30246 Ave neighs/atom = 1512.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2557174e-06 -3.2548548e-06 -3.2549202e-06) to (6.6573454 6.6556773 6.6556773) with tilt (-1.3511681e-14 9.2322276e-11 -6.9846854e-14) triclinic box = (-3.2557174e-06 -3.2556706e-06 -3.2549202e-06) to (6.6573454 6.6573454 6.6556773) with tilt (-1.3511681e-14 9.2322276e-11 -6.9846854e-14) triclinic box = (-3.2557174e-06 -3.2556706e-06 -3.255736e-06) to (6.6573454 6.6573454 6.6573454) with tilt (-1.3511681e-14 9.2322276e-11 -6.9846854e-14) triclinic box = (-3.2557174e-06 -3.2556706e-06 -3.255736e-06) to (6.6573454 6.6573454 6.6573454) with tilt (-1.3515068e-14 9.2322276e-11 -6.9846854e-14) triclinic box = (-3.2557174e-06 -3.2556706e-06 -3.255736e-06) to (6.6573454 6.6573454 6.6573454) with tilt (-1.3515068e-14 9.2345414e-11 -6.9846854e-14) triclinic box = (-3.2557174e-06 -3.2556706e-06 -3.255736e-06) to (6.6573454 6.6573454 6.6573454) with tilt (-1.3515068e-14 9.2345414e-11 -6.9864359e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18158875 estimated absolute RMS force accuracy = 1.5915028e-05 estimated relative force accuracy = 1.1052375e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.049650996 -12.379816 691777.74 681870.72 694268.12 0.20944647 3728.8457 -2.4836894 -12.379816 691777.74 681870.72 694268.12 0.20944647 3728.8457 -2.4836894 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30202 ave 30202 max 30202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30202 Ave neighs/atom = 1510.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2565332e-06 -3.2556706e-06 -3.255736e-06) to (6.6590135 6.6573454 6.6573454) with tilt (-1.3515068e-14 9.2345414e-11 -6.9864359e-14) triclinic box = (-3.2565332e-06 -3.2564864e-06 -3.255736e-06) to (6.6590135 6.6590135 6.6573454) with tilt (-1.3515068e-14 9.2345414e-11 -6.9864359e-14) triclinic box = (-3.2565332e-06 -3.2564864e-06 -3.2565517e-06) to (6.6590135 6.6590135 6.6590135) with tilt (-1.3515068e-14 9.2345414e-11 -6.9864359e-14) triclinic box = (-3.2565332e-06 -3.2564864e-06 -3.2565517e-06) to (6.6590135 6.6590135 6.6590135) with tilt (-1.3518454e-14 9.2345414e-11 -6.9864359e-14) triclinic box = (-3.2565332e-06 -3.2564864e-06 -3.2565517e-06) to (6.6590135 6.6590135 6.6590135) with tilt (-1.3518454e-14 9.2368553e-11 -6.9864359e-14) triclinic box = (-3.2565332e-06 -3.2564864e-06 -3.2565517e-06) to (6.6590135 6.6590135 6.6590135) with tilt (-1.3518454e-14 9.2368553e-11 -6.9881865e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18158617 estimated absolute RMS force accuracy = 1.5913943e-05 estimated relative force accuracy = 1.1051622e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.044149473 -12.378994 690279.41 680331.81 692763.69 0.21567828 3820.6649 -2.4823677 -12.378994 690279.41 680331.81 692763.69 0.21567828 3820.6649 -2.4823677 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30178 ave 30178 max 30178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30178 Ave neighs/atom = 1508.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2573489e-06 -3.2564864e-06 -3.2565517e-06) to (6.6606816 6.6590135 6.6590135) with tilt (-1.3518454e-14 9.2368553e-11 -6.9881865e-14) triclinic box = (-3.2573489e-06 -3.2573021e-06 -3.2565517e-06) to (6.6606816 6.6606816 6.6590135) with tilt (-1.3518454e-14 9.2368553e-11 -6.9881865e-14) triclinic box = (-3.2573489e-06 -3.2573021e-06 -3.2573675e-06) to (6.6606816 6.6606816 6.6606816) with tilt (-1.3518454e-14 9.2368553e-11 -6.9881865e-14) triclinic box = (-3.2573489e-06 -3.2573021e-06 -3.2573675e-06) to (6.6606816 6.6606816 6.6606816) with tilt (-1.3521841e-14 9.2368553e-11 -6.9881865e-14) triclinic box = (-3.2573489e-06 -3.2573021e-06 -3.2573675e-06) to (6.6606816 6.6606816 6.6606816) with tilt (-1.3521841e-14 9.2391691e-11 -6.9881865e-14) triclinic box = (-3.2573489e-06 -3.2573021e-06 -3.2573675e-06) to (6.6606816 6.6606816 6.6606816) with tilt (-1.3521841e-14 9.2391691e-11 -6.989937e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18158358 estimated absolute RMS force accuracy = 1.591286e-05 estimated relative force accuracy = 1.105087e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.038661776 -12.378168 688785.92 678797.01 691263.12 0.22428231 3911.6994 -2.5251933 -12.378168 688785.92 678797.01 691263.12 0.22428231 3911.6994 -2.5251933 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30146 ave 30146 max 30146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30146 Ave neighs/atom = 1507.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2581647e-06 -3.2573021e-06 -3.2573675e-06) to (6.6623497 6.6606816 6.6606816) with tilt (-1.3521841e-14 9.2391691e-11 -6.989937e-14) triclinic box = (-3.2581647e-06 -3.2581179e-06 -3.2573675e-06) to (6.6623497 6.6623497 6.6606816) with tilt (-1.3521841e-14 9.2391691e-11 -6.989937e-14) triclinic box = (-3.2581647e-06 -3.2581179e-06 -3.2581833e-06) to (6.6623497 6.6623497 6.6623497) with tilt (-1.3521841e-14 9.2391691e-11 -6.989937e-14) triclinic box = (-3.2581647e-06 -3.2581179e-06 -3.2581833e-06) to (6.6623497 6.6623497 6.6623497) with tilt (-1.3525227e-14 9.2391691e-11 -6.989937e-14) triclinic box = (-3.2581647e-06 -3.2581179e-06 -3.2581833e-06) to (6.6623497 6.6623497 6.6623497) with tilt (-1.3525227e-14 9.2414829e-11 -6.989937e-14) triclinic box = (-3.2581647e-06 -3.2581179e-06 -3.2581833e-06) to (6.6623497 6.6623497 6.6623497) with tilt (-1.3525227e-14 9.2414829e-11 -6.9916876e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.181581 estimated absolute RMS force accuracy = 1.5911778e-05 estimated relative force accuracy = 1.1050118e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.033177852 -12.37734 687295.27 677266.01 689764.16 0.1924074 4002.1898 -2.5054037 -12.37734 687295.27 677266.01 689764.16 0.1924074 4002.1898 -2.5054037 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30118 ave 30118 max 30118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30118 Ave neighs/atom = 1505.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2589805e-06 -3.2581179e-06 -3.2581833e-06) to (6.6640178 6.6623497 6.6623497) with tilt (-1.3525227e-14 9.2414829e-11 -6.9916876e-14) triclinic box = (-3.2589805e-06 -3.2589336e-06 -3.2581833e-06) to (6.6640178 6.6640178 6.6623497) with tilt (-1.3525227e-14 9.2414829e-11 -6.9916876e-14) triclinic box = (-3.2589805e-06 -3.2589336e-06 -3.2589991e-06) to (6.6640178 6.6640178 6.6640178) with tilt (-1.3525227e-14 9.2414829e-11 -6.9916876e-14) triclinic box = (-3.2589805e-06 -3.2589336e-06 -3.2589991e-06) to (6.6640178 6.6640178 6.6640178) with tilt (-1.3528613e-14 9.2414829e-11 -6.9916876e-14) triclinic box = (-3.2589805e-06 -3.2589336e-06 -3.2589991e-06) to (6.6640178 6.6640178 6.6640178) with tilt (-1.3528613e-14 9.2437968e-11 -6.9916876e-14) triclinic box = (-3.2589805e-06 -3.2589336e-06 -3.2589991e-06) to (6.6640178 6.6640178 6.6640178) with tilt (-1.3528613e-14 9.2437968e-11 -6.9934381e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18157841 estimated absolute RMS force accuracy = 1.5910696e-05 estimated relative force accuracy = 1.1049367e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.027720397 -12.376506 685807.75 675739.64 688270.83 0.19757014 4092.7529 -2.5251869 -12.376506 685807.75 675739.64 688270.83 0.19757014 4092.7529 -2.5251869 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30094 ave 30094 max 30094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30094 Ave neighs/atom = 1504.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2597962e-06 -3.2589336e-06 -3.2589991e-06) to (6.6656859 6.6640178 6.6640178) with tilt (-1.3528613e-14 9.2437968e-11 -6.9934381e-14) triclinic box = (-3.2597962e-06 -3.2597494e-06 -3.2589991e-06) to (6.6656859 6.6656859 6.6640178) with tilt (-1.3528613e-14 9.2437968e-11 -6.9934381e-14) triclinic box = (-3.2597962e-06 -3.2597494e-06 -3.2598148e-06) to (6.6656859 6.6656859 6.6656859) with tilt (-1.3528613e-14 9.2437968e-11 -6.9934381e-14) triclinic box = (-3.2597962e-06 -3.2597494e-06 -3.2598148e-06) to (6.6656859 6.6656859 6.6656859) with tilt (-1.3532e-14 9.2437968e-11 -6.9934381e-14) triclinic box = (-3.2597962e-06 -3.2597494e-06 -3.2598148e-06) to (6.6656859 6.6656859 6.6656859) with tilt (-1.3532e-14 9.2461106e-11 -6.9934381e-14) triclinic box = (-3.2597962e-06 -3.2597494e-06 -3.2598148e-06) to (6.6656859 6.6656859 6.6656859) with tilt (-1.3532e-14 9.2461106e-11 -6.9951887e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18157583 estimated absolute RMS force accuracy = 1.5909616e-05 estimated relative force accuracy = 1.1048617e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.022273954 -12.37568 684323.05 674214.62 686778.35 0.24256421 4183.2045 -2.676195 -12.37568 684323.05 674214.62 686778.35 0.24256421 4183.2045 -2.676195 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30068 ave 30068 max 30068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30068 Ave neighs/atom = 1503.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.260612e-06 -3.2597494e-06 -3.2598148e-06) to (6.6673539 6.6656859 6.6656859) with tilt (-1.3532e-14 9.2461106e-11 -6.9951887e-14) triclinic box = (-3.260612e-06 -3.2605651e-06 -3.2598148e-06) to (6.6673539 6.6673539 6.6656859) with tilt (-1.3532e-14 9.2461106e-11 -6.9951887e-14) triclinic box = (-3.260612e-06 -3.2605651e-06 -3.2606306e-06) to (6.6673539 6.6673539 6.6673539) with tilt (-1.3532e-14 9.2461106e-11 -6.9951887e-14) triclinic box = (-3.260612e-06 -3.2605651e-06 -3.2606306e-06) to (6.6673539 6.6673539 6.6673539) with tilt (-1.3535386e-14 9.2461106e-11 -6.9951887e-14) triclinic box = (-3.260612e-06 -3.2605651e-06 -3.2606306e-06) to (6.6673539 6.6673539 6.6673539) with tilt (-1.3535386e-14 9.2484245e-11 -6.9951887e-14) triclinic box = (-3.260612e-06 -3.2605651e-06 -3.2606306e-06) to (6.6673539 6.6673539 6.6673539) with tilt (-1.3535386e-14 9.2484245e-11 -6.9969392e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18157324 estimated absolute RMS force accuracy = 1.5908537e-05 estimated relative force accuracy = 1.1047867e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.016836355 -12.374856 682828.96 672681.27 685276.11 0.2196684 4273.2117 -2.5916997 -12.374856 682828.96 672681.27 685276.11 0.2196684 4273.2117 -2.5916997 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30052 ave 30052 max 30052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30052 Ave neighs/atom = 1502.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2614278e-06 -3.2605651e-06 -3.2606306e-06) to (6.669022 6.6673539 6.6673539) with tilt (-1.3535386e-14 9.2484245e-11 -6.9969392e-14) triclinic box = (-3.2614278e-06 -3.2613809e-06 -3.2606306e-06) to (6.669022 6.669022 6.6673539) with tilt (-1.3535386e-14 9.2484245e-11 -6.9969392e-14) triclinic box = (-3.2614278e-06 -3.2613809e-06 -3.2614464e-06) to (6.669022 6.669022 6.669022) with tilt (-1.3535386e-14 9.2484245e-11 -6.9969392e-14) triclinic box = (-3.2614278e-06 -3.2613809e-06 -3.2614464e-06) to (6.669022 6.669022 6.669022) with tilt (-1.3538773e-14 9.2484245e-11 -6.9969392e-14) triclinic box = (-3.2614278e-06 -3.2613809e-06 -3.2614464e-06) to (6.669022 6.669022 6.669022) with tilt (-1.3538773e-14 9.2507383e-11 -6.9969392e-14) triclinic box = (-3.2614278e-06 -3.2613809e-06 -3.2614464e-06) to (6.669022 6.669022 6.669022) with tilt (-1.3538773e-14 9.2507383e-11 -6.9986898e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18157066 estimated absolute RMS force accuracy = 1.5907459e-05 estimated relative force accuracy = 1.1047119e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.011418026 -12.374005 681351.7 671165.06 683792.07 0.19320532 4362.9681 -2.5831288 -12.374005 681351.7 671165.06 683792.07 0.19320532 4362.9681 -2.5831288 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30018 ave 30018 max 30018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30018 Ave neighs/atom = 1500.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2622435e-06 -3.2613809e-06 -3.2614464e-06) to (6.6706901 6.669022 6.669022) with tilt (-1.3538773e-14 9.2507383e-11 -6.9986898e-14) triclinic box = (-3.2622435e-06 -3.2621966e-06 -3.2614464e-06) to (6.6706901 6.6706901 6.669022) with tilt (-1.3538773e-14 9.2507383e-11 -6.9986898e-14) triclinic box = (-3.2622435e-06 -3.2621966e-06 -3.2622621e-06) to (6.6706901 6.6706901 6.6706901) with tilt (-1.3538773e-14 9.2507383e-11 -6.9986898e-14) triclinic box = (-3.2622435e-06 -3.2621966e-06 -3.2622621e-06) to (6.6706901 6.6706901 6.6706901) with tilt (-1.3542159e-14 9.2507383e-11 -6.9986898e-14) triclinic box = (-3.2622435e-06 -3.2621966e-06 -3.2622621e-06) to (6.6706901 6.6706901 6.6706901) with tilt (-1.3542159e-14 9.2530521e-11 -6.9986898e-14) triclinic box = (-3.2622435e-06 -3.2621966e-06 -3.2622621e-06) to (6.6706901 6.6706901 6.6706901) with tilt (-1.3542159e-14 9.2530521e-11 -7.0004403e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156808 estimated absolute RMS force accuracy = 1.5906381e-05 estimated relative force accuracy = 1.104637e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.0060188886 -12.37318 679875.09 669650.37 682309.46 0.17783751 4452.5457 -2.6024309 -12.37318 679875.09 669650.37 682309.46 0.17783751 4452.5457 -2.6024309 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29992 ave 29992 max 29992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29992 Ave neighs/atom = 1499.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2630593e-06 -3.2621966e-06 -3.2622621e-06) to (6.6723582 6.6706901 6.6706901) with tilt (-1.3542159e-14 9.2530521e-11 -7.0004403e-14) triclinic box = (-3.2630593e-06 -3.2630124e-06 -3.2622621e-06) to (6.6723582 6.6723582 6.6706901) with tilt (-1.3542159e-14 9.2530521e-11 -7.0004403e-14) triclinic box = (-3.2630593e-06 -3.2630124e-06 -3.2630779e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.3542159e-14 9.2530521e-11 -7.0004403e-14) triclinic box = (-3.2630593e-06 -3.2630124e-06 -3.2630779e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.3545545e-14 9.2530521e-11 -7.0004403e-14) triclinic box = (-3.2630593e-06 -3.2630124e-06 -3.2630779e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.3545545e-14 9.255366e-11 -7.0004403e-14) triclinic box = (-3.2630593e-06 -3.2630124e-06 -3.2630779e-06) to (6.6723582 6.6723582 6.6723582) with tilt (-1.3545545e-14 9.255366e-11 -7.0021909e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156549 estimated absolute RMS force accuracy = 1.5905305e-05 estimated relative force accuracy = 1.1045623e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.0031319866 -12.372333 678403.57 668137.77 680829.2 0.20949283 4541.91 -2.5992236 -12.372333 678403.57 668137.77 680829.2 0.20949283 4541.91 -2.5992236 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29960 ave 29960 max 29960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29960 Ave neighs/atom = 1498 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2638751e-06 -3.2630124e-06 -3.2630779e-06) to (6.6740263 6.6723582 6.6723582) with tilt (-1.3545545e-14 9.255366e-11 -7.0021909e-14) triclinic box = (-3.2638751e-06 -3.2638281e-06 -3.2630779e-06) to (6.6740263 6.6740263 6.6723582) with tilt (-1.3545545e-14 9.255366e-11 -7.0021909e-14) triclinic box = (-3.2638751e-06 -3.2638281e-06 -3.2638937e-06) to (6.6740263 6.6740263 6.6740263) with tilt (-1.3545545e-14 9.255366e-11 -7.0021909e-14) triclinic box = (-3.2638751e-06 -3.2638281e-06 -3.2638937e-06) to (6.6740263 6.6740263 6.6740263) with tilt (-1.3548932e-14 9.255366e-11 -7.0021909e-14) triclinic box = (-3.2638751e-06 -3.2638281e-06 -3.2638937e-06) to (6.6740263 6.6740263 6.6740263) with tilt (-1.3548932e-14 9.2576798e-11 -7.0021909e-14) triclinic box = (-3.2638751e-06 -3.2638281e-06 -3.2638937e-06) to (6.6740263 6.6740263 6.6740263) with tilt (-1.3548932e-14 9.2576798e-11 -7.0039414e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156291 estimated absolute RMS force accuracy = 1.590423e-05 estimated relative force accuracy = 1.1044876e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.0067673734 -12.37148 676935.72 666630.32 679354.42 0.1887693 4630.6181 -2.6030532 -12.37148 676935.72 666630.32 679354.42 0.1887693 4630.6181 -2.6030532 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29948 ave 29948 max 29948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29948 Ave neighs/atom = 1497.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2646908e-06 -3.2638281e-06 -3.2638937e-06) to (6.6756944 6.6740263 6.6740263) with tilt (-1.3548932e-14 9.2576798e-11 -7.0039414e-14) triclinic box = (-3.2646908e-06 -3.2646439e-06 -3.2638937e-06) to (6.6756944 6.6756944 6.6740263) with tilt (-1.3548932e-14 9.2576798e-11 -7.0039414e-14) triclinic box = (-3.2646908e-06 -3.2646439e-06 -3.2647094e-06) to (6.6756944 6.6756944 6.6756944) with tilt (-1.3548932e-14 9.2576798e-11 -7.0039414e-14) triclinic box = (-3.2646908e-06 -3.2646439e-06 -3.2647094e-06) to (6.6756944 6.6756944 6.6756944) with tilt (-1.3552318e-14 9.2576798e-11 -7.0039414e-14) triclinic box = (-3.2646908e-06 -3.2646439e-06 -3.2647094e-06) to (6.6756944 6.6756944 6.6756944) with tilt (-1.3552318e-14 9.2599937e-11 -7.0039414e-14) triclinic box = (-3.2646908e-06 -3.2646439e-06 -3.2647094e-06) to (6.6756944 6.6756944 6.6756944) with tilt (-1.3552318e-14 9.2599937e-11 -7.0056919e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156033 estimated absolute RMS force accuracy = 1.5903155e-05 estimated relative force accuracy = 1.104413e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.012271868 -12.370633 675470.06 665126.43 677882.39 0.19505951 4718.7897 -2.6309153 -12.370633 675470.06 665126.43 677882.39 0.19505951 4718.7897 -2.6309153 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29932 ave 29932 max 29932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29932 Ave neighs/atom = 1496.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2655066e-06 -3.2646439e-06 -3.2647094e-06) to (6.6773625 6.6756944 6.6756944) with tilt (-1.3552318e-14 9.2599937e-11 -7.0056919e-14) triclinic box = (-3.2655066e-06 -3.2654596e-06 -3.2647094e-06) to (6.6773625 6.6773625 6.6756944) with tilt (-1.3552318e-14 9.2599937e-11 -7.0056919e-14) triclinic box = (-3.2655066e-06 -3.2654596e-06 -3.2655252e-06) to (6.6773625 6.6773625 6.6773625) with tilt (-1.3552318e-14 9.2599937e-11 -7.0056919e-14) triclinic box = (-3.2655066e-06 -3.2654596e-06 -3.2655252e-06) to (6.6773625 6.6773625 6.6773625) with tilt (-1.3555704e-14 9.2599937e-11 -7.0056919e-14) triclinic box = (-3.2655066e-06 -3.2654596e-06 -3.2655252e-06) to (6.6773625 6.6773625 6.6773625) with tilt (-1.3555704e-14 9.2623075e-11 -7.0056919e-14) triclinic box = (-3.2655066e-06 -3.2654596e-06 -3.2655252e-06) to (6.6773625 6.6773625 6.6773625) with tilt (-1.3555704e-14 9.2623075e-11 -7.0074425e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18155775 estimated absolute RMS force accuracy = 1.5902082e-05 estimated relative force accuracy = 1.1043385e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.017767328 -12.369785 674007.43 663624.67 676412.37 0.21151743 4806.7705 -2.6319549 -12.369785 674007.43 663624.67 676412.37 0.21151743 4806.7705 -2.6319549 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29924 ave 29924 max 29924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29924 Ave neighs/atom = 1496.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2663223e-06 -3.2654596e-06 -3.2655252e-06) to (6.6790306 6.6773625 6.6773625) with tilt (-1.3555704e-14 9.2623075e-11 -7.0074425e-14) triclinic box = (-3.2663223e-06 -3.2662754e-06 -3.2655252e-06) to (6.6790306 6.6790306 6.6773625) with tilt (-1.3555704e-14 9.2623075e-11 -7.0074425e-14) triclinic box = (-3.2663223e-06 -3.2662754e-06 -3.266341e-06) to (6.6790306 6.6790306 6.6790306) with tilt (-1.3555704e-14 9.2623075e-11 -7.0074425e-14) triclinic box = (-3.2663223e-06 -3.2662754e-06 -3.266341e-06) to (6.6790306 6.6790306 6.6790306) with tilt (-1.3559091e-14 9.2623075e-11 -7.0074425e-14) triclinic box = (-3.2663223e-06 -3.2662754e-06 -3.266341e-06) to (6.6790306 6.6790306 6.6790306) with tilt (-1.3559091e-14 9.2646214e-11 -7.0074425e-14) triclinic box = (-3.2663223e-06 -3.2662754e-06 -3.266341e-06) to (6.6790306 6.6790306 6.6790306) with tilt (-1.3559091e-14 9.2646214e-11 -7.009193e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18155517 estimated absolute RMS force accuracy = 1.590101e-05 estimated relative force accuracy = 1.104264e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.023240913 -12.368926 672548.56 662127.1 674946.41 0.17755533 4895.1809 -2.6381699 -12.368926 672548.56 662127.1 674946.41 0.17755533 4895.1809 -2.6381699 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29908 ave 29908 max 29908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29908 Ave neighs/atom = 1495.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2671381e-06 -3.2662754e-06 -3.266341e-06) to (6.6806987 6.6790306 6.6790306) with tilt (-1.3559091e-14 9.2646214e-11 -7.009193e-14) triclinic box = (-3.2671381e-06 -3.2670911e-06 -3.266341e-06) to (6.6806987 6.6806987 6.6790306) with tilt (-1.3559091e-14 9.2646214e-11 -7.009193e-14) triclinic box = (-3.2671381e-06 -3.2670911e-06 -3.2671567e-06) to (6.6806987 6.6806987 6.6806987) with tilt (-1.3559091e-14 9.2646214e-11 -7.009193e-14) triclinic box = (-3.2671381e-06 -3.2670911e-06 -3.2671567e-06) to (6.6806987 6.6806987 6.6806987) with tilt (-1.3562477e-14 9.2646214e-11 -7.009193e-14) triclinic box = (-3.2671381e-06 -3.2670911e-06 -3.2671567e-06) to (6.6806987 6.6806987 6.6806987) with tilt (-1.3562477e-14 9.2669352e-11 -7.009193e-14) triclinic box = (-3.2671381e-06 -3.2670911e-06 -3.2671567e-06) to (6.6806987 6.6806987 6.6806987) with tilt (-1.3562477e-14 9.2669352e-11 -7.0109436e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18155259 estimated absolute RMS force accuracy = 1.5899938e-05 estimated relative force accuracy = 1.1041896e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.028703628 -12.368069 671092.08 660632.9 673483.13 0.20208175 4982.7588 -2.6546227 -12.368069 671092.08 660632.9 673483.13 0.20208175 4982.7588 -2.6546227 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29908 ave 29908 max 29908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29908 Ave neighs/atom = 1495.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2679539e-06 -3.2670911e-06 -3.2671567e-06) to (6.6823667 6.6806987 6.6806987) with tilt (-1.3562477e-14 9.2669352e-11 -7.0109436e-14) triclinic box = (-3.2679539e-06 -3.2679069e-06 -3.2671567e-06) to (6.6823667 6.6823667 6.6806987) with tilt (-1.3562477e-14 9.2669352e-11 -7.0109436e-14) triclinic box = (-3.2679539e-06 -3.2679069e-06 -3.2679725e-06) to (6.6823667 6.6823667 6.6823667) with tilt (-1.3562477e-14 9.2669352e-11 -7.0109436e-14) triclinic box = (-3.2679539e-06 -3.2679069e-06 -3.2679725e-06) to (6.6823667 6.6823667 6.6823667) with tilt (-1.3565864e-14 9.2669352e-11 -7.0109436e-14) triclinic box = (-3.2679539e-06 -3.2679069e-06 -3.2679725e-06) to (6.6823667 6.6823667 6.6823667) with tilt (-1.3565864e-14 9.269249e-11 -7.0109436e-14) triclinic box = (-3.2679539e-06 -3.2679069e-06 -3.2679725e-06) to (6.6823667 6.6823667 6.6823667) with tilt (-1.3565864e-14 9.269249e-11 -7.0126941e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18155002 estimated absolute RMS force accuracy = 1.5898868e-05 estimated relative force accuracy = 1.1041153e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.034151856 -12.367211 669638.51 659140.66 672022.06 0.17609638 5070.7753 -2.6613172 -12.367211 669638.51 659140.66 672022.06 0.17609638 5070.7753 -2.6613172 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29896 ave 29896 max 29896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29896 Ave neighs/atom = 1494.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2687696e-06 -3.2679069e-06 -3.2679725e-06) to (6.6840348 6.6823667 6.6823667) with tilt (-1.3565864e-14 9.269249e-11 -7.0126941e-14) triclinic box = (-3.2687696e-06 -3.2687227e-06 -3.2679725e-06) to (6.6840348 6.6840348 6.6823667) with tilt (-1.3565864e-14 9.269249e-11 -7.0126941e-14) triclinic box = (-3.2687696e-06 -3.2687227e-06 -3.2687883e-06) to (6.6840348 6.6840348 6.6840348) with tilt (-1.3565864e-14 9.269249e-11 -7.0126941e-14) triclinic box = (-3.2687696e-06 -3.2687227e-06 -3.2687883e-06) to (6.6840348 6.6840348 6.6840348) with tilt (-1.356925e-14 9.269249e-11 -7.0126941e-14) triclinic box = (-3.2687696e-06 -3.2687227e-06 -3.2687883e-06) to (6.6840348 6.6840348 6.6840348) with tilt (-1.356925e-14 9.2715629e-11 -7.0126941e-14) triclinic box = (-3.2687696e-06 -3.2687227e-06 -3.2687883e-06) to (6.6840348 6.6840348 6.6840348) with tilt (-1.356925e-14 9.2715629e-11 -7.0144447e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18154744 estimated absolute RMS force accuracy = 1.5897799e-05 estimated relative force accuracy = 1.104041e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.03958502 -12.366351 668189.63 657650.69 670564.78 0.17622066 5158.1088 -2.6791411 -12.366351 668189.63 657650.69 670564.78 0.17622066 5158.1088 -2.6791411 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29884 ave 29884 max 29884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29884 Ave neighs/atom = 1494.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2695854e-06 -3.2687227e-06 -3.2687883e-06) to (6.6857029 6.6840348 6.6840348) with tilt (-1.356925e-14 9.2715629e-11 -7.0144447e-14) triclinic box = (-3.2695854e-06 -3.2695384e-06 -3.2687883e-06) to (6.6857029 6.6857029 6.6840348) with tilt (-1.356925e-14 9.2715629e-11 -7.0144447e-14) triclinic box = (-3.2695854e-06 -3.2695384e-06 -3.2696041e-06) to (6.6857029 6.6857029 6.6857029) with tilt (-1.356925e-14 9.2715629e-11 -7.0144447e-14) triclinic box = (-3.2695854e-06 -3.2695384e-06 -3.2696041e-06) to (6.6857029 6.6857029 6.6857029) with tilt (-1.3572636e-14 9.2715629e-11 -7.0144447e-14) triclinic box = (-3.2695854e-06 -3.2695384e-06 -3.2696041e-06) to (6.6857029 6.6857029 6.6857029) with tilt (-1.3572636e-14 9.2738767e-11 -7.0144447e-14) triclinic box = (-3.2695854e-06 -3.2695384e-06 -3.2696041e-06) to (6.6857029 6.6857029 6.6857029) with tilt (-1.3572636e-14 9.2738767e-11 -7.0161952e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18154486 estimated absolute RMS force accuracy = 1.5896731e-05 estimated relative force accuracy = 1.1039668e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.045004168 -12.365485 666741.77 656166.42 669110.83 0.16293832 5245.0039 -2.6946472 -12.365485 666741.77 656166.42 669110.83 0.16293832 5245.0039 -2.6946472 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29860 ave 29860 max 29860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29860 Ave neighs/atom = 1493 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2704012e-06 -3.2695384e-06 -3.2696041e-06) to (6.687371 6.6857029 6.6857029) with tilt (-1.3572636e-14 9.2738767e-11 -7.0161952e-14) triclinic box = (-3.2704012e-06 -3.2703542e-06 -3.2696041e-06) to (6.687371 6.687371 6.6857029) with tilt (-1.3572636e-14 9.2738767e-11 -7.0161952e-14) triclinic box = (-3.2704012e-06 -3.2703542e-06 -3.2704198e-06) to (6.687371 6.687371 6.687371) with tilt (-1.3572636e-14 9.2738767e-11 -7.0161952e-14) triclinic box = (-3.2704012e-06 -3.2703542e-06 -3.2704198e-06) to (6.687371 6.687371 6.687371) with tilt (-1.3576023e-14 9.2738767e-11 -7.0161952e-14) triclinic box = (-3.2704012e-06 -3.2703542e-06 -3.2704198e-06) to (6.687371 6.687371 6.687371) with tilt (-1.3576023e-14 9.2761906e-11 -7.0161952e-14) triclinic box = (-3.2704012e-06 -3.2703542e-06 -3.2704198e-06) to (6.687371 6.687371 6.687371) with tilt (-1.3576023e-14 9.2761906e-11 -7.0179458e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18154228 estimated absolute RMS force accuracy = 1.5895663e-05 estimated relative force accuracy = 1.1038927e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.05040842 -12.364615 665298.36 654686.27 667659.03 0.179336 5331.7039 -2.6941108 -12.364615 665298.36 654686.27 667659.03 0.179336 5331.7039 -2.6941108 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29850 ave 29850 max 29850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29850 Ave neighs/atom = 1492.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2712169e-06 -3.2703542e-06 -3.2704198e-06) to (6.6890391 6.687371 6.687371) with tilt (-1.3576023e-14 9.2761906e-11 -7.0179458e-14) triclinic box = (-3.2712169e-06 -3.2711699e-06 -3.2704198e-06) to (6.6890391 6.6890391 6.687371) with tilt (-1.3576023e-14 9.2761906e-11 -7.0179458e-14) triclinic box = (-3.2712169e-06 -3.2711699e-06 -3.2712356e-06) to (6.6890391 6.6890391 6.6890391) with tilt (-1.3576023e-14 9.2761906e-11 -7.0179458e-14) triclinic box = (-3.2712169e-06 -3.2711699e-06 -3.2712356e-06) to (6.6890391 6.6890391 6.6890391) with tilt (-1.3579409e-14 9.2761906e-11 -7.0179458e-14) triclinic box = (-3.2712169e-06 -3.2711699e-06 -3.2712356e-06) to (6.6890391 6.6890391 6.6890391) with tilt (-1.3579409e-14 9.2785044e-11 -7.0179458e-14) triclinic box = (-3.2712169e-06 -3.2711699e-06 -3.2712356e-06) to (6.6890391 6.6890391 6.6890391) with tilt (-1.3579409e-14 9.2785044e-11 -7.0196963e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18153971 estimated absolute RMS force accuracy = 1.5894597e-05 estimated relative force accuracy = 1.1038187e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.055796706 -12.363749 663857.99 653206.31 666212.15 0.18310261 5418.0328 -2.6780996 -12.363749 663857.99 653206.31 666212.15 0.18310261 5418.0328 -2.6780996 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29826 ave 29826 max 29826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29826 Ave neighs/atom = 1491.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2720327e-06 -3.2711699e-06 -3.2712356e-06) to (6.6907072 6.6890391 6.6890391) with tilt (-1.3579409e-14 9.2785044e-11 -7.0196963e-14) triclinic box = (-3.2720327e-06 -3.2719857e-06 -3.2712356e-06) to (6.6907072 6.6907072 6.6890391) with tilt (-1.3579409e-14 9.2785044e-11 -7.0196963e-14) triclinic box = (-3.2720327e-06 -3.2719857e-06 -3.2720514e-06) to (6.6907072 6.6907072 6.6907072) with tilt (-1.3579409e-14 9.2785044e-11 -7.0196963e-14) triclinic box = (-3.2720327e-06 -3.2719857e-06 -3.2720514e-06) to (6.6907072 6.6907072 6.6907072) with tilt (-1.3582796e-14 9.2785044e-11 -7.0196963e-14) triclinic box = (-3.2720327e-06 -3.2719857e-06 -3.2720514e-06) to (6.6907072 6.6907072 6.6907072) with tilt (-1.3582796e-14 9.2808182e-11 -7.0196963e-14) triclinic box = (-3.2720327e-06 -3.2719857e-06 -3.2720514e-06) to (6.6907072 6.6907072 6.6907072) with tilt (-1.3582796e-14 9.2808182e-11 -7.0214469e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18153713 estimated absolute RMS force accuracy = 1.5893532e-05 estimated relative force accuracy = 1.1037447e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.06117318 -12.362877 662418.42 651728.9 664767.66 0.17185859 5503.9787 -2.720164 -12.362877 662418.42 651728.9 664767.66 0.17185859 5503.9787 -2.720164 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29798 ave 29798 max 29798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29798 Ave neighs/atom = 1489.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2728485e-06 -3.2719857e-06 -3.2720514e-06) to (6.6923753 6.6907072 6.6907072) with tilt (-1.3582796e-14 9.2808182e-11 -7.0214469e-14) triclinic box = (-3.2728485e-06 -3.2728014e-06 -3.2720514e-06) to (6.6923753 6.6923753 6.6907072) with tilt (-1.3582796e-14 9.2808182e-11 -7.0214469e-14) triclinic box = (-3.2728485e-06 -3.2728014e-06 -3.2728671e-06) to (6.6923753 6.6923753 6.6923753) with tilt (-1.3582796e-14 9.2808182e-11 -7.0214469e-14) triclinic box = (-3.2728485e-06 -3.2728014e-06 -3.2728671e-06) to (6.6923753 6.6923753 6.6923753) with tilt (-1.3586182e-14 9.2808182e-11 -7.0214469e-14) triclinic box = (-3.2728485e-06 -3.2728014e-06 -3.2728671e-06) to (6.6923753 6.6923753 6.6923753) with tilt (-1.3586182e-14 9.2831321e-11 -7.0214469e-14) triclinic box = (-3.2728485e-06 -3.2728014e-06 -3.2728671e-06) to (6.6923753 6.6923753 6.6923753) with tilt (-1.3586182e-14 9.2831321e-11 -7.0231974e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18153456 estimated absolute RMS force accuracy = 1.5892467e-05 estimated relative force accuracy = 1.1036708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.066531091 -12.361998 660983.85 650257.43 663324.95 0.17706475 5590.1536 -2.7149915 -12.361998 660983.85 650257.43 663324.95 0.17706475 5590.1536 -2.7149915 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29774 ave 29774 max 29774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29774 Ave neighs/atom = 1488.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2736642e-06 -3.2728014e-06 -3.2728671e-06) to (6.6940434 6.6923753 6.6923753) with tilt (-1.3586182e-14 9.2831321e-11 -7.0231974e-14) triclinic box = (-3.2736642e-06 -3.2736172e-06 -3.2728671e-06) to (6.6940434 6.6940434 6.6923753) with tilt (-1.3586182e-14 9.2831321e-11 -7.0231974e-14) triclinic box = (-3.2736642e-06 -3.2736172e-06 -3.2736829e-06) to (6.6940434 6.6940434 6.6940434) with tilt (-1.3586182e-14 9.2831321e-11 -7.0231974e-14) triclinic box = (-3.2736642e-06 -3.2736172e-06 -3.2736829e-06) to (6.6940434 6.6940434 6.6940434) with tilt (-1.3589568e-14 9.2831321e-11 -7.0231974e-14) triclinic box = (-3.2736642e-06 -3.2736172e-06 -3.2736829e-06) to (6.6940434 6.6940434 6.6940434) with tilt (-1.3589568e-14 9.2854459e-11 -7.0231974e-14) triclinic box = (-3.2736642e-06 -3.2736172e-06 -3.2736829e-06) to (6.6940434 6.6940434 6.6940434) with tilt (-1.3589568e-14 9.2854459e-11 -7.024948e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18153198 estimated absolute RMS force accuracy = 1.5891404e-05 estimated relative force accuracy = 1.1035969e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.071876927 -12.361129 659552.19 648787.27 661885.88 0.18446243 5674.9484 -2.7290864 -12.361129 659552.19 648787.27 661885.88 0.18446243 5674.9484 -2.7290864 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29758 ave 29758 max 29758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29758 Ave neighs/atom = 1487.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.27448e-06 -3.2736172e-06 -3.2736829e-06) to (6.6957115 6.6940434 6.6940434) with tilt (-1.3589568e-14 9.2854459e-11 -7.024948e-14) triclinic box = (-3.27448e-06 -3.2744329e-06 -3.2736829e-06) to (6.6957115 6.6957115 6.6940434) with tilt (-1.3589568e-14 9.2854459e-11 -7.024948e-14) triclinic box = (-3.27448e-06 -3.2744329e-06 -3.2744987e-06) to (6.6957115 6.6957115 6.6957115) with tilt (-1.3589568e-14 9.2854459e-11 -7.024948e-14) triclinic box = (-3.27448e-06 -3.2744329e-06 -3.2744987e-06) to (6.6957115 6.6957115 6.6957115) with tilt (-1.3592955e-14 9.2854459e-11 -7.024948e-14) triclinic box = (-3.27448e-06 -3.2744329e-06 -3.2744987e-06) to (6.6957115 6.6957115 6.6957115) with tilt (-1.3592955e-14 9.2877598e-11 -7.024948e-14) triclinic box = (-3.27448e-06 -3.2744329e-06 -3.2744987e-06) to (6.6957115 6.6957115 6.6957115) with tilt (-1.3592955e-14 9.2877598e-11 -7.0266985e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18152941 estimated absolute RMS force accuracy = 1.5890342e-05 estimated relative force accuracy = 1.1035231e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.077213741 -12.360248 658122.3 647320.71 660449.65 0.14985576 5759.9035 -2.7765662 -12.360248 658122.3 647320.71 660449.65 0.14985576 5759.9035 -2.7765662 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29738 ave 29738 max 29738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29738 Ave neighs/atom = 1486.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2752958e-06 -3.2744329e-06 -3.2744987e-06) to (6.6973796 6.6957115 6.6957115) with tilt (-1.3592955e-14 9.2877598e-11 -7.0266985e-14) triclinic box = (-3.2752958e-06 -3.2752487e-06 -3.2744987e-06) to (6.6973796 6.6973796 6.6957115) with tilt (-1.3592955e-14 9.2877598e-11 -7.0266985e-14) triclinic box = (-3.2752958e-06 -3.2752487e-06 -3.2753144e-06) to (6.6973796 6.6973796 6.6973796) with tilt (-1.3592955e-14 9.2877598e-11 -7.0266985e-14) triclinic box = (-3.2752958e-06 -3.2752487e-06 -3.2753144e-06) to (6.6973796 6.6973796 6.6973796) with tilt (-1.3596341e-14 9.2877598e-11 -7.0266985e-14) triclinic box = (-3.2752958e-06 -3.2752487e-06 -3.2753144e-06) to (6.6973796 6.6973796 6.6973796) with tilt (-1.3596341e-14 9.2900736e-11 -7.0266985e-14) triclinic box = (-3.2752958e-06 -3.2752487e-06 -3.2753144e-06) to (6.6973796 6.6973796 6.6973796) with tilt (-1.3596341e-14 9.2900736e-11 -7.0284491e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18152684 estimated absolute RMS force accuracy = 1.588928e-05 estimated relative force accuracy = 1.1034494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.082525668 -12.359361 656697.48 645858.88 659016.91 0.16997239 5845.3675 -2.7891166 -12.359361 656697.48 645858.88 659016.91 0.16997239 5845.3675 -2.7891166 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29706 ave 29706 max 29706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29706 Ave neighs/atom = 1485.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2761115e-06 -3.2752487e-06 -3.2753144e-06) to (6.6990476 6.6973796 6.6973796) with tilt (-1.3596341e-14 9.2900736e-11 -7.0284491e-14) triclinic box = (-3.2761115e-06 -3.2760644e-06 -3.2753144e-06) to (6.6990476 6.6990476 6.6973796) with tilt (-1.3596341e-14 9.2900736e-11 -7.0284491e-14) triclinic box = (-3.2761115e-06 -3.2760644e-06 -3.2761302e-06) to (6.6990476 6.6990476 6.6990476) with tilt (-1.3596341e-14 9.2900736e-11 -7.0284491e-14) triclinic box = (-3.2761115e-06 -3.2760644e-06 -3.2761302e-06) to (6.6990476 6.6990476 6.6990476) with tilt (-1.3599728e-14 9.2900736e-11 -7.0284491e-14) triclinic box = (-3.2761115e-06 -3.2760644e-06 -3.2761302e-06) to (6.6990476 6.6990476 6.6990476) with tilt (-1.3599728e-14 9.2923874e-11 -7.0284491e-14) triclinic box = (-3.2761115e-06 -3.2760644e-06 -3.2761302e-06) to (6.6990476 6.6990476 6.6990476) with tilt (-1.3599728e-14 9.2923874e-11 -7.0301996e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18152427 estimated absolute RMS force accuracy = 1.588822e-05 estimated relative force accuracy = 1.1033758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.087831261 -12.358484 655273.98 644398.73 657586.3 0.14904258 5930.2651 -2.7869294 -12.358484 655273.98 644398.73 657586.3 0.14904258 5930.2651 -2.7869294 Loop time of 4.8e-07 on 1 procs for 0 steps with 20 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29678 ave 29678 max 29678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29678 Ave neighs/atom = 1483.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2769273e-06 -3.2760644e-06 -3.2761302e-06) to (6.7007157 6.6990476 6.6990476) with tilt (-1.3599728e-14 9.2923874e-11 -7.0301996e-14) triclinic box = (-3.2769273e-06 -3.2768802e-06 -3.2761302e-06) to (6.7007157 6.7007157 6.6990476) with tilt (-1.3599728e-14 9.2923874e-11 -7.0301996e-14) triclinic box = (-3.2769273e-06 -3.2768802e-06 -3.276946e-06) to (6.7007157 6.7007157 6.7007157) with tilt (-1.3599728e-14 9.2923874e-11 -7.0301996e-14) triclinic box = (-3.2769273e-06 -3.2768802e-06 -3.276946e-06) to (6.7007157 6.7007157 6.7007157) with tilt (-1.3603114e-14 9.2923874e-11 -7.0301996e-14) triclinic box = (-3.2769273e-06 -3.2768802e-06 -3.276946e-06) to (6.7007157 6.7007157 6.7007157) with tilt (-1.3603114e-14 9.2947013e-11 -7.0301996e-14) triclinic box = (-3.2769273e-06 -3.2768802e-06 -3.276946e-06) to (6.7007157 6.7007157 6.7007157) with tilt (-1.3603114e-14 9.2947013e-11 -7.0319502e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18152169 estimated absolute RMS force accuracy = 1.588716e-05 estimated relative force accuracy = 1.1033022e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.093121688 -12.357595 653853.64 642942.37 656159.74 0.15893547 6014.6022 -2.8219537 -12.357595 653853.64 642942.37 656159.74 0.15893547 6014.6022 -2.8219537 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29654 ave 29654 max 29654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29654 Ave neighs/atom = 1482.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2777431e-06 -3.2768802e-06 -3.276946e-06) to (6.7023838 6.7007157 6.7007157) with tilt (-1.3603114e-14 9.2947013e-11 -7.0319502e-14) triclinic box = (-3.2777431e-06 -3.2776959e-06 -3.276946e-06) to (6.7023838 6.7023838 6.7007157) with tilt (-1.3603114e-14 9.2947013e-11 -7.0319502e-14) triclinic box = (-3.2777431e-06 -3.2776959e-06 -3.2777617e-06) to (6.7023838 6.7023838 6.7023838) with tilt (-1.3603114e-14 9.2947013e-11 -7.0319502e-14) triclinic box = (-3.2777431e-06 -3.2776959e-06 -3.2777617e-06) to (6.7023838 6.7023838 6.7023838) with tilt (-1.36065e-14 9.2947013e-11 -7.0319502e-14) triclinic box = (-3.2777431e-06 -3.2776959e-06 -3.2777617e-06) to (6.7023838 6.7023838 6.7023838) with tilt (-1.36065e-14 9.2970151e-11 -7.0319502e-14) triclinic box = (-3.2777431e-06 -3.2776959e-06 -3.2777617e-06) to (6.7023838 6.7023838 6.7023838) with tilt (-1.36065e-14 9.2970151e-11 -7.0337007e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151912 estimated absolute RMS force accuracy = 1.5886102e-05 estimated relative force accuracy = 1.1032287e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.098391034 -12.356701 652437.39 641489.82 654736.32 0.16267981 6098.991 -2.8052875 -12.356701 652437.39 641489.82 654736.32 0.16267981 6098.991 -2.8052875 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29650 ave 29650 max 29650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29650 Ave neighs/atom = 1482.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2785588e-06 -3.2776959e-06 -3.2777617e-06) to (6.7040519 6.7023838 6.7023838) with tilt (-1.36065e-14 9.2970151e-11 -7.0337007e-14) triclinic box = (-3.2785588e-06 -3.2785117e-06 -3.2777617e-06) to (6.7040519 6.7040519 6.7023838) with tilt (-1.36065e-14 9.2970151e-11 -7.0337007e-14) triclinic box = (-3.2785588e-06 -3.2785117e-06 -3.2785775e-06) to (6.7040519 6.7040519 6.7040519) with tilt (-1.36065e-14 9.2970151e-11 -7.0337007e-14) triclinic box = (-3.2785588e-06 -3.2785117e-06 -3.2785775e-06) to (6.7040519 6.7040519 6.7040519) with tilt (-1.3609887e-14 9.2970151e-11 -7.0337007e-14) triclinic box = (-3.2785588e-06 -3.2785117e-06 -3.2785775e-06) to (6.7040519 6.7040519 6.7040519) with tilt (-1.3609887e-14 9.299329e-11 -7.0337007e-14) triclinic box = (-3.2785588e-06 -3.2785117e-06 -3.2785775e-06) to (6.7040519 6.7040519 6.7040519) with tilt (-1.3609887e-14 9.299329e-11 -7.0354513e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151655 estimated absolute RMS force accuracy = 1.5885045e-05 estimated relative force accuracy = 1.1031553e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.10365285 -12.355812 651023.06 640039.47 653315.22 0.13654981 6182.6831 -2.8244227 -12.355812 651023.06 640039.47 653315.22 0.13654981 6182.6831 -2.8244227 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29634 ave 29634 max 29634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29634 Ave neighs/atom = 1481.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.2793746e-06 -3.2785117e-06 -3.2785775e-06) to (6.70572 6.7040519 6.7040519) with tilt (-1.3609887e-14 9.299329e-11 -7.0354513e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2785775e-06) to (6.70572 6.70572 6.7040519) with tilt (-1.3609887e-14 9.299329e-11 -7.0354513e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3609887e-14 9.299329e-11 -7.0354513e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.299329e-11 -7.0354513e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.3016428e-11 -7.0354513e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.3016428e-11 -7.0372018e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151398 estimated absolute RMS force accuracy = 1.5883988e-05 estimated relative force accuracy = 1.1030819e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2321 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0.10890458 -12.354915 649612.17 638593.22 651897.74 0.15907323 6266.6027 -2.8548105 -12.354915 649612.17 638593.22 651897.74 0.15907323 6266.6027 -2.8548105 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29618 ave 29618 max 29618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29618 Ave neighs/atom = 1480.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 646701.04231569822878 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.3016428e-11 -7.0372018e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.3016428e-11 -7.0372018e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.3016428e-11 -7.0372018e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.3016428e-11 -7.0372018e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.3016428e-11 -7.0372018e-14) triclinic box = (-3.2793746e-06 -3.2793274e-06 -3.2793933e-06) to (6.70572 6.70572 6.70572) with tilt (-1.3613273e-14 9.3016428e-11 -7.0372018e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151398 estimated absolute RMS force accuracy = 1.5883988e-05 estimated relative force accuracy = 1.1030819e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2321 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2321 0 -12.354915 649612.17 638593.22 651897.74 0.15907323 6266.6027 -2.8548105 -12.354915 649612.17 638593.22 651897.74 0.15907323 6266.6027 -2.8548105 2323 0 -12.354915 649611.94 638593.05 651897.56 0.17473116 6266.578 -2.8319283 -12.354915 649611.94 638593.05 651897.56 0.17473116 6266.578 -2.8319283 Loop time of 0.0343882 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.3549150838117 -12.3549152991571 -12.3549152991571 Force two-norm initial, final = 210.82155 210.8215 Force max component initial, final = 122.6891 122.68907 Final line search alpha, max atom move = 3.1092397e-12 3.8146973e-10 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029486 | 0.029486 | 0.029486 | 0.0 | 85.74 Bond | 9.625e-06 | 9.625e-06 | 9.625e-06 | 0.0 | 0.03 Kspace | 0.0001565 | 0.0001565 | 0.0001565 | 0.0 | 0.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020178 | 0.0020178 | 0.0020178 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.969e-06 | 5.969e-06 | 5.969e-06 | 0.0 | 0.02 Other | | 0.002712 | | | 7.89 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29618 ave 29618 max 29618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29618 Ave neighs/atom = 1480.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151398 estimated absolute RMS force accuracy = 1.5883988e-05 estimated relative force accuracy = 1.1030819e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2323 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2323 0.10890502 -12.354915 649611.91 638593.05 651897.52 0.17418932 6266.5655 -2.832208 -12.354915 649611.91 638593.05 651897.52 0.17418932 6266.5655 -2.832208 2386 0.0024271264 -12.355267 655765.08 640720.06 657987.29 0.2880063 4632.7935 -1.8115031 -12.355267 655765.08 640720.06 657987.29 0.2880063 4632.7935 -1.8115031 Loop time of 0.0621694 on 1 procs for 63 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.3549152991573 -12.3552670173083 -12.35526722105 Force two-norm initial, final = 0.43481985 0.0099491031 Force max component initial, final = 0.10890502 0.0024271264 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 63 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057489 | 0.057489 | 0.057489 | 0.0 | 92.47 Bond | 1.5643e-05 | 1.5643e-05 | 1.5643e-05 | 0.0 | 0.03 Kspace | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040178 | 0.0040178 | 0.0040178 | 0.0 | 6.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000337 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29618 ave 29618 max 29618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29618 Ave neighs/atom = 1480.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 64 =========================== Changing box ... triclinic box = (-3.3441398e-06 -3.3595138e-06 -3.3612503e-06) to (6.6721915 6.7057201 6.7057201) with tilt (2.6199415e-14 1.6667729e-09 -7.8738344e-13) triclinic box = (-3.3441398e-06 -3.3427162e-06 -3.3612503e-06) to (6.6721915 6.6721915 6.7057201) with tilt (2.6199415e-14 1.6667729e-09 -7.8738344e-13) triclinic box = (-3.3441398e-06 -3.3427162e-06 -3.344444e-06) to (6.6721915 6.6721915 6.6721915) with tilt (2.6199415e-14 1.6667729e-09 -7.8738344e-13) triclinic box = (-3.3441398e-06 -3.3427162e-06 -3.344444e-06) to (6.6721915 6.6721915 6.6721915) with tilt (2.6068418e-14 1.6667729e-09 -7.8738344e-13) triclinic box = (-3.3441398e-06 -3.3427162e-06 -3.344444e-06) to (6.6721915 6.6721915 6.6721915) with tilt (2.6068418e-14 1.658439e-09 -7.8738344e-13) triclinic box = (-3.3441398e-06 -3.3427162e-06 -3.344444e-06) to (6.6721915 6.6721915 6.6721915) with tilt (2.6068418e-14 1.658439e-09 -7.8344652e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156575 estimated absolute RMS force accuracy = 1.5905412e-05 estimated relative force accuracy = 1.1045698e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.11141285 -12.372075 684939.82 670531.58 687296.02 0.30125369 2877.8101 -1.6503442 -12.372075 684939.82 670531.58 687296.02 0.30125369 2877.8101 -1.6503442 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29978 ave 29978 max 29978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29978 Ave neighs/atom = 1498.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3449801e-06 -3.3427162e-06 -3.344444e-06) to (6.6738679 6.6721915 6.6721915) with tilt (2.6068418e-14 1.658439e-09 -7.8344652e-13) triclinic box = (-3.3449801e-06 -3.3435561e-06 -3.344444e-06) to (6.6738679 6.6738679 6.6721915) with tilt (2.6068418e-14 1.658439e-09 -7.8344652e-13) triclinic box = (-3.3449801e-06 -3.3435561e-06 -3.3452843e-06) to (6.6738679 6.6738679 6.6738679) with tilt (2.6068418e-14 1.658439e-09 -7.8344652e-13) triclinic box = (-3.3449801e-06 -3.3435561e-06 -3.3452843e-06) to (6.6738679 6.6738679 6.6738679) with tilt (2.6074968e-14 1.658439e-09 -7.8344652e-13) triclinic box = (-3.3449801e-06 -3.3435561e-06 -3.3452843e-06) to (6.6738679 6.6738679 6.6738679) with tilt (2.6074968e-14 1.6588557e-09 -7.8344652e-13) triclinic box = (-3.3449801e-06 -3.3435561e-06 -3.3452843e-06) to (6.6738679 6.6738679 6.6738679) with tilt (2.6074968e-14 1.6588557e-09 -7.8364336e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156316 estimated absolute RMS force accuracy = 1.5904332e-05 estimated relative force accuracy = 1.1044947e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.10561095 -12.371265 683451.07 669009.28 685800.18 0.3189995 2968.0899 -1.6564396 -12.371265 683451.07 669009.28 685800.18 0.3189995 2968.0899 -1.6564396 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29956 ave 29956 max 29956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29956 Ave neighs/atom = 1497.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3458203e-06 -3.3435561e-06 -3.3452843e-06) to (6.6755443 6.6738679 6.6738679) with tilt (2.6074968e-14 1.6588557e-09 -7.8364336e-13) triclinic box = (-3.3458203e-06 -3.344396e-06 -3.3452843e-06) to (6.6755443 6.6755443 6.6738679) with tilt (2.6074968e-14 1.6588557e-09 -7.8364336e-13) triclinic box = (-3.3458203e-06 -3.344396e-06 -3.3461246e-06) to (6.6755443 6.6755443 6.6755443) with tilt (2.6074968e-14 1.6588557e-09 -7.8364336e-13) triclinic box = (-3.3458203e-06 -3.344396e-06 -3.3461246e-06) to (6.6755443 6.6755443 6.6755443) with tilt (2.6081518e-14 1.6588557e-09 -7.8364336e-13) triclinic box = (-3.3458203e-06 -3.344396e-06 -3.3461246e-06) to (6.6755443 6.6755443 6.6755443) with tilt (2.6081518e-14 1.6592724e-09 -7.8364336e-13) triclinic box = (-3.3458203e-06 -3.344396e-06 -3.3461246e-06) to (6.6755443 6.6755443 6.6755443) with tilt (2.6081518e-14 1.6592724e-09 -7.8384021e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18156056 estimated absolute RMS force accuracy = 1.5903252e-05 estimated relative force accuracy = 1.1044197e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.099824871 -12.370445 681966.47 667491.54 684308.19 0.28521939 3058.0651 -1.6516138 -12.370445 681966.47 667491.54 684308.19 0.28521939 3058.0651 -1.6516138 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29932 ave 29932 max 29932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29932 Ave neighs/atom = 1496.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3466606e-06 -3.344396e-06 -3.3461246e-06) to (6.6772208 6.6755443 6.6755443) with tilt (2.6081518e-14 1.6592724e-09 -7.8384021e-13) triclinic box = (-3.3466606e-06 -3.3452359e-06 -3.3461246e-06) to (6.6772208 6.6772208 6.6755443) with tilt (2.6081518e-14 1.6592724e-09 -7.8384021e-13) triclinic box = (-3.3466606e-06 -3.3452359e-06 -3.3469649e-06) to (6.6772208 6.6772208 6.6772208) with tilt (2.6081518e-14 1.6592724e-09 -7.8384021e-13) triclinic box = (-3.3466606e-06 -3.3452359e-06 -3.3469649e-06) to (6.6772208 6.6772208 6.6772208) with tilt (2.6088067e-14 1.6592724e-09 -7.8384021e-13) triclinic box = (-3.3466606e-06 -3.3452359e-06 -3.3469649e-06) to (6.6772208 6.6772208 6.6772208) with tilt (2.6088067e-14 1.6596891e-09 -7.8384021e-13) triclinic box = (-3.3466606e-06 -3.3452359e-06 -3.3469649e-06) to (6.6772208 6.6772208 6.6772208) with tilt (2.6088067e-14 1.6596891e-09 -7.8403706e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18155797 estimated absolute RMS force accuracy = 1.5902173e-05 estimated relative force accuracy = 1.1043448e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.094043639 -12.369617 680484.76 665977.99 682820.58 0.30634105 3147.3136 -1.6783048 -12.369617 680484.76 665977.99 682820.58 0.30634105 3147.3136 -1.6783048 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29928 ave 29928 max 29928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29928 Ave neighs/atom = 1496.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3475008e-06 -3.3452359e-06 -3.3469649e-06) to (6.6788972 6.6772208 6.6772208) with tilt (2.6088067e-14 1.6596891e-09 -7.8403706e-13) triclinic box = (-3.3475008e-06 -3.3460758e-06 -3.3469649e-06) to (6.6788972 6.6788972 6.6772208) with tilt (2.6088067e-14 1.6596891e-09 -7.8403706e-13) triclinic box = (-3.3475008e-06 -3.3460758e-06 -3.3478053e-06) to (6.6788972 6.6788972 6.6788972) with tilt (2.6088067e-14 1.6596891e-09 -7.8403706e-13) triclinic box = (-3.3475008e-06 -3.3460758e-06 -3.3478053e-06) to (6.6788972 6.6788972 6.6788972) with tilt (2.6094617e-14 1.6596891e-09 -7.8403706e-13) triclinic box = (-3.3475008e-06 -3.3460758e-06 -3.3478053e-06) to (6.6788972 6.6788972 6.6788972) with tilt (2.6094617e-14 1.6601058e-09 -7.8403706e-13) triclinic box = (-3.3475008e-06 -3.3460758e-06 -3.3478053e-06) to (6.6788972 6.6788972 6.6788972) with tilt (2.6094617e-14 1.6601058e-09 -7.842339e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18155538 estimated absolute RMS force accuracy = 1.5901095e-05 estimated relative force accuracy = 1.10427e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.088289672 -12.3688 679005.48 664465.97 681335.47 0.30705285 3237.1987 -1.6833049 -12.3688 679005.48 664465.97 681335.47 0.30705285 3237.1987 -1.6833049 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29908 ave 29908 max 29908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29908 Ave neighs/atom = 1495.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.348341e-06 -3.3460758e-06 -3.3478053e-06) to (6.6805736 6.6788972 6.6788972) with tilt (2.6094617e-14 1.6601058e-09 -7.842339e-13) triclinic box = (-3.348341e-06 -3.3469156e-06 -3.3478053e-06) to (6.6805736 6.6805736 6.6788972) with tilt (2.6094617e-14 1.6601058e-09 -7.842339e-13) triclinic box = (-3.348341e-06 -3.3469156e-06 -3.3486456e-06) to (6.6805736 6.6805736 6.6805736) with tilt (2.6094617e-14 1.6601058e-09 -7.842339e-13) triclinic box = (-3.348341e-06 -3.3469156e-06 -3.3486456e-06) to (6.6805736 6.6805736 6.6805736) with tilt (2.6101167e-14 1.6601058e-09 -7.842339e-13) triclinic box = (-3.348341e-06 -3.3469156e-06 -3.3486456e-06) to (6.6805736 6.6805736 6.6805736) with tilt (2.6101167e-14 1.6605225e-09 -7.842339e-13) triclinic box = (-3.348341e-06 -3.3469156e-06 -3.3486456e-06) to (6.6805736 6.6805736 6.6805736) with tilt (2.6101167e-14 1.6605225e-09 -7.8443075e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18155279 estimated absolute RMS force accuracy = 1.5900019e-05 estimated relative force accuracy = 1.1041952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.082545515 -12.367974 677530.38 662957.63 679853.08 0.31684265 3326.677 -1.6851745 -12.367974 677530.38 662957.63 679853.08 0.31684265 3326.677 -1.6851745 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29908 ave 29908 max 29908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29908 Ave neighs/atom = 1495.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3491813e-06 -3.3469156e-06 -3.3486456e-06) to (6.6822501 6.6805736 6.6805736) with tilt (2.6101167e-14 1.6605225e-09 -7.8443075e-13) triclinic box = (-3.3491813e-06 -3.3477555e-06 -3.3486456e-06) to (6.6822501 6.6822501 6.6805736) with tilt (2.6101167e-14 1.6605225e-09 -7.8443075e-13) triclinic box = (-3.3491813e-06 -3.3477555e-06 -3.3494859e-06) to (6.6822501 6.6822501 6.6822501) with tilt (2.6101167e-14 1.6605225e-09 -7.8443075e-13) triclinic box = (-3.3491813e-06 -3.3477555e-06 -3.3494859e-06) to (6.6822501 6.6822501 6.6822501) with tilt (2.6107717e-14 1.6605225e-09 -7.8443075e-13) triclinic box = (-3.3491813e-06 -3.3477555e-06 -3.3494859e-06) to (6.6822501 6.6822501 6.6822501) with tilt (2.6107717e-14 1.6609392e-09 -7.8443075e-13) triclinic box = (-3.3491813e-06 -3.3477555e-06 -3.3494859e-06) to (6.6822501 6.6822501 6.6822501) with tilt (2.6107717e-14 1.6609392e-09 -7.8462759e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1815502 estimated absolute RMS force accuracy = 1.5898943e-05 estimated relative force accuracy = 1.1041205e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.076884772 -12.367138 676059.18 661453.42 678373.89 0.28204165 3415.8158 -1.6994469 -12.367138 676059.18 661453.42 678373.89 0.28204165 3415.8158 -1.6994469 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29908 ave 29908 max 29908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29908 Ave neighs/atom = 1495.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3500215e-06 -3.3477555e-06 -3.3494859e-06) to (6.6839265 6.6822501 6.6822501) with tilt (2.6107717e-14 1.6609392e-09 -7.8462759e-13) triclinic box = (-3.3500215e-06 -3.3485954e-06 -3.3494859e-06) to (6.6839265 6.6839265 6.6822501) with tilt (2.6107717e-14 1.6609392e-09 -7.8462759e-13) triclinic box = (-3.3500215e-06 -3.3485954e-06 -3.3503262e-06) to (6.6839265 6.6839265 6.6839265) with tilt (2.6107717e-14 1.6609392e-09 -7.8462759e-13) triclinic box = (-3.3500215e-06 -3.3485954e-06 -3.3503262e-06) to (6.6839265 6.6839265 6.6839265) with tilt (2.6114267e-14 1.6609392e-09 -7.8462759e-13) triclinic box = (-3.3500215e-06 -3.3485954e-06 -3.3503262e-06) to (6.6839265 6.6839265 6.6839265) with tilt (2.6114267e-14 1.6613559e-09 -7.8462759e-13) triclinic box = (-3.3500215e-06 -3.3485954e-06 -3.3503262e-06) to (6.6839265 6.6839265 6.6839265) with tilt (2.6114267e-14 1.6613559e-09 -7.8482444e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1815476 estimated absolute RMS force accuracy = 1.5897868e-05 estimated relative force accuracy = 1.1040458e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.071303698 -12.366311 674589 659949.5 676896.11 0.28540628 3504.8779 -1.723443 -12.366311 674589 659949.5 676896.11 0.28540628 3504.8779 -1.723443 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29904 ave 29904 max 29904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29904 Ave neighs/atom = 1495.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3508617e-06 -3.3485954e-06 -3.3503262e-06) to (6.6856029 6.6839265 6.6839265) with tilt (2.6114267e-14 1.6613559e-09 -7.8482444e-13) triclinic box = (-3.3508617e-06 -3.3494353e-06 -3.3503262e-06) to (6.6856029 6.6856029 6.6839265) with tilt (2.6114267e-14 1.6613559e-09 -7.8482444e-13) triclinic box = (-3.3508617e-06 -3.3494353e-06 -3.3511665e-06) to (6.6856029 6.6856029 6.6856029) with tilt (2.6114267e-14 1.6613559e-09 -7.8482444e-13) triclinic box = (-3.3508617e-06 -3.3494353e-06 -3.3511665e-06) to (6.6856029 6.6856029 6.6856029) with tilt (2.6120817e-14 1.6613559e-09 -7.8482444e-13) triclinic box = (-3.3508617e-06 -3.3494353e-06 -3.3511665e-06) to (6.6856029 6.6856029 6.6856029) with tilt (2.6120817e-14 1.6617726e-09 -7.8482444e-13) triclinic box = (-3.3508617e-06 -3.3494353e-06 -3.3511665e-06) to (6.6856029 6.6856029 6.6856029) with tilt (2.6120817e-14 1.6617726e-09 -7.8502128e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18154501 estimated absolute RMS force accuracy = 1.5896795e-05 estimated relative force accuracy = 1.1039713e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.065748064 -12.36548 673122.36 658450.42 675423.8 0.27628611 3593.3913 -1.6865245 -12.36548 673122.36 658450.42 675423.8 0.27628611 3593.3913 -1.6865245 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29888 ave 29888 max 29888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29888 Ave neighs/atom = 1494.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.351702e-06 -3.3494353e-06 -3.3511665e-06) to (6.6872794 6.6856029 6.6856029) with tilt (2.6120817e-14 1.6617726e-09 -7.8502128e-13) triclinic box = (-3.351702e-06 -3.3502751e-06 -3.3511665e-06) to (6.6872794 6.6872793 6.6856029) with tilt (2.6120817e-14 1.6617726e-09 -7.8502128e-13) triclinic box = (-3.351702e-06 -3.3502751e-06 -3.3520068e-06) to (6.6872794 6.6872793 6.6872794) with tilt (2.6120817e-14 1.6617726e-09 -7.8502128e-13) triclinic box = (-3.351702e-06 -3.3502751e-06 -3.3520068e-06) to (6.6872794 6.6872793 6.6872794) with tilt (2.6127367e-14 1.6617726e-09 -7.8502128e-13) triclinic box = (-3.351702e-06 -3.3502751e-06 -3.3520068e-06) to (6.6872794 6.6872793 6.6872794) with tilt (2.6127367e-14 1.6621893e-09 -7.8502128e-13) triclinic box = (-3.351702e-06 -3.3502751e-06 -3.3520068e-06) to (6.6872794 6.6872793 6.6872794) with tilt (2.6127367e-14 1.6621893e-09 -7.8521813e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18154243 estimated absolute RMS force accuracy = 1.5895722e-05 estimated relative force accuracy = 1.1038968e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.060213614 -12.364641 671659.1 656956.44 673955.14 0.29955178 3681.7094 -1.7129707 -12.364641 671659.1 656956.44 673955.14 0.29955178 3681.7094 -1.7129707 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29872 ave 29872 max 29872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29872 Ave neighs/atom = 1493.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3525422e-06 -3.3502751e-06 -3.3520068e-06) to (6.6889558 6.6872793 6.6872794) with tilt (2.6127367e-14 1.6621893e-09 -7.8521813e-13) triclinic box = (-3.3525422e-06 -3.351115e-06 -3.3520068e-06) to (6.6889558 6.6889558 6.6872794) with tilt (2.6127367e-14 1.6621893e-09 -7.8521813e-13) triclinic box = (-3.3525422e-06 -3.351115e-06 -3.3528471e-06) to (6.6889558 6.6889558 6.6889558) with tilt (2.6127367e-14 1.6621893e-09 -7.8521813e-13) triclinic box = (-3.3525422e-06 -3.351115e-06 -3.3528471e-06) to (6.6889558 6.6889558 6.6889558) with tilt (2.6133916e-14 1.6621893e-09 -7.8521813e-13) triclinic box = (-3.3525422e-06 -3.351115e-06 -3.3528471e-06) to (6.6889558 6.6889558 6.6889558) with tilt (2.6133916e-14 1.662606e-09 -7.8521813e-13) triclinic box = (-3.3525422e-06 -3.351115e-06 -3.3528471e-06) to (6.6889558 6.6889558 6.6889558) with tilt (2.6133916e-14 1.662606e-09 -7.8541498e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18153984 estimated absolute RMS force accuracy = 1.589465e-05 estimated relative force accuracy = 1.1038224e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.054689204 -12.363799 670198.42 655465.3 672487.26 0.30235308 3769.1953 -1.7346294 -12.363799 670198.42 655465.3 672487.26 0.30235308 3769.1953 -1.7346294 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29850 ave 29850 max 29850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29850 Ave neighs/atom = 1492.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3533824e-06 -3.351115e-06 -3.3528471e-06) to (6.6906322 6.6889558 6.6889558) with tilt (2.6133916e-14 1.662606e-09 -7.8541498e-13) triclinic box = (-3.3533824e-06 -3.3519549e-06 -3.3528471e-06) to (6.6906322 6.6906322 6.6889558) with tilt (2.6133916e-14 1.662606e-09 -7.8541498e-13) triclinic box = (-3.3533824e-06 -3.3519549e-06 -3.3536874e-06) to (6.6906322 6.6906322 6.6906322) with tilt (2.6133916e-14 1.662606e-09 -7.8541498e-13) triclinic box = (-3.3533824e-06 -3.3519549e-06 -3.3536874e-06) to (6.6906322 6.6906322 6.6906322) with tilt (2.6140466e-14 1.662606e-09 -7.8541498e-13) triclinic box = (-3.3533824e-06 -3.3519549e-06 -3.3536874e-06) to (6.6906322 6.6906322 6.6906322) with tilt (2.6140466e-14 1.6630227e-09 -7.8541498e-13) triclinic box = (-3.3533824e-06 -3.3519549e-06 -3.3536874e-06) to (6.6906322 6.6906322 6.6906322) with tilt (2.6140466e-14 1.6630227e-09 -7.8561182e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18153725 estimated absolute RMS force accuracy = 1.5893579e-05 estimated relative force accuracy = 1.103748e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.049166536 -12.362954 668741.33 653976.01 671024.24 0.30255393 3857.1606 -1.7080205 -12.362954 668741.33 653976.01 671024.24 0.30255393 3857.1606 -1.7080205 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29826 ave 29826 max 29826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29826 Ave neighs/atom = 1491.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3542227e-06 -3.3519549e-06 -3.3536874e-06) to (6.6923086 6.6906322 6.6906322) with tilt (2.6140466e-14 1.6630227e-09 -7.8561182e-13) triclinic box = (-3.3542227e-06 -3.3527948e-06 -3.3536874e-06) to (6.6923086 6.6923086 6.6906322) with tilt (2.6140466e-14 1.6630227e-09 -7.8561182e-13) triclinic box = (-3.3542227e-06 -3.3527948e-06 -3.3545278e-06) to (6.6923086 6.6923086 6.6923086) with tilt (2.6140466e-14 1.6630227e-09 -7.8561182e-13) triclinic box = (-3.3542227e-06 -3.3527948e-06 -3.3545278e-06) to (6.6923086 6.6923086 6.6923086) with tilt (2.6147016e-14 1.6630227e-09 -7.8561182e-13) triclinic box = (-3.3542227e-06 -3.3527948e-06 -3.3545278e-06) to (6.6923086 6.6923086 6.6923086) with tilt (2.6147016e-14 1.6634394e-09 -7.8561182e-13) triclinic box = (-3.3542227e-06 -3.3527948e-06 -3.3545278e-06) to (6.6923086 6.6923086 6.6923086) with tilt (2.6147016e-14 1.6634394e-09 -7.8580867e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18153466 estimated absolute RMS force accuracy = 1.589251e-05 estimated relative force accuracy = 1.1036737e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.043675797 -12.362114 667286.36 652488.45 669563.32 0.3148009 3944.651 -1.7579277 -12.362114 667286.36 652488.45 669563.32 0.3148009 3944.651 -1.7579277 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29802 ave 29802 max 29802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29802 Ave neighs/atom = 1490.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3550629e-06 -3.3527948e-06 -3.3545278e-06) to (6.6939851 6.6923086 6.6923086) with tilt (2.6147016e-14 1.6634394e-09 -7.8580867e-13) triclinic box = (-3.3550629e-06 -3.3536347e-06 -3.3545278e-06) to (6.6939851 6.6939851 6.6923086) with tilt (2.6147016e-14 1.6634394e-09 -7.8580867e-13) triclinic box = (-3.3550629e-06 -3.3536347e-06 -3.3553681e-06) to (6.6939851 6.6939851 6.6939851) with tilt (2.6147016e-14 1.6634394e-09 -7.8580867e-13) triclinic box = (-3.3550629e-06 -3.3536347e-06 -3.3553681e-06) to (6.6939851 6.6939851 6.6939851) with tilt (2.6153566e-14 1.6634394e-09 -7.8580867e-13) triclinic box = (-3.3550629e-06 -3.3536347e-06 -3.3553681e-06) to (6.6939851 6.6939851 6.6939851) with tilt (2.6153566e-14 1.663856e-09 -7.8580867e-13) triclinic box = (-3.3550629e-06 -3.3536347e-06 -3.3553681e-06) to (6.6939851 6.6939851 6.6939851) with tilt (2.6153566e-14 1.663856e-09 -7.8600551e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18153207 estimated absolute RMS force accuracy = 1.5891441e-05 estimated relative force accuracy = 1.1035995e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.038196479 -12.361274 665836.02 651006.45 668104.24 0.30708634 4031.5551 -1.7518669 -12.361274 665836.02 651006.45 668104.24 0.30708634 4031.5551 -1.7518669 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29786 ave 29786 max 29786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29786 Ave neighs/atom = 1489.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3559032e-06 -3.3536347e-06 -3.3553681e-06) to (6.6956615 6.6939851 6.6939851) with tilt (2.6153566e-14 1.663856e-09 -7.8600551e-13) triclinic box = (-3.3559032e-06 -3.3544745e-06 -3.3553681e-06) to (6.6956615 6.6956615 6.6939851) with tilt (2.6153566e-14 1.663856e-09 -7.8600551e-13) triclinic box = (-3.3559032e-06 -3.3544745e-06 -3.3562084e-06) to (6.6956615 6.6956615 6.6956615) with tilt (2.6153566e-14 1.663856e-09 -7.8600551e-13) triclinic box = (-3.3559032e-06 -3.3544745e-06 -3.3562084e-06) to (6.6956615 6.6956615 6.6956615) with tilt (2.6160116e-14 1.663856e-09 -7.8600551e-13) triclinic box = (-3.3559032e-06 -3.3544745e-06 -3.3562084e-06) to (6.6956615 6.6956615 6.6956615) with tilt (2.6160116e-14 1.6642727e-09 -7.8600551e-13) triclinic box = (-3.3559032e-06 -3.3544745e-06 -3.3562084e-06) to (6.6956615 6.6956615 6.6956615) with tilt (2.6160116e-14 1.6642727e-09 -7.8620236e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18152949 estimated absolute RMS force accuracy = 1.5890373e-05 estimated relative force accuracy = 1.1035254e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.032727623 -12.360413 664389.56 649527.84 666649.42 0.29152425 4117.3 -1.7513348 -12.360413 664389.56 649527.84 666649.42 0.29152425 4117.3 -1.7513348 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29770 ave 29770 max 29770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29770 Ave neighs/atom = 1488.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3567434e-06 -3.3544745e-06 -3.3562084e-06) to (6.6973379 6.6956615 6.6956615) with tilt (2.6160116e-14 1.6642727e-09 -7.8620236e-13) triclinic box = (-3.3567434e-06 -3.3553144e-06 -3.3562084e-06) to (6.6973379 6.6973379 6.6956615) with tilt (2.6160116e-14 1.6642727e-09 -7.8620236e-13) triclinic box = (-3.3567434e-06 -3.3553144e-06 -3.3570487e-06) to (6.6973379 6.6973379 6.6973379) with tilt (2.6160116e-14 1.6642727e-09 -7.8620236e-13) triclinic box = (-3.3567434e-06 -3.3553144e-06 -3.3570487e-06) to (6.6973379 6.6973379 6.6973379) with tilt (2.6166666e-14 1.6642727e-09 -7.8620236e-13) triclinic box = (-3.3567434e-06 -3.3553144e-06 -3.3570487e-06) to (6.6973379 6.6973379 6.6973379) with tilt (2.6166666e-14 1.6646894e-09 -7.8620236e-13) triclinic box = (-3.3567434e-06 -3.3553144e-06 -3.3570487e-06) to (6.6973379 6.6973379 6.6973379) with tilt (2.6166666e-14 1.6646894e-09 -7.8639921e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1815269 estimated absolute RMS force accuracy = 1.5889307e-05 estimated relative force accuracy = 1.1034513e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.027273484 -12.359562 662944.11 648051.83 665198.38 0.29711902 4203.599 -1.7550539 -12.359562 662944.11 648051.83 665198.38 0.29711902 4203.599 -1.7550539 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29738 ave 29738 max 29738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29738 Ave neighs/atom = 1486.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3575836e-06 -3.3553144e-06 -3.3570487e-06) to (6.6990144 6.6973379 6.6973379) with tilt (2.6166666e-14 1.6646894e-09 -7.8639921e-13) triclinic box = (-3.3575836e-06 -3.3561543e-06 -3.3570487e-06) to (6.6990144 6.6990144 6.6973379) with tilt (2.6166666e-14 1.6646894e-09 -7.8639921e-13) triclinic box = (-3.3575836e-06 -3.3561543e-06 -3.357889e-06) to (6.6990144 6.6990144 6.6990144) with tilt (2.6166666e-14 1.6646894e-09 -7.8639921e-13) triclinic box = (-3.3575836e-06 -3.3561543e-06 -3.357889e-06) to (6.6990144 6.6990144 6.6990144) with tilt (2.6173216e-14 1.6646894e-09 -7.8639921e-13) triclinic box = (-3.3575836e-06 -3.3561543e-06 -3.357889e-06) to (6.6990144 6.6990144 6.6990144) with tilt (2.6173216e-14 1.6651061e-09 -7.8639921e-13) triclinic box = (-3.3575836e-06 -3.3561543e-06 -3.357889e-06) to (6.6990144 6.6990144 6.6990144) with tilt (2.6173216e-14 1.6651061e-09 -7.8659605e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18152432 estimated absolute RMS force accuracy = 1.5888241e-05 estimated relative force accuracy = 1.1033773e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.021840226 -12.358722 661501.66 646578.14 663749.81 0.31016824 4290.6589 -1.7967838 -12.358722 661501.66 646578.14 663749.81 0.31016824 4290.6589 -1.7967838 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29710 ave 29710 max 29710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29710 Ave neighs/atom = 1485.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3584239e-06 -3.3561543e-06 -3.357889e-06) to (6.7006908 6.6990144 6.6990144) with tilt (2.6173216e-14 1.6651061e-09 -7.8659605e-13) triclinic box = (-3.3584239e-06 -3.3569942e-06 -3.357889e-06) to (6.7006908 6.7006908 6.6990144) with tilt (2.6173216e-14 1.6651061e-09 -7.8659605e-13) triclinic box = (-3.3584239e-06 -3.3569942e-06 -3.3587293e-06) to (6.7006908 6.7006908 6.7006908) with tilt (2.6173216e-14 1.6651061e-09 -7.8659605e-13) triclinic box = (-3.3584239e-06 -3.3569942e-06 -3.3587293e-06) to (6.7006908 6.7006908 6.7006908) with tilt (2.6179765e-14 1.6651061e-09 -7.8659605e-13) triclinic box = (-3.3584239e-06 -3.3569942e-06 -3.3587293e-06) to (6.7006908 6.7006908 6.7006908) with tilt (2.6179765e-14 1.6655228e-09 -7.8659605e-13) triclinic box = (-3.3584239e-06 -3.3569942e-06 -3.3587293e-06) to (6.7006908 6.7006908 6.7006908) with tilt (2.6179765e-14 1.6655228e-09 -7.867929e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18152173 estimated absolute RMS force accuracy = 1.5887176e-05 estimated relative force accuracy = 1.1033033e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.01641075 -12.357852 660063.96 645109.69 662304.98 0.31829462 4376.4692 -1.7842709 -12.357852 660063.96 645109.69 662304.98 0.31829462 4376.4692 -1.7842709 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29694 ave 29694 max 29694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29694 Ave neighs/atom = 1484.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3592641e-06 -3.3569942e-06 -3.3587293e-06) to (6.7023672 6.7006908 6.7006908) with tilt (2.6179765e-14 1.6655228e-09 -7.867929e-13) triclinic box = (-3.3592641e-06 -3.3578341e-06 -3.3587293e-06) to (6.7023672 6.7023672 6.7006908) with tilt (2.6179765e-14 1.6655228e-09 -7.867929e-13) triclinic box = (-3.3592641e-06 -3.3578341e-06 -3.3595696e-06) to (6.7023672 6.7023672 6.7023672) with tilt (2.6179765e-14 1.6655228e-09 -7.867929e-13) triclinic box = (-3.3592641e-06 -3.3578341e-06 -3.3595696e-06) to (6.7023672 6.7023672 6.7023672) with tilt (2.6186315e-14 1.6655228e-09 -7.867929e-13) triclinic box = (-3.3592641e-06 -3.3578341e-06 -3.3595696e-06) to (6.7023672 6.7023672 6.7023672) with tilt (2.6186315e-14 1.6659395e-09 -7.867929e-13) triclinic box = (-3.3592641e-06 -3.3578341e-06 -3.3595696e-06) to (6.7023672 6.7023672 6.7023672) with tilt (2.6186315e-14 1.6659395e-09 -7.8698974e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151915 estimated absolute RMS force accuracy = 1.5886112e-05 estimated relative force accuracy = 1.1032295e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.010998903 -12.356986 658628.47 643643.22 660862.6 0.27468518 4462.0053 -1.7875992 -12.356986 658628.47 643643.22 660862.6 0.27468518 4462.0053 -1.7875992 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29686 ave 29686 max 29686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29686 Ave neighs/atom = 1484.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3601043e-06 -3.3578341e-06 -3.3595696e-06) to (6.7040437 6.7023672 6.7023672) with tilt (2.6186315e-14 1.6659395e-09 -7.8698974e-13) triclinic box = (-3.3601043e-06 -3.3586739e-06 -3.3595696e-06) to (6.7040437 6.7040436 6.7023672) with tilt (2.6186315e-14 1.6659395e-09 -7.8698974e-13) triclinic box = (-3.3601043e-06 -3.3586739e-06 -3.3604099e-06) to (6.7040437 6.7040436 6.7040437) with tilt (2.6186315e-14 1.6659395e-09 -7.8698974e-13) triclinic box = (-3.3601043e-06 -3.3586739e-06 -3.3604099e-06) to (6.7040437 6.7040436 6.7040437) with tilt (2.6192865e-14 1.6659395e-09 -7.8698974e-13) triclinic box = (-3.3601043e-06 -3.3586739e-06 -3.3604099e-06) to (6.7040437 6.7040436 6.7040437) with tilt (2.6192865e-14 1.6663562e-09 -7.8698974e-13) triclinic box = (-3.3601043e-06 -3.3586739e-06 -3.3604099e-06) to (6.7040437 6.7040436 6.7040437) with tilt (2.6192865e-14 1.6663562e-09 -7.8718659e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151656 estimated absolute RMS force accuracy = 1.588505e-05 estimated relative force accuracy = 1.1031557e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.0056120049 -12.356135 657194.77 642180.16 659423.84 0.2863399 4548.003 -1.8076313 -12.356135 657194.77 642180.16 659423.84 0.2863399 4548.003 -1.8076313 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29662 ave 29662 max 29662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29662 Ave neighs/atom = 1483.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3609446e-06 -3.3586739e-06 -3.3604099e-06) to (6.7057201 6.7040436 6.7040437) with tilt (2.6192865e-14 1.6663562e-09 -7.8718659e-13) triclinic box = (-3.3609446e-06 -3.3595138e-06 -3.3604099e-06) to (6.7057201 6.7057201 6.7040437) with tilt (2.6192865e-14 1.6663562e-09 -7.8718659e-13) triclinic box = (-3.3609446e-06 -3.3595138e-06 -3.3612503e-06) to (6.7057201 6.7057201 6.7057201) with tilt (2.6192865e-14 1.6663562e-09 -7.8718659e-13) triclinic box = (-3.3609446e-06 -3.3595138e-06 -3.3612503e-06) to (6.7057201 6.7057201 6.7057201) with tilt (2.6199415e-14 1.6663562e-09 -7.8718659e-13) triclinic box = (-3.3609446e-06 -3.3595138e-06 -3.3612503e-06) to (6.7057201 6.7057201 6.7057201) with tilt (2.6199415e-14 1.6667729e-09 -7.8718659e-13) triclinic box = (-3.3609446e-06 -3.3595138e-06 -3.3612503e-06) to (6.7057201 6.7057201 6.7057201) with tilt (2.6199415e-14 1.6667729e-09 -7.8738344e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151398 estimated absolute RMS force accuracy = 1.5883988e-05 estimated relative force accuracy = 1.1030819e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.0024271264 -12.355267 655765.08 640720.06 657987.29 0.2880063 4632.7935 -1.8115031 -12.355267 655765.08 640720.06 657987.29 0.2880063 4632.7935 -1.8115031 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29642 ave 29642 max 29642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29642 Ave neighs/atom = 1482.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3617848e-06 -3.3595138e-06 -3.3612503e-06) to (6.7073965 6.7057201 6.7057201) with tilt (2.6199415e-14 1.6667729e-09 -7.8738344e-13) triclinic box = (-3.3617848e-06 -3.3603537e-06 -3.3612503e-06) to (6.7073965 6.7073965 6.7057201) with tilt (2.6199415e-14 1.6667729e-09 -7.8738344e-13) triclinic box = (-3.3617848e-06 -3.3603537e-06 -3.3620906e-06) to (6.7073965 6.7073965 6.7073965) with tilt (2.6199415e-14 1.6667729e-09 -7.8738344e-13) triclinic box = (-3.3617848e-06 -3.3603537e-06 -3.3620906e-06) to (6.7073965 6.7073965 6.7073965) with tilt (2.6205965e-14 1.6667729e-09 -7.8738344e-13) triclinic box = (-3.3617848e-06 -3.3603537e-06 -3.3620906e-06) to (6.7073965 6.7073965 6.7073965) with tilt (2.6205965e-14 1.6671896e-09 -7.8738344e-13) triclinic box = (-3.3617848e-06 -3.3603537e-06 -3.3620906e-06) to (6.7073965 6.7073965 6.7073965) with tilt (2.6205965e-14 1.6671896e-09 -7.8758028e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1815114 estimated absolute RMS force accuracy = 1.5882927e-05 estimated relative force accuracy = 1.1030083e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.0073123839 -12.354393 654338.12 639263.42 656554.99 0.29463889 4717.4216 -1.8080558 -12.354393 654338.12 639263.42 656554.99 0.29463889 4717.4216 -1.8080558 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29610 ave 29610 max 29610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29610 Ave neighs/atom = 1480.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.362625e-06 -3.3603537e-06 -3.3620906e-06) to (6.7090729 6.7073965 6.7073965) with tilt (2.6205965e-14 1.6671896e-09 -7.8758028e-13) triclinic box = (-3.362625e-06 -3.3611936e-06 -3.3620906e-06) to (6.7090729 6.7090729 6.7073965) with tilt (2.6205965e-14 1.6671896e-09 -7.8758028e-13) triclinic box = (-3.362625e-06 -3.3611936e-06 -3.3629309e-06) to (6.7090729 6.7090729 6.7090729) with tilt (2.6205965e-14 1.6671896e-09 -7.8758028e-13) triclinic box = (-3.362625e-06 -3.3611936e-06 -3.3629309e-06) to (6.7090729 6.7090729 6.7090729) with tilt (2.6212515e-14 1.6671896e-09 -7.8758028e-13) triclinic box = (-3.362625e-06 -3.3611936e-06 -3.3629309e-06) to (6.7090729 6.7090729 6.7090729) with tilt (2.6212515e-14 1.6676063e-09 -7.8758028e-13) triclinic box = (-3.362625e-06 -3.3611936e-06 -3.3629309e-06) to (6.7090729 6.7090729 6.7090729) with tilt (2.6212515e-14 1.6676063e-09 -7.8777713e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18150882 estimated absolute RMS force accuracy = 1.5881868e-05 estimated relative force accuracy = 1.1029347e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.012800016 -12.353524 652914.78 637809.51 655124.68 0.33190282 4802.3397 -1.8262943 -12.353524 652914.78 637809.51 655124.68 0.33190282 4802.3397 -1.8262943 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29586 ave 29586 max 29586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29586 Ave neighs/atom = 1479.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3634653e-06 -3.3611936e-06 -3.3629309e-06) to (6.7107494 6.7090729 6.7090729) with tilt (2.6212515e-14 1.6676063e-09 -7.8777713e-13) triclinic box = (-3.3634653e-06 -3.3620334e-06 -3.3629309e-06) to (6.7107494 6.7107494 6.7090729) with tilt (2.6212515e-14 1.6676063e-09 -7.8777713e-13) triclinic box = (-3.3634653e-06 -3.3620334e-06 -3.3637712e-06) to (6.7107494 6.7107494 6.7107494) with tilt (2.6212515e-14 1.6676063e-09 -7.8777713e-13) triclinic box = (-3.3634653e-06 -3.3620334e-06 -3.3637712e-06) to (6.7107494 6.7107494 6.7107494) with tilt (2.6219065e-14 1.6676063e-09 -7.8777713e-13) triclinic box = (-3.3634653e-06 -3.3620334e-06 -3.3637712e-06) to (6.7107494 6.7107494 6.7107494) with tilt (2.6219065e-14 1.668023e-09 -7.8777713e-13) triclinic box = (-3.3634653e-06 -3.3620334e-06 -3.3637712e-06) to (6.7107494 6.7107494 6.7107494) with tilt (2.6219065e-14 1.668023e-09 -7.8797397e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18150624 estimated absolute RMS force accuracy = 1.5880809e-05 estimated relative force accuracy = 1.1028611e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.018269282 -12.352657 651493.58 636360.01 653697.59 0.26045935 4887.0763 -1.804121 -12.352657 651493.58 636360.01 653697.59 0.26045935 4887.0763 -1.804121 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29562 ave 29562 max 29562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29562 Ave neighs/atom = 1478.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3643055e-06 -3.3620334e-06 -3.3637712e-06) to (6.7124258 6.7107494 6.7107494) with tilt (2.6219065e-14 1.668023e-09 -7.8797397e-13) triclinic box = (-3.3643055e-06 -3.3628733e-06 -3.3637712e-06) to (6.7124258 6.7124258 6.7107494) with tilt (2.6219065e-14 1.668023e-09 -7.8797397e-13) triclinic box = (-3.3643055e-06 -3.3628733e-06 -3.3646115e-06) to (6.7124258 6.7124258 6.7124258) with tilt (2.6219065e-14 1.668023e-09 -7.8797397e-13) triclinic box = (-3.3643055e-06 -3.3628733e-06 -3.3646115e-06) to (6.7124258 6.7124258 6.7124258) with tilt (2.6225614e-14 1.668023e-09 -7.8797397e-13) triclinic box = (-3.3643055e-06 -3.3628733e-06 -3.3646115e-06) to (6.7124258 6.7124258 6.7124258) with tilt (2.6225614e-14 1.6684397e-09 -7.8797397e-13) triclinic box = (-3.3643055e-06 -3.3628733e-06 -3.3646115e-06) to (6.7124258 6.7124258 6.7124258) with tilt (2.6225614e-14 1.6684397e-09 -7.8817082e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18150366 estimated absolute RMS force accuracy = 1.5879751e-05 estimated relative force accuracy = 1.1027877e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.023736774 -12.35178 650075.92 634912.34 652273.41 0.29530417 4971.0774 -1.8422657 -12.35178 650075.92 634912.34 652273.41 0.29530417 4971.0774 -1.8422657 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29534 ave 29534 max 29534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29534 Ave neighs/atom = 1476.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3651457e-06 -3.3628733e-06 -3.3646115e-06) to (6.7141022 6.7124258 6.7124258) with tilt (2.6225614e-14 1.6684397e-09 -7.8817082e-13) triclinic box = (-3.3651457e-06 -3.3637132e-06 -3.3646115e-06) to (6.7141022 6.7141022 6.7124258) with tilt (2.6225614e-14 1.6684397e-09 -7.8817082e-13) triclinic box = (-3.3651457e-06 -3.3637132e-06 -3.3654518e-06) to (6.7141022 6.7141022 6.7141022) with tilt (2.6225614e-14 1.6684397e-09 -7.8817082e-13) triclinic box = (-3.3651457e-06 -3.3637132e-06 -3.3654518e-06) to (6.7141022 6.7141022 6.7141022) with tilt (2.6232164e-14 1.6684397e-09 -7.8817082e-13) triclinic box = (-3.3651457e-06 -3.3637132e-06 -3.3654518e-06) to (6.7141022 6.7141022 6.7141022) with tilt (2.6232164e-14 1.6688564e-09 -7.8817082e-13) triclinic box = (-3.3651457e-06 -3.3637132e-06 -3.3654518e-06) to (6.7141022 6.7141022 6.7141022) with tilt (2.6232164e-14 1.6688564e-09 -7.8836766e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18150108 estimated absolute RMS force accuracy = 1.5878694e-05 estimated relative force accuracy = 1.1027143e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.029181251 -12.350896 648662.38 633468.52 650852.63 0.29783415 5054.8785 -1.8404271 -12.350896 648662.38 633468.52 650852.63 0.29783415 5054.8785 -1.8404271 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29462 ave 29462 max 29462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29462 Ave neighs/atom = 1473.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.365986e-06 -3.3637132e-06 -3.3654518e-06) to (6.7157787 6.7141022 6.7141022) with tilt (2.6232164e-14 1.6688564e-09 -7.8836766e-13) triclinic box = (-3.365986e-06 -3.3645531e-06 -3.3654518e-06) to (6.7157787 6.7157787 6.7141022) with tilt (2.6232164e-14 1.6688564e-09 -7.8836766e-13) triclinic box = (-3.365986e-06 -3.3645531e-06 -3.3662921e-06) to (6.7157787 6.7157787 6.7157787) with tilt (2.6232164e-14 1.6688564e-09 -7.8836766e-13) triclinic box = (-3.365986e-06 -3.3645531e-06 -3.3662921e-06) to (6.7157787 6.7157787 6.7157787) with tilt (2.6238714e-14 1.6688564e-09 -7.8836766e-13) triclinic box = (-3.365986e-06 -3.3645531e-06 -3.3662921e-06) to (6.7157787 6.7157787 6.7157787) with tilt (2.6238714e-14 1.6692731e-09 -7.8836766e-13) triclinic box = (-3.365986e-06 -3.3645531e-06 -3.3662921e-06) to (6.7157787 6.7157787 6.7157787) with tilt (2.6238714e-14 1.6692731e-09 -7.8856451e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1814985 estimated absolute RMS force accuracy = 1.5877638e-05 estimated relative force accuracy = 1.102641e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.034610934 -12.35002 647249.77 632027.63 649433.99 0.28914448 5138.8 -1.856107 -12.35002 647249.77 632027.63 649433.99 0.28914448 5138.8 -1.856107 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29394 ave 29394 max 29394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29394 Ave neighs/atom = 1469.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3668262e-06 -3.3645531e-06 -3.3662921e-06) to (6.7174551 6.7157787 6.7157787) with tilt (2.6238714e-14 1.6692731e-09 -7.8856451e-13) triclinic box = (-3.3668262e-06 -3.365393e-06 -3.3662921e-06) to (6.7174551 6.7174551 6.7157787) with tilt (2.6238714e-14 1.6692731e-09 -7.8856451e-13) triclinic box = (-3.3668262e-06 -3.365393e-06 -3.3671324e-06) to (6.7174551 6.7174551 6.7174551) with tilt (2.6238714e-14 1.6692731e-09 -7.8856451e-13) triclinic box = (-3.3668262e-06 -3.365393e-06 -3.3671324e-06) to (6.7174551 6.7174551 6.7174551) with tilt (2.6245264e-14 1.6692731e-09 -7.8856451e-13) triclinic box = (-3.3668262e-06 -3.365393e-06 -3.3671324e-06) to (6.7174551 6.7174551 6.7174551) with tilt (2.6245264e-14 1.6696898e-09 -7.8856451e-13) triclinic box = (-3.3668262e-06 -3.365393e-06 -3.3671324e-06) to (6.7174551 6.7174551 6.7174551) with tilt (2.6245264e-14 1.6696898e-09 -7.8876136e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18149592 estimated absolute RMS force accuracy = 1.5876584e-05 estimated relative force accuracy = 1.1025677e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.040031843 -12.349145 645840.05 630587.84 648018.61 0.29676807 5222.263 -1.8359415 -12.349145 645840.05 630587.84 648018.61 0.29676807 5222.263 -1.8359415 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29314 ave 29314 max 29314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29314 Ave neighs/atom = 1465.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3676665e-06 -3.365393e-06 -3.3671324e-06) to (6.7191315 6.7174551 6.7174551) with tilt (2.6245264e-14 1.6696898e-09 -7.8876136e-13) triclinic box = (-3.3676665e-06 -3.3662328e-06 -3.3671324e-06) to (6.7191315 6.7191315 6.7174551) with tilt (2.6245264e-14 1.6696898e-09 -7.8876136e-13) triclinic box = (-3.3676665e-06 -3.3662328e-06 -3.3679728e-06) to (6.7191315 6.7191315 6.7191315) with tilt (2.6245264e-14 1.6696898e-09 -7.8876136e-13) triclinic box = (-3.3676665e-06 -3.3662328e-06 -3.3679728e-06) to (6.7191315 6.7191315 6.7191315) with tilt (2.6251814e-14 1.6696898e-09 -7.8876136e-13) triclinic box = (-3.3676665e-06 -3.3662328e-06 -3.3679728e-06) to (6.7191315 6.7191315 6.7191315) with tilt (2.6251814e-14 1.6701064e-09 -7.8876136e-13) triclinic box = (-3.3676665e-06 -3.3662328e-06 -3.3679728e-06) to (6.7191315 6.7191315 6.7191315) with tilt (2.6251814e-14 1.6701064e-09 -7.889582e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18149334 estimated absolute RMS force accuracy = 1.587553e-05 estimated relative force accuracy = 1.1024945e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.045427482 -12.348252 644435.51 629153.44 646607.15 0.29862445 5304.9901 -1.8688517 -12.348252 644435.51 629153.44 646607.15 0.29862445 5304.9901 -1.8688517 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29306 ave 29306 max 29306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29306 Ave neighs/atom = 1465.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3685067e-06 -3.3662328e-06 -3.3679728e-06) to (6.720808 6.7191315 6.7191315) with tilt (2.6251814e-14 1.6701064e-09 -7.889582e-13) triclinic box = (-3.3685067e-06 -3.3670727e-06 -3.3679728e-06) to (6.720808 6.7208079 6.7191315) with tilt (2.6251814e-14 1.6701064e-09 -7.889582e-13) triclinic box = (-3.3685067e-06 -3.3670727e-06 -3.3688131e-06) to (6.720808 6.7208079 6.720808) with tilt (2.6251814e-14 1.6701064e-09 -7.889582e-13) triclinic box = (-3.3685067e-06 -3.3670727e-06 -3.3688131e-06) to (6.720808 6.7208079 6.720808) with tilt (2.6258364e-14 1.6701064e-09 -7.889582e-13) triclinic box = (-3.3685067e-06 -3.3670727e-06 -3.3688131e-06) to (6.720808 6.7208079 6.720808) with tilt (2.6258364e-14 1.6705231e-09 -7.889582e-13) triclinic box = (-3.3685067e-06 -3.3670727e-06 -3.3688131e-06) to (6.720808 6.7208079 6.720808) with tilt (2.6258364e-14 1.6705231e-09 -7.8915505e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18149076 estimated absolute RMS force accuracy = 1.5874477e-05 estimated relative force accuracy = 1.1024214e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.050823275 -12.347364 643033.43 627721.93 645197.34 0.29055654 5387.9045 -1.8995133 -12.347364 643033.43 627721.93 645197.34 0.29055654 5387.9045 -1.8995133 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29274 ave 29274 max 29274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29274 Ave neighs/atom = 1463.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3693469e-06 -3.3670727e-06 -3.3688131e-06) to (6.7224844 6.7208079 6.720808) with tilt (2.6258364e-14 1.6705231e-09 -7.8915505e-13) triclinic box = (-3.3693469e-06 -3.3679126e-06 -3.3688131e-06) to (6.7224844 6.7224844 6.720808) with tilt (2.6258364e-14 1.6705231e-09 -7.8915505e-13) triclinic box = (-3.3693469e-06 -3.3679126e-06 -3.3696534e-06) to (6.7224844 6.7224844 6.7224844) with tilt (2.6258364e-14 1.6705231e-09 -7.8915505e-13) triclinic box = (-3.3693469e-06 -3.3679126e-06 -3.3696534e-06) to (6.7224844 6.7224844 6.7224844) with tilt (2.6264914e-14 1.6705231e-09 -7.8915505e-13) triclinic box = (-3.3693469e-06 -3.3679126e-06 -3.3696534e-06) to (6.7224844 6.7224844 6.7224844) with tilt (2.6264914e-14 1.6709398e-09 -7.8915505e-13) triclinic box = (-3.3693469e-06 -3.3679126e-06 -3.3696534e-06) to (6.7224844 6.7224844 6.7224844) with tilt (2.6264914e-14 1.6709398e-09 -7.8935189e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18148819 estimated absolute RMS force accuracy = 1.5873425e-05 estimated relative force accuracy = 1.1023484e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.056192522 -12.346478 641633.05 626292.94 643791.25 0.28193339 5470.7557 -1.8703409 -12.346478 641633.05 626292.94 643791.25 0.28193339 5470.7557 -1.8703409 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29218 ave 29218 max 29218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29218 Ave neighs/atom = 1460.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3701872e-06 -3.3679126e-06 -3.3696534e-06) to (6.7241608 6.7224844 6.7224844) with tilt (2.6264914e-14 1.6709398e-09 -7.8935189e-13) triclinic box = (-3.3701872e-06 -3.3687525e-06 -3.3696534e-06) to (6.7241608 6.7241608 6.7224844) with tilt (2.6264914e-14 1.6709398e-09 -7.8935189e-13) triclinic box = (-3.3701872e-06 -3.3687525e-06 -3.3704937e-06) to (6.7241608 6.7241608 6.7241608) with tilt (2.6264914e-14 1.6709398e-09 -7.8935189e-13) triclinic box = (-3.3701872e-06 -3.3687525e-06 -3.3704937e-06) to (6.7241608 6.7241608 6.7241608) with tilt (2.6271463e-14 1.6709398e-09 -7.8935189e-13) triclinic box = (-3.3701872e-06 -3.3687525e-06 -3.3704937e-06) to (6.7241608 6.7241608 6.7241608) with tilt (2.6271463e-14 1.6713565e-09 -7.8935189e-13) triclinic box = (-3.3701872e-06 -3.3687525e-06 -3.3704937e-06) to (6.7241608 6.7241608 6.7241608) with tilt (2.6271463e-14 1.6713565e-09 -7.8954874e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18148561 estimated absolute RMS force accuracy = 1.5872374e-05 estimated relative force accuracy = 1.1022754e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.061553084 -12.345582 640236.85 624867.66 642389 0.26774934 5552.9795 -1.902165 -12.345582 640236.85 624867.66 642389 0.26774934 5552.9795 -1.902165 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29202 ave 29202 max 29202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29202 Ave neighs/atom = 1460.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3710274e-06 -3.3687525e-06 -3.3704937e-06) to (6.7258372 6.7241608 6.7241608) with tilt (2.6271463e-14 1.6713565e-09 -7.8954874e-13) triclinic box = (-3.3710274e-06 -3.3695923e-06 -3.3704937e-06) to (6.7258372 6.7258372 6.7241608) with tilt (2.6271463e-14 1.6713565e-09 -7.8954874e-13) triclinic box = (-3.3710274e-06 -3.3695923e-06 -3.371334e-06) to (6.7258372 6.7258372 6.7258372) with tilt (2.6271463e-14 1.6713565e-09 -7.8954874e-13) triclinic box = (-3.3710274e-06 -3.3695923e-06 -3.371334e-06) to (6.7258372 6.7258372 6.7258372) with tilt (2.6278013e-14 1.6713565e-09 -7.8954874e-13) triclinic box = (-3.3710274e-06 -3.3695923e-06 -3.371334e-06) to (6.7258372 6.7258372 6.7258372) with tilt (2.6278013e-14 1.6717732e-09 -7.8954874e-13) triclinic box = (-3.3710274e-06 -3.3695923e-06 -3.371334e-06) to (6.7258372 6.7258372 6.7258372) with tilt (2.6278013e-14 1.6717732e-09 -7.8974559e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18148304 estimated absolute RMS force accuracy = 1.5871324e-05 estimated relative force accuracy = 1.1022025e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.066894344 -12.344686 638843.31 623445.4 640988.55 0.28258529 5635.045 -1.9010994 -12.344686 638843.31 623445.4 640988.55 0.28258529 5635.045 -1.9010994 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29182 ave 29182 max 29182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29182 Ave neighs/atom = 1459.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3718676e-06 -3.3695923e-06 -3.371334e-06) to (6.7275137 6.7258372 6.7258372) with tilt (2.6278013e-14 1.6717732e-09 -7.8974559e-13) triclinic box = (-3.3718676e-06 -3.3704322e-06 -3.371334e-06) to (6.7275137 6.7275137 6.7258372) with tilt (2.6278013e-14 1.6717732e-09 -7.8974559e-13) triclinic box = (-3.3718676e-06 -3.3704322e-06 -3.3721743e-06) to (6.7275137 6.7275137 6.7275137) with tilt (2.6278013e-14 1.6717732e-09 -7.8974559e-13) triclinic box = (-3.3718676e-06 -3.3704322e-06 -3.3721743e-06) to (6.7275137 6.7275137 6.7275137) with tilt (2.6284563e-14 1.6717732e-09 -7.8974559e-13) triclinic box = (-3.3718676e-06 -3.3704322e-06 -3.3721743e-06) to (6.7275137 6.7275137 6.7275137) with tilt (2.6284563e-14 1.6721899e-09 -7.8974559e-13) triclinic box = (-3.3718676e-06 -3.3704322e-06 -3.3721743e-06) to (6.7275137 6.7275137 6.7275137) with tilt (2.6284563e-14 1.6721899e-09 -7.8994243e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18148046 estimated absolute RMS force accuracy = 1.5870275e-05 estimated relative force accuracy = 1.1021296e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.072232403 -12.343787 637452.76 622026.3 639590.85 0.29840313 5716.43 -1.901048 -12.343787 637452.76 622026.3 639590.85 0.29840313 5716.43 -1.901048 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29174 ave 29174 max 29174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29174 Ave neighs/atom = 1458.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3727079e-06 -3.3704322e-06 -3.3721743e-06) to (6.7291901 6.7275137 6.7275137) with tilt (2.6284563e-14 1.6721899e-09 -7.8994243e-13) triclinic box = (-3.3727079e-06 -3.3712721e-06 -3.3721743e-06) to (6.7291901 6.7291901 6.7275137) with tilt (2.6284563e-14 1.6721899e-09 -7.8994243e-13) triclinic box = (-3.3727079e-06 -3.3712721e-06 -3.3730146e-06) to (6.7291901 6.7291901 6.7291901) with tilt (2.6284563e-14 1.6721899e-09 -7.8994243e-13) triclinic box = (-3.3727079e-06 -3.3712721e-06 -3.3730146e-06) to (6.7291901 6.7291901 6.7291901) with tilt (2.6291113e-14 1.6721899e-09 -7.8994243e-13) triclinic box = (-3.3727079e-06 -3.3712721e-06 -3.3730146e-06) to (6.7291901 6.7291901 6.7291901) with tilt (2.6291113e-14 1.6726066e-09 -7.8994243e-13) triclinic box = (-3.3727079e-06 -3.3712721e-06 -3.3730146e-06) to (6.7291901 6.7291901 6.7291901) with tilt (2.6291113e-14 1.6726066e-09 -7.9013928e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18147789 estimated absolute RMS force accuracy = 1.5869227e-05 estimated relative force accuracy = 1.1020568e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.077542472 -12.342884 636065.97 620610.24 638197.32 0.30490679 5798.8115 -1.9479871 -12.342884 636065.97 620610.24 638197.32 0.30490679 5798.8115 -1.9479871 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29166 ave 29166 max 29166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29166 Ave neighs/atom = 1458.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3735481e-06 -3.3712721e-06 -3.3730146e-06) to (6.7308665 6.7291901 6.7291901) with tilt (2.6291113e-14 1.6726066e-09 -7.9013928e-13) triclinic box = (-3.3735481e-06 -3.372112e-06 -3.3730146e-06) to (6.7308665 6.7308665 6.7291901) with tilt (2.6291113e-14 1.6726066e-09 -7.9013928e-13) triclinic box = (-3.3735481e-06 -3.372112e-06 -3.373855e-06) to (6.7308665 6.7308665 6.7308665) with tilt (2.6291113e-14 1.6726066e-09 -7.9013928e-13) triclinic box = (-3.3735481e-06 -3.372112e-06 -3.373855e-06) to (6.7308665 6.7308665 6.7308665) with tilt (2.6297663e-14 1.6726066e-09 -7.9013928e-13) triclinic box = (-3.3735481e-06 -3.372112e-06 -3.373855e-06) to (6.7308665 6.7308665 6.7308665) with tilt (2.6297663e-14 1.6730233e-09 -7.9013928e-13) triclinic box = (-3.3735481e-06 -3.372112e-06 -3.373855e-06) to (6.7308665 6.7308665 6.7308665) with tilt (2.6297663e-14 1.6730233e-09 -7.9033612e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18147531 estimated absolute RMS force accuracy = 1.586818e-05 estimated relative force accuracy = 1.1019841e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.08284561 -12.341994 634681.54 619195.9 636805.51 0.30252813 5880.8432 -1.9456584 -12.341994 634681.54 619195.9 636805.51 0.30252813 5880.8432 -1.9456584 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29158 ave 29158 max 29158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29158 Ave neighs/atom = 1457.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3743883e-06 -3.372112e-06 -3.373855e-06) to (6.732543 6.7308665 6.7308665) with tilt (2.6297663e-14 1.6730233e-09 -7.9033612e-13) triclinic box = (-3.3743883e-06 -3.3729519e-06 -3.373855e-06) to (6.732543 6.732543 6.7308665) with tilt (2.6297663e-14 1.6730233e-09 -7.9033612e-13) triclinic box = (-3.3743883e-06 -3.3729519e-06 -3.3746953e-06) to (6.732543 6.732543 6.732543) with tilt (2.6297663e-14 1.6730233e-09 -7.9033612e-13) triclinic box = (-3.3743883e-06 -3.3729519e-06 -3.3746953e-06) to (6.732543 6.732543 6.732543) with tilt (2.6304213e-14 1.6730233e-09 -7.9033612e-13) triclinic box = (-3.3743883e-06 -3.3729519e-06 -3.3746953e-06) to (6.732543 6.732543 6.732543) with tilt (2.6304213e-14 1.67344e-09 -7.9033612e-13) triclinic box = (-3.3743883e-06 -3.3729519e-06 -3.3746953e-06) to (6.732543 6.732543 6.732543) with tilt (2.6304213e-14 1.67344e-09 -7.9053297e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18147274 estimated absolute RMS force accuracy = 1.5867134e-05 estimated relative force accuracy = 1.1019115e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.088135656 -12.341076 633299.89 617786.99 635417.78 0.29324967 5961.4493 -1.9242583 -12.341076 633299.89 617786.99 635417.78 0.29324967 5961.4493 -1.9242583 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29158 ave 29158 max 29158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29158 Ave neighs/atom = 1457.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3752286e-06 -3.3729519e-06 -3.3746953e-06) to (6.7342194 6.732543 6.732543) with tilt (2.6304213e-14 1.67344e-09 -7.9053297e-13) triclinic box = (-3.3752286e-06 -3.3737917e-06 -3.3746953e-06) to (6.7342194 6.7342194 6.732543) with tilt (2.6304213e-14 1.67344e-09 -7.9053297e-13) triclinic box = (-3.3752286e-06 -3.3737917e-06 -3.3755356e-06) to (6.7342194 6.7342194 6.7342194) with tilt (2.6304213e-14 1.67344e-09 -7.9053297e-13) triclinic box = (-3.3752286e-06 -3.3737917e-06 -3.3755356e-06) to (6.7342194 6.7342194 6.7342194) with tilt (2.6310762e-14 1.67344e-09 -7.9053297e-13) triclinic box = (-3.3752286e-06 -3.3737917e-06 -3.3755356e-06) to (6.7342194 6.7342194 6.7342194) with tilt (2.6310762e-14 1.6738567e-09 -7.9053297e-13) triclinic box = (-3.3752286e-06 -3.3737917e-06 -3.3755356e-06) to (6.7342194 6.7342194 6.7342194) with tilt (2.6310762e-14 1.6738567e-09 -7.9072981e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18147017 estimated absolute RMS force accuracy = 1.5866089e-05 estimated relative force accuracy = 1.1018389e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.093409108 -12.340171 631920.21 616380.08 634032.2 0.29679201 6042.1534 -1.9337404 -12.340171 631920.21 616380.08 634032.2 0.29679201 6042.1534 -1.9337404 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29158 ave 29158 max 29158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29158 Ave neighs/atom = 1457.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3760688e-06 -3.3737917e-06 -3.3755356e-06) to (6.7358958 6.7342194 6.7342194) with tilt (2.6310762e-14 1.6738567e-09 -7.9072981e-13) triclinic box = (-3.3760688e-06 -3.3746316e-06 -3.3755356e-06) to (6.7358958 6.7358958 6.7342194) with tilt (2.6310762e-14 1.6738567e-09 -7.9072981e-13) triclinic box = (-3.3760688e-06 -3.3746316e-06 -3.3763759e-06) to (6.7358958 6.7358958 6.7358958) with tilt (2.6310762e-14 1.6738567e-09 -7.9072981e-13) triclinic box = (-3.3760688e-06 -3.3746316e-06 -3.3763759e-06) to (6.7358958 6.7358958 6.7358958) with tilt (2.6317312e-14 1.6738567e-09 -7.9072981e-13) triclinic box = (-3.3760688e-06 -3.3746316e-06 -3.3763759e-06) to (6.7358958 6.7358958 6.7358958) with tilt (2.6317312e-14 1.6742734e-09 -7.9072981e-13) triclinic box = (-3.3760688e-06 -3.3746316e-06 -3.3763759e-06) to (6.7358958 6.7358958 6.7358958) with tilt (2.6317312e-14 1.6742734e-09 -7.9092666e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1814676 estimated absolute RMS force accuracy = 1.5865045e-05 estimated relative force accuracy = 1.1017664e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.098670485 -12.33927 630541.41 614974.45 632649.24 0.30108643 6123.1618 -1.9758933 -12.33927 630541.41 614974.45 632649.24 0.30108643 6123.1618 -1.9758933 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29150 ave 29150 max 29150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29150 Ave neighs/atom = 1457.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3769091e-06 -3.3746316e-06 -3.3763759e-06) to (6.7375723 6.7358958 6.7358958) with tilt (2.6317312e-14 1.6742734e-09 -7.9092666e-13) triclinic box = (-3.3769091e-06 -3.3754715e-06 -3.3763759e-06) to (6.7375723 6.7375723 6.7358958) with tilt (2.6317312e-14 1.6742734e-09 -7.9092666e-13) triclinic box = (-3.3769091e-06 -3.3754715e-06 -3.3772162e-06) to (6.7375723 6.7375723 6.7375723) with tilt (2.6317312e-14 1.6742734e-09 -7.9092666e-13) triclinic box = (-3.3769091e-06 -3.3754715e-06 -3.3772162e-06) to (6.7375723 6.7375723 6.7375723) with tilt (2.6323862e-14 1.6742734e-09 -7.9092666e-13) triclinic box = (-3.3769091e-06 -3.3754715e-06 -3.3772162e-06) to (6.7375723 6.7375723 6.7375723) with tilt (2.6323862e-14 1.6746901e-09 -7.9092666e-13) triclinic box = (-3.3769091e-06 -3.3754715e-06 -3.3772162e-06) to (6.7375723 6.7375723 6.7375723) with tilt (2.6323862e-14 1.6746901e-09 -7.9112351e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146502 estimated absolute RMS force accuracy = 1.5864002e-05 estimated relative force accuracy = 1.101694e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.10391605 -12.338353 629168.54 613574.12 631270.59 0.29921692 6203.5805 -1.9801253 -12.338353 629168.54 613574.12 631270.59 0.29921692 6203.5805 -1.9801253 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29126 ave 29126 max 29126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29126 Ave neighs/atom = 1456.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3777493e-06 -3.3754715e-06 -3.3772162e-06) to (6.7392487 6.7375723 6.7375723) with tilt (2.6323862e-14 1.6746901e-09 -7.9112351e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3772162e-06) to (6.7392487 6.7392487 6.7375723) with tilt (2.6323862e-14 1.6746901e-09 -7.9112351e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6323862e-14 1.6746901e-09 -7.9112351e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6746901e-09 -7.9112351e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9112351e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146245 estimated absolute RMS force accuracy = 1.586296e-05 estimated relative force accuracy = 1.1016216e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2386 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0.10915076 -12.33743 627797.71 612176.15 629894.52 0.27145551 6283.0492 -1.9824678 -12.33743 627797.71 612176.15 629894.52 0.27145551 6283.0492 -1.9824678 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29122 ave 29122 max 29122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29122 Ave neighs/atom = 1456.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 623289.46001429739408 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146245 estimated absolute RMS force accuracy = 1.586296e-05 estimated relative force accuracy = 1.1016216e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2386 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2386 0 -12.33743 627797.71 612176.15 629894.52 0.27145551 6283.0492 -1.9824678 -12.33743 627797.71 612176.15 629894.52 0.27145551 6283.0492 -1.9824678 2387 0 -12.33743 627797.71 612176.15 629894.52 0.27145551 6283.0492 -1.9824678 -12.33743 627797.71 612176.15 629894.52 0.27145551 6283.0492 -1.9824678 Loop time of 0.0205759 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.3374304996655 -12.3374304996655 -12.3374304996655 Force two-norm initial, final = 206.26112 206.26112 Force max component initial, final = 120.33515 120.33515 Final line search alpha, max atom move = 3.1700607e-12 3.8146973e-10 Iterations, force evaluations = 1 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017646 | 0.017646 | 0.017646 | 0.0 | 85.76 Bond | 5.752e-06 | 5.752e-06 | 5.752e-06 | 0.0 | 0.03 Kspace | 9.3796e-05 | 9.3796e-05 | 9.3796e-05 | 0.0 | 0.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.735e-06 | 3.735e-06 | 3.735e-06 | 0.0 | 0.02 Other | | 0.001607 | | | 7.81 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29122 ave 29122 max 29122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29122 Ave neighs/atom = 1456.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146245 estimated absolute RMS force accuracy = 1.586296e-05 estimated relative force accuracy = 1.1016216e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2387 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2387 0.10915076 -12.33743 627797.54 612176.15 629894.41 0.26992237 6282.9642 -1.9832424 -12.33743 627797.54 612176.15 629894.41 0.26992237 6282.9642 -1.9832424 2451 0.0022118382 -12.337777 633830.88 614176.61 635855.63 0.32193779 4780.4773 -1.2280443 -12.337777 633830.88 614176.61 635855.63 0.32193779 4780.4773 -1.2280443 Loop time of 0.062454 on 1 procs for 64 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.3374304996655 -12.3377773986939 -12.3377769020434 Force two-norm initial, final = 0.43317698 0.0099661964 Force max component initial, final = 0.10915076 0.0022118382 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 64 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057706 | 0.057706 | 0.057706 | 0.0 | 92.40 Bond | 1.5241e-05 | 1.5241e-05 | 1.5241e-05 | 0.0 | 0.02 Kspace | 0.00031611 | 0.00031611 | 0.00031611 | 0.0 | 0.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040693 | 0.0040693 | 0.0040693 | 0.0 | 6.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003469 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29122 ave 29122 max 29122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29122 Ave neighs/atom = 1456.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 65 =========================== Changing box ... triclinic box = (-3.3608605e-06 -3.3763114e-06 -3.3780565e-06) to (6.7055524 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3608605e-06 -3.3594298e-06 -3.3780565e-06) to (6.7055524 6.7055524 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3608605e-06 -3.3594298e-06 -3.3611662e-06) to (6.7055524 6.7055524 6.7055524) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3608605e-06 -3.3594298e-06 -3.3611662e-06) to (6.7055524 6.7055524 6.7055524) with tilt (2.619876e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3608605e-06 -3.3594298e-06 -3.3611662e-06) to (6.7055524 6.7055524 6.7055524) with tilt (2.619876e-14 1.6667312e-09 -7.9132035e-13) triclinic box = (-3.3608605e-06 -3.3594298e-06 -3.3611662e-06) to (6.7055524 6.7055524 6.7055524) with tilt (2.619876e-14 1.6667312e-09 -7.8736375e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151424 estimated absolute RMS force accuracy = 1.5884094e-05 estimated relative force accuracy = 1.1030893e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.1111165 -12.35501 662173.57 642974.63 664318.4 0.30276666 3100.3538 -1.1261313 -12.35501 662173.57 642974.63 664318.4 0.30276666 3100.3538 -1.1261313 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29670 ave 29670 max 29670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29670 Ave neighs/atom = 1483.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.361705e-06 -3.3594298e-06 -3.3611662e-06) to (6.7072373 6.7055524 6.7055524) with tilt (2.619876e-14 1.6667312e-09 -7.8736375e-13) triclinic box = (-3.361705e-06 -3.3602739e-06 -3.3611662e-06) to (6.7072373 6.7072372 6.7055524) with tilt (2.619876e-14 1.6667312e-09 -7.8736375e-13) triclinic box = (-3.361705e-06 -3.3602739e-06 -3.3620107e-06) to (6.7072373 6.7072372 6.7072373) with tilt (2.619876e-14 1.6667312e-09 -7.8736375e-13) triclinic box = (-3.361705e-06 -3.3602739e-06 -3.3620107e-06) to (6.7072373 6.7072372 6.7072373) with tilt (2.6205343e-14 1.6667312e-09 -7.8736375e-13) triclinic box = (-3.361705e-06 -3.3602739e-06 -3.3620107e-06) to (6.7072373 6.7072372 6.7072373) with tilt (2.6205343e-14 1.66715e-09 -7.8736375e-13) triclinic box = (-3.361705e-06 -3.3602739e-06 -3.3620107e-06) to (6.7072373 6.7072372 6.7072373) with tilt (2.6205343e-14 1.66715e-09 -7.8756158e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18151164 estimated absolute RMS force accuracy = 1.5883028e-05 estimated relative force accuracy = 1.1030152e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.1053321 -12.354175 660726.47 641504 662866.66 0.32370139 3187.1311 -1.1432043 -12.354175 660726.47 641504 662866.66 0.32370139 3187.1311 -1.1432043 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29626 ave 29626 max 29626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29626 Ave neighs/atom = 1481.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3625494e-06 -3.3602739e-06 -3.3620107e-06) to (6.7089221 6.7072372 6.7072373) with tilt (2.6205343e-14 1.66715e-09 -7.8756158e-13) triclinic box = (-3.3625494e-06 -3.361118e-06 -3.3620107e-06) to (6.7089221 6.7089221 6.7072373) with tilt (2.6205343e-14 1.66715e-09 -7.8756158e-13) triclinic box = (-3.3625494e-06 -3.361118e-06 -3.3628553e-06) to (6.7089221 6.7089221 6.7089221) with tilt (2.6205343e-14 1.66715e-09 -7.8756158e-13) triclinic box = (-3.3625494e-06 -3.361118e-06 -3.3628553e-06) to (6.7089221 6.7089221 6.7089221) with tilt (2.6211925e-14 1.66715e-09 -7.8756158e-13) triclinic box = (-3.3625494e-06 -3.361118e-06 -3.3628553e-06) to (6.7089221 6.7089221 6.7089221) with tilt (2.6211925e-14 1.6675688e-09 -7.8756158e-13) triclinic box = (-3.3625494e-06 -3.361118e-06 -3.3628553e-06) to (6.7089221 6.7089221 6.7089221) with tilt (2.6211925e-14 1.6675688e-09 -7.8775941e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18150905 estimated absolute RMS force accuracy = 1.5881963e-05 estimated relative force accuracy = 1.1029413e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.099553533 -12.353345 659283.1 640036.56 661416 0.29801672 3273.5723 -1.1355425 -12.353345 659283.1 640036.56 661416 0.29801672 3273.5723 -1.1355425 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29614 ave 29614 max 29614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29614 Ave neighs/atom = 1480.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3633939e-06 -3.361118e-06 -3.3628553e-06) to (6.7106069 6.7089221 6.7089221) with tilt (2.6211925e-14 1.6675688e-09 -7.8775941e-13) triclinic box = (-3.3633939e-06 -3.3619621e-06 -3.3628553e-06) to (6.7106069 6.7106069 6.7089221) with tilt (2.6211925e-14 1.6675688e-09 -7.8775941e-13) triclinic box = (-3.3633939e-06 -3.3619621e-06 -3.3636998e-06) to (6.7106069 6.7106069 6.7106069) with tilt (2.6211925e-14 1.6675688e-09 -7.8775941e-13) triclinic box = (-3.3633939e-06 -3.3619621e-06 -3.3636998e-06) to (6.7106069 6.7106069 6.7106069) with tilt (2.6218508e-14 1.6675688e-09 -7.8775941e-13) triclinic box = (-3.3633939e-06 -3.3619621e-06 -3.3636998e-06) to (6.7106069 6.7106069 6.7106069) with tilt (2.6218508e-14 1.6679876e-09 -7.8775941e-13) triclinic box = (-3.3633939e-06 -3.3619621e-06 -3.3636998e-06) to (6.7106069 6.7106069 6.7106069) with tilt (2.6218508e-14 1.6679876e-09 -7.8795724e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18150646 estimated absolute RMS force accuracy = 1.5880899e-05 estimated relative force accuracy = 1.1028674e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.093800197 -12.352487 657845.18 638575.77 659971.53 0.29750318 3359.0604 -1.1306158 -12.352487 657845.18 638575.77 659971.53 0.29750318 3359.0604 -1.1306158 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29586 ave 29586 max 29586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29586 Ave neighs/atom = 1479.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3642383e-06 -3.3619621e-06 -3.3636998e-06) to (6.7122917 6.7106069 6.7106069) with tilt (2.6218508e-14 1.6679876e-09 -7.8795724e-13) triclinic box = (-3.3642383e-06 -3.3628061e-06 -3.3636998e-06) to (6.7122917 6.7122917 6.7106069) with tilt (2.6218508e-14 1.6679876e-09 -7.8795724e-13) triclinic box = (-3.3642383e-06 -3.3628061e-06 -3.3645443e-06) to (6.7122917 6.7122917 6.7122917) with tilt (2.6218508e-14 1.6679876e-09 -7.8795724e-13) triclinic box = (-3.3642383e-06 -3.3628061e-06 -3.3645443e-06) to (6.7122917 6.7122917 6.7122917) with tilt (2.622509e-14 1.6679876e-09 -7.8795724e-13) triclinic box = (-3.3642383e-06 -3.3628061e-06 -3.3645443e-06) to (6.7122917 6.7122917 6.7122917) with tilt (2.622509e-14 1.6684063e-09 -7.8795724e-13) triclinic box = (-3.3642383e-06 -3.3628061e-06 -3.3645443e-06) to (6.7122917 6.7122917 6.7122917) with tilt (2.622509e-14 1.6684063e-09 -7.8815507e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18150386 estimated absolute RMS force accuracy = 1.5879836e-05 estimated relative force accuracy = 1.1027935e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.088059648 -12.351652 656406.69 637114.1 658528.12 0.31022865 3444.8394 -1.1550071 -12.351652 656406.69 637114.1 658528.12 0.31022865 3444.8394 -1.1550071 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29554 ave 29554 max 29554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29554 Ave neighs/atom = 1477.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3650827e-06 -3.3628061e-06 -3.3645443e-06) to (6.7139765 6.7122917 6.7122917) with tilt (2.622509e-14 1.6684063e-09 -7.8815507e-13) triclinic box = (-3.3650827e-06 -3.3636502e-06 -3.3645443e-06) to (6.7139765 6.7139765 6.7122917) with tilt (2.622509e-14 1.6684063e-09 -7.8815507e-13) triclinic box = (-3.3650827e-06 -3.3636502e-06 -3.3653888e-06) to (6.7139765 6.7139765 6.7139765) with tilt (2.622509e-14 1.6684063e-09 -7.8815507e-13) triclinic box = (-3.3650827e-06 -3.3636502e-06 -3.3653888e-06) to (6.7139765 6.7139765 6.7139765) with tilt (2.6231673e-14 1.6684063e-09 -7.8815507e-13) triclinic box = (-3.3650827e-06 -3.3636502e-06 -3.3653888e-06) to (6.7139765 6.7139765 6.7139765) with tilt (2.6231673e-14 1.6688251e-09 -7.8815507e-13) triclinic box = (-3.3650827e-06 -3.3636502e-06 -3.3653888e-06) to (6.7139765 6.7139765 6.7139765) with tilt (2.6231673e-14 1.6688251e-09 -7.883529e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18150127 estimated absolute RMS force accuracy = 1.5878773e-05 estimated relative force accuracy = 1.1027198e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.082404734 -12.350806 654973.46 635657.19 657088.23 0.32195692 3530.8946 -1.1418328 -12.350806 654973.46 635657.19 657088.23 0.32195692 3530.8946 -1.1418328 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29522 ave 29522 max 29522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29522 Ave neighs/atom = 1476.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3659272e-06 -3.3636502e-06 -3.3653888e-06) to (6.7156613 6.7139765 6.7139765) with tilt (2.6231673e-14 1.6688251e-09 -7.883529e-13) triclinic box = (-3.3659272e-06 -3.3644943e-06 -3.3653888e-06) to (6.7156613 6.7156613 6.7139765) with tilt (2.6231673e-14 1.6688251e-09 -7.883529e-13) triclinic box = (-3.3659272e-06 -3.3644943e-06 -3.3662333e-06) to (6.7156613 6.7156613 6.7156613) with tilt (2.6231673e-14 1.6688251e-09 -7.883529e-13) triclinic box = (-3.3659272e-06 -3.3644943e-06 -3.3662333e-06) to (6.7156613 6.7156613 6.7156613) with tilt (2.6238256e-14 1.6688251e-09 -7.883529e-13) triclinic box = (-3.3659272e-06 -3.3644943e-06 -3.3662333e-06) to (6.7156613 6.7156613 6.7156613) with tilt (2.6238256e-14 1.6692439e-09 -7.883529e-13) triclinic box = (-3.3659272e-06 -3.3644943e-06 -3.3662333e-06) to (6.7156613 6.7156613 6.7156613) with tilt (2.6238256e-14 1.6692439e-09 -7.8855073e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18149868 estimated absolute RMS force accuracy = 1.5877712e-05 estimated relative force accuracy = 1.1026461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.076824658 -12.349952 653543.03 634203.12 655650.93 0.29403631 3615.4323 -1.1443001 -12.349952 653543.03 634203.12 655650.93 0.29403631 3615.4323 -1.1443001 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29458 ave 29458 max 29458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29458 Ave neighs/atom = 1472.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3667716e-06 -3.3644943e-06 -3.3662333e-06) to (6.7173461 6.7156613 6.7156613) with tilt (2.6238256e-14 1.6692439e-09 -7.8855073e-13) triclinic box = (-3.3667716e-06 -3.3653384e-06 -3.3662333e-06) to (6.7173461 6.7173461 6.7156613) with tilt (2.6238256e-14 1.6692439e-09 -7.8855073e-13) triclinic box = (-3.3667716e-06 -3.3653384e-06 -3.3670778e-06) to (6.7173461 6.7173461 6.7173461) with tilt (2.6238256e-14 1.6692439e-09 -7.8855073e-13) triclinic box = (-3.3667716e-06 -3.3653384e-06 -3.3670778e-06) to (6.7173461 6.7173461 6.7173461) with tilt (2.6244838e-14 1.6692439e-09 -7.8855073e-13) triclinic box = (-3.3667716e-06 -3.3653384e-06 -3.3670778e-06) to (6.7173461 6.7173461 6.7173461) with tilt (2.6244838e-14 1.6696627e-09 -7.8855073e-13) triclinic box = (-3.3667716e-06 -3.3653384e-06 -3.3670778e-06) to (6.7173461 6.7173461 6.7173461) with tilt (2.6244838e-14 1.6696627e-09 -7.8874856e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18149609 estimated absolute RMS force accuracy = 1.5876652e-05 estimated relative force accuracy = 1.1025725e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.071263418 -12.349101 652115.55 632751.99 654217.56 0.31552878 3700.0385 -1.1524451 -12.349101 652115.55 632751.99 654217.56 0.31552878 3700.0385 -1.1524451 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29334 ave 29334 max 29334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29334 Ave neighs/atom = 1466.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.367616e-06 -3.3653384e-06 -3.3670778e-06) to (6.7190309 6.7173461 6.7173461) with tilt (2.6244838e-14 1.6696627e-09 -7.8874856e-13) triclinic box = (-3.367616e-06 -3.3661824e-06 -3.3670778e-06) to (6.7190309 6.7190309 6.7173461) with tilt (2.6244838e-14 1.6696627e-09 -7.8874856e-13) triclinic box = (-3.367616e-06 -3.3661824e-06 -3.3679223e-06) to (6.7190309 6.7190309 6.7190309) with tilt (2.6244838e-14 1.6696627e-09 -7.8874856e-13) triclinic box = (-3.367616e-06 -3.3661824e-06 -3.3679223e-06) to (6.7190309 6.7190309 6.7190309) with tilt (2.6251421e-14 1.6696627e-09 -7.8874856e-13) triclinic box = (-3.367616e-06 -3.3661824e-06 -3.3679223e-06) to (6.7190309 6.7190309 6.7190309) with tilt (2.6251421e-14 1.6700814e-09 -7.8874856e-13) triclinic box = (-3.367616e-06 -3.3661824e-06 -3.3679223e-06) to (6.7190309 6.7190309 6.7190309) with tilt (2.6251421e-14 1.6700814e-09 -7.8894639e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1814935 estimated absolute RMS force accuracy = 1.5875593e-05 estimated relative force accuracy = 1.1024989e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.065713544 -12.348247 650691.21 631304.59 652786.58 0.31784629 3784.9096 -1.1352455 -12.348247 650691.21 631304.59 652786.58 0.31784629 3784.9096 -1.1352455 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29306 ave 29306 max 29306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29306 Ave neighs/atom = 1465.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3684605e-06 -3.3661824e-06 -3.3679223e-06) to (6.7207157 6.7190309 6.7190309) with tilt (2.6251421e-14 1.6700814e-09 -7.8894639e-13) triclinic box = (-3.3684605e-06 -3.3670265e-06 -3.3679223e-06) to (6.7207157 6.7207157 6.7190309) with tilt (2.6251421e-14 1.6700814e-09 -7.8894639e-13) triclinic box = (-3.3684605e-06 -3.3670265e-06 -3.3687669e-06) to (6.7207157 6.7207157 6.7207157) with tilt (2.6251421e-14 1.6700814e-09 -7.8894639e-13) triclinic box = (-3.3684605e-06 -3.3670265e-06 -3.3687669e-06) to (6.7207157 6.7207157 6.7207157) with tilt (2.6258003e-14 1.6700814e-09 -7.8894639e-13) triclinic box = (-3.3684605e-06 -3.3670265e-06 -3.3687669e-06) to (6.7207157 6.7207157 6.7207157) with tilt (2.6258003e-14 1.6705002e-09 -7.8894639e-13) triclinic box = (-3.3684605e-06 -3.3670265e-06 -3.3687669e-06) to (6.7207157 6.7207157 6.7207157) with tilt (2.6258003e-14 1.6705002e-09 -7.8914422e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18149091 estimated absolute RMS force accuracy = 1.5874535e-05 estimated relative force accuracy = 1.1024254e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.060179198 -12.347383 649270.17 629860.45 651359.53 0.31773355 3869.3584 -1.19106 -12.347383 649270.17 629860.45 651359.53 0.31773355 3869.3584 -1.19106 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29278 ave 29278 max 29278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29278 Ave neighs/atom = 1463.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3693049e-06 -3.3670265e-06 -3.3687669e-06) to (6.7224006 6.7207157 6.7207157) with tilt (2.6258003e-14 1.6705002e-09 -7.8914422e-13) triclinic box = (-3.3693049e-06 -3.3678706e-06 -3.3687669e-06) to (6.7224006 6.7224006 6.7207157) with tilt (2.6258003e-14 1.6705002e-09 -7.8914422e-13) triclinic box = (-3.3693049e-06 -3.3678706e-06 -3.3696114e-06) to (6.7224006 6.7224006 6.7224006) with tilt (2.6258003e-14 1.6705002e-09 -7.8914422e-13) triclinic box = (-3.3693049e-06 -3.3678706e-06 -3.3696114e-06) to (6.7224006 6.7224006 6.7224006) with tilt (2.6264586e-14 1.6705002e-09 -7.8914422e-13) triclinic box = (-3.3693049e-06 -3.3678706e-06 -3.3696114e-06) to (6.7224006 6.7224006 6.7224006) with tilt (2.6264586e-14 1.670919e-09 -7.8914422e-13) triclinic box = (-3.3693049e-06 -3.3678706e-06 -3.3696114e-06) to (6.7224006 6.7224006 6.7224006) with tilt (2.6264586e-14 1.670919e-09 -7.8934205e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18148832 estimated absolute RMS force accuracy = 1.5873478e-05 estimated relative force accuracy = 1.102352e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.054657753 -12.34653 647851.11 628418.45 649934.59 0.28894017 3952.9103 -1.2065409 -12.34653 647851.11 628418.45 649934.59 0.28894017 3952.9103 -1.2065409 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29222 ave 29222 max 29222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29222 Ave neighs/atom = 1461.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3701494e-06 -3.3678706e-06 -3.3696114e-06) to (6.7240854 6.7224006 6.7224006) with tilt (2.6264586e-14 1.670919e-09 -7.8934205e-13) triclinic box = (-3.3701494e-06 -3.3687147e-06 -3.3696114e-06) to (6.7240854 6.7240854 6.7224006) with tilt (2.6264586e-14 1.670919e-09 -7.8934205e-13) triclinic box = (-3.3701494e-06 -3.3687147e-06 -3.3704559e-06) to (6.7240854 6.7240854 6.7240854) with tilt (2.6264586e-14 1.670919e-09 -7.8934205e-13) triclinic box = (-3.3701494e-06 -3.3687147e-06 -3.3704559e-06) to (6.7240854 6.7240854 6.7240854) with tilt (2.6271169e-14 1.670919e-09 -7.8934205e-13) triclinic box = (-3.3701494e-06 -3.3687147e-06 -3.3704559e-06) to (6.7240854 6.7240854 6.7240854) with tilt (2.6271169e-14 1.6713378e-09 -7.8934205e-13) triclinic box = (-3.3701494e-06 -3.3687147e-06 -3.3704559e-06) to (6.7240854 6.7240854 6.7240854) with tilt (2.6271169e-14 1.6713378e-09 -7.8953988e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18148573 estimated absolute RMS force accuracy = 1.5872421e-05 estimated relative force accuracy = 1.1022787e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.049156885 -12.34566 646435.95 626981.77 648513.1 0.30792435 4037.2558 -1.1852257 -12.34566 646435.95 626981.77 648513.1 0.30792435 4037.2558 -1.1852257 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29218 ave 29218 max 29218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29218 Ave neighs/atom = 1460.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3709938e-06 -3.3687147e-06 -3.3704559e-06) to (6.7257702 6.7240854 6.7240854) with tilt (2.6271169e-14 1.6713378e-09 -7.8953988e-13) triclinic box = (-3.3709938e-06 -3.3695588e-06 -3.3704559e-06) to (6.7257702 6.7257702 6.7240854) with tilt (2.6271169e-14 1.6713378e-09 -7.8953988e-13) triclinic box = (-3.3709938e-06 -3.3695588e-06 -3.3713004e-06) to (6.7257702 6.7257702 6.7257702) with tilt (2.6271169e-14 1.6713378e-09 -7.8953988e-13) triclinic box = (-3.3709938e-06 -3.3695588e-06 -3.3713004e-06) to (6.7257702 6.7257702 6.7257702) with tilt (2.6277751e-14 1.6713378e-09 -7.8953988e-13) triclinic box = (-3.3709938e-06 -3.3695588e-06 -3.3713004e-06) to (6.7257702 6.7257702 6.7257702) with tilt (2.6277751e-14 1.6717565e-09 -7.8953988e-13) triclinic box = (-3.3709938e-06 -3.3695588e-06 -3.3713004e-06) to (6.7257702 6.7257702 6.7257702) with tilt (2.6277751e-14 1.6717565e-09 -7.8973771e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18148314 estimated absolute RMS force accuracy = 1.5871366e-05 estimated relative force accuracy = 1.1022054e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.043665398 -12.344792 645024.42 625546.24 647095.28 0.34606248 4120.8527 -1.2232989 -12.344792 645024.42 625546.24 647095.28 0.34606248 4120.8527 -1.2232989 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29194 ave 29194 max 29194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29194 Ave neighs/atom = 1459.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3718382e-06 -3.3695588e-06 -3.3713004e-06) to (6.727455 6.7257702 6.7257702) with tilt (2.6277751e-14 1.6717565e-09 -7.8973771e-13) triclinic box = (-3.3718382e-06 -3.3704028e-06 -3.3713004e-06) to (6.727455 6.727455 6.7257702) with tilt (2.6277751e-14 1.6717565e-09 -7.8973771e-13) triclinic box = (-3.3718382e-06 -3.3704028e-06 -3.3721449e-06) to (6.727455 6.727455 6.727455) with tilt (2.6277751e-14 1.6717565e-09 -7.8973771e-13) triclinic box = (-3.3718382e-06 -3.3704028e-06 -3.3721449e-06) to (6.727455 6.727455 6.727455) with tilt (2.6284334e-14 1.6717565e-09 -7.8973771e-13) triclinic box = (-3.3718382e-06 -3.3704028e-06 -3.3721449e-06) to (6.727455 6.727455 6.727455) with tilt (2.6284334e-14 1.6721753e-09 -7.8973771e-13) triclinic box = (-3.3718382e-06 -3.3704028e-06 -3.3721449e-06) to (6.727455 6.727455 6.727455) with tilt (2.6284334e-14 1.6721753e-09 -7.8993554e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18148055 estimated absolute RMS force accuracy = 1.5870312e-05 estimated relative force accuracy = 1.1021322e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.038186914 -12.343931 643616.03 624113.69 645679.27 0.33012502 4204.3775 -1.2152334 -12.343931 643616.03 624113.69 645679.27 0.33012502 4204.3775 -1.2152334 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29178 ave 29178 max 29178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29178 Ave neighs/atom = 1458.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3726827e-06 -3.3704028e-06 -3.3721449e-06) to (6.7291398 6.727455 6.727455) with tilt (2.6284334e-14 1.6721753e-09 -7.8993554e-13) triclinic box = (-3.3726827e-06 -3.3712469e-06 -3.3721449e-06) to (6.7291398 6.7291398 6.727455) with tilt (2.6284334e-14 1.6721753e-09 -7.8993554e-13) triclinic box = (-3.3726827e-06 -3.3712469e-06 -3.3729894e-06) to (6.7291398 6.7291398 6.7291398) with tilt (2.6284334e-14 1.6721753e-09 -7.8993554e-13) triclinic box = (-3.3726827e-06 -3.3712469e-06 -3.3729894e-06) to (6.7291398 6.7291398 6.7291398) with tilt (2.6290916e-14 1.6721753e-09 -7.8993554e-13) triclinic box = (-3.3726827e-06 -3.3712469e-06 -3.3729894e-06) to (6.7291398 6.7291398 6.7291398) with tilt (2.6290916e-14 1.6725941e-09 -7.8993554e-13) triclinic box = (-3.3726827e-06 -3.3712469e-06 -3.3729894e-06) to (6.7291398 6.7291398 6.7291398) with tilt (2.6290916e-14 1.6725941e-09 -7.9013337e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18147796 estimated absolute RMS force accuracy = 1.5869259e-05 estimated relative force accuracy = 1.102059e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.032730245 -12.343054 642209.09 622685.93 644266.74 0.30422894 4287.2104 -1.1943459 -12.343054 642209.09 622685.93 644266.74 0.30422894 4287.2104 -1.1943459 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29162 ave 29162 max 29162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29162 Ave neighs/atom = 1458.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3735271e-06 -3.3712469e-06 -3.3729894e-06) to (6.7308246 6.7291398 6.7291398) with tilt (2.6290916e-14 1.6725941e-09 -7.9013337e-13) triclinic box = (-3.3735271e-06 -3.372091e-06 -3.3729894e-06) to (6.7308246 6.7308246 6.7291398) with tilt (2.6290916e-14 1.6725941e-09 -7.9013337e-13) triclinic box = (-3.3735271e-06 -3.372091e-06 -3.3738339e-06) to (6.7308246 6.7308246 6.7308246) with tilt (2.6290916e-14 1.6725941e-09 -7.9013337e-13) triclinic box = (-3.3735271e-06 -3.372091e-06 -3.3738339e-06) to (6.7308246 6.7308246 6.7308246) with tilt (2.6297499e-14 1.6725941e-09 -7.9013337e-13) triclinic box = (-3.3735271e-06 -3.372091e-06 -3.3738339e-06) to (6.7308246 6.7308246 6.7308246) with tilt (2.6297499e-14 1.6730129e-09 -7.9013337e-13) triclinic box = (-3.3735271e-06 -3.372091e-06 -3.3738339e-06) to (6.7308246 6.7308246 6.7308246) with tilt (2.6297499e-14 1.6730129e-09 -7.903312e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18147538 estimated absolute RMS force accuracy = 1.5868206e-05 estimated relative force accuracy = 1.1019859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.027285636 -12.342183 640806.22 621260.38 642857.79 0.29027365 4370.5487 -1.1884285 -12.342183 640806.22 621260.38 642857.79 0.29027365 4370.5487 -1.1884285 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29162 ave 29162 max 29162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29162 Ave neighs/atom = 1458.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3743715e-06 -3.372091e-06 -3.3738339e-06) to (6.7325094 6.7308246 6.7308246) with tilt (2.6297499e-14 1.6730129e-09 -7.903312e-13) triclinic box = (-3.3743715e-06 -3.3729351e-06 -3.3738339e-06) to (6.7325094 6.7325094 6.7308246) with tilt (2.6297499e-14 1.6730129e-09 -7.903312e-13) triclinic box = (-3.3743715e-06 -3.3729351e-06 -3.3746785e-06) to (6.7325094 6.7325094 6.7325094) with tilt (2.6297499e-14 1.6730129e-09 -7.903312e-13) triclinic box = (-3.3743715e-06 -3.3729351e-06 -3.3746785e-06) to (6.7325094 6.7325094 6.7325094) with tilt (2.6304082e-14 1.6730129e-09 -7.903312e-13) triclinic box = (-3.3743715e-06 -3.3729351e-06 -3.3746785e-06) to (6.7325094 6.7325094 6.7325094) with tilt (2.6304082e-14 1.6734317e-09 -7.903312e-13) triclinic box = (-3.3743715e-06 -3.3729351e-06 -3.3746785e-06) to (6.7325094 6.7325094 6.7325094) with tilt (2.6304082e-14 1.6734317e-09 -7.9052903e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18147279 estimated absolute RMS force accuracy = 1.5867155e-05 estimated relative force accuracy = 1.1019129e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.021845969 -12.341308 639406.32 619837.53 641451.54 0.31612458 4452.9713 -1.2061875 -12.341308 639406.32 619837.53 641451.54 0.31612458 4452.9713 -1.2061875 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29154 ave 29154 max 29154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29154 Ave neighs/atom = 1457.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.375216e-06 -3.3729351e-06 -3.3746785e-06) to (6.7341942 6.7325094 6.7325094) with tilt (2.6304082e-14 1.6734317e-09 -7.9052903e-13) triclinic box = (-3.375216e-06 -3.3737791e-06 -3.3746785e-06) to (6.7341942 6.7341942 6.7325094) with tilt (2.6304082e-14 1.6734317e-09 -7.9052903e-13) triclinic box = (-3.375216e-06 -3.3737791e-06 -3.375523e-06) to (6.7341942 6.7341942 6.7341942) with tilt (2.6304082e-14 1.6734317e-09 -7.9052903e-13) triclinic box = (-3.375216e-06 -3.3737791e-06 -3.375523e-06) to (6.7341942 6.7341942 6.7341942) with tilt (2.6310664e-14 1.6734317e-09 -7.9052903e-13) triclinic box = (-3.375216e-06 -3.3737791e-06 -3.375523e-06) to (6.7341942 6.7341942 6.7341942) with tilt (2.6310664e-14 1.6738504e-09 -7.9052903e-13) triclinic box = (-3.375216e-06 -3.3737791e-06 -3.375523e-06) to (6.7341942 6.7341942 6.7341942) with tilt (2.6310664e-14 1.6738504e-09 -7.9072686e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18147021 estimated absolute RMS force accuracy = 1.5866105e-05 estimated relative force accuracy = 1.10184e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.01643063 -12.340427 638006.3 618418.16 640047.58 0.27444588 4535.4844 -1.2028184 -12.340427 638006.3 618418.16 640047.58 0.27444588 4535.4844 -1.2028184 Loop time of 3.31e-07 on 1 procs for 0 steps with 20 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29142 ave 29142 max 29142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29142 Ave neighs/atom = 1457.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3760604e-06 -3.3737791e-06 -3.375523e-06) to (6.7358791 6.7341942 6.7341942) with tilt (2.6310664e-14 1.6738504e-09 -7.9072686e-13) triclinic box = (-3.3760604e-06 -3.3746232e-06 -3.375523e-06) to (6.7358791 6.7358791 6.7341942) with tilt (2.6310664e-14 1.6738504e-09 -7.9072686e-13) triclinic box = (-3.3760604e-06 -3.3746232e-06 -3.3763675e-06) to (6.7358791 6.7358791 6.7358791) with tilt (2.6310664e-14 1.6738504e-09 -7.9072686e-13) triclinic box = (-3.3760604e-06 -3.3746232e-06 -3.3763675e-06) to (6.7358791 6.7358791 6.7358791) with tilt (2.6317247e-14 1.6738504e-09 -7.9072686e-13) triclinic box = (-3.3760604e-06 -3.3746232e-06 -3.3763675e-06) to (6.7358791 6.7358791 6.7358791) with tilt (2.6317247e-14 1.6742692e-09 -7.9072686e-13) triclinic box = (-3.3760604e-06 -3.3746232e-06 -3.3763675e-06) to (6.7358791 6.7358791 6.7358791) with tilt (2.6317247e-14 1.6742692e-09 -7.9092469e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146762 estimated absolute RMS force accuracy = 1.5865055e-05 estimated relative force accuracy = 1.1017671e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.011038237 -12.339547 636611.29 617001.96 638647.11 0.2942211 4617.4133 -1.2042605 -12.339547 636611.29 617001.96 638647.11 0.2942211 4617.4133 -1.2042605 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29142 ave 29142 max 29142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29142 Ave neighs/atom = 1457.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3769049e-06 -3.3746232e-06 -3.3763675e-06) to (6.7375639 6.7358791 6.7358791) with tilt (2.6317247e-14 1.6742692e-09 -7.9092469e-13) triclinic box = (-3.3769049e-06 -3.3754673e-06 -3.3763675e-06) to (6.7375639 6.7375639 6.7358791) with tilt (2.6317247e-14 1.6742692e-09 -7.9092469e-13) triclinic box = (-3.3769049e-06 -3.3754673e-06 -3.377212e-06) to (6.7375639 6.7375639 6.7375639) with tilt (2.6317247e-14 1.6742692e-09 -7.9092469e-13) triclinic box = (-3.3769049e-06 -3.3754673e-06 -3.377212e-06) to (6.7375639 6.7375639 6.7375639) with tilt (2.6323829e-14 1.6742692e-09 -7.9092469e-13) triclinic box = (-3.3769049e-06 -3.3754673e-06 -3.377212e-06) to (6.7375639 6.7375639 6.7375639) with tilt (2.6323829e-14 1.674688e-09 -7.9092469e-13) triclinic box = (-3.3769049e-06 -3.3754673e-06 -3.377212e-06) to (6.7375639 6.7375639 6.7375639) with tilt (2.6323829e-14 1.674688e-09 -7.9112252e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146504 estimated absolute RMS force accuracy = 1.5864007e-05 estimated relative force accuracy = 1.1016943e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.0056371912 -12.338664 635220.11 615588.78 637249.44 0.31884773 4699.4275 -1.2140664 -12.338664 635220.11 615588.78 637249.44 0.31884773 4699.4275 -1.2140664 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29134 ave 29134 max 29134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29134 Ave neighs/atom = 1456.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3777493e-06 -3.3754673e-06 -3.377212e-06) to (6.7392487 6.7375639 6.7375639) with tilt (2.6323829e-14 1.674688e-09 -7.9112252e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.377212e-06) to (6.7392487 6.7392487 6.7375639) with tilt (2.6323829e-14 1.674688e-09 -7.9112252e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6323829e-14 1.674688e-09 -7.9112252e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.674688e-09 -7.9112252e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9112252e-13) triclinic box = (-3.3777493e-06 -3.3763114e-06 -3.3780565e-06) to (6.7392487 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146245 estimated absolute RMS force accuracy = 1.586296e-05 estimated relative force accuracy = 1.1016216e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.0022118382 -12.337777 633830.88 614176.61 635855.63 0.32193779 4780.4773 -1.2280443 -12.337777 633830.88 614176.61 635855.63 0.32193779 4780.4773 -1.2280443 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29110 ave 29110 max 29110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29110 Ave neighs/atom = 1455.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3785937e-06 -3.3763114e-06 -3.3780565e-06) to (6.7409335 6.7392487 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3785937e-06 -3.3771555e-06 -3.3780565e-06) to (6.7409335 6.7409335 6.7392487) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3785937e-06 -3.3771555e-06 -3.378901e-06) to (6.7409335 6.7409335 6.7409335) with tilt (2.6330412e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3785937e-06 -3.3771555e-06 -3.378901e-06) to (6.7409335 6.7409335 6.7409335) with tilt (2.6336995e-14 1.6751068e-09 -7.9132035e-13) triclinic box = (-3.3785937e-06 -3.3771555e-06 -3.378901e-06) to (6.7409335 6.7409335 6.7409335) with tilt (2.6336995e-14 1.6755255e-09 -7.9132035e-13) triclinic box = (-3.3785937e-06 -3.3771555e-06 -3.378901e-06) to (6.7409335 6.7409335 6.7409335) with tilt (2.6336995e-14 1.6755255e-09 -7.9151818e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18145987 estimated absolute RMS force accuracy = 1.5861913e-05 estimated relative force accuracy = 1.1015489e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.0072914639 -12.336896 632444.2 612769.71 634463.18 0.30601597 4861.3315 -1.2294287 -12.336896 632444.2 612769.71 634463.18 0.30601597 4861.3315 -1.2294287 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29102 ave 29102 max 29102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29102 Ave neighs/atom = 1455.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3794382e-06 -3.3771555e-06 -3.378901e-06) to (6.7426183 6.7409335 6.7409335) with tilt (2.6336995e-14 1.6755255e-09 -7.9151818e-13) triclinic box = (-3.3794382e-06 -3.3779995e-06 -3.378901e-06) to (6.7426183 6.7426183 6.7409335) with tilt (2.6336995e-14 1.6755255e-09 -7.9151818e-13) triclinic box = (-3.3794382e-06 -3.3779995e-06 -3.3797455e-06) to (6.7426183 6.7426183 6.7426183) with tilt (2.6336995e-14 1.6755255e-09 -7.9151818e-13) triclinic box = (-3.3794382e-06 -3.3779995e-06 -3.3797455e-06) to (6.7426183 6.7426183 6.7426183) with tilt (2.6343577e-14 1.6755255e-09 -7.9151818e-13) triclinic box = (-3.3794382e-06 -3.3779995e-06 -3.3797455e-06) to (6.7426183 6.7426183 6.7426183) with tilt (2.6343577e-14 1.6759443e-09 -7.9151818e-13) triclinic box = (-3.3794382e-06 -3.3779995e-06 -3.3797455e-06) to (6.7426183 6.7426183 6.7426183) with tilt (2.6343577e-14 1.6759443e-09 -7.9171601e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18145729 estimated absolute RMS force accuracy = 1.5860868e-05 estimated relative force accuracy = 1.1014763e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.012756154 -12.336 631062.43 611366.69 633074.88 0.31220845 4942.1405 -1.2341369 -12.336 631062.43 611366.69 633074.88 0.31220845 4942.1405 -1.2341369 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29066 ave 29066 max 29066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29066 Ave neighs/atom = 1453.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3802826e-06 -3.3779995e-06 -3.3797455e-06) to (6.7443031 6.7426183 6.7426183) with tilt (2.6343577e-14 1.6759443e-09 -7.9171601e-13) triclinic box = (-3.3802826e-06 -3.3788436e-06 -3.3797455e-06) to (6.7443031 6.7443031 6.7426183) with tilt (2.6343577e-14 1.6759443e-09 -7.9171601e-13) triclinic box = (-3.3802826e-06 -3.3788436e-06 -3.3805901e-06) to (6.7443031 6.7443031 6.7443031) with tilt (2.6343577e-14 1.6759443e-09 -7.9171601e-13) triclinic box = (-3.3802826e-06 -3.3788436e-06 -3.3805901e-06) to (6.7443031 6.7443031 6.7443031) with tilt (2.635016e-14 1.6759443e-09 -7.9171601e-13) triclinic box = (-3.3802826e-06 -3.3788436e-06 -3.3805901e-06) to (6.7443031 6.7443031 6.7443031) with tilt (2.635016e-14 1.6763631e-09 -7.9171601e-13) triclinic box = (-3.3802826e-06 -3.3788436e-06 -3.3805901e-06) to (6.7443031 6.7443031 6.7443031) with tilt (2.635016e-14 1.6763631e-09 -7.9191384e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18145471 estimated absolute RMS force accuracy = 1.5859824e-05 estimated relative force accuracy = 1.1014038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.018223191 -12.335101 629683.25 609966.55 631691.36 0.30511392 5023.0267 -1.229433 -12.335101 629683.25 609966.55 631691.36 0.30511392 5023.0267 -1.229433 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29038 ave 29038 max 29038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29038 Ave neighs/atom = 1451.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.381127e-06 -3.3788436e-06 -3.3805901e-06) to (6.7459879 6.7443031 6.7443031) with tilt (2.635016e-14 1.6763631e-09 -7.9191384e-13) triclinic box = (-3.381127e-06 -3.3796877e-06 -3.3805901e-06) to (6.7459879 6.7459879 6.7443031) with tilt (2.635016e-14 1.6763631e-09 -7.9191384e-13) triclinic box = (-3.381127e-06 -3.3796877e-06 -3.3814346e-06) to (6.7459879 6.7459879 6.7459879) with tilt (2.635016e-14 1.6763631e-09 -7.9191384e-13) triclinic box = (-3.381127e-06 -3.3796877e-06 -3.3814346e-06) to (6.7459879 6.7459879 6.7459879) with tilt (2.6356742e-14 1.6763631e-09 -7.9191384e-13) triclinic box = (-3.381127e-06 -3.3796877e-06 -3.3814346e-06) to (6.7459879 6.7459879 6.7459879) with tilt (2.6356742e-14 1.6767819e-09 -7.9191384e-13) triclinic box = (-3.381127e-06 -3.3796877e-06 -3.3814346e-06) to (6.7459879 6.7459879 6.7459879) with tilt (2.6356742e-14 1.6767819e-09 -7.9211167e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18145213 estimated absolute RMS force accuracy = 1.585878e-05 estimated relative force accuracy = 1.1013313e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.023667072 -12.334215 628305.27 608569.43 630307.4 0.31749045 5102.8851 -1.2866759 -12.334215 628305.27 608569.43 630307.4 0.31749045 5102.8851 -1.2866759 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29038 ave 29038 max 29038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29038 Ave neighs/atom = 1451.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3819715e-06 -3.3796877e-06 -3.3814346e-06) to (6.7476727 6.7459879 6.7459879) with tilt (2.6356742e-14 1.6767819e-09 -7.9211167e-13) triclinic box = (-3.3819715e-06 -3.3805318e-06 -3.3814346e-06) to (6.7476727 6.7476727 6.7459879) with tilt (2.6356742e-14 1.6767819e-09 -7.9211167e-13) triclinic box = (-3.3819715e-06 -3.3805318e-06 -3.3822791e-06) to (6.7476727 6.7476727 6.7476727) with tilt (2.6356742e-14 1.6767819e-09 -7.9211167e-13) triclinic box = (-3.3819715e-06 -3.3805318e-06 -3.3822791e-06) to (6.7476727 6.7476727 6.7476727) with tilt (2.6363325e-14 1.6767819e-09 -7.9211167e-13) triclinic box = (-3.3819715e-06 -3.3805318e-06 -3.3822791e-06) to (6.7476727 6.7476727 6.7476727) with tilt (2.6363325e-14 1.6772006e-09 -7.9211167e-13) triclinic box = (-3.3819715e-06 -3.3805318e-06 -3.3822791e-06) to (6.7476727 6.7476727 6.7476727) with tilt (2.6363325e-14 1.6772006e-09 -7.923095e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18144955 estimated absolute RMS force accuracy = 1.5857738e-05 estimated relative force accuracy = 1.1012589e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.029093575 -12.333304 626932.34 607176.29 628928.39 0.3091822 5183.2921 -1.2385482 -12.333304 626932.34 607176.29 628928.39 0.3091822 5183.2921 -1.2385482 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29026 ave 29026 max 29026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29026 Ave neighs/atom = 1451.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3828159e-06 -3.3805318e-06 -3.3822791e-06) to (6.7493576 6.7476727 6.7476727) with tilt (2.6363325e-14 1.6772006e-09 -7.923095e-13) triclinic box = (-3.3828159e-06 -3.3813758e-06 -3.3822791e-06) to (6.7493576 6.7493576 6.7476727) with tilt (2.6363325e-14 1.6772006e-09 -7.923095e-13) triclinic box = (-3.3828159e-06 -3.3813758e-06 -3.3831236e-06) to (6.7493576 6.7493576 6.7493576) with tilt (2.6363325e-14 1.6772006e-09 -7.923095e-13) triclinic box = (-3.3828159e-06 -3.3813758e-06 -3.3831236e-06) to (6.7493576 6.7493576 6.7493576) with tilt (2.6369908e-14 1.6772006e-09 -7.923095e-13) triclinic box = (-3.3828159e-06 -3.3813758e-06 -3.3831236e-06) to (6.7493576 6.7493576 6.7493576) with tilt (2.6369908e-14 1.6776194e-09 -7.923095e-13) triclinic box = (-3.3828159e-06 -3.3813758e-06 -3.3831236e-06) to (6.7493576 6.7493576 6.7493576) with tilt (2.6369908e-14 1.6776194e-09 -7.9250733e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18144697 estimated absolute RMS force accuracy = 1.5856696e-05 estimated relative force accuracy = 1.1011866e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.034511349 -12.332406 625560.39 605782.91 627550.42 0.32241705 5263.6917 -1.2704574 -12.332406 625560.39 605782.91 627550.42 0.32241705 5263.6917 -1.2704574 Loop time of 5.81e-07 on 1 procs for 0 steps with 20 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29002 ave 29002 max 29002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29002 Ave neighs/atom = 1450.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3836604e-06 -3.3813758e-06 -3.3831236e-06) to (6.7510424 6.7493576 6.7493576) with tilt (2.6369908e-14 1.6776194e-09 -7.9250733e-13) triclinic box = (-3.3836604e-06 -3.3822199e-06 -3.3831236e-06) to (6.7510424 6.7510424 6.7493576) with tilt (2.6369908e-14 1.6776194e-09 -7.9250733e-13) triclinic box = (-3.3836604e-06 -3.3822199e-06 -3.3839681e-06) to (6.7510424 6.7510424 6.7510424) with tilt (2.6369908e-14 1.6776194e-09 -7.9250733e-13) triclinic box = (-3.3836604e-06 -3.3822199e-06 -3.3839681e-06) to (6.7510424 6.7510424 6.7510424) with tilt (2.637649e-14 1.6776194e-09 -7.9250733e-13) triclinic box = (-3.3836604e-06 -3.3822199e-06 -3.3839681e-06) to (6.7510424 6.7510424 6.7510424) with tilt (2.637649e-14 1.6780382e-09 -7.9250733e-13) triclinic box = (-3.3836604e-06 -3.3822199e-06 -3.3839681e-06) to (6.7510424 6.7510424 6.7510424) with tilt (2.637649e-14 1.6780382e-09 -7.9270516e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18144439 estimated absolute RMS force accuracy = 1.5855656e-05 estimated relative force accuracy = 1.1011143e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.039924165 -12.331506 624191.08 604392.48 626176.26 0.29154472 5343.1134 -1.2769836 -12.331506 624191.08 604392.48 626176.26 0.29154472 5343.1134 -1.2769836 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28994 ave 28994 max 28994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28994 Ave neighs/atom = 1449.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3845048e-06 -3.3822199e-06 -3.3839681e-06) to (6.7527272 6.7510424 6.7510424) with tilt (2.637649e-14 1.6780382e-09 -7.9270516e-13) triclinic box = (-3.3845048e-06 -3.383064e-06 -3.3839681e-06) to (6.7527272 6.7527272 6.7510424) with tilt (2.637649e-14 1.6780382e-09 -7.9270516e-13) triclinic box = (-3.3845048e-06 -3.383064e-06 -3.3848126e-06) to (6.7527272 6.7527272 6.7527272) with tilt (2.637649e-14 1.6780382e-09 -7.9270516e-13) triclinic box = (-3.3845048e-06 -3.383064e-06 -3.3848126e-06) to (6.7527272 6.7527272 6.7527272) with tilt (2.6383073e-14 1.6780382e-09 -7.9270516e-13) triclinic box = (-3.3845048e-06 -3.383064e-06 -3.3848126e-06) to (6.7527272 6.7527272 6.7527272) with tilt (2.6383073e-14 1.678457e-09 -7.9270516e-13) triclinic box = (-3.3845048e-06 -3.383064e-06 -3.3848126e-06) to (6.7527272 6.7527272 6.7527272) with tilt (2.6383073e-14 1.678457e-09 -7.9290299e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18144181 estimated absolute RMS force accuracy = 1.5854616e-05 estimated relative force accuracy = 1.1010421e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.045304771 -12.330602 622825.79 603006.09 624803.89 0.32496219 5422.6083 -1.2599711 -12.330602 622825.79 603006.09 624803.89 0.32496219 5422.6083 -1.2599711 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28986 ave 28986 max 28986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28986 Ave neighs/atom = 1449.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3853492e-06 -3.383064e-06 -3.3848126e-06) to (6.754412 6.7527272 6.7527272) with tilt (2.6383073e-14 1.678457e-09 -7.9290299e-13) triclinic box = (-3.3853492e-06 -3.3839081e-06 -3.3848126e-06) to (6.754412 6.754412 6.7527272) with tilt (2.6383073e-14 1.678457e-09 -7.9290299e-13) triclinic box = (-3.3853492e-06 -3.3839081e-06 -3.3856571e-06) to (6.754412 6.754412 6.754412) with tilt (2.6383073e-14 1.678457e-09 -7.9290299e-13) triclinic box = (-3.3853492e-06 -3.3839081e-06 -3.3856571e-06) to (6.754412 6.754412 6.754412) with tilt (2.6389655e-14 1.678457e-09 -7.9290299e-13) triclinic box = (-3.3853492e-06 -3.3839081e-06 -3.3856571e-06) to (6.754412 6.754412 6.754412) with tilt (2.6389655e-14 1.6788758e-09 -7.9290299e-13) triclinic box = (-3.3853492e-06 -3.3839081e-06 -3.3856571e-06) to (6.754412 6.754412 6.754412) with tilt (2.6389655e-14 1.6788758e-09 -7.9310082e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18143923 estimated absolute RMS force accuracy = 1.5853577e-05 estimated relative force accuracy = 1.10097e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.050680191 -12.329689 621463.82 601623.46 623434.43 0.32846178 5501.6621 -1.2654166 -12.329689 621463.82 601623.46 623434.43 0.32846178 5501.6621 -1.2654166 Loop time of 3.91e-07 on 1 procs for 0 steps with 20 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28958 ave 28958 max 28958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28958 Ave neighs/atom = 1447.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3861937e-06 -3.3839081e-06 -3.3856571e-06) to (6.7560968 6.754412 6.754412) with tilt (2.6389655e-14 1.6788758e-09 -7.9310082e-13) triclinic box = (-3.3861937e-06 -3.3847522e-06 -3.3856571e-06) to (6.7560968 6.7560968 6.754412) with tilt (2.6389655e-14 1.6788758e-09 -7.9310082e-13) triclinic box = (-3.3861937e-06 -3.3847522e-06 -3.3865017e-06) to (6.7560968 6.7560968 6.7560968) with tilt (2.6389655e-14 1.6788758e-09 -7.9310082e-13) triclinic box = (-3.3861937e-06 -3.3847522e-06 -3.3865017e-06) to (6.7560968 6.7560968 6.7560968) with tilt (2.6396238e-14 1.6788758e-09 -7.9310082e-13) triclinic box = (-3.3861937e-06 -3.3847522e-06 -3.3865017e-06) to (6.7560968 6.7560968 6.7560968) with tilt (2.6396238e-14 1.6792945e-09 -7.9310082e-13) triclinic box = (-3.3861937e-06 -3.3847522e-06 -3.3865017e-06) to (6.7560968 6.7560968 6.7560968) with tilt (2.6396238e-14 1.6792945e-09 -7.9329865e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18143665 estimated absolute RMS force accuracy = 1.585254e-05 estimated relative force accuracy = 1.100898e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.056045359 -12.328783 620104.52 600243.28 622069.27 0.30159935 5580.4385 -1.2915849 -12.328783 620104.52 600243.28 622069.27 0.30159935 5580.4385 -1.2915849 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28946 ave 28946 max 28946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28946 Ave neighs/atom = 1447.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3870381e-06 -3.3847522e-06 -3.3865017e-06) to (6.7577816 6.7560968 6.7560968) with tilt (2.6396238e-14 1.6792945e-09 -7.9329865e-13) triclinic box = (-3.3870381e-06 -3.3855962e-06 -3.3865017e-06) to (6.7577816 6.7577816 6.7560968) with tilt (2.6396238e-14 1.6792945e-09 -7.9329865e-13) triclinic box = (-3.3870381e-06 -3.3855962e-06 -3.3873462e-06) to (6.7577816 6.7577816 6.7577816) with tilt (2.6396238e-14 1.6792945e-09 -7.9329865e-13) triclinic box = (-3.3870381e-06 -3.3855962e-06 -3.3873462e-06) to (6.7577816 6.7577816 6.7577816) with tilt (2.6402821e-14 1.6792945e-09 -7.9329865e-13) triclinic box = (-3.3870381e-06 -3.3855962e-06 -3.3873462e-06) to (6.7577816 6.7577816 6.7577816) with tilt (2.6402821e-14 1.6797133e-09 -7.9329865e-13) triclinic box = (-3.3870381e-06 -3.3855962e-06 -3.3873462e-06) to (6.7577816 6.7577816 6.7577816) with tilt (2.6402821e-14 1.6797133e-09 -7.9349648e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18143408 estimated absolute RMS force accuracy = 1.5851503e-05 estimated relative force accuracy = 1.100826e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.061382591 -12.327868 618748.8 598867.17 620707.79 0.33824262 5659.954 -1.2714899 -12.327868 618748.8 598867.17 620707.79 0.33824262 5659.954 -1.2714899 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28946 ave 28946 max 28946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28946 Ave neighs/atom = 1447.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3878825e-06 -3.3855962e-06 -3.3873462e-06) to (6.7594664 6.7577816 6.7577816) with tilt (2.6402821e-14 1.6797133e-09 -7.9349648e-13) triclinic box = (-3.3878825e-06 -3.3864403e-06 -3.3873462e-06) to (6.7594664 6.7594664 6.7577816) with tilt (2.6402821e-14 1.6797133e-09 -7.9349648e-13) triclinic box = (-3.3878825e-06 -3.3864403e-06 -3.3881907e-06) to (6.7594664 6.7594664 6.7594664) with tilt (2.6402821e-14 1.6797133e-09 -7.9349648e-13) triclinic box = (-3.3878825e-06 -3.3864403e-06 -3.3881907e-06) to (6.7594664 6.7594664 6.7594664) with tilt (2.6409403e-14 1.6797133e-09 -7.9349648e-13) triclinic box = (-3.3878825e-06 -3.3864403e-06 -3.3881907e-06) to (6.7594664 6.7594664 6.7594664) with tilt (2.6409403e-14 1.6801321e-09 -7.9349648e-13) triclinic box = (-3.3878825e-06 -3.3864403e-06 -3.3881907e-06) to (6.7594664 6.7594664 6.7594664) with tilt (2.6409403e-14 1.6801321e-09 -7.9369431e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1814315 estimated absolute RMS force accuracy = 1.5850467e-05 estimated relative force accuracy = 1.100754e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.066713772 -12.326952 617394.97 597493.57 619347.65 0.33318768 5737.8551 -1.2989643 -12.326952 617394.97 597493.57 619347.65 0.33318768 5737.8551 -1.2989643 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28926 ave 28926 max 28926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28926 Ave neighs/atom = 1446.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.388727e-06 -3.3864403e-06 -3.3881907e-06) to (6.7611512 6.7594664 6.7594664) with tilt (2.6409403e-14 1.6801321e-09 -7.9369431e-13) triclinic box = (-3.388727e-06 -3.3872844e-06 -3.3881907e-06) to (6.7611512 6.7611512 6.7594664) with tilt (2.6409403e-14 1.6801321e-09 -7.9369431e-13) triclinic box = (-3.388727e-06 -3.3872844e-06 -3.3890352e-06) to (6.7611512 6.7611512 6.7611512) with tilt (2.6409403e-14 1.6801321e-09 -7.9369431e-13) triclinic box = (-3.388727e-06 -3.3872844e-06 -3.3890352e-06) to (6.7611512 6.7611512 6.7611512) with tilt (2.6415986e-14 1.6801321e-09 -7.9369431e-13) triclinic box = (-3.388727e-06 -3.3872844e-06 -3.3890352e-06) to (6.7611512 6.7611512 6.7611512) with tilt (2.6415986e-14 1.6805509e-09 -7.9369431e-13) triclinic box = (-3.388727e-06 -3.3872844e-06 -3.3890352e-06) to (6.7611512 6.7611512 6.7611512) with tilt (2.6415986e-14 1.6805509e-09 -7.9389214e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18142892 estimated absolute RMS force accuracy = 1.5849433e-05 estimated relative force accuracy = 1.1006822e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.072033657 -12.326029 616044.5 596123.16 617990.95 0.32489311 5816.1633 -1.284159 -12.326029 616044.5 596123.16 617990.95 0.32489311 5816.1633 -1.284159 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28910 ave 28910 max 28910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28910 Ave neighs/atom = 1445.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3895714e-06 -3.3872844e-06 -3.3890352e-06) to (6.7628361 6.7611512 6.7611512) with tilt (2.6415986e-14 1.6805509e-09 -7.9389214e-13) triclinic box = (-3.3895714e-06 -3.3881285e-06 -3.3890352e-06) to (6.7628361 6.7628361 6.7611512) with tilt (2.6415986e-14 1.6805509e-09 -7.9389214e-13) triclinic box = (-3.3895714e-06 -3.3881285e-06 -3.3898797e-06) to (6.7628361 6.7628361 6.7628361) with tilt (2.6415986e-14 1.6805509e-09 -7.9389214e-13) triclinic box = (-3.3895714e-06 -3.3881285e-06 -3.3898797e-06) to (6.7628361 6.7628361 6.7628361) with tilt (2.6422568e-14 1.6805509e-09 -7.9389214e-13) triclinic box = (-3.3895714e-06 -3.3881285e-06 -3.3898797e-06) to (6.7628361 6.7628361 6.7628361) with tilt (2.6422568e-14 1.6809696e-09 -7.9389214e-13) triclinic box = (-3.3895714e-06 -3.3881285e-06 -3.3898797e-06) to (6.7628361 6.7628361 6.7628361) with tilt (2.6422568e-14 1.6809696e-09 -7.9408997e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18142635 estimated absolute RMS force accuracy = 1.5848399e-05 estimated relative force accuracy = 1.1006104e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.077330841 -12.325114 614697.74 594753.44 616638.42 0.31944392 5893.5571 -1.3050977 -12.325114 614697.74 594753.44 616638.42 0.31944392 5893.5571 -1.3050977 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28878 ave 28878 max 28878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28878 Ave neighs/atom = 1443.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3904159e-06 -3.3881285e-06 -3.3898797e-06) to (6.7645209 6.7628361 6.7628361) with tilt (2.6422568e-14 1.6809696e-09 -7.9408997e-13) triclinic box = (-3.3904159e-06 -3.3889725e-06 -3.3898797e-06) to (6.7645209 6.7645209 6.7628361) with tilt (2.6422568e-14 1.6809696e-09 -7.9408997e-13) triclinic box = (-3.3904159e-06 -3.3889725e-06 -3.3907242e-06) to (6.7645209 6.7645209 6.7645209) with tilt (2.6422568e-14 1.6809696e-09 -7.9408997e-13) triclinic box = (-3.3904159e-06 -3.3889725e-06 -3.3907242e-06) to (6.7645209 6.7645209 6.7645209) with tilt (2.6429151e-14 1.6809696e-09 -7.9408997e-13) triclinic box = (-3.3904159e-06 -3.3889725e-06 -3.3907242e-06) to (6.7645209 6.7645209 6.7645209) with tilt (2.6429151e-14 1.6813884e-09 -7.9408997e-13) triclinic box = (-3.3904159e-06 -3.3889725e-06 -3.3907242e-06) to (6.7645209 6.7645209 6.7645209) with tilt (2.6429151e-14 1.6813884e-09 -7.942878e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18142377 estimated absolute RMS force accuracy = 1.5847366e-05 estimated relative force accuracy = 1.1005387e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.082616693 -12.324188 613352.96 593389.03 615286.81 0.31779871 5971.2582 -1.3082543 -12.324188 613352.96 593389.03 615286.81 0.31779871 5971.2582 -1.3082543 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28870 ave 28870 max 28870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28870 Ave neighs/atom = 1443.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3912603e-06 -3.3889725e-06 -3.3907242e-06) to (6.7662057 6.7645209 6.7645209) with tilt (2.6429151e-14 1.6813884e-09 -7.942878e-13) triclinic box = (-3.3912603e-06 -3.3898166e-06 -3.3907242e-06) to (6.7662057 6.7662057 6.7645209) with tilt (2.6429151e-14 1.6813884e-09 -7.942878e-13) triclinic box = (-3.3912603e-06 -3.3898166e-06 -3.3915687e-06) to (6.7662057 6.7662057 6.7662057) with tilt (2.6429151e-14 1.6813884e-09 -7.942878e-13) triclinic box = (-3.3912603e-06 -3.3898166e-06 -3.3915687e-06) to (6.7662057 6.7662057 6.7662057) with tilt (2.6435734e-14 1.6813884e-09 -7.942878e-13) triclinic box = (-3.3912603e-06 -3.3898166e-06 -3.3915687e-06) to (6.7662057 6.7662057 6.7662057) with tilt (2.6435734e-14 1.6818072e-09 -7.942878e-13) triclinic box = (-3.3912603e-06 -3.3898166e-06 -3.3915687e-06) to (6.7662057 6.7662057 6.7662057) with tilt (2.6435734e-14 1.6818072e-09 -7.9448563e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1814212 estimated absolute RMS force accuracy = 1.5846334e-05 estimated relative force accuracy = 1.100467e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.087897194 -12.323259 612011.56 592027.54 613938.75 0.3136858 6048.6216 -1.2882142 -12.323259 612011.56 592027.54 613938.75 0.3136858 6048.6216 -1.2882142 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28862 ave 28862 max 28862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28862 Ave neighs/atom = 1443.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3921047e-06 -3.3898166e-06 -3.3915687e-06) to (6.7678905 6.7662057 6.7662057) with tilt (2.6435734e-14 1.6818072e-09 -7.9448563e-13) triclinic box = (-3.3921047e-06 -3.3906607e-06 -3.3915687e-06) to (6.7678905 6.7678905 6.7662057) with tilt (2.6435734e-14 1.6818072e-09 -7.9448563e-13) triclinic box = (-3.3921047e-06 -3.3906607e-06 -3.3924133e-06) to (6.7678905 6.7678905 6.7678905) with tilt (2.6435734e-14 1.6818072e-09 -7.9448563e-13) triclinic box = (-3.3921047e-06 -3.3906607e-06 -3.3924133e-06) to (6.7678905 6.7678905 6.7678905) with tilt (2.6442316e-14 1.6818072e-09 -7.9448563e-13) triclinic box = (-3.3921047e-06 -3.3906607e-06 -3.3924133e-06) to (6.7678905 6.7678905 6.7678905) with tilt (2.6442316e-14 1.682226e-09 -7.9448563e-13) triclinic box = (-3.3921047e-06 -3.3906607e-06 -3.3924133e-06) to (6.7678905 6.7678905 6.7678905) with tilt (2.6442316e-14 1.682226e-09 -7.9468346e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141863 estimated absolute RMS force accuracy = 1.5845303e-05 estimated relative force accuracy = 1.1003954e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.093148838 -12.322336 610671.54 590667.17 612593.15 0.28374159 6125.6421 -1.326666 -12.322336 610671.54 590667.17 612593.15 0.28374159 6125.6421 -1.326666 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28846 ave 28846 max 28846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28846 Ave neighs/atom = 1442.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3929492e-06 -3.3906607e-06 -3.3924133e-06) to (6.7695753 6.7678905 6.7678905) with tilt (2.6442316e-14 1.682226e-09 -7.9468346e-13) triclinic box = (-3.3929492e-06 -3.3915048e-06 -3.3924133e-06) to (6.7695753 6.7695753 6.7678905) with tilt (2.6442316e-14 1.682226e-09 -7.9468346e-13) triclinic box = (-3.3929492e-06 -3.3915048e-06 -3.3932578e-06) to (6.7695753 6.7695753 6.7695753) with tilt (2.6442316e-14 1.682226e-09 -7.9468346e-13) triclinic box = (-3.3929492e-06 -3.3915048e-06 -3.3932578e-06) to (6.7695753 6.7695753 6.7695753) with tilt (2.6448899e-14 1.682226e-09 -7.9468346e-13) triclinic box = (-3.3929492e-06 -3.3915048e-06 -3.3932578e-06) to (6.7695753 6.7695753 6.7695753) with tilt (2.6448899e-14 1.6826447e-09 -7.9468346e-13) triclinic box = (-3.3929492e-06 -3.3915048e-06 -3.3932578e-06) to (6.7695753 6.7695753 6.7695753) with tilt (2.6448899e-14 1.6826447e-09 -7.9488129e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141606 estimated absolute RMS force accuracy = 1.5844274e-05 estimated relative force accuracy = 1.1003239e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.098393392 -12.321401 609335.18 589311.91 611251.32 0.30226624 6202.7967 -1.2874701 -12.321401 609335.18 589311.91 611251.32 0.30226624 6202.7967 -1.2874701 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28846 ave 28846 max 28846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28846 Ave neighs/atom = 1442.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.3937936e-06 -3.3915048e-06 -3.3932578e-06) to (6.7712601 6.7695753 6.7695753) with tilt (2.6448899e-14 1.6826447e-09 -7.9488129e-13) triclinic box = (-3.3937936e-06 -3.3923489e-06 -3.3932578e-06) to (6.7712601 6.7712601 6.7695753) with tilt (2.6448899e-14 1.6826447e-09 -7.9488129e-13) triclinic box = (-3.3937936e-06 -3.3923489e-06 -3.3941023e-06) to (6.7712601 6.7712601 6.7712601) with tilt (2.6448899e-14 1.6826447e-09 -7.9488129e-13) triclinic box = (-3.3937936e-06 -3.3923489e-06 -3.3941023e-06) to (6.7712601 6.7712601 6.7712601) with tilt (2.6455482e-14 1.6826447e-09 -7.9488129e-13) triclinic box = (-3.3937936e-06 -3.3923489e-06 -3.3941023e-06) to (6.7712601 6.7712601 6.7712601) with tilt (2.6455482e-14 1.6830635e-09 -7.9488129e-13) triclinic box = (-3.3937936e-06 -3.3923489e-06 -3.3941023e-06) to (6.7712601 6.7712601 6.7712601) with tilt (2.6455482e-14 1.6830635e-09 -7.9507912e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141348 estimated absolute RMS force accuracy = 1.5843245e-05 estimated relative force accuracy = 1.1002524e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.10362823 -12.320471 608001.46 587959.59 609911.77 0.30127123 6279.0857 -1.3353215 -12.320471 608001.46 587959.59 609911.77 0.30127123 6279.0857 -1.3353215 Loop time of 9.92e-07 on 1 procs for 0 steps with 20 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28838 ave 28838 max 28838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28838 Ave neighs/atom = 1441.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.394638e-06 -3.3923489e-06 -3.3941023e-06) to (6.7729449 6.7712601 6.7712601) with tilt (2.6455482e-14 1.6830635e-09 -7.9507912e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3941023e-06) to (6.7729449 6.7729449 6.7712601) with tilt (2.6455482e-14 1.6830635e-09 -7.9507912e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6455482e-14 1.6830635e-09 -7.9507912e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6830635e-09 -7.9507912e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6834823e-09 -7.9507912e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6834823e-09 -7.9527695e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141091 estimated absolute RMS force accuracy = 1.5842217e-05 estimated relative force accuracy = 1.100181e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2451 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0.10883621 -12.319538 606669.87 586606.99 608575.09 0.29966941 6355.5054 -1.336687 -12.319538 606669.87 586606.99 608575.09 0.29966941 6355.5054 -1.336687 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28830 ave 28830 max 28830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28830 Ave neighs/atom = 1441.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 600617.3178978015203 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6834823e-09 -7.9527695e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6834823e-09 -7.9527695e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6834823e-09 -7.9527695e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6834823e-09 -7.9527695e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6834823e-09 -7.9527695e-13) triclinic box = (-3.394638e-06 -3.3931929e-06 -3.3949468e-06) to (6.7729449 6.7729449 6.7729449) with tilt (2.6462064e-14 1.6834823e-09 -7.9527695e-13) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141091 estimated absolute RMS force accuracy = 1.5842217e-05 estimated relative force accuracy = 1.100181e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2451 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2451 0 -12.319538 606669.87 586606.99 608575.09 0.29966941 6355.5054 -1.336687 -12.319538 606669.87 586606.99 608575.09 0.29966941 6355.5054 -1.336687 2455 0 -12.319538 606669.67 586606.75 608574.8 0.31514389 6355.495 -1.3057407 -12.319538 606669.67 586606.75 608574.8 0.31514389 6355.495 -1.3057407 Loop time of 0.0657773 on 1 procs for 4 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.3195377595716 -12.3195383460553 -12.3195383460553 Force two-norm initial, final = 201.76641 201.76634 Force max component initial, final = 118.01495 118.0149 Final line search alpha, max atom move = 3.2323862e-12 3.8146973e-10 Iterations, force evaluations = 4 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056295 | 0.056295 | 0.056295 | 0.0 | 85.58 Bond | 1.8723e-05 | 1.8723e-05 | 1.8723e-05 | 0.0 | 0.03 Kspace | 0.00031129 | 0.00031129 | 0.00031129 | 0.0 | 0.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038314 | 0.0038314 | 0.0038314 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1874e-05 | 1.1874e-05 | 1.1874e-05 | 0.0 | 0.02 Other | | 0.005309 | | | 8.07 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28830 ave 28830 max 28830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28830 Ave neighs/atom = 1441.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141091 estimated absolute RMS force accuracy = 1.5842216e-05 estimated relative force accuracy = 1.100181e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2455 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2455 0.10883659 -12.319538 606669.5 586606.75 608574.69 0.3141269 6355.4114 -1.3062752 -12.319538 606669.5 586606.75 608574.69 0.3141269 6355.4114 -1.3062752 2520 0.0023134005 -12.319874 612596.2 588530.61 614429.82 0.29230422 4915.4652 -0.83868245 -12.319874 612596.2 588530.61 614429.82 0.29230422 4915.4652 -0.83868245 Loop time of 0.0620127 on 1 procs for 65 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.319538346056 -12.3198740102011 -12.3198741912159 Force two-norm initial, final = 0.4316982 0.0099167825 Force max component initial, final = 0.10883659 0.0023134005 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 65 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057314 | 0.057314 | 0.057314 | 0.0 | 92.42 Bond | 1.7254e-05 | 1.7254e-05 | 1.7254e-05 | 0.0 | 0.03 Kspace | 0.00032393 | 0.00032393 | 0.00032393 | 0.0 | 0.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040161 | 0.0040161 | 0.0040161 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003415 | | | 0.55 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28830 ave 28830 max 28830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28830 Ave neighs/atom = 1441.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 66 =========================== Changing box ... triclinic box = (-3.4852986e-06 -3.4977902e-06 -3.5034611e-06) to (6.7390803 6.772945 6.772945) with tilt (1.3584116e-13 3.9499409e-09 -1.2690609e-12) triclinic box = (-3.4852986e-06 -3.4803012e-06 -3.5034611e-06) to (6.7390803 6.7390803 6.772945) with tilt (1.3584116e-13 3.9499409e-09 -1.2690609e-12) triclinic box = (-3.4852986e-06 -3.4803012e-06 -3.4859438e-06) to (6.7390803 6.7390803 6.7390803) with tilt (1.3584116e-13 3.9499409e-09 -1.2690609e-12) triclinic box = (-3.4852986e-06 -3.4803012e-06 -3.4859438e-06) to (6.7390803 6.7390803 6.7390803) with tilt (1.3516196e-13 3.9499409e-09 -1.2690609e-12) triclinic box = (-3.4852986e-06 -3.4803012e-06 -3.4859438e-06) to (6.7390803 6.7390803 6.7390803) with tilt (1.3516196e-13 3.9301912e-09 -1.2690609e-12) triclinic box = (-3.4852986e-06 -3.4803012e-06 -3.4859438e-06) to (6.7390803 6.7390803 6.7390803) with tilt (1.3516196e-13 3.9301912e-09 -1.2627156e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146271 estimated absolute RMS force accuracy = 1.5863064e-05 estimated relative force accuracy = 1.1016288e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.11094694 -12.337528 640124.72 616340.35 642069.84 0.25432187 3312.0124 -0.77202009 -12.337528 640124.72 616340.35 642069.84 0.25432187 3312.0124 -0.77202009 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29094 ave 29094 max 29094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29094 Ave neighs/atom = 1454.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4861743e-06 -3.4803012e-06 -3.4859438e-06) to (6.7407735 6.7390803 6.7390803) with tilt (1.3516196e-13 3.9301912e-09 -1.2627156e-12) triclinic box = (-3.4861743e-06 -3.4811757e-06 -3.4859438e-06) to (6.7407735 6.7407735 6.7390803) with tilt (1.3516196e-13 3.9301912e-09 -1.2627156e-12) triclinic box = (-3.4861743e-06 -3.4811757e-06 -3.4868197e-06) to (6.7407735 6.7407735 6.7407735) with tilt (1.3516196e-13 3.9301912e-09 -1.2627156e-12) triclinic box = (-3.4861743e-06 -3.4811757e-06 -3.4868197e-06) to (6.7407735 6.7407735 6.7407735) with tilt (1.3519592e-13 3.9301912e-09 -1.2627156e-12) triclinic box = (-3.4861743e-06 -3.4811757e-06 -3.4868197e-06) to (6.7407735 6.7407735 6.7407735) with tilt (1.3519592e-13 3.9311787e-09 -1.2627156e-12) triclinic box = (-3.4861743e-06 -3.4811757e-06 -3.4868197e-06) to (6.7407735 6.7407735 6.7407735) with tilt (1.3519592e-13 3.9311787e-09 -1.2630329e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18146012 estimated absolute RMS force accuracy = 1.5862013e-05 estimated relative force accuracy = 1.1015558e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.10518457 -12.336685 638719.12 614919.82 640658.28 0.27718916 3394.434 -0.79111367 -12.336685 638719.12 614919.82 640658.28 0.27718916 3394.434 -0.79111367 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29094 ave 29094 max 29094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29094 Ave neighs/atom = 1454.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.48705e-06 -3.4811757e-06 -3.4868197e-06) to (6.7424668 6.7407735 6.7407735) with tilt (1.3519592e-13 3.9311787e-09 -1.2630329e-12) triclinic box = (-3.48705e-06 -3.4820501e-06 -3.4868197e-06) to (6.7424668 6.7424668 6.7407735) with tilt (1.3519592e-13 3.9311787e-09 -1.2630329e-12) triclinic box = (-3.48705e-06 -3.4820501e-06 -3.4876956e-06) to (6.7424668 6.7424668 6.7424668) with tilt (1.3519592e-13 3.9311787e-09 -1.2630329e-12) triclinic box = (-3.48705e-06 -3.4820501e-06 -3.4876956e-06) to (6.7424668 6.7424668 6.7424668) with tilt (1.3522988e-13 3.9311787e-09 -1.2630329e-12) triclinic box = (-3.48705e-06 -3.4820501e-06 -3.4876956e-06) to (6.7424668 6.7424668 6.7424668) with tilt (1.3522988e-13 3.9321662e-09 -1.2630329e-12) triclinic box = (-3.48705e-06 -3.4820501e-06 -3.4876956e-06) to (6.7424668 6.7424668 6.7424668) with tilt (1.3522988e-13 3.9321662e-09 -1.2633501e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18145752 estimated absolute RMS force accuracy = 1.5860962e-05 estimated relative force accuracy = 1.1014828e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.099416652 -12.335813 637315.71 613504.19 639252.05 0.28119215 3477.0895 -0.77497878 -12.335813 637315.71 613504.19 639252.05 0.28119215 3477.0895 -0.77497878 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29078 ave 29078 max 29078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29078 Ave neighs/atom = 1453.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4879257e-06 -3.4820501e-06 -3.4876956e-06) to (6.74416 6.7424668 6.7424668) with tilt (1.3522988e-13 3.9321662e-09 -1.2633501e-12) triclinic box = (-3.4879257e-06 -3.4829246e-06 -3.4876956e-06) to (6.74416 6.74416 6.7424668) with tilt (1.3522988e-13 3.9321662e-09 -1.2633501e-12) triclinic box = (-3.4879257e-06 -3.4829246e-06 -3.4885714e-06) to (6.74416 6.74416 6.74416) with tilt (1.3522988e-13 3.9321662e-09 -1.2633501e-12) triclinic box = (-3.4879257e-06 -3.4829246e-06 -3.4885714e-06) to (6.74416 6.74416 6.74416) with tilt (1.3526384e-13 3.9321662e-09 -1.2633501e-12) triclinic box = (-3.4879257e-06 -3.4829246e-06 -3.4885714e-06) to (6.74416 6.74416 6.74416) with tilt (1.3526384e-13 3.9331537e-09 -1.2633501e-12) triclinic box = (-3.4879257e-06 -3.4829246e-06 -3.4885714e-06) to (6.74416 6.74416 6.74416) with tilt (1.3526384e-13 3.9331537e-09 -1.2636674e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18145493 estimated absolute RMS force accuracy = 1.5859912e-05 estimated relative force accuracy = 1.1014099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.093674578 -12.334941 635918.78 612092.62 637850.13 0.26680339 3559.1077 -0.75854878 -12.334941 635918.78 612092.62 637850.13 0.26680339 3559.1077 -0.75854878 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29042 ave 29042 max 29042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29042 Ave neighs/atom = 1452.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4888014e-06 -3.4829246e-06 -3.4885714e-06) to (6.7458533 6.74416 6.74416) with tilt (1.3526384e-13 3.9331537e-09 -1.2636674e-12) triclinic box = (-3.4888014e-06 -3.483799e-06 -3.4885714e-06) to (6.7458533 6.7458532 6.74416) with tilt (1.3526384e-13 3.9331537e-09 -1.2636674e-12) triclinic box = (-3.4888014e-06 -3.483799e-06 -3.4894473e-06) to (6.7458533 6.7458532 6.7458533) with tilt (1.3526384e-13 3.9331537e-09 -1.2636674e-12) triclinic box = (-3.4888014e-06 -3.483799e-06 -3.4894473e-06) to (6.7458533 6.7458532 6.7458533) with tilt (1.352978e-13 3.9331537e-09 -1.2636674e-12) triclinic box = (-3.4888014e-06 -3.483799e-06 -3.4894473e-06) to (6.7458533 6.7458532 6.7458533) with tilt (1.352978e-13 3.9341412e-09 -1.2636674e-12) triclinic box = (-3.4888014e-06 -3.483799e-06 -3.4894473e-06) to (6.7458533 6.7458532 6.7458533) with tilt (1.352978e-13 3.9341412e-09 -1.2639847e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18145233 estimated absolute RMS force accuracy = 1.5858863e-05 estimated relative force accuracy = 1.1013371e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.088038471 -12.334092 634523.21 610682.52 636447.21 0.30289135 3641.068 -0.83019513 -12.334092 634523.21 610682.52 636447.21 0.30289135 3641.068 -0.83019513 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29030 ave 29030 max 29030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29030 Ave neighs/atom = 1451.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4896771e-06 -3.483799e-06 -3.4894473e-06) to (6.7475465 6.7458532 6.7458533) with tilt (1.352978e-13 3.9341412e-09 -1.2639847e-12) triclinic box = (-3.4896771e-06 -3.4846735e-06 -3.4894473e-06) to (6.7475465 6.7475465 6.7458533) with tilt (1.352978e-13 3.9341412e-09 -1.2639847e-12) triclinic box = (-3.4896771e-06 -3.4846735e-06 -3.4903232e-06) to (6.7475465 6.7475465 6.7475465) with tilt (1.352978e-13 3.9341412e-09 -1.2639847e-12) triclinic box = (-3.4896771e-06 -3.4846735e-06 -3.4903232e-06) to (6.7475465 6.7475465 6.7475465) with tilt (1.3533176e-13 3.9341412e-09 -1.2639847e-12) triclinic box = (-3.4896771e-06 -3.4846735e-06 -3.4903232e-06) to (6.7475465 6.7475465 6.7475465) with tilt (1.3533176e-13 3.9351287e-09 -1.2639847e-12) triclinic box = (-3.4896771e-06 -3.4846735e-06 -3.4903232e-06) to (6.7475465 6.7475465 6.7475465) with tilt (1.3533176e-13 3.9351287e-09 -1.2643019e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18144974 estimated absolute RMS force accuracy = 1.5857816e-05 estimated relative force accuracy = 1.1012643e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.082444806 -12.333211 633130.93 609276.92 635051 0.29599031 3723.0346 -0.77933372 -12.333211 633130.93 609276.92 635051 0.29599031 3723.0346 -0.77933372 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29014 ave 29014 max 29014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29014 Ave neighs/atom = 1450.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4905528e-06 -3.4846735e-06 -3.4903232e-06) to (6.7492397 6.7475465 6.7475465) with tilt (1.3533176e-13 3.9351287e-09 -1.2643019e-12) triclinic box = (-3.4905528e-06 -3.4855479e-06 -3.4903232e-06) to (6.7492397 6.7492397 6.7475465) with tilt (1.3533176e-13 3.9351287e-09 -1.2643019e-12) triclinic box = (-3.4905528e-06 -3.4855479e-06 -3.491199e-06) to (6.7492397 6.7492397 6.7492397) with tilt (1.3533176e-13 3.9351287e-09 -1.2643019e-12) triclinic box = (-3.4905528e-06 -3.4855479e-06 -3.491199e-06) to (6.7492397 6.7492397 6.7492397) with tilt (1.3536572e-13 3.9351287e-09 -1.2643019e-12) triclinic box = (-3.4905528e-06 -3.4855479e-06 -3.491199e-06) to (6.7492397 6.7492397 6.7492397) with tilt (1.3536572e-13 3.9361161e-09 -1.2643019e-12) triclinic box = (-3.4905528e-06 -3.4855479e-06 -3.491199e-06) to (6.7492397 6.7492397 6.7492397) with tilt (1.3536572e-13 3.9361161e-09 -1.2646192e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18144715 estimated absolute RMS force accuracy = 1.5856769e-05 estimated relative force accuracy = 1.1011917e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.076876646 -12.332338 631741.71 607871.65 633654.28 0.29589328 3804.0459 -0.79838429 -12.332338 631741.71 607871.65 633654.28 0.29589328 3804.0459 -0.79838429 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29010 ave 29010 max 29010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29010 Ave neighs/atom = 1450.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4914285e-06 -3.4855479e-06 -3.491199e-06) to (6.750933 6.7492397 6.7492397) with tilt (1.3536572e-13 3.9361161e-09 -1.2646192e-12) triclinic box = (-3.4914285e-06 -3.4864224e-06 -3.491199e-06) to (6.750933 6.750933 6.7492397) with tilt (1.3536572e-13 3.9361161e-09 -1.2646192e-12) triclinic box = (-3.4914285e-06 -3.4864224e-06 -3.4920749e-06) to (6.750933 6.750933 6.750933) with tilt (1.3536572e-13 3.9361161e-09 -1.2646192e-12) triclinic box = (-3.4914285e-06 -3.4864224e-06 -3.4920749e-06) to (6.750933 6.750933 6.750933) with tilt (1.3539968e-13 3.9361161e-09 -1.2646192e-12) triclinic box = (-3.4914285e-06 -3.4864224e-06 -3.4920749e-06) to (6.750933 6.750933 6.750933) with tilt (1.3539968e-13 3.9371036e-09 -1.2646192e-12) triclinic box = (-3.4914285e-06 -3.4864224e-06 -3.4920749e-06) to (6.750933 6.750933 6.750933) with tilt (1.3539968e-13 3.9371036e-09 -1.2649365e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18144455 estimated absolute RMS force accuracy = 1.5855723e-05 estimated relative force accuracy = 1.101119e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.071321693 -12.33147 630355.4 606470.11 632259.65 0.28605071 3885.1535 -0.78087406 -12.33147 630355.4 606470.11 632259.65 0.28605071 3885.1535 -0.78087406 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29002 ave 29002 max 29002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29002 Ave neighs/atom = 1450.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4923042e-06 -3.4864224e-06 -3.4920749e-06) to (6.7526262 6.750933 6.750933) with tilt (1.3539968e-13 3.9371036e-09 -1.2649365e-12) triclinic box = (-3.4923042e-06 -3.4872968e-06 -3.4920749e-06) to (6.7526262 6.7526262 6.750933) with tilt (1.3539968e-13 3.9371036e-09 -1.2649365e-12) triclinic box = (-3.4923042e-06 -3.4872968e-06 -3.4929508e-06) to (6.7526262 6.7526262 6.7526262) with tilt (1.3539968e-13 3.9371036e-09 -1.2649365e-12) triclinic box = (-3.4923042e-06 -3.4872968e-06 -3.4929508e-06) to (6.7526262 6.7526262 6.7526262) with tilt (1.3543364e-13 3.9371036e-09 -1.2649365e-12) triclinic box = (-3.4923042e-06 -3.4872968e-06 -3.4929508e-06) to (6.7526262 6.7526262 6.7526262) with tilt (1.3543364e-13 3.9380911e-09 -1.2649365e-12) triclinic box = (-3.4923042e-06 -3.4872968e-06 -3.4929508e-06) to (6.7526262 6.7526262 6.7526262) with tilt (1.3543364e-13 3.9380911e-09 -1.2652537e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18144196 estimated absolute RMS force accuracy = 1.5854678e-05 estimated relative force accuracy = 1.1010465e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.0657625 -12.330593 628971.67 605071.02 630868.99 0.27934736 3966.1704 -0.78382589 -12.330593 628971.67 605071.02 630868.99 0.27934736 3966.1704 -0.78382589 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28966 ave 28966 max 28966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28966 Ave neighs/atom = 1448.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4931799e-06 -3.4872968e-06 -3.4929508e-06) to (6.7543194 6.7526262 6.7526262) with tilt (1.3543364e-13 3.9380911e-09 -1.2652537e-12) triclinic box = (-3.4931799e-06 -3.4881713e-06 -3.4929508e-06) to (6.7543194 6.7543194 6.7526262) with tilt (1.3543364e-13 3.9380911e-09 -1.2652537e-12) triclinic box = (-3.4931799e-06 -3.4881713e-06 -3.4938266e-06) to (6.7543194 6.7543194 6.7543194) with tilt (1.3543364e-13 3.9380911e-09 -1.2652537e-12) triclinic box = (-3.4931799e-06 -3.4881713e-06 -3.4938266e-06) to (6.7543194 6.7543194 6.7543194) with tilt (1.354676e-13 3.9380911e-09 -1.2652537e-12) triclinic box = (-3.4931799e-06 -3.4881713e-06 -3.4938266e-06) to (6.7543194 6.7543194 6.7543194) with tilt (1.354676e-13 3.9390786e-09 -1.2652537e-12) triclinic box = (-3.4931799e-06 -3.4881713e-06 -3.4938266e-06) to (6.7543194 6.7543194 6.7543194) with tilt (1.354676e-13 3.9390786e-09 -1.265571e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18143937 estimated absolute RMS force accuracy = 1.5853634e-05 estimated relative force accuracy = 1.100974e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.060232395 -12.32971 627590.2 603676.13 629484.38 0.29735064 4047.4289 -0.78288996 -12.32971 627590.2 603676.13 629484.38 0.29735064 4047.4289 -0.78288996 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28958 ave 28958 max 28958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28958 Ave neighs/atom = 1447.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4940556e-06 -3.4881713e-06 -3.4938266e-06) to (6.7560127 6.7543194 6.7543194) with tilt (1.354676e-13 3.9390786e-09 -1.265571e-12) triclinic box = (-3.4940556e-06 -3.4890457e-06 -3.4938266e-06) to (6.7560127 6.7560127 6.7543194) with tilt (1.354676e-13 3.9390786e-09 -1.265571e-12) triclinic box = (-3.4940556e-06 -3.4890457e-06 -3.4947025e-06) to (6.7560127 6.7560127 6.7560127) with tilt (1.354676e-13 3.9390786e-09 -1.265571e-12) triclinic box = (-3.4940556e-06 -3.4890457e-06 -3.4947025e-06) to (6.7560127 6.7560127 6.7560127) with tilt (1.3550156e-13 3.9390786e-09 -1.265571e-12) triclinic box = (-3.4940556e-06 -3.4890457e-06 -3.4947025e-06) to (6.7560127 6.7560127 6.7560127) with tilt (1.3550156e-13 3.9400661e-09 -1.265571e-12) triclinic box = (-3.4940556e-06 -3.4890457e-06 -3.4947025e-06) to (6.7560127 6.7560127 6.7560127) with tilt (1.3550156e-13 3.9400661e-09 -1.2658883e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18143678 estimated absolute RMS force accuracy = 1.5852592e-05 estimated relative force accuracy = 1.1009016e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.054729171 -12.328829 626212.52 602285.51 628101.19 0.27963218 4127.5817 -0.79994067 -12.328829 626212.52 602285.51 628101.19 0.27963218 4127.5817 -0.79994067 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28942 ave 28942 max 28942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28942 Ave neighs/atom = 1447.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4949313e-06 -3.4890457e-06 -3.4947025e-06) to (6.7577059 6.7560127 6.7560127) with tilt (1.3550156e-13 3.9400661e-09 -1.2658883e-12) triclinic box = (-3.4949313e-06 -3.4899202e-06 -3.4947025e-06) to (6.7577059 6.7577059 6.7560127) with tilt (1.3550156e-13 3.9400661e-09 -1.2658883e-12) triclinic box = (-3.4949313e-06 -3.4899202e-06 -3.4955783e-06) to (6.7577059 6.7577059 6.7577059) with tilt (1.3550156e-13 3.9400661e-09 -1.2658883e-12) triclinic box = (-3.4949313e-06 -3.4899202e-06 -3.4955783e-06) to (6.7577059 6.7577059 6.7577059) with tilt (1.3553552e-13 3.9400661e-09 -1.2658883e-12) triclinic box = (-3.4949313e-06 -3.4899202e-06 -3.4955783e-06) to (6.7577059 6.7577059 6.7577059) with tilt (1.3553552e-13 3.9410536e-09 -1.2658883e-12) triclinic box = (-3.4949313e-06 -3.4899202e-06 -3.4955783e-06) to (6.7577059 6.7577059 6.7577059) with tilt (1.3553552e-13 3.9410536e-09 -1.2662055e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18143419 estimated absolute RMS force accuracy = 1.585155e-05 estimated relative force accuracy = 1.1008292e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.049230965 -12.327945 624838.43 600894.46 626718.48 0.28310214 4207.2541 -0.81887636 -12.327945 624838.43 600894.46 626718.48 0.28310214 4207.2541 -0.81887636 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28934 ave 28934 max 28934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28934 Ave neighs/atom = 1446.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.495807e-06 -3.4899202e-06 -3.4955783e-06) to (6.7593991 6.7577059 6.7577059) with tilt (1.3553552e-13 3.9410536e-09 -1.2662055e-12) triclinic box = (-3.495807e-06 -3.4907946e-06 -3.4955783e-06) to (6.7593991 6.7593991 6.7577059) with tilt (1.3553552e-13 3.9410536e-09 -1.2662055e-12) triclinic box = (-3.495807e-06 -3.4907946e-06 -3.4964542e-06) to (6.7593991 6.7593991 6.7593991) with tilt (1.3553552e-13 3.9410536e-09 -1.2662055e-12) triclinic box = (-3.495807e-06 -3.4907946e-06 -3.4964542e-06) to (6.7593991 6.7593991 6.7593991) with tilt (1.3556948e-13 3.9410536e-09 -1.2662055e-12) triclinic box = (-3.495807e-06 -3.4907946e-06 -3.4964542e-06) to (6.7593991 6.7593991 6.7593991) with tilt (1.3556948e-13 3.9420411e-09 -1.2662055e-12) triclinic box = (-3.495807e-06 -3.4907946e-06 -3.4964542e-06) to (6.7593991 6.7593991 6.7593991) with tilt (1.3556948e-13 3.9420411e-09 -1.2665228e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1814316 estimated absolute RMS force accuracy = 1.5850509e-05 estimated relative force accuracy = 1.1007569e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.043739684 -12.327061 623466.64 599508.42 625342.71 0.29795308 4286.4397 -0.79693785 -12.327061 623466.64 599508.42 625342.71 0.29795308 4286.4397 -0.79693785 Loop time of 3.5e-07 on 1 procs for 0 steps with 20 atoms 285.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28926 ave 28926 max 28926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28926 Ave neighs/atom = 1446.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4966827e-06 -3.4907946e-06 -3.4964542e-06) to (6.7610924 6.7593991 6.7593991) with tilt (1.3556948e-13 3.9420411e-09 -1.2665228e-12) triclinic box = (-3.4966827e-06 -3.4916691e-06 -3.4964542e-06) to (6.7610924 6.7610924 6.7593991) with tilt (1.3556948e-13 3.9420411e-09 -1.2665228e-12) triclinic box = (-3.4966827e-06 -3.4916691e-06 -3.4973301e-06) to (6.7610924 6.7610924 6.7610924) with tilt (1.3556948e-13 3.9420411e-09 -1.2665228e-12) triclinic box = (-3.4966827e-06 -3.4916691e-06 -3.4973301e-06) to (6.7610924 6.7610924 6.7610924) with tilt (1.3560344e-13 3.9420411e-09 -1.2665228e-12) triclinic box = (-3.4966827e-06 -3.4916691e-06 -3.4973301e-06) to (6.7610924 6.7610924 6.7610924) with tilt (1.3560344e-13 3.9430285e-09 -1.2665228e-12) triclinic box = (-3.4966827e-06 -3.4916691e-06 -3.4973301e-06) to (6.7610924 6.7610924 6.7610924) with tilt (1.3560344e-13 3.9430285e-09 -1.2668401e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18142901 estimated absolute RMS force accuracy = 1.5849469e-05 estimated relative force accuracy = 1.1006847e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.038278358 -12.326168 622097.41 598127.66 623968.84 0.28705279 4365.9652 -0.80993212 -12.326168 622097.41 598127.66 623968.84 0.28705279 4365.9652 -0.80993212 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28918 ave 28918 max 28918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28918 Ave neighs/atom = 1445.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4975584e-06 -3.4916691e-06 -3.4973301e-06) to (6.7627856 6.7610924 6.7610924) with tilt (1.3560344e-13 3.9430285e-09 -1.2668401e-12) triclinic box = (-3.4975584e-06 -3.4925435e-06 -3.4973301e-06) to (6.7627856 6.7627856 6.7610924) with tilt (1.3560344e-13 3.9430285e-09 -1.2668401e-12) triclinic box = (-3.4975584e-06 -3.4925435e-06 -3.4982059e-06) to (6.7627856 6.7627856 6.7627856) with tilt (1.3560344e-13 3.9430285e-09 -1.2668401e-12) triclinic box = (-3.4975584e-06 -3.4925435e-06 -3.4982059e-06) to (6.7627856 6.7627856 6.7627856) with tilt (1.356374e-13 3.9430285e-09 -1.2668401e-12) triclinic box = (-3.4975584e-06 -3.4925435e-06 -3.4982059e-06) to (6.7627856 6.7627856 6.7627856) with tilt (1.356374e-13 3.944016e-09 -1.2668401e-12) triclinic box = (-3.4975584e-06 -3.4925435e-06 -3.4982059e-06) to (6.7627856 6.7627856 6.7627856) with tilt (1.356374e-13 3.944016e-09 -1.2671573e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18142643 estimated absolute RMS force accuracy = 1.584843e-05 estimated relative force accuracy = 1.1006125e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.032825335 -12.325274 620732.5 596748.05 622597.85 0.28428649 4444.7399 -0.81478668 -12.325274 620732.5 596748.05 622597.85 0.28428649 4444.7399 -0.81478668 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28878 ave 28878 max 28878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28878 Ave neighs/atom = 1443.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4984341e-06 -3.4925435e-06 -3.4982059e-06) to (6.7644789 6.7627856 6.7627856) with tilt (1.356374e-13 3.944016e-09 -1.2671573e-12) triclinic box = (-3.4984341e-06 -3.4934179e-06 -3.4982059e-06) to (6.7644789 6.7644788 6.7627856) with tilt (1.356374e-13 3.944016e-09 -1.2671573e-12) triclinic box = (-3.4984341e-06 -3.4934179e-06 -3.4990818e-06) to (6.7644789 6.7644788 6.7644789) with tilt (1.356374e-13 3.944016e-09 -1.2671573e-12) triclinic box = (-3.4984341e-06 -3.4934179e-06 -3.4990818e-06) to (6.7644789 6.7644788 6.7644789) with tilt (1.3567136e-13 3.944016e-09 -1.2671573e-12) triclinic box = (-3.4984341e-06 -3.4934179e-06 -3.4990818e-06) to (6.7644789 6.7644788 6.7644789) with tilt (1.3567136e-13 3.9450035e-09 -1.2671573e-12) triclinic box = (-3.4984341e-06 -3.4934179e-06 -3.4990818e-06) to (6.7644789 6.7644788 6.7644789) with tilt (1.3567136e-13 3.9450035e-09 -1.2674746e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18142384 estimated absolute RMS force accuracy = 1.5847392e-05 estimated relative force accuracy = 1.1005405e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.027378849 -12.324385 619368.93 595371.14 621229.61 0.29592574 4523.1729 -0.82253732 -12.324385 619368.93 595371.14 621229.61 0.29592574 4523.1729 -0.82253732 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28862 ave 28862 max 28862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28862 Ave neighs/atom = 1443.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4993098e-06 -3.4934179e-06 -3.4990818e-06) to (6.7661721 6.7644788 6.7644789) with tilt (1.3567136e-13 3.9450035e-09 -1.2674746e-12) triclinic box = (-3.4993098e-06 -3.4942924e-06 -3.4990818e-06) to (6.7661721 6.7661721 6.7644789) with tilt (1.3567136e-13 3.9450035e-09 -1.2674746e-12) triclinic box = (-3.4993098e-06 -3.4942924e-06 -3.4999577e-06) to (6.7661721 6.7661721 6.7661721) with tilt (1.3567136e-13 3.9450035e-09 -1.2674746e-12) triclinic box = (-3.4993098e-06 -3.4942924e-06 -3.4999577e-06) to (6.7661721 6.7661721 6.7661721) with tilt (1.3570532e-13 3.9450035e-09 -1.2674746e-12) triclinic box = (-3.4993098e-06 -3.4942924e-06 -3.4999577e-06) to (6.7661721 6.7661721 6.7661721) with tilt (1.3570532e-13 3.945991e-09 -1.2674746e-12) triclinic box = (-3.4993098e-06 -3.4942924e-06 -3.4999577e-06) to (6.7661721 6.7661721 6.7661721) with tilt (1.3570532e-13 3.945991e-09 -1.2677918e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18142125 estimated absolute RMS force accuracy = 1.5846355e-05 estimated relative force accuracy = 1.1004684e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.021957279 -12.323482 618008.57 593995.4 619863.09 0.27936296 4602.3118 -0.81505802 -12.323482 618008.57 593995.4 619863.09 0.27936296 4602.3118 -0.81505802 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28854 ave 28854 max 28854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28854 Ave neighs/atom = 1442.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5001855e-06 -3.4942924e-06 -3.4999577e-06) to (6.7678653 6.7661721 6.7661721) with tilt (1.3570532e-13 3.945991e-09 -1.2677918e-12) triclinic box = (-3.5001855e-06 -3.4951668e-06 -3.4999577e-06) to (6.7678653 6.7678653 6.7661721) with tilt (1.3570532e-13 3.945991e-09 -1.2677918e-12) triclinic box = (-3.5001855e-06 -3.4951668e-06 -3.5008335e-06) to (6.7678653 6.7678653 6.7678653) with tilt (1.3570532e-13 3.945991e-09 -1.2677918e-12) triclinic box = (-3.5001855e-06 -3.4951668e-06 -3.5008335e-06) to (6.7678653 6.7678653 6.7678653) with tilt (1.3573928e-13 3.945991e-09 -1.2677918e-12) triclinic box = (-3.5001855e-06 -3.4951668e-06 -3.5008335e-06) to (6.7678653 6.7678653 6.7678653) with tilt (1.3573928e-13 3.9469785e-09 -1.2677918e-12) triclinic box = (-3.5001855e-06 -3.4951668e-06 -3.5008335e-06) to (6.7678653 6.7678653 6.7678653) with tilt (1.3573928e-13 3.9469785e-09 -1.2681091e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141867 estimated absolute RMS force accuracy = 1.5845319e-05 estimated relative force accuracy = 1.1003965e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.016542754 -12.322591 616650.6 592623.81 618499.33 0.30357502 4681.0786 -0.83228784 -12.322591 616650.6 592623.81 618499.33 0.30357502 4681.0786 -0.83228784 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28846 ave 28846 max 28846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28846 Ave neighs/atom = 1442.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5010612e-06 -3.4951668e-06 -3.5008335e-06) to (6.7695586 6.7678653 6.7678653) with tilt (1.3573928e-13 3.9469785e-09 -1.2681091e-12) triclinic box = (-3.5010612e-06 -3.4960413e-06 -3.5008335e-06) to (6.7695586 6.7695586 6.7678653) with tilt (1.3573928e-13 3.9469785e-09 -1.2681091e-12) triclinic box = (-3.5010612e-06 -3.4960413e-06 -3.5017094e-06) to (6.7695586 6.7695586 6.7695586) with tilt (1.3573928e-13 3.9469785e-09 -1.2681091e-12) triclinic box = (-3.5010612e-06 -3.4960413e-06 -3.5017094e-06) to (6.7695586 6.7695586 6.7695586) with tilt (1.3577324e-13 3.9469785e-09 -1.2681091e-12) triclinic box = (-3.5010612e-06 -3.4960413e-06 -3.5017094e-06) to (6.7695586 6.7695586 6.7695586) with tilt (1.3577324e-13 3.947966e-09 -1.2681091e-12) triclinic box = (-3.5010612e-06 -3.4960413e-06 -3.5017094e-06) to (6.7695586 6.7695586 6.7695586) with tilt (1.3577324e-13 3.947966e-09 -1.2684264e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141608 estimated absolute RMS force accuracy = 1.5844284e-05 estimated relative force accuracy = 1.1003246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.011144496 -12.321685 615296.2 591257.62 617139.75 0.29453755 4759.1648 -0.82354419 -12.321685 615296.2 591257.62 617139.75 0.29453755 4759.1648 -0.82354419 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28838 ave 28838 max 28838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28838 Ave neighs/atom = 1441.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.501937e-06 -3.4960413e-06 -3.5017094e-06) to (6.7712518 6.7695586 6.7695586) with tilt (1.3577324e-13 3.947966e-09 -1.2684264e-12) triclinic box = (-3.501937e-06 -3.4969157e-06 -3.5017094e-06) to (6.7712518 6.7712518 6.7695586) with tilt (1.3577324e-13 3.947966e-09 -1.2684264e-12) triclinic box = (-3.501937e-06 -3.4969157e-06 -3.5025853e-06) to (6.7712518 6.7712518 6.7712518) with tilt (1.3577324e-13 3.947966e-09 -1.2684264e-12) triclinic box = (-3.501937e-06 -3.4969157e-06 -3.5025853e-06) to (6.7712518 6.7712518 6.7712518) with tilt (1.358072e-13 3.947966e-09 -1.2684264e-12) triclinic box = (-3.501937e-06 -3.4969157e-06 -3.5025853e-06) to (6.7712518 6.7712518 6.7712518) with tilt (1.358072e-13 3.9489535e-09 -1.2684264e-12) triclinic box = (-3.501937e-06 -3.4969157e-06 -3.5025853e-06) to (6.7712518 6.7712518 6.7712518) with tilt (1.358072e-13 3.9489535e-09 -1.2687436e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1814135 estimated absolute RMS force accuracy = 1.584325e-05 estimated relative force accuracy = 1.1002528e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.0057621259 -12.320784 613944.64 589892.21 615784 0.2930473 4837.4197 -0.84198366 -12.320784 613944.64 589892.21 615784 0.2930473 4837.4197 -0.84198366 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28834 ave 28834 max 28834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28834 Ave neighs/atom = 1441.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5028127e-06 -3.4969157e-06 -3.5025853e-06) to (6.772945 6.7712518 6.7712518) with tilt (1.358072e-13 3.9489535e-09 -1.2687436e-12) triclinic box = (-3.5028127e-06 -3.4977902e-06 -3.5025853e-06) to (6.772945 6.772945 6.7712518) with tilt (1.358072e-13 3.9489535e-09 -1.2687436e-12) triclinic box = (-3.5028127e-06 -3.4977902e-06 -3.5034611e-06) to (6.772945 6.772945 6.772945) with tilt (1.358072e-13 3.9489535e-09 -1.2687436e-12) triclinic box = (-3.5028127e-06 -3.4977902e-06 -3.5034611e-06) to (6.772945 6.772945 6.772945) with tilt (1.3584116e-13 3.9489535e-09 -1.2687436e-12) triclinic box = (-3.5028127e-06 -3.4977902e-06 -3.5034611e-06) to (6.772945 6.772945 6.772945) with tilt (1.3584116e-13 3.9499409e-09 -1.2687436e-12) triclinic box = (-3.5028127e-06 -3.4977902e-06 -3.5034611e-06) to (6.772945 6.772945 6.772945) with tilt (1.3584116e-13 3.9499409e-09 -1.2690609e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141091 estimated absolute RMS force accuracy = 1.5842216e-05 estimated relative force accuracy = 1.100181e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.0023134005 -12.319874 612596.2 588530.61 614429.82 0.29230422 4915.4652 -0.83868245 -12.319874 612596.2 588530.61 614429.82 0.29230422 4915.4652 -0.83868245 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28818 ave 28818 max 28818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28818 Ave neighs/atom = 1440.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5036884e-06 -3.4977902e-06 -3.5034611e-06) to (6.7746383 6.772945 6.772945) with tilt (1.3584116e-13 3.9499409e-09 -1.2690609e-12) triclinic box = (-3.5036884e-06 -3.4986646e-06 -3.5034611e-06) to (6.7746383 6.7746383 6.772945) with tilt (1.3584116e-13 3.9499409e-09 -1.2690609e-12) triclinic box = (-3.5036884e-06 -3.4986646e-06 -3.504337e-06) to (6.7746383 6.7746383 6.7746383) with tilt (1.3584116e-13 3.9499409e-09 -1.2690609e-12) triclinic box = (-3.5036884e-06 -3.4986646e-06 -3.504337e-06) to (6.7746383 6.7746383 6.7746383) with tilt (1.3587512e-13 3.9499409e-09 -1.2690609e-12) triclinic box = (-3.5036884e-06 -3.4986646e-06 -3.504337e-06) to (6.7746383 6.7746383 6.7746383) with tilt (1.3587512e-13 3.9509284e-09 -1.2690609e-12) triclinic box = (-3.5036884e-06 -3.4986646e-06 -3.504337e-06) to (6.7746383 6.7746383 6.7746383) with tilt (1.3587512e-13 3.9509284e-09 -1.2693782e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18140833 estimated absolute RMS force accuracy = 1.5841184e-05 estimated relative force accuracy = 1.1001094e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.0071343695 -12.318965 611249.58 587171.17 613077.7 0.2558931 4992.3761 -0.86412229 -12.318965 611249.58 587171.17 613077.7 0.2558931 4992.3761 -0.86412229 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28802 ave 28802 max 28802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28802 Ave neighs/atom = 1440.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5045641e-06 -3.4986646e-06 -3.504337e-06) to (6.7763315 6.7746383 6.7746383) with tilt (1.3587512e-13 3.9509284e-09 -1.2693782e-12) triclinic box = (-3.5045641e-06 -3.4995391e-06 -3.504337e-06) to (6.7763315 6.7763315 6.7746383) with tilt (1.3587512e-13 3.9509284e-09 -1.2693782e-12) triclinic box = (-3.5045641e-06 -3.4995391e-06 -3.5052129e-06) to (6.7763315 6.7763315 6.7763315) with tilt (1.3587512e-13 3.9509284e-09 -1.2693782e-12) triclinic box = (-3.5045641e-06 -3.4995391e-06 -3.5052129e-06) to (6.7763315 6.7763315 6.7763315) with tilt (1.3590908e-13 3.9509284e-09 -1.2693782e-12) triclinic box = (-3.5045641e-06 -3.4995391e-06 -3.5052129e-06) to (6.7763315 6.7763315 6.7763315) with tilt (1.3590908e-13 3.9519159e-09 -1.2693782e-12) triclinic box = (-3.5045641e-06 -3.4995391e-06 -3.5052129e-06) to (6.7763315 6.7763315 6.7763315) with tilt (1.3590908e-13 3.9519159e-09 -1.2696954e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18140574 estimated absolute RMS force accuracy = 1.5840153e-05 estimated relative force accuracy = 1.1000377e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.012594654 -12.318049 609907.38 585816.04 611730.53 0.2752476 5069.4409 -0.83233387 -12.318049 609907.38 585816.04 611730.53 0.2752476 5069.4409 -0.83233387 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28782 ave 28782 max 28782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28782 Ave neighs/atom = 1439.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5054398e-06 -3.4995391e-06 -3.5052129e-06) to (6.7780247 6.7763315 6.7763315) with tilt (1.3590908e-13 3.9519159e-09 -1.2696954e-12) triclinic box = (-3.5054398e-06 -3.5004135e-06 -3.5052129e-06) to (6.7780247 6.7780247 6.7763315) with tilt (1.3590908e-13 3.9519159e-09 -1.2696954e-12) triclinic box = (-3.5054398e-06 -3.5004135e-06 -3.5060887e-06) to (6.7780247 6.7780247 6.7780247) with tilt (1.3590908e-13 3.9519159e-09 -1.2696954e-12) triclinic box = (-3.5054398e-06 -3.5004135e-06 -3.5060887e-06) to (6.7780247 6.7780247 6.7780247) with tilt (1.3594304e-13 3.9519159e-09 -1.2696954e-12) triclinic box = (-3.5054398e-06 -3.5004135e-06 -3.5060887e-06) to (6.7780247 6.7780247 6.7780247) with tilt (1.3594304e-13 3.9529034e-09 -1.2696954e-12) triclinic box = (-3.5054398e-06 -3.5004135e-06 -3.5060887e-06) to (6.7780247 6.7780247 6.7780247) with tilt (1.3594304e-13 3.9529034e-09 -1.2700127e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18140316 estimated absolute RMS force accuracy = 1.5839123e-05 estimated relative force accuracy = 1.0999662e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.018044823 -12.317144 608567.94 584463.69 610384.21 0.27916113 5146.2728 -0.82794196 -12.317144 608567.94 584463.69 610384.21 0.27916113 5146.2728 -0.82794196 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28766 ave 28766 max 28766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28766 Ave neighs/atom = 1438.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5063155e-06 -3.5004135e-06 -3.5060887e-06) to (6.779718 6.7780247 6.7780247) with tilt (1.3594304e-13 3.9529034e-09 -1.2700127e-12) triclinic box = (-3.5063155e-06 -3.501288e-06 -3.5060887e-06) to (6.779718 6.779718 6.7780247) with tilt (1.3594304e-13 3.9529034e-09 -1.2700127e-12) triclinic box = (-3.5063155e-06 -3.501288e-06 -3.5069646e-06) to (6.779718 6.779718 6.779718) with tilt (1.3594304e-13 3.9529034e-09 -1.2700127e-12) triclinic box = (-3.5063155e-06 -3.501288e-06 -3.5069646e-06) to (6.779718 6.779718 6.779718) with tilt (1.35977e-13 3.9529034e-09 -1.2700127e-12) triclinic box = (-3.5063155e-06 -3.501288e-06 -3.5069646e-06) to (6.779718 6.779718 6.779718) with tilt (1.35977e-13 3.9538909e-09 -1.2700127e-12) triclinic box = (-3.5063155e-06 -3.501288e-06 -3.5069646e-06) to (6.779718 6.779718 6.779718) with tilt (1.35977e-13 3.9538909e-09 -1.27033e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18140058 estimated absolute RMS force accuracy = 1.5838093e-05 estimated relative force accuracy = 1.0998947e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.023470537 -12.316216 607231.53 583115 609043.2 0.30634019 5223.5287 -0.8384054 -12.316216 607231.53 583115 609043.2 0.30634019 5223.5287 -0.8384054 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28742 ave 28742 max 28742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28742 Ave neighs/atom = 1437.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5071912e-06 -3.501288e-06 -3.5069646e-06) to (6.7814112 6.779718 6.779718) with tilt (1.35977e-13 3.9538909e-09 -1.27033e-12) triclinic box = (-3.5071912e-06 -3.5021624e-06 -3.5069646e-06) to (6.7814112 6.7814112 6.779718) with tilt (1.35977e-13 3.9538909e-09 -1.27033e-12) triclinic box = (-3.5071912e-06 -3.5021624e-06 -3.5078405e-06) to (6.7814112 6.7814112 6.7814112) with tilt (1.35977e-13 3.9538909e-09 -1.27033e-12) triclinic box = (-3.5071912e-06 -3.5021624e-06 -3.5078405e-06) to (6.7814112 6.7814112 6.7814112) with tilt (1.3601096e-13 3.9538909e-09 -1.27033e-12) triclinic box = (-3.5071912e-06 -3.5021624e-06 -3.5078405e-06) to (6.7814112 6.7814112 6.7814112) with tilt (1.3601096e-13 3.9548784e-09 -1.27033e-12) triclinic box = (-3.5071912e-06 -3.5021624e-06 -3.5078405e-06) to (6.7814112 6.7814112 6.7814112) with tilt (1.3601096e-13 3.9548784e-09 -1.2706472e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.181398 estimated absolute RMS force accuracy = 1.5837065e-05 estimated relative force accuracy = 1.0998233e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.028885834 -12.315301 605896.72 581767.35 607702.76 0.28162421 5299.8667 -0.81913182 -12.315301 605896.72 581767.35 607702.76 0.28162421 5299.8667 -0.81913182 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28726 ave 28726 max 28726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28726 Ave neighs/atom = 1436.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5080669e-06 -3.5021624e-06 -3.5078405e-06) to (6.7831045 6.7814112 6.7814112) with tilt (1.3601096e-13 3.9548784e-09 -1.2706472e-12) triclinic box = (-3.5080669e-06 -3.5030369e-06 -3.5078405e-06) to (6.7831045 6.7831044 6.7814112) with tilt (1.3601096e-13 3.9548784e-09 -1.2706472e-12) triclinic box = (-3.5080669e-06 -3.5030369e-06 -3.5087163e-06) to (6.7831045 6.7831044 6.7831045) with tilt (1.3601096e-13 3.9548784e-09 -1.2706472e-12) triclinic box = (-3.5080669e-06 -3.5030369e-06 -3.5087163e-06) to (6.7831045 6.7831044 6.7831045) with tilt (1.3604492e-13 3.9548784e-09 -1.2706472e-12) triclinic box = (-3.5080669e-06 -3.5030369e-06 -3.5087163e-06) to (6.7831045 6.7831044 6.7831045) with tilt (1.3604492e-13 3.9558659e-09 -1.2706472e-12) triclinic box = (-3.5080669e-06 -3.5030369e-06 -3.5087163e-06) to (6.7831045 6.7831044 6.7831045) with tilt (1.3604492e-13 3.9558659e-09 -1.2709645e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18139542 estimated absolute RMS force accuracy = 1.5836038e-05 estimated relative force accuracy = 1.099752e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.034295906 -12.314383 604562.35 580422.87 606364.65 0.31213917 5376.1896 -0.85081483 -12.314383 604562.35 580422.87 606364.65 0.31213917 5376.1896 -0.85081483 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28690 ave 28690 max 28690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28690 Ave neighs/atom = 1434.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5089426e-06 -3.5030369e-06 -3.5087163e-06) to (6.7847977 6.7831044 6.7831045) with tilt (1.3604492e-13 3.9558659e-09 -1.2709645e-12) triclinic box = (-3.5089426e-06 -3.5039113e-06 -3.5087163e-06) to (6.7847977 6.7847977 6.7831045) with tilt (1.3604492e-13 3.9558659e-09 -1.2709645e-12) triclinic box = (-3.5089426e-06 -3.5039113e-06 -3.5095922e-06) to (6.7847977 6.7847977 6.7847977) with tilt (1.3604492e-13 3.9558659e-09 -1.2709645e-12) triclinic box = (-3.5089426e-06 -3.5039113e-06 -3.5095922e-06) to (6.7847977 6.7847977 6.7847977) with tilt (1.3607888e-13 3.9558659e-09 -1.2709645e-12) triclinic box = (-3.5089426e-06 -3.5039113e-06 -3.5095922e-06) to (6.7847977 6.7847977 6.7847977) with tilt (1.3607888e-13 3.9568533e-09 -1.2709645e-12) triclinic box = (-3.5089426e-06 -3.5039113e-06 -3.5095922e-06) to (6.7847977 6.7847977 6.7847977) with tilt (1.3607888e-13 3.9568533e-09 -1.2712818e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18139284 estimated absolute RMS force accuracy = 1.5835011e-05 estimated relative force accuracy = 1.0996807e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.039677481 -12.313453 603234.25 579082.99 605031.98 0.29240405 5452.416 -0.84784625 -12.313453 603234.25 579082.99 605031.98 0.29240405 5452.416 -0.84784625 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28638 ave 28638 max 28638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28638 Ave neighs/atom = 1431.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5098183e-06 -3.5039113e-06 -3.5095922e-06) to (6.7864909 6.7847977 6.7847977) with tilt (1.3607888e-13 3.9568533e-09 -1.2712818e-12) triclinic box = (-3.5098183e-06 -3.5047858e-06 -3.5095922e-06) to (6.7864909 6.7864909 6.7847977) with tilt (1.3607888e-13 3.9568533e-09 -1.2712818e-12) triclinic box = (-3.5098183e-06 -3.5047858e-06 -3.5104681e-06) to (6.7864909 6.7864909 6.7864909) with tilt (1.3607888e-13 3.9568533e-09 -1.2712818e-12) triclinic box = (-3.5098183e-06 -3.5047858e-06 -3.5104681e-06) to (6.7864909 6.7864909 6.7864909) with tilt (1.3611284e-13 3.9568533e-09 -1.2712818e-12) triclinic box = (-3.5098183e-06 -3.5047858e-06 -3.5104681e-06) to (6.7864909 6.7864909 6.7864909) with tilt (1.3611284e-13 3.9578408e-09 -1.2712818e-12) triclinic box = (-3.5098183e-06 -3.5047858e-06 -3.5104681e-06) to (6.7864909 6.7864909 6.7864909) with tilt (1.3611284e-13 3.9578408e-09 -1.271599e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18139026 estimated absolute RMS force accuracy = 1.5833986e-05 estimated relative force accuracy = 1.0996095e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.045050072 -12.31253 601907.55 577744.18 603700.22 0.30566881 5528.2608 -0.84407053 -12.31253 601907.55 577744.18 603700.22 0.30566881 5528.2608 -0.84407053 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28622 ave 28622 max 28622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28622 Ave neighs/atom = 1431.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.510694e-06 -3.5047858e-06 -3.5104681e-06) to (6.7881842 6.7864909 6.7864909) with tilt (1.3611284e-13 3.9578408e-09 -1.271599e-12) triclinic box = (-3.510694e-06 -3.5056602e-06 -3.5104681e-06) to (6.7881842 6.7881842 6.7864909) with tilt (1.3611284e-13 3.9578408e-09 -1.271599e-12) triclinic box = (-3.510694e-06 -3.5056602e-06 -3.5113439e-06) to (6.7881842 6.7881842 6.7881842) with tilt (1.3611284e-13 3.9578408e-09 -1.271599e-12) triclinic box = (-3.510694e-06 -3.5056602e-06 -3.5113439e-06) to (6.7881842 6.7881842 6.7881842) with tilt (1.361468e-13 3.9578408e-09 -1.271599e-12) triclinic box = (-3.510694e-06 -3.5056602e-06 -3.5113439e-06) to (6.7881842 6.7881842 6.7881842) with tilt (1.361468e-13 3.9588283e-09 -1.271599e-12) triclinic box = (-3.510694e-06 -3.5056602e-06 -3.5113439e-06) to (6.7881842 6.7881842 6.7881842) with tilt (1.361468e-13 3.9588283e-09 -1.2719163e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18138768 estimated absolute RMS force accuracy = 1.5832961e-05 estimated relative force accuracy = 1.0995383e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.050413869 -12.311602 600584.89 576409.26 602371.51 0.27964945 5603.8324 -0.87658525 -12.311602 600584.89 576409.26 602371.51 0.27964945 5603.8324 -0.87658525 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28598 ave 28598 max 28598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28598 Ave neighs/atom = 1429.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5115697e-06 -3.5056602e-06 -3.5113439e-06) to (6.7898774 6.7881842 6.7881842) with tilt (1.361468e-13 3.9588283e-09 -1.2719163e-12) triclinic box = (-3.5115697e-06 -3.5065347e-06 -3.5113439e-06) to (6.7898774 6.7898774 6.7881842) with tilt (1.361468e-13 3.9588283e-09 -1.2719163e-12) triclinic box = (-3.5115697e-06 -3.5065347e-06 -3.5122198e-06) to (6.7898774 6.7898774 6.7898774) with tilt (1.361468e-13 3.9588283e-09 -1.2719163e-12) triclinic box = (-3.5115697e-06 -3.5065347e-06 -3.5122198e-06) to (6.7898774 6.7898774 6.7898774) with tilt (1.3618076e-13 3.9588283e-09 -1.2719163e-12) triclinic box = (-3.5115697e-06 -3.5065347e-06 -3.5122198e-06) to (6.7898774 6.7898774 6.7898774) with tilt (1.3618076e-13 3.9598158e-09 -1.2719163e-12) triclinic box = (-3.5115697e-06 -3.5065347e-06 -3.5122198e-06) to (6.7898774 6.7898774 6.7898774) with tilt (1.3618076e-13 3.9598158e-09 -1.2722336e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813851 estimated absolute RMS force accuracy = 1.5831938e-05 estimated relative force accuracy = 1.0994672e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.055755674 -12.310665 599264.9 575077.77 601046.64 0.31652413 5679.0684 -0.85838045 -12.310665 599264.9 575077.77 601046.64 0.31652413 5679.0684 -0.85838045 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28574 ave 28574 max 28574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28574 Ave neighs/atom = 1428.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5124454e-06 -3.5065347e-06 -3.5122198e-06) to (6.7915706 6.7898774 6.7898774) with tilt (1.3618076e-13 3.9598158e-09 -1.2722336e-12) triclinic box = (-3.5124454e-06 -3.5074091e-06 -3.5122198e-06) to (6.7915706 6.7915706 6.7898774) with tilt (1.3618076e-13 3.9598158e-09 -1.2722336e-12) triclinic box = (-3.5124454e-06 -3.5074091e-06 -3.5130957e-06) to (6.7915706 6.7915706 6.7915706) with tilt (1.3618076e-13 3.9598158e-09 -1.2722336e-12) triclinic box = (-3.5124454e-06 -3.5074091e-06 -3.5130957e-06) to (6.7915706 6.7915706 6.7915706) with tilt (1.3621472e-13 3.9598158e-09 -1.2722336e-12) triclinic box = (-3.5124454e-06 -3.5074091e-06 -3.5130957e-06) to (6.7915706 6.7915706 6.7915706) with tilt (1.3621472e-13 3.9608033e-09 -1.2722336e-12) triclinic box = (-3.5124454e-06 -3.5074091e-06 -3.5130957e-06) to (6.7915706 6.7915706 6.7915706) with tilt (1.3621472e-13 3.9608033e-09 -1.2725508e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18138253 estimated absolute RMS force accuracy = 1.5830915e-05 estimated relative force accuracy = 1.0993962e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.061081041 -12.30974 597946.97 573747.43 599723.46 0.29358307 5754.3389 -0.87343642 -12.30974 597946.97 573747.43 599723.46 0.29358307 5754.3389 -0.87343642 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28550 ave 28550 max 28550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28550 Ave neighs/atom = 1427.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5133211e-06 -3.5074091e-06 -3.5130957e-06) to (6.7932639 6.7915706 6.7915706) with tilt (1.3621472e-13 3.9608033e-09 -1.2725508e-12) triclinic box = (-3.5133211e-06 -3.5082836e-06 -3.5130957e-06) to (6.7932639 6.7932639 6.7915706) with tilt (1.3621472e-13 3.9608033e-09 -1.2725508e-12) triclinic box = (-3.5133211e-06 -3.5082836e-06 -3.5139715e-06) to (6.7932639 6.7932639 6.7932639) with tilt (1.3621472e-13 3.9608033e-09 -1.2725508e-12) triclinic box = (-3.5133211e-06 -3.5082836e-06 -3.5139715e-06) to (6.7932639 6.7932639 6.7932639) with tilt (1.3624868e-13 3.9608033e-09 -1.2725508e-12) triclinic box = (-3.5133211e-06 -3.5082836e-06 -3.5139715e-06) to (6.7932639 6.7932639 6.7932639) with tilt (1.3624868e-13 3.9617908e-09 -1.2725508e-12) triclinic box = (-3.5133211e-06 -3.5082836e-06 -3.5139715e-06) to (6.7932639 6.7932639 6.7932639) with tilt (1.3624868e-13 3.9617908e-09 -1.2728681e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18137995 estimated absolute RMS force accuracy = 1.5829894e-05 estimated relative force accuracy = 1.0993253e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.066401871 -12.308799 596632.99 572422.62 598403.74 0.29849246 5829.1052 -0.86438243 -12.308799 596632.99 572422.62 598403.74 0.29849246 5829.1052 -0.86438243 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28534 ave 28534 max 28534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28534 Ave neighs/atom = 1426.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5141968e-06 -3.5082836e-06 -3.5139715e-06) to (6.7949571 6.7932639 6.7932639) with tilt (1.3624868e-13 3.9617908e-09 -1.2728681e-12) triclinic box = (-3.5141968e-06 -3.509158e-06 -3.5139715e-06) to (6.7949571 6.7949571 6.7932639) with tilt (1.3624868e-13 3.9617908e-09 -1.2728681e-12) triclinic box = (-3.5141968e-06 -3.509158e-06 -3.5148474e-06) to (6.7949571 6.7949571 6.7949571) with tilt (1.3624868e-13 3.9617908e-09 -1.2728681e-12) triclinic box = (-3.5141968e-06 -3.509158e-06 -3.5148474e-06) to (6.7949571 6.7949571 6.7949571) with tilt (1.3628265e-13 3.9617908e-09 -1.2728681e-12) triclinic box = (-3.5141968e-06 -3.509158e-06 -3.5148474e-06) to (6.7949571 6.7949571 6.7949571) with tilt (1.3628265e-13 3.9627782e-09 -1.2728681e-12) triclinic box = (-3.5141968e-06 -3.509158e-06 -3.5148474e-06) to (6.7949571 6.7949571 6.7949571) with tilt (1.3628265e-13 3.9627782e-09 -1.2731854e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18137737 estimated absolute RMS force accuracy = 1.5828873e-05 estimated relative force accuracy = 1.0992544e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.071700945 -12.307861 595321.01 571099.9 597086.98 0.27272138 5903.6535 -0.8565126 -12.307861 595321.01 571099.9 597086.98 0.27272138 5903.6535 -0.8565126 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28530 ave 28530 max 28530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28530 Ave neighs/atom = 1426.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5150725e-06 -3.509158e-06 -3.5148474e-06) to (6.7966503 6.7949571 6.7949571) with tilt (1.3628265e-13 3.9627782e-09 -1.2731854e-12) triclinic box = (-3.5150725e-06 -3.5100325e-06 -3.5148474e-06) to (6.7966503 6.7966503 6.7949571) with tilt (1.3628265e-13 3.9627782e-09 -1.2731854e-12) triclinic box = (-3.5150725e-06 -3.5100325e-06 -3.5157232e-06) to (6.7966503 6.7966503 6.7966503) with tilt (1.3628265e-13 3.9627782e-09 -1.2731854e-12) triclinic box = (-3.5150725e-06 -3.5100325e-06 -3.5157232e-06) to (6.7966503 6.7966503 6.7966503) with tilt (1.3631661e-13 3.9627782e-09 -1.2731854e-12) triclinic box = (-3.5150725e-06 -3.5100325e-06 -3.5157232e-06) to (6.7966503 6.7966503 6.7966503) with tilt (1.3631661e-13 3.9637657e-09 -1.2731854e-12) triclinic box = (-3.5150725e-06 -3.5100325e-06 -3.5157232e-06) to (6.7966503 6.7966503 6.7966503) with tilt (1.3631661e-13 3.9637657e-09 -1.2735026e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813748 estimated absolute RMS force accuracy = 1.5827853e-05 estimated relative force accuracy = 1.0991836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.076989445 -12.306921 594011.99 569778.78 595773.05 0.32851084 5978.0414 -0.86926221 -12.306921 594011.99 569778.78 595773.05 0.32851084 5978.0414 -0.86926221 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28514 ave 28514 max 28514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28514 Ave neighs/atom = 1425.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5159482e-06 -3.5100325e-06 -3.5157232e-06) to (6.7983436 6.7966503 6.7966503) with tilt (1.3631661e-13 3.9637657e-09 -1.2735026e-12) triclinic box = (-3.5159482e-06 -3.5109069e-06 -3.5157232e-06) to (6.7983436 6.7983436 6.7966503) with tilt (1.3631661e-13 3.9637657e-09 -1.2735026e-12) triclinic box = (-3.5159482e-06 -3.5109069e-06 -3.5165991e-06) to (6.7983436 6.7983436 6.7983436) with tilt (1.3631661e-13 3.9637657e-09 -1.2735026e-12) triclinic box = (-3.5159482e-06 -3.5109069e-06 -3.5165991e-06) to (6.7983436 6.7983436 6.7983436) with tilt (1.3635057e-13 3.9637657e-09 -1.2735026e-12) triclinic box = (-3.5159482e-06 -3.5109069e-06 -3.5165991e-06) to (6.7983436 6.7983436 6.7983436) with tilt (1.3635057e-13 3.9647532e-09 -1.2735026e-12) triclinic box = (-3.5159482e-06 -3.5109069e-06 -3.5165991e-06) to (6.7983436 6.7983436 6.7983436) with tilt (1.3635057e-13 3.9647532e-09 -1.2738199e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18137222 estimated absolute RMS force accuracy = 1.5826834e-05 estimated relative force accuracy = 1.0991128e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.082260931 -12.305973 592705.95 568461.83 594462.18 0.28590144 6052.4846 -0.90222772 -12.305973 592705.95 568461.83 594462.18 0.28590144 6052.4846 -0.90222772 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28484 ave 28484 max 28484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28484 Ave neighs/atom = 1424.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5168239e-06 -3.5109069e-06 -3.5165991e-06) to (6.8000368 6.7983436 6.7983436) with tilt (1.3635057e-13 3.9647532e-09 -1.2738199e-12) triclinic box = (-3.5168239e-06 -3.5117813e-06 -3.5165991e-06) to (6.8000368 6.8000368 6.7983436) with tilt (1.3635057e-13 3.9647532e-09 -1.2738199e-12) triclinic box = (-3.5168239e-06 -3.5117813e-06 -3.517475e-06) to (6.8000368 6.8000368 6.8000368) with tilt (1.3635057e-13 3.9647532e-09 -1.2738199e-12) triclinic box = (-3.5168239e-06 -3.5117813e-06 -3.517475e-06) to (6.8000368 6.8000368 6.8000368) with tilt (1.3638453e-13 3.9647532e-09 -1.2738199e-12) triclinic box = (-3.5168239e-06 -3.5117813e-06 -3.517475e-06) to (6.8000368 6.8000368 6.8000368) with tilt (1.3638453e-13 3.9657407e-09 -1.2738199e-12) triclinic box = (-3.5168239e-06 -3.5117813e-06 -3.517475e-06) to (6.8000368 6.8000368 6.8000368) with tilt (1.3638453e-13 3.9657407e-09 -1.2741372e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18136965 estimated absolute RMS force accuracy = 1.5825817e-05 estimated relative force accuracy = 1.0990421e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.087516382 -12.30503 591401.87 567146.7 593152.45 0.27640524 6126.0145 -0.8711676 -12.30503 591401.87 567146.7 593152.45 0.27640524 6126.0145 -0.8711676 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28480 ave 28480 max 28480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28480 Ave neighs/atom = 1424 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5176996e-06 -3.5117813e-06 -3.517475e-06) to (6.80173 6.8000368 6.8000368) with tilt (1.3638453e-13 3.9657407e-09 -1.2741372e-12) triclinic box = (-3.5176996e-06 -3.5126558e-06 -3.517475e-06) to (6.80173 6.80173 6.8000368) with tilt (1.3638453e-13 3.9657407e-09 -1.2741372e-12) triclinic box = (-3.5176996e-06 -3.5126558e-06 -3.5183508e-06) to (6.80173 6.80173 6.8017301) with tilt (1.3638453e-13 3.9657407e-09 -1.2741372e-12) triclinic box = (-3.5176996e-06 -3.5126558e-06 -3.5183508e-06) to (6.80173 6.80173 6.8017301) with tilt (1.3641849e-13 3.9657407e-09 -1.2741372e-12) triclinic box = (-3.5176996e-06 -3.5126558e-06 -3.5183508e-06) to (6.80173 6.80173 6.8017301) with tilt (1.3641849e-13 3.9667282e-09 -1.2741372e-12) triclinic box = (-3.5176996e-06 -3.5126558e-06 -3.5183508e-06) to (6.80173 6.80173 6.8017301) with tilt (1.3641849e-13 3.9667282e-09 -1.2744544e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18136707 estimated absolute RMS force accuracy = 1.58248e-05 estimated relative force accuracy = 1.0989715e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.092766089 -12.304082 590102.5 565834.87 591847.07 0.27864674 6200.236 -0.87307052 -12.304082 590102.5 565834.87 591847.07 0.27864674 6200.236 -0.87307052 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28468 ave 28468 max 28468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28468 Ave neighs/atom = 1423.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5185753e-06 -3.5126558e-06 -3.5183508e-06) to (6.8034233 6.80173 6.8017301) with tilt (1.3641849e-13 3.9667282e-09 -1.2744544e-12) triclinic box = (-3.5185753e-06 -3.5135302e-06 -3.5183508e-06) to (6.8034233 6.8034233 6.8017301) with tilt (1.3641849e-13 3.9667282e-09 -1.2744544e-12) triclinic box = (-3.5185753e-06 -3.5135302e-06 -3.5192267e-06) to (6.8034233 6.8034233 6.8034233) with tilt (1.3641849e-13 3.9667282e-09 -1.2744544e-12) triclinic box = (-3.5185753e-06 -3.5135302e-06 -3.5192267e-06) to (6.8034233 6.8034233 6.8034233) with tilt (1.3645245e-13 3.9667282e-09 -1.2744544e-12) triclinic box = (-3.5185753e-06 -3.5135302e-06 -3.5192267e-06) to (6.8034233 6.8034233 6.8034233) with tilt (1.3645245e-13 3.9677157e-09 -1.2744544e-12) triclinic box = (-3.5185753e-06 -3.5135302e-06 -3.5192267e-06) to (6.8034233 6.8034233 6.8034233) with tilt (1.3645245e-13 3.9677157e-09 -1.2747717e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813645 estimated absolute RMS force accuracy = 1.5823784e-05 estimated relative force accuracy = 1.098901e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.098000359 -12.303127 588805.11 564526.01 590544.46 0.30010343 6273.6954 -0.90772073 -12.303127 588805.11 564526.01 590544.46 0.30010343 6273.6954 -0.90772073 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28452 ave 28452 max 28452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28452 Ave neighs/atom = 1422.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.519451e-06 -3.5135302e-06 -3.5192267e-06) to (6.8051165 6.8034233 6.8034233) with tilt (1.3645245e-13 3.9677157e-09 -1.2747717e-12) triclinic box = (-3.519451e-06 -3.5144047e-06 -3.5192267e-06) to (6.8051165 6.8051165 6.8034233) with tilt (1.3645245e-13 3.9677157e-09 -1.2747717e-12) triclinic box = (-3.519451e-06 -3.5144047e-06 -3.5201026e-06) to (6.8051165 6.8051165 6.8051165) with tilt (1.3645245e-13 3.9677157e-09 -1.2747717e-12) triclinic box = (-3.519451e-06 -3.5144047e-06 -3.5201026e-06) to (6.8051165 6.8051165 6.8051165) with tilt (1.3648641e-13 3.9677157e-09 -1.2747717e-12) triclinic box = (-3.519451e-06 -3.5144047e-06 -3.5201026e-06) to (6.8051165 6.8051165 6.8051165) with tilt (1.3648641e-13 3.9687032e-09 -1.2747717e-12) triclinic box = (-3.519451e-06 -3.5144047e-06 -3.5201026e-06) to (6.8051165 6.8051165 6.8051165) with tilt (1.3648641e-13 3.9687032e-09 -1.275089e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18136193 estimated absolute RMS force accuracy = 1.5822769e-05 estimated relative force accuracy = 1.0988305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.10320765 -12.302181 587509.06 563219.67 589243.24 0.3161304 6346.7796 -0.8752444 -12.302181 587509.06 563219.67 589243.24 0.3161304 6346.7796 -0.8752444 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28434 ave 28434 max 28434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28434 Ave neighs/atom = 1421.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5203267e-06 -3.5144047e-06 -3.5201026e-06) to (6.8068098 6.8051165 6.8051165) with tilt (1.3648641e-13 3.9687032e-09 -1.275089e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5201026e-06) to (6.8068098 6.8068098 6.8051165) with tilt (1.3648641e-13 3.9687032e-09 -1.275089e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3648641e-13 3.9687032e-09 -1.275089e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9687032e-09 -1.275089e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9696906e-09 -1.275089e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9696906e-09 -1.2754062e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135935 estimated absolute RMS force accuracy = 1.5821755e-05 estimated relative force accuracy = 1.09876e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2520 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0.10841315 -12.301219 586217.5 561916.63 587946.23 0.29967528 6419.7115 -0.87343793 -12.301219 586217.5 561916.63 587946.23 0.29967528 6419.7115 -0.87343793 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28418 ave 28418 max 28418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28418 Ave neighs/atom = 1420.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 578693.45104828639887 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9696906e-09 -1.2754062e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9696906e-09 -1.2754062e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9696906e-09 -1.2754062e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9696906e-09 -1.2754062e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9696906e-09 -1.2754062e-12) triclinic box = (-3.5203267e-06 -3.5152791e-06 -3.5209784e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.3652037e-13 3.9696906e-09 -1.2754062e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135935 estimated absolute RMS force accuracy = 1.5821755e-05 estimated relative force accuracy = 1.09876e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2520 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2520 0 -12.301219 586217.5 561916.63 587946.23 0.29967528 6419.7115 -0.87343793 -12.301219 586217.5 561916.63 587946.23 0.29967528 6419.7115 -0.87343793 2522 0 -12.301219 586217.47 561916.61 587946.19 0.30471276 6419.7151 -0.86768859 -12.301219 586217.47 561916.61 587946.19 0.30471276 6419.7151 -0.86768859 Loop time of 0.0349163 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.3012191824026 -12.3012193540627 -12.3012193540627 Force two-norm initial, final = 197.3471 197.34709 Force max component initial, final = 115.73339 115.73338 Final line search alpha, max atom move = 3.296108e-12 3.8146973e-10 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030013 | 0.030013 | 0.030013 | 0.0 | 85.96 Bond | 9.919e-06 | 9.919e-06 | 9.919e-06 | 0.0 | 0.03 Kspace | 0.00016453 | 0.00016453 | 0.00016453 | 0.0 | 0.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.328e-06 | 6.328e-06 | 6.328e-06 | 0.0 | 0.02 Other | | 0.00273 | | | 7.82 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28418 ave 28418 max 28418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28418 Ave neighs/atom = 1420.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135935 estimated absolute RMS force accuracy = 1.5821755e-05 estimated relative force accuracy = 1.09876e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2522 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2522 0.10841345 -12.301219 586217.32 561916.61 587946.07 0.30408904 6419.6384 -0.86805706 -12.301219 586217.32 561916.61 587946.07 0.30408904 6419.6384 -0.86805706 2594 0.0023076727 -12.301553 592065.74 563795.56 593705.32 0.22581675 4988.8676 -0.50835466 -12.301553 592065.74 563795.56 593705.32 0.22581675 4988.8676 -0.50835466 Loop time of 0.0675722 on 1 procs for 72 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.3012193540627 -12.3015537571687 -12.3015532160135 Force two-norm initial, final = 0.43034191 0.0099514367 Force max component initial, final = 0.10841345 0.0023076727 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 72 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062547 | 0.062547 | 0.062547 | 0.0 | 92.56 Bond | 1.9106e-05 | 1.9106e-05 | 1.9106e-05 | 0.0 | 0.03 Kspace | 0.00032595 | 0.00032595 | 0.00032595 | 0.0 | 0.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043193 | 0.0043193 | 0.0043193 | 0.0 | 6.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003612 | | | 0.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28418 ave 28418 max 28418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28418 Ave neighs/atom = 1420.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 67 =========================== Changing box ... triclinic box = (-3.5233332e-06 -3.5351322e-06 -3.5417512e-06) to (6.7727757 6.8068098 6.8068098) with tilt (1.5765197e-13 4.4233153e-09 -1.3371512e-12) triclinic box = (-3.5233332e-06 -3.5174566e-06 -3.5417512e-06) to (6.7727757 6.7727757 6.8068098) with tilt (1.5765197e-13 4.4233153e-09 -1.3371512e-12) triclinic box = (-3.5233332e-06 -3.5174566e-06 -3.5240424e-06) to (6.7727757 6.7727757 6.7727757) with tilt (1.5765197e-13 4.4233153e-09 -1.3371512e-12) triclinic box = (-3.5233332e-06 -3.5174566e-06 -3.5240424e-06) to (6.7727757 6.7727757 6.7727757) with tilt (1.5686371e-13 4.4233153e-09 -1.3371512e-12) triclinic box = (-3.5233332e-06 -3.5174566e-06 -3.5240424e-06) to (6.7727757 6.7727757 6.7727757) with tilt (1.5686371e-13 4.4011988e-09 -1.3371512e-12) triclinic box = (-3.5233332e-06 -3.5174566e-06 -3.5240424e-06) to (6.7727757 6.7727757 6.7727757) with tilt (1.5686371e-13 4.4011988e-09 -1.3304654e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18141117 estimated absolute RMS force accuracy = 1.584232e-05 estimated relative force accuracy = 1.1001882e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.11071542 -12.319632 618806.28 590643.05 620540.73 0.23719998 3457.952 -0.49431557 -12.319632 618806.28 590643.05 620540.73 0.23719998 3457.952 -0.49431557 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28814 ave 28814 max 28814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28814 Ave neighs/atom = 1440.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5242185e-06 -3.5174566e-06 -3.5240424e-06) to (6.7744774 6.7727757 6.7727757) with tilt (1.5686371e-13 4.4011988e-09 -1.3304654e-12) triclinic box = (-3.5242185e-06 -3.5183404e-06 -3.5240424e-06) to (6.7744774 6.7744774 6.7727757) with tilt (1.5686371e-13 4.4011988e-09 -1.3304654e-12) triclinic box = (-3.5242185e-06 -3.5183404e-06 -3.5249279e-06) to (6.7744774 6.7744774 6.7744774) with tilt (1.5686371e-13 4.4011988e-09 -1.3304654e-12) triclinic box = (-3.5242185e-06 -3.5183404e-06 -3.5249279e-06) to (6.7744774 6.7744774 6.7744774) with tilt (1.5690312e-13 4.4011988e-09 -1.3304654e-12) triclinic box = (-3.5242185e-06 -3.5183404e-06 -3.5249279e-06) to (6.7744774 6.7744774 6.7744774) with tilt (1.5690312e-13 4.4023046e-09 -1.3304654e-12) triclinic box = (-3.5242185e-06 -3.5183404e-06 -3.5249279e-06) to (6.7744774 6.7744774 6.7744774) with tilt (1.5690312e-13 4.4023046e-09 -1.3307997e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18140857 estimated absolute RMS force accuracy = 1.5841282e-05 estimated relative force accuracy = 1.1001162e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.10495379 -12.318751 617442.72 589272.32 619171.46 0.2317668 3536.9295 -0.49003483 -12.318751 617442.72 589272.32 619171.46 0.2317668 3536.9295 -0.49003483 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28782 ave 28782 max 28782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28782 Ave neighs/atom = 1439.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5251037e-06 -3.5183404e-06 -3.5249279e-06) to (6.7761791 6.7744774 6.7744774) with tilt (1.5690312e-13 4.4023046e-09 -1.3307997e-12) triclinic box = (-3.5251037e-06 -3.5192241e-06 -3.5249279e-06) to (6.7761791 6.7761791 6.7744774) with tilt (1.5690312e-13 4.4023046e-09 -1.3307997e-12) triclinic box = (-3.5251037e-06 -3.5192241e-06 -3.5258133e-06) to (6.7761791 6.7761791 6.7761791) with tilt (1.5690312e-13 4.4023046e-09 -1.3307997e-12) triclinic box = (-3.5251037e-06 -3.5192241e-06 -3.5258133e-06) to (6.7761791 6.7761791 6.7761791) with tilt (1.5694254e-13 4.4023046e-09 -1.3307997e-12) triclinic box = (-3.5251037e-06 -3.5192241e-06 -3.5258133e-06) to (6.7761791 6.7761791 6.7761791) with tilt (1.5694254e-13 4.4034104e-09 -1.3307997e-12) triclinic box = (-3.5251037e-06 -3.5192241e-06 -3.5258133e-06) to (6.7761791 6.7761791 6.7761791) with tilt (1.5694254e-13 4.4034104e-09 -1.331134e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18140598 estimated absolute RMS force accuracy = 1.5840246e-05 estimated relative force accuracy = 1.1000442e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.099206583 -12.317863 616080.95 587904.5 617805.42 0.23057932 3615.3522 -0.50232836 -12.317863 616080.95 587904.5 617805.42 0.23057932 3615.3522 -0.50232836 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28762 ave 28762 max 28762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28762 Ave neighs/atom = 1438.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.525989e-06 -3.5192241e-06 -3.5258133e-06) to (6.7778808 6.7761791 6.7761791) with tilt (1.5694254e-13 4.4034104e-09 -1.331134e-12) triclinic box = (-3.525989e-06 -3.5201079e-06 -3.5258133e-06) to (6.7778808 6.7778808 6.7761791) with tilt (1.5694254e-13 4.4034104e-09 -1.331134e-12) triclinic box = (-3.525989e-06 -3.5201079e-06 -3.5266987e-06) to (6.7778808 6.7778808 6.7778808) with tilt (1.5694254e-13 4.4034104e-09 -1.331134e-12) triclinic box = (-3.525989e-06 -3.5201079e-06 -3.5266987e-06) to (6.7778808 6.7778808 6.7778808) with tilt (1.5698195e-13 4.4034104e-09 -1.331134e-12) triclinic box = (-3.525989e-06 -3.5201079e-06 -3.5266987e-06) to (6.7778808 6.7778808 6.7778808) with tilt (1.5698195e-13 4.4045163e-09 -1.331134e-12) triclinic box = (-3.525989e-06 -3.5201079e-06 -3.5266987e-06) to (6.7778808 6.7778808 6.7778808) with tilt (1.5698195e-13 4.4045163e-09 -1.3314683e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18140338 estimated absolute RMS force accuracy = 1.583921e-05 estimated relative force accuracy = 1.0999723e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.093498931 -12.316991 614721.28 586538.07 616441.63 0.22062747 3693.8984 -0.46230776 -12.316991 614721.28 586538.07 616441.63 0.22062747 3693.8984 -0.46230776 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28750 ave 28750 max 28750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28750 Ave neighs/atom = 1437.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5268742e-06 -3.5201079e-06 -3.5266987e-06) to (6.7795825 6.7778808 6.7778808) with tilt (1.5698195e-13 4.4045163e-09 -1.3314683e-12) triclinic box = (-3.5268742e-06 -3.5209917e-06 -3.5266987e-06) to (6.7795825 6.7795825 6.7778808) with tilt (1.5698195e-13 4.4045163e-09 -1.3314683e-12) triclinic box = (-3.5268742e-06 -3.5209917e-06 -3.5275842e-06) to (6.7795825 6.7795825 6.7795825) with tilt (1.5698195e-13 4.4045163e-09 -1.3314683e-12) triclinic box = (-3.5268742e-06 -3.5209917e-06 -3.5275842e-06) to (6.7795825 6.7795825 6.7795825) with tilt (1.5702136e-13 4.4045163e-09 -1.3314683e-12) triclinic box = (-3.5268742e-06 -3.5209917e-06 -3.5275842e-06) to (6.7795825 6.7795825 6.7795825) with tilt (1.5702136e-13 4.4056221e-09 -1.3314683e-12) triclinic box = (-3.5268742e-06 -3.5209917e-06 -3.5275842e-06) to (6.7795825 6.7795825 6.7795825) with tilt (1.5702136e-13 4.4056221e-09 -1.3318026e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18140079 estimated absolute RMS force accuracy = 1.5838176e-05 estimated relative force accuracy = 1.0999004e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.08790017 -12.316094 613367.52 585178.24 615082.17 0.22098633 3771.1485 -0.48867498 -12.316094 613367.52 585178.24 615082.17 0.22098633 3771.1485 -0.48867498 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28738 ave 28738 max 28738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28738 Ave neighs/atom = 1436.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5277595e-06 -3.5209917e-06 -3.5275842e-06) to (6.7812842 6.7795825 6.7795825) with tilt (1.5702136e-13 4.4056221e-09 -1.3318026e-12) triclinic box = (-3.5277595e-06 -3.5218755e-06 -3.5275842e-06) to (6.7812842 6.7812842 6.7795825) with tilt (1.5702136e-13 4.4056221e-09 -1.3318026e-12) triclinic box = (-3.5277595e-06 -3.5218755e-06 -3.5284696e-06) to (6.7812842 6.7812842 6.7812842) with tilt (1.5702136e-13 4.4056221e-09 -1.3318026e-12) triclinic box = (-3.5277595e-06 -3.5218755e-06 -3.5284696e-06) to (6.7812842 6.7812842 6.7812842) with tilt (1.5706078e-13 4.4056221e-09 -1.3318026e-12) triclinic box = (-3.5277595e-06 -3.5218755e-06 -3.5284696e-06) to (6.7812842 6.7812842 6.7812842) with tilt (1.5706078e-13 4.4067279e-09 -1.3318026e-12) triclinic box = (-3.5277595e-06 -3.5218755e-06 -3.5284696e-06) to (6.7812842 6.7812842 6.7812842) with tilt (1.5706078e-13 4.4067279e-09 -1.3321369e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18139819 estimated absolute RMS force accuracy = 1.5837142e-05 estimated relative force accuracy = 1.0998287e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.082319379 -12.315201 612016.32 583820.28 613723.84 0.24092624 3849.462 -0.50160765 -12.315201 612016.32 583820.28 613723.84 0.24092624 3849.462 -0.50160765 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28714 ave 28714 max 28714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28714 Ave neighs/atom = 1435.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5286447e-06 -3.5218755e-06 -3.5284696e-06) to (6.7829859 6.7812842 6.7812842) with tilt (1.5706078e-13 4.4067279e-09 -1.3321369e-12) triclinic box = (-3.5286447e-06 -3.5227593e-06 -3.5284696e-06) to (6.7829859 6.7829859 6.7812842) with tilt (1.5706078e-13 4.4067279e-09 -1.3321369e-12) triclinic box = (-3.5286447e-06 -3.5227593e-06 -3.5293551e-06) to (6.7829859 6.7829859 6.7829859) with tilt (1.5706078e-13 4.4067279e-09 -1.3321369e-12) triclinic box = (-3.5286447e-06 -3.5227593e-06 -3.5293551e-06) to (6.7829859 6.7829859 6.7829859) with tilt (1.5710019e-13 4.4067279e-09 -1.3321369e-12) triclinic box = (-3.5286447e-06 -3.5227593e-06 -3.5293551e-06) to (6.7829859 6.7829859 6.7829859) with tilt (1.5710019e-13 4.4078337e-09 -1.3321369e-12) triclinic box = (-3.5286447e-06 -3.5227593e-06 -3.5293551e-06) to (6.7829859 6.7829859 6.7829859) with tilt (1.5710019e-13 4.4078337e-09 -1.3324712e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813956 estimated absolute RMS force accuracy = 1.583611e-05 estimated relative force accuracy = 1.0997569e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.076755466 -12.314315 610664.64 582463.55 612368.85 0.23449883 3927.0943 -0.4742687 -12.314315 610664.64 582463.55 612368.85 0.23449883 3927.0943 -0.4742687 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28694 ave 28694 max 28694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28694 Ave neighs/atom = 1434.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.52953e-06 -3.5227593e-06 -3.5293551e-06) to (6.7846876 6.7829859 6.7829859) with tilt (1.5710019e-13 4.4078337e-09 -1.3324712e-12) triclinic box = (-3.52953e-06 -3.5236431e-06 -3.5293551e-06) to (6.7846876 6.7846876 6.7829859) with tilt (1.5710019e-13 4.4078337e-09 -1.3324712e-12) triclinic box = (-3.52953e-06 -3.5236431e-06 -3.5302405e-06) to (6.7846876 6.7846876 6.7846876) with tilt (1.5710019e-13 4.4078337e-09 -1.3324712e-12) triclinic box = (-3.52953e-06 -3.5236431e-06 -3.5302405e-06) to (6.7846876 6.7846876 6.7846876) with tilt (1.571396e-13 4.4078337e-09 -1.3324712e-12) triclinic box = (-3.52953e-06 -3.5236431e-06 -3.5302405e-06) to (6.7846876 6.7846876 6.7846876) with tilt (1.571396e-13 4.4089396e-09 -1.3324712e-12) triclinic box = (-3.52953e-06 -3.5236431e-06 -3.5302405e-06) to (6.7846876 6.7846876 6.7846876) with tilt (1.571396e-13 4.4089396e-09 -1.3328054e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18139301 estimated absolute RMS force accuracy = 1.5835078e-05 estimated relative force accuracy = 1.0996853e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.071200782 -12.313417 609317.82 581111.34 611016.77 0.25608646 4004.4291 -0.49500068 -12.313417 609317.82 581111.34 611016.77 0.25608646 4004.4291 -0.49500068 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28646 ave 28646 max 28646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28646 Ave neighs/atom = 1432.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5304153e-06 -3.5236431e-06 -3.5302405e-06) to (6.7863893 6.7846876 6.7846876) with tilt (1.571396e-13 4.4089396e-09 -1.3328054e-12) triclinic box = (-3.5304153e-06 -3.5245268e-06 -3.5302405e-06) to (6.7863893 6.7863893 6.7846876) with tilt (1.571396e-13 4.4089396e-09 -1.3328054e-12) triclinic box = (-3.5304153e-06 -3.5245268e-06 -3.5311259e-06) to (6.7863893 6.7863893 6.7863894) with tilt (1.571396e-13 4.4089396e-09 -1.3328054e-12) triclinic box = (-3.5304153e-06 -3.5245268e-06 -3.5311259e-06) to (6.7863893 6.7863893 6.7863894) with tilt (1.5717901e-13 4.4089396e-09 -1.3328054e-12) triclinic box = (-3.5304153e-06 -3.5245268e-06 -3.5311259e-06) to (6.7863893 6.7863893 6.7863894) with tilt (1.5717901e-13 4.4100454e-09 -1.3328054e-12) triclinic box = (-3.5304153e-06 -3.5245268e-06 -3.5311259e-06) to (6.7863893 6.7863893 6.7863894) with tilt (1.5717901e-13 4.4100454e-09 -1.3331397e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18139041 estimated absolute RMS force accuracy = 1.5834047e-05 estimated relative force accuracy = 1.0996137e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.065667953 -12.312521 607972.72 579761.61 609667.6 0.24454028 4081.1368 -0.47746533 -12.312521 607972.72 579761.61 609667.6 0.24454028 4081.1368 -0.47746533 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8740 ave 8740 max 8740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28618 ave 28618 max 28618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28618 Ave neighs/atom = 1430.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5313005e-06 -3.5245268e-06 -3.5311259e-06) to (6.7880911 6.7863893 6.7863894) with tilt (1.5717901e-13 4.4100454e-09 -1.3331397e-12) triclinic box = (-3.5313005e-06 -3.5254106e-06 -3.5311259e-06) to (6.7880911 6.788091 6.7863894) with tilt (1.5717901e-13 4.4100454e-09 -1.3331397e-12) triclinic box = (-3.5313005e-06 -3.5254106e-06 -3.5320114e-06) to (6.7880911 6.788091 6.7880911) with tilt (1.5717901e-13 4.4100454e-09 -1.3331397e-12) triclinic box = (-3.5313005e-06 -3.5254106e-06 -3.5320114e-06) to (6.7880911 6.788091 6.7880911) with tilt (1.5721843e-13 4.4100454e-09 -1.3331397e-12) triclinic box = (-3.5313005e-06 -3.5254106e-06 -3.5320114e-06) to (6.7880911 6.788091 6.7880911) with tilt (1.5721843e-13 4.4111512e-09 -1.3331397e-12) triclinic box = (-3.5313005e-06 -3.5254106e-06 -3.5320114e-06) to (6.7880911 6.788091 6.7880911) with tilt (1.5721843e-13 4.4111512e-09 -1.333474e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18138782 estimated absolute RMS force accuracy = 1.5833018e-05 estimated relative force accuracy = 1.0995422e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.060143747 -12.311621 606631.41 578414.31 608321.82 0.22215512 4158.5141 -0.45509002 -12.311621 606631.41 578414.31 608321.82 0.22215512 4158.5141 -0.45509002 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28586 ave 28586 max 28586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28586 Ave neighs/atom = 1429.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5321858e-06 -3.5254106e-06 -3.5320114e-06) to (6.7897928 6.788091 6.7880911) with tilt (1.5721843e-13 4.4111512e-09 -1.333474e-12) triclinic box = (-3.5321858e-06 -3.5262944e-06 -3.5320114e-06) to (6.7897928 6.7897927 6.7880911) with tilt (1.5721843e-13 4.4111512e-09 -1.333474e-12) triclinic box = (-3.5321858e-06 -3.5262944e-06 -3.5328968e-06) to (6.7897928 6.7897927 6.7897928) with tilt (1.5721843e-13 4.4111512e-09 -1.333474e-12) triclinic box = (-3.5321858e-06 -3.5262944e-06 -3.5328968e-06) to (6.7897928 6.7897927 6.7897928) with tilt (1.5725784e-13 4.4111512e-09 -1.333474e-12) triclinic box = (-3.5321858e-06 -3.5262944e-06 -3.5328968e-06) to (6.7897928 6.7897927 6.7897928) with tilt (1.5725784e-13 4.4122571e-09 -1.333474e-12) triclinic box = (-3.5321858e-06 -3.5262944e-06 -3.5328968e-06) to (6.7897928 6.7897927 6.7897928) with tilt (1.5725784e-13 4.4122571e-09 -1.3338083e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18138523 estimated absolute RMS force accuracy = 1.5831989e-05 estimated relative force accuracy = 1.0994708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.054632017 -12.310717 605292.36 577070.96 606978.34 0.21244134 4235.5879 -0.50303731 -12.310717 605292.36 577070.96 606978.34 0.21244134 4235.5879 -0.50303731 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28562 ave 28562 max 28562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28562 Ave neighs/atom = 1428.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.533071e-06 -3.5262944e-06 -3.5328968e-06) to (6.7914945 6.7897927 6.7897928) with tilt (1.5725784e-13 4.4122571e-09 -1.3338083e-12) triclinic box = (-3.533071e-06 -3.5271782e-06 -3.5328968e-06) to (6.7914945 6.7914945 6.7897928) with tilt (1.5725784e-13 4.4122571e-09 -1.3338083e-12) triclinic box = (-3.533071e-06 -3.5271782e-06 -3.5337822e-06) to (6.7914945 6.7914945 6.7914945) with tilt (1.5725784e-13 4.4122571e-09 -1.3338083e-12) triclinic box = (-3.533071e-06 -3.5271782e-06 -3.5337822e-06) to (6.7914945 6.7914945 6.7914945) with tilt (1.5729725e-13 4.4122571e-09 -1.3338083e-12) triclinic box = (-3.533071e-06 -3.5271782e-06 -3.5337822e-06) to (6.7914945 6.7914945 6.7914945) with tilt (1.5729725e-13 4.4133629e-09 -1.3338083e-12) triclinic box = (-3.533071e-06 -3.5271782e-06 -3.5337822e-06) to (6.7914945 6.7914945 6.7914945) with tilt (1.5729725e-13 4.4133629e-09 -1.3341426e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18138264 estimated absolute RMS force accuracy = 1.5830961e-05 estimated relative force accuracy = 1.0993994e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.049141401 -12.309818 603956.77 575730.35 605637.25 0.21947622 4311.9902 -0.47818801 -12.309818 603956.77 575730.35 605637.25 0.21947622 4311.9902 -0.47818801 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28554 ave 28554 max 28554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28554 Ave neighs/atom = 1427.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5339563e-06 -3.5271782e-06 -3.5337822e-06) to (6.7931962 6.7914945 6.7914945) with tilt (1.5729725e-13 4.4133629e-09 -1.3341426e-12) triclinic box = (-3.5339563e-06 -3.528062e-06 -3.5337822e-06) to (6.7931962 6.7931962 6.7914945) with tilt (1.5729725e-13 4.4133629e-09 -1.3341426e-12) triclinic box = (-3.5339563e-06 -3.528062e-06 -3.5346677e-06) to (6.7931962 6.7931962 6.7931962) with tilt (1.5729725e-13 4.4133629e-09 -1.3341426e-12) triclinic box = (-3.5339563e-06 -3.528062e-06 -3.5346677e-06) to (6.7931962 6.7931962 6.7931962) with tilt (1.5733667e-13 4.4133629e-09 -1.3341426e-12) triclinic box = (-3.5339563e-06 -3.528062e-06 -3.5346677e-06) to (6.7931962 6.7931962 6.7931962) with tilt (1.5733667e-13 4.4144687e-09 -1.3341426e-12) triclinic box = (-3.5339563e-06 -3.528062e-06 -3.5346677e-06) to (6.7931962 6.7931962 6.7931962) with tilt (1.5733667e-13 4.4144687e-09 -1.3344769e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18138005 estimated absolute RMS force accuracy = 1.5829934e-05 estimated relative force accuracy = 1.0993281e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.043662917 -12.308908 602624.48 574392.79 604300.34 0.21880412 4388.1114 -0.4858137 -12.308908 602624.48 574392.79 604300.34 0.21880412 4388.1114 -0.4858137 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28518 ave 28518 max 28518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28518 Ave neighs/atom = 1425.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5348416e-06 -3.528062e-06 -3.5346677e-06) to (6.7948979 6.7931962 6.7931962) with tilt (1.5733667e-13 4.4144687e-09 -1.3344769e-12) triclinic box = (-3.5348416e-06 -3.5289458e-06 -3.5346677e-06) to (6.7948979 6.7948979 6.7931962) with tilt (1.5733667e-13 4.4144687e-09 -1.3344769e-12) triclinic box = (-3.5348416e-06 -3.5289458e-06 -3.5355531e-06) to (6.7948979 6.7948979 6.7948979) with tilt (1.5733667e-13 4.4144687e-09 -1.3344769e-12) triclinic box = (-3.5348416e-06 -3.5289458e-06 -3.5355531e-06) to (6.7948979 6.7948979 6.7948979) with tilt (1.5737608e-13 4.4144687e-09 -1.3344769e-12) triclinic box = (-3.5348416e-06 -3.5289458e-06 -3.5355531e-06) to (6.7948979 6.7948979 6.7948979) with tilt (1.5737608e-13 4.4155745e-09 -1.3344769e-12) triclinic box = (-3.5348416e-06 -3.5289458e-06 -3.5355531e-06) to (6.7948979 6.7948979 6.7948979) with tilt (1.5737608e-13 4.4155745e-09 -1.3348112e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18137746 estimated absolute RMS force accuracy = 1.5828909e-05 estimated relative force accuracy = 1.0992569e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.038194377 -12.307995 601295.01 573058.98 602966.45 0.2298049 4464.2704 -0.50139306 -12.307995 601295.01 573058.98 602966.45 0.2298049 4464.2704 -0.50139306 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28510 ave 28510 max 28510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28510 Ave neighs/atom = 1425.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5357268e-06 -3.5289458e-06 -3.5355531e-06) to (6.7965996 6.7948979 6.7948979) with tilt (1.5737608e-13 4.4155745e-09 -1.3348112e-12) triclinic box = (-3.5357268e-06 -3.5298295e-06 -3.5355531e-06) to (6.7965996 6.7965996 6.7948979) with tilt (1.5737608e-13 4.4155745e-09 -1.3348112e-12) triclinic box = (-3.5357268e-06 -3.5298295e-06 -3.5364386e-06) to (6.7965996 6.7965996 6.7965996) with tilt (1.5737608e-13 4.4155745e-09 -1.3348112e-12) triclinic box = (-3.5357268e-06 -3.5298295e-06 -3.5364386e-06) to (6.7965996 6.7965996 6.7965996) with tilt (1.5741549e-13 4.4155745e-09 -1.3348112e-12) triclinic box = (-3.5357268e-06 -3.5298295e-06 -3.5364386e-06) to (6.7965996 6.7965996 6.7965996) with tilt (1.5741549e-13 4.4166804e-09 -1.3348112e-12) triclinic box = (-3.5357268e-06 -3.5298295e-06 -3.5364386e-06) to (6.7965996 6.7965996 6.7965996) with tilt (1.5741549e-13 4.4166804e-09 -1.3351455e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18137487 estimated absolute RMS force accuracy = 1.5827884e-05 estimated relative force accuracy = 1.0991857e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.032749944 -12.307087 599967.35 571725.71 601633.92 0.22211274 4539.828 -0.49415307 -12.307087 599967.35 571725.71 601633.92 0.22211274 4539.828 -0.49415307 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28502 ave 28502 max 28502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28502 Ave neighs/atom = 1425.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5366121e-06 -3.5298295e-06 -3.5364386e-06) to (6.7983013 6.7965996 6.7965996) with tilt (1.5741549e-13 4.4166804e-09 -1.3351455e-12) triclinic box = (-3.5366121e-06 -3.5307133e-06 -3.5364386e-06) to (6.7983013 6.7983013 6.7965996) with tilt (1.5741549e-13 4.4166804e-09 -1.3351455e-12) triclinic box = (-3.5366121e-06 -3.5307133e-06 -3.537324e-06) to (6.7983013 6.7983013 6.7983013) with tilt (1.5741549e-13 4.4166804e-09 -1.3351455e-12) triclinic box = (-3.5366121e-06 -3.5307133e-06 -3.537324e-06) to (6.7983013 6.7983013 6.7983013) with tilt (1.5745491e-13 4.4166804e-09 -1.3351455e-12) triclinic box = (-3.5366121e-06 -3.5307133e-06 -3.537324e-06) to (6.7983013 6.7983013 6.7983013) with tilt (1.5745491e-13 4.4177862e-09 -1.3351455e-12) triclinic box = (-3.5366121e-06 -3.5307133e-06 -3.537324e-06) to (6.7983013 6.7983013 6.7983013) with tilt (1.5745491e-13 4.4177862e-09 -1.3354797e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18137229 estimated absolute RMS force accuracy = 1.582686e-05 estimated relative force accuracy = 1.0991146e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.027314106 -12.306171 598643.24 570397.42 600305.6 0.23660937 4615.2519 -0.50666229 -12.306171 598643.24 570397.42 600305.6 0.23660937 4615.2519 -0.50666229 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28486 ave 28486 max 28486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28486 Ave neighs/atom = 1424.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5374973e-06 -3.5307133e-06 -3.537324e-06) to (6.800003 6.7983013 6.7983013) with tilt (1.5745491e-13 4.4177862e-09 -1.3354797e-12) triclinic box = (-3.5374973e-06 -3.5315971e-06 -3.537324e-06) to (6.800003 6.800003 6.7983013) with tilt (1.5745491e-13 4.4177862e-09 -1.3354797e-12) triclinic box = (-3.5374973e-06 -3.5315971e-06 -3.5382094e-06) to (6.800003 6.800003 6.800003) with tilt (1.5745491e-13 4.4177862e-09 -1.3354797e-12) triclinic box = (-3.5374973e-06 -3.5315971e-06 -3.5382094e-06) to (6.800003 6.800003 6.800003) with tilt (1.5749432e-13 4.4177862e-09 -1.3354797e-12) triclinic box = (-3.5374973e-06 -3.5315971e-06 -3.5382094e-06) to (6.800003 6.800003 6.800003) with tilt (1.5749432e-13 4.418892e-09 -1.3354797e-12) triclinic box = (-3.5374973e-06 -3.5315971e-06 -3.5382094e-06) to (6.800003 6.800003 6.800003) with tilt (1.5749432e-13 4.418892e-09 -1.335814e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813697 estimated absolute RMS force accuracy = 1.5825837e-05 estimated relative force accuracy = 1.0990435e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.021884708 -12.305252 597322.92 569070.68 598979.59 0.23379996 4691.1772 -0.50145582 -12.305252 597322.92 569070.68 598979.59 0.23379996 4691.1772 -0.50145582 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28474 ave 28474 max 28474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28474 Ave neighs/atom = 1423.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5383826e-06 -3.5315971e-06 -3.5382094e-06) to (6.8017047 6.800003 6.800003) with tilt (1.5749432e-13 4.418892e-09 -1.335814e-12) triclinic box = (-3.5383826e-06 -3.5324809e-06 -3.5382094e-06) to (6.8017047 6.8017047 6.800003) with tilt (1.5749432e-13 4.418892e-09 -1.335814e-12) triclinic box = (-3.5383826e-06 -3.5324809e-06 -3.5390949e-06) to (6.8017047 6.8017047 6.8017047) with tilt (1.5749432e-13 4.418892e-09 -1.335814e-12) triclinic box = (-3.5383826e-06 -3.5324809e-06 -3.5390949e-06) to (6.8017047 6.8017047 6.8017047) with tilt (1.5753373e-13 4.418892e-09 -1.335814e-12) triclinic box = (-3.5383826e-06 -3.5324809e-06 -3.5390949e-06) to (6.8017047 6.8017047 6.8017047) with tilt (1.5753373e-13 4.4199979e-09 -1.335814e-12) triclinic box = (-3.5383826e-06 -3.5324809e-06 -3.5390949e-06) to (6.8017047 6.8017047 6.8017047) with tilt (1.5753373e-13 4.4199979e-09 -1.3361483e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18136711 estimated absolute RMS force accuracy = 1.5824815e-05 estimated relative force accuracy = 1.0989726e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.016484959 -12.30433 596005.23 567747.79 597656.29 0.21310127 4765.7927 -0.49117435 -12.30433 596005.23 567747.79 597656.29 0.21310127 4765.7927 -0.49117435 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28452 ave 28452 max 28452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28452 Ave neighs/atom = 1422.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5392679e-06 -3.5324809e-06 -3.5390949e-06) to (6.8034064 6.8017047 6.8017047) with tilt (1.5753373e-13 4.4199979e-09 -1.3361483e-12) triclinic box = (-3.5392679e-06 -3.5333647e-06 -3.5390949e-06) to (6.8034064 6.8034064 6.8017047) with tilt (1.5753373e-13 4.4199979e-09 -1.3361483e-12) triclinic box = (-3.5392679e-06 -3.5333647e-06 -3.5399803e-06) to (6.8034064 6.8034064 6.8034064) with tilt (1.5753373e-13 4.4199979e-09 -1.3361483e-12) triclinic box = (-3.5392679e-06 -3.5333647e-06 -3.5399803e-06) to (6.8034064 6.8034064 6.8034064) with tilt (1.5757314e-13 4.4199979e-09 -1.3361483e-12) triclinic box = (-3.5392679e-06 -3.5333647e-06 -3.5399803e-06) to (6.8034064 6.8034064 6.8034064) with tilt (1.5757314e-13 4.4211037e-09 -1.3361483e-12) triclinic box = (-3.5392679e-06 -3.5333647e-06 -3.5399803e-06) to (6.8034064 6.8034064 6.8034064) with tilt (1.5757314e-13 4.4211037e-09 -1.3364826e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18136453 estimated absolute RMS force accuracy = 1.5823794e-05 estimated relative force accuracy = 1.0989017e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.011089229 -12.303408 594689.24 566427.38 596336.01 0.21942172 4840.6977 -0.54130064 -12.303408 594689.24 566427.38 596336.01 0.21942172 4840.6977 -0.54130064 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28444 ave 28444 max 28444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28444 Ave neighs/atom = 1422.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5401531e-06 -3.5333647e-06 -3.5399803e-06) to (6.8051081 6.8034064 6.8034064) with tilt (1.5757314e-13 4.4211037e-09 -1.3364826e-12) triclinic box = (-3.5401531e-06 -3.5342485e-06 -3.5399803e-06) to (6.8051081 6.8051081 6.8034064) with tilt (1.5757314e-13 4.4211037e-09 -1.3364826e-12) triclinic box = (-3.5401531e-06 -3.5342485e-06 -3.5408657e-06) to (6.8051081 6.8051081 6.8051081) with tilt (1.5757314e-13 4.4211037e-09 -1.3364826e-12) triclinic box = (-3.5401531e-06 -3.5342485e-06 -3.5408657e-06) to (6.8051081 6.8051081 6.8051081) with tilt (1.5761256e-13 4.4211037e-09 -1.3364826e-12) triclinic box = (-3.5401531e-06 -3.5342485e-06 -3.5408657e-06) to (6.8051081 6.8051081 6.8051081) with tilt (1.5761256e-13 4.4222095e-09 -1.3364826e-12) triclinic box = (-3.5401531e-06 -3.5342485e-06 -3.5408657e-06) to (6.8051081 6.8051081 6.8051081) with tilt (1.5761256e-13 4.4222095e-09 -1.3368169e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18136194 estimated absolute RMS force accuracy = 1.5822774e-05 estimated relative force accuracy = 1.0988308e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.0057063637 -12.302491 593374.18 565108.99 595019.96 0.23914774 4914.6758 -0.52131776 -12.302491 593374.18 565108.99 595019.96 0.23914774 4914.6758 -0.52131776 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28428 ave 28428 max 28428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28428 Ave neighs/atom = 1421.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5410384e-06 -3.5342485e-06 -3.5408657e-06) to (6.8068098 6.8051081 6.8051081) with tilt (1.5761256e-13 4.4222095e-09 -1.3368169e-12) triclinic box = (-3.5410384e-06 -3.5351322e-06 -3.5408657e-06) to (6.8068098 6.8068098 6.8051081) with tilt (1.5761256e-13 4.4222095e-09 -1.3368169e-12) triclinic box = (-3.5410384e-06 -3.5351322e-06 -3.5417512e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.5761256e-13 4.4222095e-09 -1.3368169e-12) triclinic box = (-3.5410384e-06 -3.5351322e-06 -3.5417512e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.5765197e-13 4.4222095e-09 -1.3368169e-12) triclinic box = (-3.5410384e-06 -3.5351322e-06 -3.5417512e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.5765197e-13 4.4233153e-09 -1.3368169e-12) triclinic box = (-3.5410384e-06 -3.5351322e-06 -3.5417512e-06) to (6.8068098 6.8068098 6.8068098) with tilt (1.5765197e-13 4.4233153e-09 -1.3371512e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135935 estimated absolute RMS force accuracy = 1.5821755e-05 estimated relative force accuracy = 1.09876e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.0023076727 -12.301553 592065.74 563795.56 593705.32 0.22581675 4988.8676 -0.50835466 -12.301553 592065.74 563795.56 593705.32 0.22581675 4988.8676 -0.50835466 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28428 ave 28428 max 28428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28428 Ave neighs/atom = 1421.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5419236e-06 -3.5351322e-06 -3.5417512e-06) to (6.8085115 6.8068098 6.8068098) with tilt (1.5765197e-13 4.4233153e-09 -1.3371512e-12) triclinic box = (-3.5419236e-06 -3.536016e-06 -3.5417512e-06) to (6.8085115 6.8085115 6.8068098) with tilt (1.5765197e-13 4.4233153e-09 -1.3371512e-12) triclinic box = (-3.5419236e-06 -3.536016e-06 -3.5426366e-06) to (6.8085115 6.8085115 6.8085115) with tilt (1.5765197e-13 4.4233153e-09 -1.3371512e-12) triclinic box = (-3.5419236e-06 -3.536016e-06 -3.5426366e-06) to (6.8085115 6.8085115 6.8085115) with tilt (1.5769138e-13 4.4233153e-09 -1.3371512e-12) triclinic box = (-3.5419236e-06 -3.536016e-06 -3.5426366e-06) to (6.8085115 6.8085115 6.8085115) with tilt (1.5769138e-13 4.4244212e-09 -1.3371512e-12) triclinic box = (-3.5419236e-06 -3.536016e-06 -3.5426366e-06) to (6.8085115 6.8085115 6.8085115) with tilt (1.5769138e-13 4.4244212e-09 -1.3374855e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135677 estimated absolute RMS force accuracy = 1.5820736e-05 estimated relative force accuracy = 1.0986893e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.0070566908 -12.300627 590758.4 562483.36 592393.2 0.23854745 5062.6436 -0.50374995 -12.300627 590758.4 562483.36 592393.2 0.23854745 5062.6436 -0.50374995 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28416 ave 28416 max 28416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28416 Ave neighs/atom = 1420.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5428089e-06 -3.536016e-06 -3.5426366e-06) to (6.8102132 6.8085115 6.8085115) with tilt (1.5769138e-13 4.4244212e-09 -1.3374855e-12) triclinic box = (-3.5428089e-06 -3.5368998e-06 -3.5426366e-06) to (6.8102132 6.8102132 6.8085115) with tilt (1.5769138e-13 4.4244212e-09 -1.3374855e-12) triclinic box = (-3.5428089e-06 -3.5368998e-06 -3.5435221e-06) to (6.8102132 6.8102132 6.8102132) with tilt (1.5769138e-13 4.4244212e-09 -1.3374855e-12) triclinic box = (-3.5428089e-06 -3.5368998e-06 -3.5435221e-06) to (6.8102132 6.8102132 6.8102132) with tilt (1.577308e-13 4.4244212e-09 -1.3374855e-12) triclinic box = (-3.5428089e-06 -3.5368998e-06 -3.5435221e-06) to (6.8102132 6.8102132 6.8102132) with tilt (1.577308e-13 4.425527e-09 -1.3374855e-12) triclinic box = (-3.5428089e-06 -3.5368998e-06 -3.5435221e-06) to (6.8102132 6.8102132 6.8102132) with tilt (1.577308e-13 4.425527e-09 -1.3378198e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135419 estimated absolute RMS force accuracy = 1.5819719e-05 estimated relative force accuracy = 1.0986187e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.012509165 -12.299703 589454.39 561173.74 591083.19 0.21702209 5136.2888 -0.51106905 -12.299703 589454.39 561173.74 591083.19 0.21702209 5136.2888 -0.51106905 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28382 ave 28382 max 28382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28382 Ave neighs/atom = 1419.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5436942e-06 -3.5368998e-06 -3.5435221e-06) to (6.8119149 6.8102132 6.8102132) with tilt (1.577308e-13 4.425527e-09 -1.3378198e-12) triclinic box = (-3.5436942e-06 -3.5377836e-06 -3.5435221e-06) to (6.8119149 6.8119149 6.8102132) with tilt (1.577308e-13 4.425527e-09 -1.3378198e-12) triclinic box = (-3.5436942e-06 -3.5377836e-06 -3.5444075e-06) to (6.8119149 6.8119149 6.8119149) with tilt (1.577308e-13 4.425527e-09 -1.3378198e-12) triclinic box = (-3.5436942e-06 -3.5377836e-06 -3.5444075e-06) to (6.8119149 6.8119149 6.8119149) with tilt (1.5777021e-13 4.425527e-09 -1.3378198e-12) triclinic box = (-3.5436942e-06 -3.5377836e-06 -3.5444075e-06) to (6.8119149 6.8119149 6.8119149) with tilt (1.5777021e-13 4.4266328e-09 -1.3378198e-12) triclinic box = (-3.5436942e-06 -3.5377836e-06 -3.5444075e-06) to (6.8119149 6.8119149 6.8119149) with tilt (1.5777021e-13 4.4266328e-09 -1.3381541e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813516 estimated absolute RMS force accuracy = 1.5818703e-05 estimated relative force accuracy = 1.0985481e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.017933173 -12.298761 588152.88 559868.78 589776.42 0.19953389 5209.5885 -0.51358486 -12.298761 588152.88 559868.78 589776.42 0.19953389 5209.5885 -0.51358486 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28374 ave 28374 max 28374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28374 Ave neighs/atom = 1418.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5445794e-06 -3.5377836e-06 -3.5444075e-06) to (6.8136166 6.8119149 6.8119149) with tilt (1.5777021e-13 4.4266328e-09 -1.3381541e-12) triclinic box = (-3.5445794e-06 -3.5386674e-06 -3.5444075e-06) to (6.8136166 6.8136166 6.8119149) with tilt (1.5777021e-13 4.4266328e-09 -1.3381541e-12) triclinic box = (-3.5445794e-06 -3.5386674e-06 -3.5452929e-06) to (6.8136166 6.8136166 6.8136166) with tilt (1.5777021e-13 4.4266328e-09 -1.3381541e-12) triclinic box = (-3.5445794e-06 -3.5386674e-06 -3.5452929e-06) to (6.8136166 6.8136166 6.8136166) with tilt (1.5780962e-13 4.4266328e-09 -1.3381541e-12) triclinic box = (-3.5445794e-06 -3.5386674e-06 -3.5452929e-06) to (6.8136166 6.8136166 6.8136166) with tilt (1.5780962e-13 4.4277387e-09 -1.3381541e-12) triclinic box = (-3.5445794e-06 -3.5386674e-06 -3.5452929e-06) to (6.8136166 6.8136166 6.8136166) with tilt (1.5780962e-13 4.4277387e-09 -1.3384883e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18134902 estimated absolute RMS force accuracy = 1.5817688e-05 estimated relative force accuracy = 1.0984776e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.023355966 -12.297821 586853.88 558565.54 588473.14 0.24176055 5282.9587 -0.51345433 -12.297821 586853.88 558565.54 588473.14 0.24176055 5282.9587 -0.51345433 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28374 ave 28374 max 28374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28374 Ave neighs/atom = 1418.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5454647e-06 -3.5386674e-06 -3.5452929e-06) to (6.8153183 6.8136166 6.8136166) with tilt (1.5780962e-13 4.4277387e-09 -1.3384883e-12) triclinic box = (-3.5454647e-06 -3.5395511e-06 -3.5452929e-06) to (6.8153183 6.8153183 6.8136166) with tilt (1.5780962e-13 4.4277387e-09 -1.3384883e-12) triclinic box = (-3.5454647e-06 -3.5395511e-06 -3.5461784e-06) to (6.8153183 6.8153183 6.8153183) with tilt (1.5780962e-13 4.4277387e-09 -1.3384883e-12) triclinic box = (-3.5454647e-06 -3.5395511e-06 -3.5461784e-06) to (6.8153183 6.8153183 6.8153183) with tilt (1.5784904e-13 4.4277387e-09 -1.3384883e-12) triclinic box = (-3.5454647e-06 -3.5395511e-06 -3.5461784e-06) to (6.8153183 6.8153183 6.8153183) with tilt (1.5784904e-13 4.4288445e-09 -1.3384883e-12) triclinic box = (-3.5454647e-06 -3.5395511e-06 -3.5461784e-06) to (6.8153183 6.8153183 6.8153183) with tilt (1.5784904e-13 4.4288445e-09 -1.3388226e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18134644 estimated absolute RMS force accuracy = 1.5816673e-05 estimated relative force accuracy = 1.0984072e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.028762268 -12.296887 585557.52 557264.86 587172.3 0.22516558 5356.359 -0.49369945 -12.296887 585557.52 557264.86 587172.3 0.22516558 5356.359 -0.49369945 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28370 ave 28370 max 28370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28370 Ave neighs/atom = 1418.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5463499e-06 -3.5395511e-06 -3.5461784e-06) to (6.81702 6.8153183 6.8153183) with tilt (1.5784904e-13 4.4288445e-09 -1.3388226e-12) triclinic box = (-3.5463499e-06 -3.5404349e-06 -3.5461784e-06) to (6.81702 6.81702 6.8153183) with tilt (1.5784904e-13 4.4288445e-09 -1.3388226e-12) triclinic box = (-3.5463499e-06 -3.5404349e-06 -3.5470638e-06) to (6.81702 6.81702 6.81702) with tilt (1.5784904e-13 4.4288445e-09 -1.3388226e-12) triclinic box = (-3.5463499e-06 -3.5404349e-06 -3.5470638e-06) to (6.81702 6.81702 6.81702) with tilt (1.5788845e-13 4.4288445e-09 -1.3388226e-12) triclinic box = (-3.5463499e-06 -3.5404349e-06 -3.5470638e-06) to (6.81702 6.81702 6.81702) with tilt (1.5788845e-13 4.4299503e-09 -1.3388226e-12) triclinic box = (-3.5463499e-06 -3.5404349e-06 -3.5470638e-06) to (6.81702 6.81702 6.81702) with tilt (1.5788845e-13 4.4299503e-09 -1.3391569e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18134386 estimated absolute RMS force accuracy = 1.581566e-05 estimated relative force accuracy = 1.0983368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.034137213 -12.295944 584263.37 555967.81 585872.21 0.22416991 5428.4175 -0.52846684 -12.295944 584263.37 555967.81 585872.21 0.22416991 5428.4175 -0.52846684 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28362 ave 28362 max 28362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28362 Ave neighs/atom = 1418.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5472352e-06 -3.5404349e-06 -3.5470638e-06) to (6.8187217 6.81702 6.81702) with tilt (1.5788845e-13 4.4299503e-09 -1.3391569e-12) triclinic box = (-3.5472352e-06 -3.5413187e-06 -3.5470638e-06) to (6.8187217 6.8187217 6.81702) with tilt (1.5788845e-13 4.4299503e-09 -1.3391569e-12) triclinic box = (-3.5472352e-06 -3.5413187e-06 -3.5479493e-06) to (6.8187217 6.8187217 6.8187217) with tilt (1.5788845e-13 4.4299503e-09 -1.3391569e-12) triclinic box = (-3.5472352e-06 -3.5413187e-06 -3.5479493e-06) to (6.8187217 6.8187217 6.8187217) with tilt (1.5792786e-13 4.4299503e-09 -1.3391569e-12) triclinic box = (-3.5472352e-06 -3.5413187e-06 -3.5479493e-06) to (6.8187217 6.8187217 6.8187217) with tilt (1.5792786e-13 4.4310562e-09 -1.3391569e-12) triclinic box = (-3.5472352e-06 -3.5413187e-06 -3.5479493e-06) to (6.8187217 6.8187217 6.8187217) with tilt (1.5792786e-13 4.4310562e-09 -1.3394912e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18134128 estimated absolute RMS force accuracy = 1.5814647e-05 estimated relative force accuracy = 1.0982665e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.039522335 -12.295001 582969.93 554673.25 584576.56 0.25179573 5500.6956 -0.51814621 -12.295001 582969.93 554673.25 584576.56 0.25179573 5500.6956 -0.51814621 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28346 ave 28346 max 28346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28346 Ave neighs/atom = 1417.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5481205e-06 -3.5413187e-06 -3.5479493e-06) to (6.8204234 6.8187217 6.8187217) with tilt (1.5792786e-13 4.4310562e-09 -1.3394912e-12) triclinic box = (-3.5481205e-06 -3.5422025e-06 -3.5479493e-06) to (6.8204234 6.8204234 6.8187217) with tilt (1.5792786e-13 4.4310562e-09 -1.3394912e-12) triclinic box = (-3.5481205e-06 -3.5422025e-06 -3.5488347e-06) to (6.8204234 6.8204234 6.8204234) with tilt (1.5792786e-13 4.4310562e-09 -1.3394912e-12) triclinic box = (-3.5481205e-06 -3.5422025e-06 -3.5488347e-06) to (6.8204234 6.8204234 6.8204234) with tilt (1.5796727e-13 4.4310562e-09 -1.3394912e-12) triclinic box = (-3.5481205e-06 -3.5422025e-06 -3.5488347e-06) to (6.8204234 6.8204234 6.8204234) with tilt (1.5796727e-13 4.432162e-09 -1.3394912e-12) triclinic box = (-3.5481205e-06 -3.5422025e-06 -3.5488347e-06) to (6.8204234 6.8204234 6.8204234) with tilt (1.5796727e-13 4.432162e-09 -1.3398255e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813387 estimated absolute RMS force accuracy = 1.5813636e-05 estimated relative force accuracy = 1.0981962e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.044887378 -12.294053 581684 553381.69 583285.63 0.2427253 5573.6519 -0.53916372 -12.294053 581684 553381.69 583285.63 0.2427253 5573.6519 -0.53916372 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28338 ave 28338 max 28338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28338 Ave neighs/atom = 1416.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5490057e-06 -3.5422025e-06 -3.5488347e-06) to (6.8221251 6.8204234 6.8204234) with tilt (1.5796727e-13 4.432162e-09 -1.3398255e-12) triclinic box = (-3.5490057e-06 -3.5430863e-06 -3.5488347e-06) to (6.8221251 6.8221251 6.8204234) with tilt (1.5796727e-13 4.432162e-09 -1.3398255e-12) triclinic box = (-3.5490057e-06 -3.5430863e-06 -3.5497201e-06) to (6.8221251 6.8221251 6.8221251) with tilt (1.5796727e-13 4.432162e-09 -1.3398255e-12) triclinic box = (-3.5490057e-06 -3.5430863e-06 -3.5497201e-06) to (6.8221251 6.8221251 6.8221251) with tilt (1.5800669e-13 4.432162e-09 -1.3398255e-12) triclinic box = (-3.5490057e-06 -3.5430863e-06 -3.5497201e-06) to (6.8221251 6.8221251 6.8221251) with tilt (1.5800669e-13 4.4332678e-09 -1.3398255e-12) triclinic box = (-3.5490057e-06 -3.5430863e-06 -3.5497201e-06) to (6.8221251 6.8221251 6.8221251) with tilt (1.5800669e-13 4.4332678e-09 -1.3401598e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18133612 estimated absolute RMS force accuracy = 1.5812625e-05 estimated relative force accuracy = 1.098126e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.050223442 -12.293106 580398.21 552092.72 581994.44 0.25019144 5645.6418 -0.53978133 -12.293106 580398.21 552092.72 581994.44 0.25019144 5645.6418 -0.53978133 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28338 ave 28338 max 28338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28338 Ave neighs/atom = 1416.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.549891e-06 -3.5430863e-06 -3.5497201e-06) to (6.8238268 6.8221251 6.8221251) with tilt (1.5800669e-13 4.4332678e-09 -1.3401598e-12) triclinic box = (-3.549891e-06 -3.5439701e-06 -3.5497201e-06) to (6.8238268 6.8238268 6.8221251) with tilt (1.5800669e-13 4.4332678e-09 -1.3401598e-12) triclinic box = (-3.549891e-06 -3.5439701e-06 -3.5506056e-06) to (6.8238268 6.8238268 6.8238268) with tilt (1.5800669e-13 4.4332678e-09 -1.3401598e-12) triclinic box = (-3.549891e-06 -3.5439701e-06 -3.5506056e-06) to (6.8238268 6.8238268 6.8238268) with tilt (1.580461e-13 4.4332678e-09 -1.3401598e-12) triclinic box = (-3.549891e-06 -3.5439701e-06 -3.5506056e-06) to (6.8238268 6.8238268 6.8238268) with tilt (1.580461e-13 4.4343736e-09 -1.3401598e-12) triclinic box = (-3.549891e-06 -3.5439701e-06 -3.5506056e-06) to (6.8238268 6.8238268 6.8238268) with tilt (1.580461e-13 4.4343736e-09 -1.3404941e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18133354 estimated absolute RMS force accuracy = 1.5811616e-05 estimated relative force accuracy = 1.0980559e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.055552622 -12.292158 579115.81 550806.81 580708.54 0.20915135 5718.482 -0.5365933 -12.292158 579115.81 550806.81 580708.54 0.20915135 5718.482 -0.5365933 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28338 ave 28338 max 28338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28338 Ave neighs/atom = 1416.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5507762e-06 -3.5439701e-06 -3.5506056e-06) to (6.8255285 6.8238268 6.8238268) with tilt (1.580461e-13 4.4343736e-09 -1.3404941e-12) triclinic box = (-3.5507762e-06 -3.5448538e-06 -3.5506056e-06) to (6.8255285 6.8255285 6.8238268) with tilt (1.580461e-13 4.4343736e-09 -1.3404941e-12) triclinic box = (-3.5507762e-06 -3.5448538e-06 -3.551491e-06) to (6.8255285 6.8255285 6.8255285) with tilt (1.580461e-13 4.4343736e-09 -1.3404941e-12) triclinic box = (-3.5507762e-06 -3.5448538e-06 -3.551491e-06) to (6.8255285 6.8255285 6.8255285) with tilt (1.5808551e-13 4.4343736e-09 -1.3404941e-12) triclinic box = (-3.5507762e-06 -3.5448538e-06 -3.551491e-06) to (6.8255285 6.8255285 6.8255285) with tilt (1.5808551e-13 4.4354795e-09 -1.3404941e-12) triclinic box = (-3.5507762e-06 -3.5448538e-06 -3.551491e-06) to (6.8255285 6.8255285 6.8255285) with tilt (1.5808551e-13 4.4354795e-09 -1.3408284e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18133096 estimated absolute RMS force accuracy = 1.5810607e-05 estimated relative force accuracy = 1.0979859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.06087292 -12.291198 577836.63 549523.93 579425.14 0.23096612 5789.4829 -0.53561768 -12.291198 577836.63 549523.93 579425.14 0.23096612 5789.4829 -0.53561768 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28326 ave 28326 max 28326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28326 Ave neighs/atom = 1416.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5516615e-06 -3.5448538e-06 -3.551491e-06) to (6.8272302 6.8255285 6.8255285) with tilt (1.5808551e-13 4.4354795e-09 -1.3408284e-12) triclinic box = (-3.5516615e-06 -3.5457376e-06 -3.551491e-06) to (6.8272302 6.8272302 6.8255285) with tilt (1.5808551e-13 4.4354795e-09 -1.3408284e-12) triclinic box = (-3.5516615e-06 -3.5457376e-06 -3.5523764e-06) to (6.8272302 6.8272302 6.8272302) with tilt (1.5808551e-13 4.4354795e-09 -1.3408284e-12) triclinic box = (-3.5516615e-06 -3.5457376e-06 -3.5523764e-06) to (6.8272302 6.8272302 6.8272302) with tilt (1.5812493e-13 4.4354795e-09 -1.3408284e-12) triclinic box = (-3.5516615e-06 -3.5457376e-06 -3.5523764e-06) to (6.8272302 6.8272302 6.8272302) with tilt (1.5812493e-13 4.4365853e-09 -1.3408284e-12) triclinic box = (-3.5516615e-06 -3.5457376e-06 -3.5523764e-06) to (6.8272302 6.8272302 6.8272302) with tilt (1.5812493e-13 4.4365853e-09 -1.3411626e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18132838 estimated absolute RMS force accuracy = 1.5809599e-05 estimated relative force accuracy = 1.0979159e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.06617244 -12.290243 576559.18 548242.3 578142.49 0.23303721 5860.3773 -0.51890231 -12.290243 576559.18 548242.3 578142.49 0.23303721 5860.3773 -0.51890231 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28306 ave 28306 max 28306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28306 Ave neighs/atom = 1415.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5525468e-06 -3.5457376e-06 -3.5523764e-06) to (6.8289319 6.8272302 6.8272302) with tilt (1.5812493e-13 4.4365853e-09 -1.3411626e-12) triclinic box = (-3.5525468e-06 -3.5466214e-06 -3.5523764e-06) to (6.8289319 6.8289319 6.8272302) with tilt (1.5812493e-13 4.4365853e-09 -1.3411626e-12) triclinic box = (-3.5525468e-06 -3.5466214e-06 -3.5532619e-06) to (6.8289319 6.8289319 6.8289319) with tilt (1.5812493e-13 4.4365853e-09 -1.3411626e-12) triclinic box = (-3.5525468e-06 -3.5466214e-06 -3.5532619e-06) to (6.8289319 6.8289319 6.8289319) with tilt (1.5816434e-13 4.4365853e-09 -1.3411626e-12) triclinic box = (-3.5525468e-06 -3.5466214e-06 -3.5532619e-06) to (6.8289319 6.8289319 6.8289319) with tilt (1.5816434e-13 4.4376911e-09 -1.3411626e-12) triclinic box = (-3.5525468e-06 -3.5466214e-06 -3.5532619e-06) to (6.8289319 6.8289319 6.8289319) with tilt (1.5816434e-13 4.4376911e-09 -1.3414969e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18132581 estimated absolute RMS force accuracy = 1.5808592e-05 estimated relative force accuracy = 1.097846e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.071452648 -12.289289 575284.2 546965.03 576863.7 0.24796707 5932.1559 -0.52311884 -12.289289 575284.2 546965.03 576863.7 0.24796707 5932.1559 -0.52311884 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28300 ave 28300 max 28300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28300 Ave neighs/atom = 1415 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.553432e-06 -3.5466214e-06 -3.5532619e-06) to (6.8306336 6.8289319 6.8289319) with tilt (1.5816434e-13 4.4376911e-09 -1.3414969e-12) triclinic box = (-3.553432e-06 -3.5475052e-06 -3.5532619e-06) to (6.8306336 6.8306336 6.8289319) with tilt (1.5816434e-13 4.4376911e-09 -1.3414969e-12) triclinic box = (-3.553432e-06 -3.5475052e-06 -3.5541473e-06) to (6.8306336 6.8306336 6.8306336) with tilt (1.5816434e-13 4.4376911e-09 -1.3414969e-12) triclinic box = (-3.553432e-06 -3.5475052e-06 -3.5541473e-06) to (6.8306336 6.8306336 6.8306336) with tilt (1.5820375e-13 4.4376911e-09 -1.3414969e-12) triclinic box = (-3.553432e-06 -3.5475052e-06 -3.5541473e-06) to (6.8306336 6.8306336 6.8306336) with tilt (1.5820375e-13 4.438797e-09 -1.3414969e-12) triclinic box = (-3.553432e-06 -3.5475052e-06 -3.5541473e-06) to (6.8306336 6.8306336 6.8306336) with tilt (1.5820375e-13 4.438797e-09 -1.3418312e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18132323 estimated absolute RMS force accuracy = 1.5807586e-05 estimated relative force accuracy = 1.0977761e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.076735063 -12.288322 574013.62 545690.54 575589.01 0.2286956 6003.5648 -0.55165641 -12.288322 574013.62 545690.54 575589.01 0.2286956 6003.5648 -0.55165641 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28290 ave 28290 max 28290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28290 Ave neighs/atom = 1414.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5543173e-06 -3.5475052e-06 -3.5541473e-06) to (6.8323353 6.8306336 6.8306336) with tilt (1.5820375e-13 4.438797e-09 -1.3418312e-12) triclinic box = (-3.5543173e-06 -3.548389e-06 -3.5541473e-06) to (6.8323353 6.8323353 6.8306336) with tilt (1.5820375e-13 4.438797e-09 -1.3418312e-12) triclinic box = (-3.5543173e-06 -3.548389e-06 -3.5550328e-06) to (6.8323353 6.8323353 6.8323353) with tilt (1.5820375e-13 4.438797e-09 -1.3418312e-12) triclinic box = (-3.5543173e-06 -3.548389e-06 -3.5550328e-06) to (6.8323353 6.8323353 6.8323353) with tilt (1.5824317e-13 4.438797e-09 -1.3418312e-12) triclinic box = (-3.5543173e-06 -3.548389e-06 -3.5550328e-06) to (6.8323353 6.8323353 6.8323353) with tilt (1.5824317e-13 4.4399028e-09 -1.3418312e-12) triclinic box = (-3.5543173e-06 -3.548389e-06 -3.5550328e-06) to (6.8323353 6.8323353 6.8323353) with tilt (1.5824317e-13 4.4399028e-09 -1.3421655e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18132065 estimated absolute RMS force accuracy = 1.5806581e-05 estimated relative force accuracy = 1.0977063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.081990355 -12.287363 572744.52 544417.89 574315 0.21847164 6074.5041 -0.49503761 -12.287363 572744.52 544417.89 574315 0.21847164 6074.5041 -0.49503761 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28282 ave 28282 max 28282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28282 Ave neighs/atom = 1414.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5552025e-06 -3.548389e-06 -3.5550328e-06) to (6.834037 6.8323353 6.8323353) with tilt (1.5824317e-13 4.4399028e-09 -1.3421655e-12) triclinic box = (-3.5552025e-06 -3.5492728e-06 -3.5550328e-06) to (6.834037 6.834037 6.8323353) with tilt (1.5824317e-13 4.4399028e-09 -1.3421655e-12) triclinic box = (-3.5552025e-06 -3.5492728e-06 -3.5559182e-06) to (6.834037 6.834037 6.834037) with tilt (1.5824317e-13 4.4399028e-09 -1.3421655e-12) triclinic box = (-3.5552025e-06 -3.5492728e-06 -3.5559182e-06) to (6.834037 6.834037 6.834037) with tilt (1.5828258e-13 4.4399028e-09 -1.3421655e-12) triclinic box = (-3.5552025e-06 -3.5492728e-06 -3.5559182e-06) to (6.834037 6.834037 6.834037) with tilt (1.5828258e-13 4.4410086e-09 -1.3421655e-12) triclinic box = (-3.5552025e-06 -3.5492728e-06 -3.5559182e-06) to (6.834037 6.834037 6.834037) with tilt (1.5828258e-13 4.4410086e-09 -1.3424998e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18131808 estimated absolute RMS force accuracy = 1.5805577e-05 estimated relative force accuracy = 1.0976366e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.087229455 -12.286396 571478.59 543149.37 573044.25 0.23729616 6145.0572 -0.55093692 -12.286396 571478.59 543149.37 573044.25 0.23729616 6145.0572 -0.55093692 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28264 ave 28264 max 28264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28264 Ave neighs/atom = 1413.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5560878e-06 -3.5492728e-06 -3.5559182e-06) to (6.8357387 6.834037 6.834037) with tilt (1.5828258e-13 4.4410086e-09 -1.3424998e-12) triclinic box = (-3.5560878e-06 -3.5501565e-06 -3.5559182e-06) to (6.8357387 6.8357387 6.834037) with tilt (1.5828258e-13 4.4410086e-09 -1.3424998e-12) triclinic box = (-3.5560878e-06 -3.5501565e-06 -3.5568036e-06) to (6.8357387 6.8357387 6.8357387) with tilt (1.5828258e-13 4.4410086e-09 -1.3424998e-12) triclinic box = (-3.5560878e-06 -3.5501565e-06 -3.5568036e-06) to (6.8357387 6.8357387 6.8357387) with tilt (1.5832199e-13 4.4410086e-09 -1.3424998e-12) triclinic box = (-3.5560878e-06 -3.5501565e-06 -3.5568036e-06) to (6.8357387 6.8357387 6.8357387) with tilt (1.5832199e-13 4.4421144e-09 -1.3424998e-12) triclinic box = (-3.5560878e-06 -3.5501565e-06 -3.5568036e-06) to (6.8357387 6.8357387 6.8357387) with tilt (1.5832199e-13 4.4421144e-09 -1.3428341e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813155 estimated absolute RMS force accuracy = 1.5804574e-05 estimated relative force accuracy = 1.0975669e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.092467451 -12.285428 570215.11 541883 571776.45 0.21644384 6215.5594 -0.50396886 -12.285428 570215.11 541883 571776.45 0.21644384 6215.5594 -0.50396886 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28256 ave 28256 max 28256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28256 Ave neighs/atom = 1412.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5569731e-06 -3.5501565e-06 -3.5568036e-06) to (6.8374404 6.8357387 6.8357387) with tilt (1.5832199e-13 4.4421144e-09 -1.3428341e-12) triclinic box = (-3.5569731e-06 -3.5510403e-06 -3.5568036e-06) to (6.8374404 6.8374404 6.8357387) with tilt (1.5832199e-13 4.4421144e-09 -1.3428341e-12) triclinic box = (-3.5569731e-06 -3.5510403e-06 -3.5576891e-06) to (6.8374404 6.8374404 6.8374404) with tilt (1.5832199e-13 4.4421144e-09 -1.3428341e-12) triclinic box = (-3.5569731e-06 -3.5510403e-06 -3.5576891e-06) to (6.8374404 6.8374404 6.8374404) with tilt (1.583614e-13 4.4421144e-09 -1.3428341e-12) triclinic box = (-3.5569731e-06 -3.5510403e-06 -3.5576891e-06) to (6.8374404 6.8374404 6.8374404) with tilt (1.583614e-13 4.4432203e-09 -1.3428341e-12) triclinic box = (-3.5569731e-06 -3.5510403e-06 -3.5576891e-06) to (6.8374404 6.8374404 6.8374404) with tilt (1.583614e-13 4.4432203e-09 -1.3431684e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18131293 estimated absolute RMS force accuracy = 1.5803572e-05 estimated relative force accuracy = 1.0974974e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.097680902 -12.284461 568954.7 540618.94 570508.84 0.25772626 6285.1863 -0.53934477 -12.284461 568954.7 540618.94 570508.84 0.25772626 6285.1863 -0.53934477 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28232 ave 28232 max 28232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28232 Ave neighs/atom = 1411.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5578583e-06 -3.5510403e-06 -3.5576891e-06) to (6.8391421 6.8374404 6.8374404) with tilt (1.583614e-13 4.4432203e-09 -1.3431684e-12) triclinic box = (-3.5578583e-06 -3.5519241e-06 -3.5576891e-06) to (6.8391421 6.8391421 6.8374404) with tilt (1.583614e-13 4.4432203e-09 -1.3431684e-12) triclinic box = (-3.5578583e-06 -3.5519241e-06 -3.5585745e-06) to (6.8391421 6.8391421 6.8391421) with tilt (1.583614e-13 4.4432203e-09 -1.3431684e-12) triclinic box = (-3.5578583e-06 -3.5519241e-06 -3.5585745e-06) to (6.8391421 6.8391421 6.8391421) with tilt (1.5840082e-13 4.4432203e-09 -1.3431684e-12) triclinic box = (-3.5578583e-06 -3.5519241e-06 -3.5585745e-06) to (6.8391421 6.8391421 6.8391421) with tilt (1.5840082e-13 4.4443261e-09 -1.3431684e-12) triclinic box = (-3.5578583e-06 -3.5519241e-06 -3.5585745e-06) to (6.8391421 6.8391421 6.8391421) with tilt (1.5840082e-13 4.4443261e-09 -1.3435027e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18131036 estimated absolute RMS force accuracy = 1.5802571e-05 estimated relative force accuracy = 1.0974278e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.10287775 -12.283483 567697.7 539359.08 569246.96 0.22541522 6355.2377 -0.52828001 -12.283483 567697.7 539359.08 569246.96 0.22541522 6355.2377 -0.52828001 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28224 ave 28224 max 28224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28224 Ave neighs/atom = 1411.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5587436e-06 -3.5519241e-06 -3.5585745e-06) to (6.8408438 6.8391421 6.8391421) with tilt (1.5840082e-13 4.4443261e-09 -1.3435027e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5585745e-06) to (6.8408438 6.8408438 6.8391421) with tilt (1.5840082e-13 4.4443261e-09 -1.3435027e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5840082e-13 4.4443261e-09 -1.3435027e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4443261e-09 -1.3435027e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4454319e-09 -1.3435027e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4454319e-09 -1.3438369e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130778 estimated absolute RMS force accuracy = 1.5801571e-05 estimated relative force accuracy = 1.0973584e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2594 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0.1080753 -12.282511 566442.21 538100.71 567986.46 0.24339975 6425.3554 -0.54372928 -12.282511 566442.21 538100.71 567986.46 0.24339975 6425.3554 -0.54372928 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28216 ave 28216 max 28216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28216 Ave neighs/atom = 1410.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 557509.79303585679736 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4454319e-09 -1.3438369e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4454319e-09 -1.3438369e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4454319e-09 -1.3438369e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4454319e-09 -1.3438369e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4454319e-09 -1.3438369e-12) triclinic box = (-3.5587436e-06 -3.5528079e-06 -3.5594599e-06) to (6.8408438 6.8408438 6.8408438) with tilt (1.5844023e-13 4.4454319e-09 -1.3438369e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130778 estimated absolute RMS force accuracy = 1.5801571e-05 estimated relative force accuracy = 1.0973584e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2594 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2594 0 -12.282511 566442.21 538100.71 567986.46 0.24339975 6425.3554 -0.54372928 -12.282511 566442.21 538100.71 567986.46 0.24339975 6425.3554 -0.54372928 2597 0 -12.282511 566442.02 538100.56 567986.21 0.24096354 6425.3512 -0.56242291 -12.282511 566442.02 538100.56 567986.21 0.24096354 6425.3512 -0.56242291 Loop time of 0.049702 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.282510654492 -12.2825112711811 -12.2825112711811 Force two-norm initial, final = 193.00734 193.00728 Force max component initial, final = 113.48991 113.48987 Final line search alpha, max atom move = 3.3612668e-12 3.8146973e-10 Iterations, force evaluations = 3 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0425 | 0.0425 | 0.0425 | 0.0 | 85.51 Bond | 1.4504e-05 | 1.4504e-05 | 1.4504e-05 | 0.0 | 0.03 Kspace | 0.00024263 | 0.00024263 | 0.00024263 | 0.0 | 0.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028932 | 0.0028932 | 0.0028932 | 0.0 | 5.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.115e-06 | 9.115e-06 | 9.115e-06 | 0.0 | 0.02 Other | | 0.004042 | | | 8.13 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28216 ave 28216 max 28216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28216 Ave neighs/atom = 1410.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130778 estimated absolute RMS force accuracy = 1.5801571e-05 estimated relative force accuracy = 1.0973584e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2597 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2597 0.10807557 -12.282511 566441.78 538100.56 567986.12 0.24048292 6425.2458 -0.56268315 -12.282511 566441.78 538100.56 567986.12 0.24048292 6425.2458 -0.56268315 2669 0.0022999192 -12.282842 572167.84 539880.89 573624.31 0.17780145 5092.5977 -0.31292995 -12.282842 572167.84 539880.89 573624.31 0.17780145 5092.5977 -0.31292995 Loop time of 0.0658646 on 1 procs for 72 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.2825112711816 -12.2828423201581 -12.2828420102324 Force two-norm initial, final = 0.42862251 0.0097205311 Force max component initial, final = 0.10807557 0.0022999192 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 72 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060842 | 0.060842 | 0.060842 | 0.0 | 92.37 Bond | 1.656e-05 | 1.656e-05 | 1.656e-05 | 0.0 | 0.03 Kspace | 0.00035551 | 0.00035551 | 0.00035551 | 0.0 | 0.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00429 | 0.00429 | 0.00429 | 0.0 | 6.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003602 | | | 0.55 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28216 ave 28216 max 28216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28216 Ave neighs/atom = 1410.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 68 =========================== Changing box ... triclinic box = (-3.6264023e-06 -3.6343928e-06 -3.645576e-06) to (6.8066397 6.8408439 6.8408439) with tilt (2.3207838e-13 6.3937777e-09 -1.5089509e-12) triclinic box = (-3.6264023e-06 -3.6162208e-06 -3.645576e-06) to (6.8066397 6.8066397 6.8408439) with tilt (2.3207838e-13 6.3937777e-09 -1.5089509e-12) triclinic box = (-3.6264023e-06 -3.6162208e-06 -3.6273481e-06) to (6.8066397 6.8066397 6.8066397) with tilt (2.3207838e-13 6.3937777e-09 -1.5089509e-12) triclinic box = (-3.6264023e-06 -3.6162208e-06 -3.6273481e-06) to (6.8066397 6.8066397 6.8066397) with tilt (2.3091799e-13 6.3937777e-09 -1.5089509e-12) triclinic box = (-3.6264023e-06 -3.6162208e-06 -3.6273481e-06) to (6.8066397 6.8066397 6.8066397) with tilt (2.3091799e-13 6.3618088e-09 -1.5089509e-12) triclinic box = (-3.6264023e-06 -3.6162208e-06 -3.6273481e-06) to (6.8066397 6.8066397 6.8066397) with tilt (2.3091799e-13 6.3618088e-09 -1.5014061e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135961 estimated absolute RMS force accuracy = 1.5821856e-05 estimated relative force accuracy = 1.0987671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.11047599 -12.301321 598147.64 565797.81 599690.8 0.16665334 3630.3648 -0.30142911 -12.301321 598147.64 565797.81 599690.8 0.16665334 3630.3648 -0.30142911 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28428 ave 28428 max 28428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28428 Ave neighs/atom = 1421.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6273135e-06 -3.6162208e-06 -3.6273481e-06) to (6.8083499 6.8066397 6.8066397) with tilt (2.3091799e-13 6.3618088e-09 -1.5014061e-12) triclinic box = (-3.6273135e-06 -3.6171294e-06 -3.6273481e-06) to (6.8083499 6.8083499 6.8066397) with tilt (2.3091799e-13 6.3618088e-09 -1.5014061e-12) triclinic box = (-3.6273135e-06 -3.6171294e-06 -3.6282595e-06) to (6.8083499 6.8083499 6.8083499) with tilt (2.3091799e-13 6.3618088e-09 -1.5014061e-12) triclinic box = (-3.6273135e-06 -3.6171294e-06 -3.6282595e-06) to (6.8083499 6.8083499 6.8083499) with tilt (2.3097601e-13 6.3618088e-09 -1.5014061e-12) triclinic box = (-3.6273135e-06 -3.6171294e-06 -3.6282595e-06) to (6.8083499 6.8083499 6.8083499) with tilt (2.3097601e-13 6.3634072e-09 -1.5014061e-12) triclinic box = (-3.6273135e-06 -3.6171294e-06 -3.6282595e-06) to (6.8083499 6.8083499 6.8083499) with tilt (2.3097601e-13 6.3634072e-09 -1.5017834e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135702 estimated absolute RMS force accuracy = 1.5820833e-05 estimated relative force accuracy = 1.098696e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.10473527 -12.300416 596821.93 564474.7 598360 0.17729928 3705.2632 -0.28781821 -12.300416 596821.93 564474.7 598360 0.17729928 3705.2632 -0.28781821 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28420 ave 28420 max 28420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28420 Ave neighs/atom = 1421 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6282246e-06 -3.6171294e-06 -3.6282595e-06) to (6.8100601 6.8083499 6.8083499) with tilt (2.3097601e-13 6.3634072e-09 -1.5017834e-12) triclinic box = (-3.6282246e-06 -3.618038e-06 -3.6282595e-06) to (6.8100601 6.8100601 6.8083499) with tilt (2.3097601e-13 6.3634072e-09 -1.5017834e-12) triclinic box = (-3.6282246e-06 -3.618038e-06 -3.6291709e-06) to (6.8100601 6.8100601 6.8100601) with tilt (2.3097601e-13 6.3634072e-09 -1.5017834e-12) triclinic box = (-3.6282246e-06 -3.618038e-06 -3.6291709e-06) to (6.8100601 6.8100601 6.8100601) with tilt (2.3103403e-13 6.3634072e-09 -1.5017834e-12) triclinic box = (-3.6282246e-06 -3.618038e-06 -3.6291709e-06) to (6.8100601 6.8100601 6.8100601) with tilt (2.3103403e-13 6.3650057e-09 -1.5017834e-12) triclinic box = (-3.6282246e-06 -3.618038e-06 -3.6291709e-06) to (6.8100601 6.8100601 6.8100601) with tilt (2.3103403e-13 6.3650057e-09 -1.5021606e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135442 estimated absolute RMS force accuracy = 1.5819811e-05 estimated relative force accuracy = 1.098625e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.09901172 -12.299518 595499.05 563153.84 597033.11 0.15071645 3780.7054 -0.29851534 -12.299518 595499.05 563153.84 597033.11 0.15071645 3780.7054 -0.29851534 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28408 ave 28408 max 28408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28408 Ave neighs/atom = 1420.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6291358e-06 -3.618038e-06 -3.6291709e-06) to (6.8117703 6.8100601 6.8100601) with tilt (2.3103403e-13 6.3650057e-09 -1.5021606e-12) triclinic box = (-3.6291358e-06 -3.6189466e-06 -3.6291709e-06) to (6.8117703 6.8117703 6.8100601) with tilt (2.3103403e-13 6.3650057e-09 -1.5021606e-12) triclinic box = (-3.6291358e-06 -3.6189466e-06 -3.6300823e-06) to (6.8117703 6.8117703 6.8117703) with tilt (2.3103403e-13 6.3650057e-09 -1.5021606e-12) triclinic box = (-3.6291358e-06 -3.6189466e-06 -3.6300823e-06) to (6.8117703 6.8117703 6.8117703) with tilt (2.3109205e-13 6.3650057e-09 -1.5021606e-12) triclinic box = (-3.6291358e-06 -3.6189466e-06 -3.6300823e-06) to (6.8117703 6.8117703 6.8117703) with tilt (2.3109205e-13 6.3666041e-09 -1.5021606e-12) triclinic box = (-3.6291358e-06 -3.6189466e-06 -3.6300823e-06) to (6.8117703 6.8117703 6.8117703) with tilt (2.3109205e-13 6.3666041e-09 -1.5025378e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18135182 estimated absolute RMS force accuracy = 1.5818789e-05 estimated relative force accuracy = 1.0985541e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.093396762 -12.298611 594178.65 561837.27 595708.68 0.14871538 3855.0499 -0.32751089 -12.298611 594178.65 561837.27 595708.68 0.14871538 3855.0499 -0.32751089 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28384 ave 28384 max 28384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28384 Ave neighs/atom = 1419.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6300469e-06 -3.6189466e-06 -3.6300823e-06) to (6.8134805 6.8117703 6.8117703) with tilt (2.3109205e-13 6.3666041e-09 -1.5025378e-12) triclinic box = (-3.6300469e-06 -3.6198552e-06 -3.6300823e-06) to (6.8134805 6.8134805 6.8117703) with tilt (2.3109205e-13 6.3666041e-09 -1.5025378e-12) triclinic box = (-3.6300469e-06 -3.6198552e-06 -3.6309937e-06) to (6.8134805 6.8134805 6.8134805) with tilt (2.3109205e-13 6.3666041e-09 -1.5025378e-12) triclinic box = (-3.6300469e-06 -3.6198552e-06 -3.6309937e-06) to (6.8134805 6.8134805 6.8134805) with tilt (2.3115007e-13 6.3666041e-09 -1.5025378e-12) triclinic box = (-3.6300469e-06 -3.6198552e-06 -3.6309937e-06) to (6.8134805 6.8134805 6.8134805) with tilt (2.3115007e-13 6.3682026e-09 -1.5025378e-12) triclinic box = (-3.6300469e-06 -3.6198552e-06 -3.6309937e-06) to (6.8134805 6.8134805 6.8134805) with tilt (2.3115007e-13 6.3682026e-09 -1.5029151e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18134923 estimated absolute RMS force accuracy = 1.5817769e-05 estimated relative force accuracy = 1.0984832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.087816879 -12.297703 592861.22 560521.65 594385.4 0.16228639 3929.3357 -0.31374786 -12.297703 592861.22 560521.65 594385.4 0.16228639 3929.3357 -0.31374786 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28378 ave 28378 max 28378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28378 Ave neighs/atom = 1418.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6309581e-06 -3.6198552e-06 -3.6309937e-06) to (6.8151907 6.8134805 6.8134805) with tilt (2.3115007e-13 6.3682026e-09 -1.5029151e-12) triclinic box = (-3.6309581e-06 -3.6207638e-06 -3.6309937e-06) to (6.8151907 6.8151907 6.8134805) with tilt (2.3115007e-13 6.3682026e-09 -1.5029151e-12) triclinic box = (-3.6309581e-06 -3.6207638e-06 -3.631905e-06) to (6.8151907 6.8151907 6.8151907) with tilt (2.3115007e-13 6.3682026e-09 -1.5029151e-12) triclinic box = (-3.6309581e-06 -3.6207638e-06 -3.631905e-06) to (6.8151907 6.8151907 6.8151907) with tilt (2.3120809e-13 6.3682026e-09 -1.5029151e-12) triclinic box = (-3.6309581e-06 -3.6207638e-06 -3.631905e-06) to (6.8151907 6.8151907 6.8151907) with tilt (2.3120809e-13 6.369801e-09 -1.5029151e-12) triclinic box = (-3.6309581e-06 -3.6207638e-06 -3.631905e-06) to (6.8151907 6.8151907 6.8151907) with tilt (2.3120809e-13 6.369801e-09 -1.5032923e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18134663 estimated absolute RMS force accuracy = 1.5816749e-05 estimated relative force accuracy = 1.0984124e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.082235085 -12.296794 591546.6 559210.76 593066.98 0.15159554 4003.7512 -0.31426388 -12.296794 591546.6 559210.76 593066.98 0.15159554 4003.7512 -0.31426388 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28374 ave 28374 max 28374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28374 Ave neighs/atom = 1418.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6318692e-06 -3.6207638e-06 -3.631905e-06) to (6.816901 6.8151907 6.8151907) with tilt (2.3120809e-13 6.369801e-09 -1.5032923e-12) triclinic box = (-3.6318692e-06 -3.6216724e-06 -3.631905e-06) to (6.816901 6.8169009 6.8151907) with tilt (2.3120809e-13 6.369801e-09 -1.5032923e-12) triclinic box = (-3.6318692e-06 -3.6216724e-06 -3.6328164e-06) to (6.816901 6.8169009 6.816901) with tilt (2.3120809e-13 6.369801e-09 -1.5032923e-12) triclinic box = (-3.6318692e-06 -3.6216724e-06 -3.6328164e-06) to (6.816901 6.8169009 6.816901) with tilt (2.3126611e-13 6.369801e-09 -1.5032923e-12) triclinic box = (-3.6318692e-06 -3.6216724e-06 -3.6328164e-06) to (6.816901 6.8169009 6.816901) with tilt (2.3126611e-13 6.3713995e-09 -1.5032923e-12) triclinic box = (-3.6318692e-06 -3.6216724e-06 -3.6328164e-06) to (6.816901 6.8169009 6.816901) with tilt (2.3126611e-13 6.3713995e-09 -1.5036696e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18134404 estimated absolute RMS force accuracy = 1.5815731e-05 estimated relative force accuracy = 1.0983417e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.076672721 -12.29588 590236.46 557902.21 591752.12 0.14052264 4078.3326 -0.31692102 -12.29588 590236.46 557902.21 591752.12 0.14052264 4078.3326 -0.31692102 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28374 ave 28374 max 28374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28374 Ave neighs/atom = 1418.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6327804e-06 -3.6216724e-06 -3.6328164e-06) to (6.8186112 6.8169009 6.816901) with tilt (2.3126611e-13 6.3713995e-09 -1.5036696e-12) triclinic box = (-3.6327804e-06 -3.622581e-06 -3.6328164e-06) to (6.8186112 6.8186112 6.816901) with tilt (2.3126611e-13 6.3713995e-09 -1.5036696e-12) triclinic box = (-3.6327804e-06 -3.622581e-06 -3.6337278e-06) to (6.8186112 6.8186112 6.8186112) with tilt (2.3126611e-13 6.3713995e-09 -1.5036696e-12) triclinic box = (-3.6327804e-06 -3.622581e-06 -3.6337278e-06) to (6.8186112 6.8186112 6.8186112) with tilt (2.3132413e-13 6.3713995e-09 -1.5036696e-12) triclinic box = (-3.6327804e-06 -3.622581e-06 -3.6337278e-06) to (6.8186112 6.8186112 6.8186112) with tilt (2.3132413e-13 6.3729979e-09 -1.5036696e-12) triclinic box = (-3.6327804e-06 -3.622581e-06 -3.6337278e-06) to (6.8186112 6.8186112 6.8186112) with tilt (2.3132413e-13 6.3729979e-09 -1.5040468e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18134144 estimated absolute RMS force accuracy = 1.5814713e-05 estimated relative force accuracy = 1.098271e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.07112952 -12.294962 588925.95 556596.16 590438.59 0.14542894 4151.7821 -0.30236166 -12.294962 588925.95 556596.16 590438.59 0.14542894 4151.7821 -0.30236166 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28354 ave 28354 max 28354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28354 Ave neighs/atom = 1417.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6336916e-06 -3.622581e-06 -3.6337278e-06) to (6.8203214 6.8186112 6.8186112) with tilt (2.3132413e-13 6.3729979e-09 -1.5040468e-12) triclinic box = (-3.6336916e-06 -3.6234896e-06 -3.6337278e-06) to (6.8203214 6.8203214 6.8186112) with tilt (2.3132413e-13 6.3729979e-09 -1.5040468e-12) triclinic box = (-3.6336916e-06 -3.6234896e-06 -3.6346392e-06) to (6.8203214 6.8203214 6.8203214) with tilt (2.3132413e-13 6.3729979e-09 -1.5040468e-12) triclinic box = (-3.6336916e-06 -3.6234896e-06 -3.6346392e-06) to (6.8203214 6.8203214 6.8203214) with tilt (2.3138215e-13 6.3729979e-09 -1.5040468e-12) triclinic box = (-3.6336916e-06 -3.6234896e-06 -3.6346392e-06) to (6.8203214 6.8203214 6.8203214) with tilt (2.3138215e-13 6.3745964e-09 -1.5040468e-12) triclinic box = (-3.6336916e-06 -3.6234896e-06 -3.6346392e-06) to (6.8203214 6.8203214 6.8203214) with tilt (2.3138215e-13 6.3745964e-09 -1.504424e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18133885 estimated absolute RMS force accuracy = 1.5813696e-05 estimated relative force accuracy = 1.0982004e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.065595369 -12.294044 587619.78 555293.9 589129.54 0.15376461 4225.5086 -0.30394854 -12.294044 587619.78 555293.9 589129.54 0.15376461 4225.5086 -0.30394854 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28346 ave 28346 max 28346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28346 Ave neighs/atom = 1417.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6346027e-06 -3.6234896e-06 -3.6346392e-06) to (6.8220316 6.8203214 6.8203214) with tilt (2.3138215e-13 6.3745964e-09 -1.504424e-12) triclinic box = (-3.6346027e-06 -3.6243982e-06 -3.6346392e-06) to (6.8220316 6.8220316 6.8203214) with tilt (2.3138215e-13 6.3745964e-09 -1.504424e-12) triclinic box = (-3.6346027e-06 -3.6243982e-06 -3.6355506e-06) to (6.8220316 6.8220316 6.8220316) with tilt (2.3138215e-13 6.3745964e-09 -1.504424e-12) triclinic box = (-3.6346027e-06 -3.6243982e-06 -3.6355506e-06) to (6.8220316 6.8220316 6.8220316) with tilt (2.3144017e-13 6.3745964e-09 -1.504424e-12) triclinic box = (-3.6346027e-06 -3.6243982e-06 -3.6355506e-06) to (6.8220316 6.8220316 6.8220316) with tilt (2.3144017e-13 6.3761948e-09 -1.504424e-12) triclinic box = (-3.6346027e-06 -3.6243982e-06 -3.6355506e-06) to (6.8220316 6.8220316 6.8220316) with tilt (2.3144017e-13 6.3761948e-09 -1.5048013e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18133626 estimated absolute RMS force accuracy = 1.5812681e-05 estimated relative force accuracy = 1.0981299e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.060072581 -12.293128 586317.08 553993.81 587822.08 0.16842159 4299.4394 -0.30392379 -12.293128 586317.08 553993.81 587822.08 0.16842159 4299.4394 -0.30392379 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28338 ave 28338 max 28338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28338 Ave neighs/atom = 1416.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6355139e-06 -3.6243982e-06 -3.6355506e-06) to (6.8237418 6.8220316 6.8220316) with tilt (2.3144017e-13 6.3761948e-09 -1.5048013e-12) triclinic box = (-3.6355139e-06 -3.6253068e-06 -3.6355506e-06) to (6.8237418 6.8237418 6.8220316) with tilt (2.3144017e-13 6.3761948e-09 -1.5048013e-12) triclinic box = (-3.6355139e-06 -3.6253068e-06 -3.636462e-06) to (6.8237418 6.8237418 6.8237418) with tilt (2.3144017e-13 6.3761948e-09 -1.5048013e-12) triclinic box = (-3.6355139e-06 -3.6253068e-06 -3.636462e-06) to (6.8237418 6.8237418 6.8237418) with tilt (2.3149819e-13 6.3761948e-09 -1.5048013e-12) triclinic box = (-3.6355139e-06 -3.6253068e-06 -3.636462e-06) to (6.8237418 6.8237418 6.8237418) with tilt (2.3149819e-13 6.3777932e-09 -1.5048013e-12) triclinic box = (-3.6355139e-06 -3.6253068e-06 -3.636462e-06) to (6.8237418 6.8237418 6.8237418) with tilt (2.3149819e-13 6.3777932e-09 -1.5051785e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18133367 estimated absolute RMS force accuracy = 1.5811666e-05 estimated relative force accuracy = 1.0980594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.054577918 -12.292205 585016.65 552695.88 586517.21 0.16794844 4371.7463 -0.29979627 -12.292205 585016.65 552695.88 586517.21 0.16794844 4371.7463 -0.29979627 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28338 ave 28338 max 28338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28338 Ave neighs/atom = 1416.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.636425e-06 -3.6253068e-06 -3.636462e-06) to (6.825452 6.8237418 6.8237418) with tilt (2.3149819e-13 6.3777932e-09 -1.5051785e-12) triclinic box = (-3.636425e-06 -3.6262154e-06 -3.636462e-06) to (6.825452 6.825452 6.8237418) with tilt (2.3149819e-13 6.3777932e-09 -1.5051785e-12) triclinic box = (-3.636425e-06 -3.6262154e-06 -3.6373734e-06) to (6.825452 6.825452 6.825452) with tilt (2.3149819e-13 6.3777932e-09 -1.5051785e-12) triclinic box = (-3.636425e-06 -3.6262154e-06 -3.6373734e-06) to (6.825452 6.825452 6.825452) with tilt (2.3155621e-13 6.3777932e-09 -1.5051785e-12) triclinic box = (-3.636425e-06 -3.6262154e-06 -3.6373734e-06) to (6.825452 6.825452 6.825452) with tilt (2.3155621e-13 6.3793917e-09 -1.5051785e-12) triclinic box = (-3.636425e-06 -3.6262154e-06 -3.6373734e-06) to (6.825452 6.825452 6.825452) with tilt (2.3155621e-13 6.3793917e-09 -1.5055557e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18133108 estimated absolute RMS force accuracy = 1.5810652e-05 estimated relative force accuracy = 1.097989e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.049086301 -12.291273 583719.63 551402.66 585216.92 0.17991393 4445.7247 -0.32191727 -12.291273 583719.63 551402.66 585216.92 0.17991393 4445.7247 -0.32191727 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28334 ave 28334 max 28334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28334 Ave neighs/atom = 1416.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6373362e-06 -3.6262154e-06 -3.6373734e-06) to (6.8271622 6.825452 6.825452) with tilt (2.3155621e-13 6.3793917e-09 -1.5055557e-12) triclinic box = (-3.6373362e-06 -3.627124e-06 -3.6373734e-06) to (6.8271622 6.8271622 6.825452) with tilt (2.3155621e-13 6.3793917e-09 -1.5055557e-12) triclinic box = (-3.6373362e-06 -3.627124e-06 -3.6382848e-06) to (6.8271622 6.8271622 6.8271622) with tilt (2.3155621e-13 6.3793917e-09 -1.5055557e-12) triclinic box = (-3.6373362e-06 -3.627124e-06 -3.6382848e-06) to (6.8271622 6.8271622 6.8271622) with tilt (2.3161423e-13 6.3793917e-09 -1.5055557e-12) triclinic box = (-3.6373362e-06 -3.627124e-06 -3.6382848e-06) to (6.8271622 6.8271622 6.8271622) with tilt (2.3161423e-13 6.3809901e-09 -1.5055557e-12) triclinic box = (-3.6373362e-06 -3.627124e-06 -3.6382848e-06) to (6.8271622 6.8271622 6.8271622) with tilt (2.3161423e-13 6.3809901e-09 -1.505933e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18132849 estimated absolute RMS force accuracy = 1.5809639e-05 estimated relative force accuracy = 1.0979187e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.043606367 -12.290354 582424.59 550111.07 583917.87 0.18847008 4518.733 -0.30660458 -12.290354 582424.59 550111.07 583917.87 0.18847008 4518.733 -0.30660458 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28320 ave 28320 max 28320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28320 Ave neighs/atom = 1416 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6382473e-06 -3.627124e-06 -3.6382848e-06) to (6.8288724 6.8271622 6.8271622) with tilt (2.3161423e-13 6.3809901e-09 -1.505933e-12) triclinic box = (-3.6382473e-06 -3.6280326e-06 -3.6382848e-06) to (6.8288724 6.8288724 6.8271622) with tilt (2.3161423e-13 6.3809901e-09 -1.505933e-12) triclinic box = (-3.6382473e-06 -3.6280326e-06 -3.6391962e-06) to (6.8288724 6.8288724 6.8288724) with tilt (2.3161423e-13 6.3809901e-09 -1.505933e-12) triclinic box = (-3.6382473e-06 -3.6280326e-06 -3.6391962e-06) to (6.8288724 6.8288724 6.8288724) with tilt (2.3167225e-13 6.3809901e-09 -1.505933e-12) triclinic box = (-3.6382473e-06 -3.6280326e-06 -3.6391962e-06) to (6.8288724 6.8288724 6.8288724) with tilt (2.3167225e-13 6.3825886e-09 -1.505933e-12) triclinic box = (-3.6382473e-06 -3.6280326e-06 -3.6391962e-06) to (6.8288724 6.8288724 6.8288724) with tilt (2.3167225e-13 6.3825886e-09 -1.5063102e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813259 estimated absolute RMS force accuracy = 1.5808627e-05 estimated relative force accuracy = 1.0978484e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.038142534 -12.289421 581132.42 548821.18 582621.79 0.16902167 4591.102 -0.30755801 -12.289421 581132.42 548821.18 582621.79 0.16902167 4591.102 -0.30755801 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28308 ave 28308 max 28308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28308 Ave neighs/atom = 1415.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6391585e-06 -3.6280326e-06 -3.6391962e-06) to (6.8305826 6.8288724 6.8288724) with tilt (2.3167225e-13 6.3825886e-09 -1.5063102e-12) triclinic box = (-3.6391585e-06 -3.6289412e-06 -3.6391962e-06) to (6.8305826 6.8305826 6.8288724) with tilt (2.3167225e-13 6.3825886e-09 -1.5063102e-12) triclinic box = (-3.6391585e-06 -3.6289412e-06 -3.6401076e-06) to (6.8305826 6.8305826 6.8305826) with tilt (2.3167225e-13 6.3825886e-09 -1.5063102e-12) triclinic box = (-3.6391585e-06 -3.6289412e-06 -3.6401076e-06) to (6.8305826 6.8305826 6.8305826) with tilt (2.3173027e-13 6.3825886e-09 -1.5063102e-12) triclinic box = (-3.6391585e-06 -3.6289412e-06 -3.6401076e-06) to (6.8305826 6.8305826 6.8305826) with tilt (2.3173027e-13 6.384187e-09 -1.5063102e-12) triclinic box = (-3.6391585e-06 -3.6289412e-06 -3.6401076e-06) to (6.8305826 6.8305826 6.8305826) with tilt (2.3173027e-13 6.384187e-09 -1.5066875e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18132331 estimated absolute RMS force accuracy = 1.5807616e-05 estimated relative force accuracy = 1.0977782e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.032702706 -12.288486 579844.14 547536.02 581328.44 0.16590084 4663.5857 -0.29610888 -12.288486 579844.14 547536.02 581328.44 0.16590084 4663.5857 -0.29610888 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28290 ave 28290 max 28290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28290 Ave neighs/atom = 1414.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6400697e-06 -3.6289412e-06 -3.6401076e-06) to (6.8322929 6.8305826 6.8305826) with tilt (2.3173027e-13 6.384187e-09 -1.5066875e-12) triclinic box = (-3.6400697e-06 -3.6298498e-06 -3.6401076e-06) to (6.8322929 6.8322928 6.8305826) with tilt (2.3173027e-13 6.384187e-09 -1.5066875e-12) triclinic box = (-3.6400697e-06 -3.6298498e-06 -3.641019e-06) to (6.8322929 6.8322928 6.8322929) with tilt (2.3173027e-13 6.384187e-09 -1.5066875e-12) triclinic box = (-3.6400697e-06 -3.6298498e-06 -3.641019e-06) to (6.8322929 6.8322928 6.8322929) with tilt (2.3178829e-13 6.384187e-09 -1.5066875e-12) triclinic box = (-3.6400697e-06 -3.6298498e-06 -3.641019e-06) to (6.8322929 6.8322928 6.8322929) with tilt (2.3178829e-13 6.3857855e-09 -1.5066875e-12) triclinic box = (-3.6400697e-06 -3.6298498e-06 -3.641019e-06) to (6.8322929 6.8322928 6.8322929) with tilt (2.3178829e-13 6.3857855e-09 -1.5070647e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18132072 estimated absolute RMS force accuracy = 1.5806607e-05 estimated relative force accuracy = 1.0977081e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.027270476 -12.287563 578556.79 546252.57 580036.51 0.16715328 4735.8222 -0.33026187 -12.287563 578556.79 546252.57 580036.51 0.16715328 4735.8222 -0.33026187 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28288 ave 28288 max 28288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28288 Ave neighs/atom = 1414.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6409808e-06 -3.6298498e-06 -3.641019e-06) to (6.8340031 6.8322928 6.8322929) with tilt (2.3178829e-13 6.3857855e-09 -1.5070647e-12) triclinic box = (-3.6409808e-06 -3.6307584e-06 -3.641019e-06) to (6.8340031 6.8340031 6.8322929) with tilt (2.3178829e-13 6.3857855e-09 -1.5070647e-12) triclinic box = (-3.6409808e-06 -3.6307584e-06 -3.6419304e-06) to (6.8340031 6.8340031 6.8340031) with tilt (2.3178829e-13 6.3857855e-09 -1.5070647e-12) triclinic box = (-3.6409808e-06 -3.6307584e-06 -3.6419304e-06) to (6.8340031 6.8340031 6.8340031) with tilt (2.3184631e-13 6.3857855e-09 -1.5070647e-12) triclinic box = (-3.6409808e-06 -3.6307584e-06 -3.6419304e-06) to (6.8340031 6.8340031 6.8340031) with tilt (2.3184631e-13 6.3873839e-09 -1.5070647e-12) triclinic box = (-3.6409808e-06 -3.6307584e-06 -3.6419304e-06) to (6.8340031 6.8340031 6.8340031) with tilt (2.3184631e-13 6.3873839e-09 -1.5074419e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18131813 estimated absolute RMS force accuracy = 1.5805597e-05 estimated relative force accuracy = 1.097638e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.021850951 -12.286615 577274.34 544973.42 578749.99 0.18000581 4807.2039 -0.33816947 -12.286615 577274.34 544973.42 578749.99 0.18000581 4807.2039 -0.33816947 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28272 ave 28272 max 28272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28272 Ave neighs/atom = 1413.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.641892e-06 -3.6307584e-06 -3.6419304e-06) to (6.8357133 6.8340031 6.8340031) with tilt (2.3184631e-13 6.3873839e-09 -1.5074419e-12) triclinic box = (-3.641892e-06 -3.631667e-06 -3.6419304e-06) to (6.8357133 6.8357133 6.8340031) with tilt (2.3184631e-13 6.3873839e-09 -1.5074419e-12) triclinic box = (-3.641892e-06 -3.631667e-06 -3.6428418e-06) to (6.8357133 6.8357133 6.8357133) with tilt (2.3184631e-13 6.3873839e-09 -1.5074419e-12) triclinic box = (-3.641892e-06 -3.631667e-06 -3.6428418e-06) to (6.8357133 6.8357133 6.8357133) with tilt (2.3190433e-13 6.3873839e-09 -1.5074419e-12) triclinic box = (-3.641892e-06 -3.631667e-06 -3.6428418e-06) to (6.8357133 6.8357133 6.8357133) with tilt (2.3190433e-13 6.3889824e-09 -1.5074419e-12) triclinic box = (-3.641892e-06 -3.631667e-06 -3.6428418e-06) to (6.8357133 6.8357133 6.8357133) with tilt (2.3190433e-13 6.3889824e-09 -1.5078192e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18131554 estimated absolute RMS force accuracy = 1.5804589e-05 estimated relative force accuracy = 1.097568e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.016447348 -12.285672 575994.61 543696.4 577463.28 0.19808479 4878.8541 -0.31249757 -12.285672 575994.61 543696.4 577463.28 0.19808479 4878.8541 -0.31249757 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28272 ave 28272 max 28272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28272 Ave neighs/atom = 1413.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6428031e-06 -3.631667e-06 -3.6428418e-06) to (6.8374235 6.8357133 6.8357133) with tilt (2.3190433e-13 6.3889824e-09 -1.5078192e-12) triclinic box = (-3.6428031e-06 -3.6325756e-06 -3.6428418e-06) to (6.8374235 6.8374235 6.8357133) with tilt (2.3190433e-13 6.3889824e-09 -1.5078192e-12) triclinic box = (-3.6428031e-06 -3.6325756e-06 -3.6437532e-06) to (6.8374235 6.8374235 6.8374235) with tilt (2.3190433e-13 6.3889824e-09 -1.5078192e-12) triclinic box = (-3.6428031e-06 -3.6325756e-06 -3.6437532e-06) to (6.8374235 6.8374235 6.8374235) with tilt (2.3196235e-13 6.3889824e-09 -1.5078192e-12) triclinic box = (-3.6428031e-06 -3.6325756e-06 -3.6437532e-06) to (6.8374235 6.8374235 6.8374235) with tilt (2.3196235e-13 6.3905808e-09 -1.5078192e-12) triclinic box = (-3.6428031e-06 -3.6325756e-06 -3.6437532e-06) to (6.8374235 6.8374235 6.8374235) with tilt (2.3196235e-13 6.3905808e-09 -1.5081964e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18131295 estimated absolute RMS force accuracy = 1.5803582e-05 estimated relative force accuracy = 1.097498e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.011060314 -12.284747 574715.58 542420.12 576179.16 0.18428049 4950.9006 -0.32439514 -12.284747 574715.58 542420.12 576179.16 0.18428049 4950.9006 -0.32439514 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28240 ave 28240 max 28240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28240 Ave neighs/atom = 1412 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6437143e-06 -3.6325756e-06 -3.6437532e-06) to (6.8391337 6.8374235 6.8374235) with tilt (2.3196235e-13 6.3905808e-09 -1.5081964e-12) triclinic box = (-3.6437143e-06 -3.6334842e-06 -3.6437532e-06) to (6.8391337 6.8391337 6.8374235) with tilt (2.3196235e-13 6.3905808e-09 -1.5081964e-12) triclinic box = (-3.6437143e-06 -3.6334842e-06 -3.6446646e-06) to (6.8391337 6.8391337 6.8391337) with tilt (2.3196235e-13 6.3905808e-09 -1.5081964e-12) triclinic box = (-3.6437143e-06 -3.6334842e-06 -3.6446646e-06) to (6.8391337 6.8391337 6.8391337) with tilt (2.3202037e-13 6.3905808e-09 -1.5081964e-12) triclinic box = (-3.6437143e-06 -3.6334842e-06 -3.6446646e-06) to (6.8391337 6.8391337 6.8391337) with tilt (2.3202037e-13 6.3921792e-09 -1.5081964e-12) triclinic box = (-3.6437143e-06 -3.6334842e-06 -3.6446646e-06) to (6.8391337 6.8391337 6.8391337) with tilt (2.3202037e-13 6.3921792e-09 -1.5085736e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18131037 estimated absolute RMS force accuracy = 1.5802576e-05 estimated relative force accuracy = 1.0974282e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.0056842015 -12.283784 573440.91 541150.32 574901.41 0.17776242 5021.3582 -0.31890445 -12.283784 573440.91 541150.32 574901.41 0.17776242 5021.3582 -0.31890445 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28224 ave 28224 max 28224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28224 Ave neighs/atom = 1411.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6446254e-06 -3.6334842e-06 -3.6446646e-06) to (6.8408439 6.8391337 6.8391337) with tilt (2.3202037e-13 6.3921792e-09 -1.5085736e-12) triclinic box = (-3.6446254e-06 -3.6343928e-06 -3.6446646e-06) to (6.8408439 6.8408439 6.8391337) with tilt (2.3202037e-13 6.3921792e-09 -1.5085736e-12) triclinic box = (-3.6446254e-06 -3.6343928e-06 -3.645576e-06) to (6.8408439 6.8408439 6.8408439) with tilt (2.3202037e-13 6.3921792e-09 -1.5085736e-12) triclinic box = (-3.6446254e-06 -3.6343928e-06 -3.645576e-06) to (6.8408439 6.8408439 6.8408439) with tilt (2.3207838e-13 6.3921792e-09 -1.5085736e-12) triclinic box = (-3.6446254e-06 -3.6343928e-06 -3.645576e-06) to (6.8408439 6.8408439 6.8408439) with tilt (2.3207838e-13 6.3937777e-09 -1.5085736e-12) triclinic box = (-3.6446254e-06 -3.6343928e-06 -3.645576e-06) to (6.8408439 6.8408439 6.8408439) with tilt (2.3207838e-13 6.3937777e-09 -1.5089509e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130778 estimated absolute RMS force accuracy = 1.5801571e-05 estimated relative force accuracy = 1.0973584e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.0022999192 -12.282842 572167.84 539880.89 573624.31 0.17780145 5092.5977 -0.31292995 -12.282842 572167.84 539880.89 573624.31 0.17780145 5092.5977 -0.31292995 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28212 ave 28212 max 28212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28212 Ave neighs/atom = 1410.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6455366e-06 -3.6343928e-06 -3.645576e-06) to (6.8425541 6.8408439 6.8408439) with tilt (2.3207838e-13 6.3937777e-09 -1.5089509e-12) triclinic box = (-3.6455366e-06 -3.6353014e-06 -3.645576e-06) to (6.8425541 6.8425541 6.8408439) with tilt (2.3207838e-13 6.3937777e-09 -1.5089509e-12) triclinic box = (-3.6455366e-06 -3.6353014e-06 -3.6464873e-06) to (6.8425541 6.8425541 6.8425541) with tilt (2.3207838e-13 6.3937777e-09 -1.5089509e-12) triclinic box = (-3.6455366e-06 -3.6353014e-06 -3.6464873e-06) to (6.8425541 6.8425541 6.8425541) with tilt (2.321364e-13 6.3937777e-09 -1.5089509e-12) triclinic box = (-3.6455366e-06 -3.6353014e-06 -3.6464873e-06) to (6.8425541 6.8425541 6.8425541) with tilt (2.321364e-13 6.3953761e-09 -1.5089509e-12) triclinic box = (-3.6455366e-06 -3.6353014e-06 -3.6464873e-06) to (6.8425541 6.8425541 6.8425541) with tilt (2.321364e-13 6.3953761e-09 -1.5093281e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1813052 estimated absolute RMS force accuracy = 1.5800566e-05 estimated relative force accuracy = 1.0972886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.0069979716 -12.281901 570897.47 538613.91 572349.99 0.16672391 5162.8373 -0.32276579 -12.281901 570897.47 538613.91 572349.99 0.16672391 5162.8373 -0.32276579 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28204 ave 28204 max 28204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28204 Ave neighs/atom = 1410.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6464477e-06 -3.6353014e-06 -3.6464873e-06) to (6.8442643 6.8425541 6.8425541) with tilt (2.321364e-13 6.3953761e-09 -1.5093281e-12) triclinic box = (-3.6464477e-06 -3.6362099e-06 -3.6464873e-06) to (6.8442643 6.8442643 6.8425541) with tilt (2.321364e-13 6.3953761e-09 -1.5093281e-12) triclinic box = (-3.6464477e-06 -3.6362099e-06 -3.6473987e-06) to (6.8442643 6.8442643 6.8442643) with tilt (2.321364e-13 6.3953761e-09 -1.5093281e-12) triclinic box = (-3.6464477e-06 -3.6362099e-06 -3.6473987e-06) to (6.8442643 6.8442643 6.8442643) with tilt (2.3219442e-13 6.3953761e-09 -1.5093281e-12) triclinic box = (-3.6464477e-06 -3.6362099e-06 -3.6473987e-06) to (6.8442643 6.8442643 6.8442643) with tilt (2.3219442e-13 6.3969746e-09 -1.5093281e-12) triclinic box = (-3.6464477e-06 -3.6362099e-06 -3.6473987e-06) to (6.8442643 6.8442643 6.8442643) with tilt (2.3219442e-13 6.3969746e-09 -1.5097054e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130261 estimated absolute RMS force accuracy = 1.5799563e-05 estimated relative force accuracy = 1.0972189e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.012425175 -12.280938 569630.99 537352.32 571080.16 0.17218038 5233.2045 -0.32816512 -12.280938 569630.99 537352.32 571080.16 0.17218038 5233.2045 -0.32816512 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28166 ave 28166 max 28166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28166 Ave neighs/atom = 1408.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6473589e-06 -3.6362099e-06 -3.6473987e-06) to (6.8459745 6.8442643 6.8442643) with tilt (2.3219442e-13 6.3969746e-09 -1.5097054e-12) triclinic box = (-3.6473589e-06 -3.6371185e-06 -3.6473987e-06) to (6.8459745 6.8459745 6.8442643) with tilt (2.3219442e-13 6.3969746e-09 -1.5097054e-12) triclinic box = (-3.6473589e-06 -3.6371185e-06 -3.6483101e-06) to (6.8459745 6.8459745 6.8459745) with tilt (2.3219442e-13 6.3969746e-09 -1.5097054e-12) triclinic box = (-3.6473589e-06 -3.6371185e-06 -3.6483101e-06) to (6.8459745 6.8459745 6.8459745) with tilt (2.3225244e-13 6.3969746e-09 -1.5097054e-12) triclinic box = (-3.6473589e-06 -3.6371185e-06 -3.6483101e-06) to (6.8459745 6.8459745 6.8459745) with tilt (2.3225244e-13 6.398573e-09 -1.5097054e-12) triclinic box = (-3.6473589e-06 -3.6371185e-06 -3.6483101e-06) to (6.8459745 6.8459745 6.8459745) with tilt (2.3225244e-13 6.398573e-09 -1.5100826e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130003 estimated absolute RMS force accuracy = 1.5798561e-05 estimated relative force accuracy = 1.0971493e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.017846199 -12.279984 568366.64 536092.13 569811.56 0.16201077 5303.3532 -0.31950988 -12.279984 568366.64 536092.13 569811.56 0.16201077 5303.3532 -0.31950988 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28134 ave 28134 max 28134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28134 Ave neighs/atom = 1406.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6482701e-06 -3.6371185e-06 -3.6483101e-06) to (6.8476848 6.8459745 6.8459745) with tilt (2.3225244e-13 6.398573e-09 -1.5100826e-12) triclinic box = (-3.6482701e-06 -3.6380271e-06 -3.6483101e-06) to (6.8476848 6.8476847 6.8459745) with tilt (2.3225244e-13 6.398573e-09 -1.5100826e-12) triclinic box = (-3.6482701e-06 -3.6380271e-06 -3.6492215e-06) to (6.8476848 6.8476847 6.8476848) with tilt (2.3225244e-13 6.398573e-09 -1.5100826e-12) triclinic box = (-3.6482701e-06 -3.6380271e-06 -3.6492215e-06) to (6.8476848 6.8476847 6.8476848) with tilt (2.3231046e-13 6.398573e-09 -1.5100826e-12) triclinic box = (-3.6482701e-06 -3.6380271e-06 -3.6492215e-06) to (6.8476848 6.8476847 6.8476848) with tilt (2.3231046e-13 6.4001715e-09 -1.5100826e-12) triclinic box = (-3.6482701e-06 -3.6380271e-06 -3.6492215e-06) to (6.8476848 6.8476847 6.8476848) with tilt (2.3231046e-13 6.4001715e-09 -1.5104598e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18129745 estimated absolute RMS force accuracy = 1.5797559e-05 estimated relative force accuracy = 1.0970798e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.023251892 -12.279036 567104.39 534833.84 568545.26 0.16805664 5373.5851 -0.317921 -12.279036 567104.39 534833.84 568545.26 0.16805664 5373.5851 -0.317921 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28110 ave 28110 max 28110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28110 Ave neighs/atom = 1405.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6491812e-06 -3.6380271e-06 -3.6492215e-06) to (6.849395 6.8476847 6.8476848) with tilt (2.3231046e-13 6.4001715e-09 -1.5104598e-12) triclinic box = (-3.6491812e-06 -3.6389357e-06 -3.6492215e-06) to (6.849395 6.849395 6.8476848) with tilt (2.3231046e-13 6.4001715e-09 -1.5104598e-12) triclinic box = (-3.6491812e-06 -3.6389357e-06 -3.6501329e-06) to (6.849395 6.849395 6.849395) with tilt (2.3231046e-13 6.4001715e-09 -1.5104598e-12) triclinic box = (-3.6491812e-06 -3.6389357e-06 -3.6501329e-06) to (6.849395 6.849395 6.849395) with tilt (2.3236848e-13 6.4001715e-09 -1.5104598e-12) triclinic box = (-3.6491812e-06 -3.6389357e-06 -3.6501329e-06) to (6.849395 6.849395 6.849395) with tilt (2.3236848e-13 6.4017699e-09 -1.5104598e-12) triclinic box = (-3.6491812e-06 -3.6389357e-06 -3.6501329e-06) to (6.849395 6.849395 6.849395) with tilt (2.3236848e-13 6.4017699e-09 -1.5108371e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18129486 estimated absolute RMS force accuracy = 1.5796558e-05 estimated relative force accuracy = 1.0970103e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.028632218 -12.278068 565845.42 533579.51 567282.29 0.1797414 5443.3886 -0.32534579 -12.278068 565845.42 533579.51 567282.29 0.1797414 5443.3886 -0.32534579 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28100 ave 28100 max 28100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28100 Ave neighs/atom = 1405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6500924e-06 -3.6389357e-06 -3.6501329e-06) to (6.8511052 6.849395 6.849395) with tilt (2.3236848e-13 6.4017699e-09 -1.5108371e-12) triclinic box = (-3.6500924e-06 -3.6398443e-06 -3.6501329e-06) to (6.8511052 6.8511052 6.849395) with tilt (2.3236848e-13 6.4017699e-09 -1.5108371e-12) triclinic box = (-3.6500924e-06 -3.6398443e-06 -3.6510443e-06) to (6.8511052 6.8511052 6.8511052) with tilt (2.3236848e-13 6.4017699e-09 -1.5108371e-12) triclinic box = (-3.6500924e-06 -3.6398443e-06 -3.6510443e-06) to (6.8511052 6.8511052 6.8511052) with tilt (2.324265e-13 6.4017699e-09 -1.5108371e-12) triclinic box = (-3.6500924e-06 -3.6398443e-06 -3.6510443e-06) to (6.8511052 6.8511052 6.8511052) with tilt (2.324265e-13 6.4033684e-09 -1.5108371e-12) triclinic box = (-3.6500924e-06 -3.6398443e-06 -3.6510443e-06) to (6.8511052 6.8511052 6.8511052) with tilt (2.324265e-13 6.4033684e-09 -1.5112143e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18129228 estimated absolute RMS force accuracy = 1.5795559e-05 estimated relative force accuracy = 1.0969408e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.034008358 -12.277112 564588.79 532327.04 566021.1 0.19859147 5512.785 -0.31367769 -12.277112 564588.79 532327.04 566021.1 0.19859147 5512.785 -0.31367769 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28076 ave 28076 max 28076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28076 Ave neighs/atom = 1403.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6510035e-06 -3.6398443e-06 -3.6510443e-06) to (6.8528154 6.8511052 6.8511052) with tilt (2.324265e-13 6.4033684e-09 -1.5112143e-12) triclinic box = (-3.6510035e-06 -3.6407529e-06 -3.6510443e-06) to (6.8528154 6.8528154 6.8511052) with tilt (2.324265e-13 6.4033684e-09 -1.5112143e-12) triclinic box = (-3.6510035e-06 -3.6407529e-06 -3.6519557e-06) to (6.8528154 6.8528154 6.8528154) with tilt (2.324265e-13 6.4033684e-09 -1.5112143e-12) triclinic box = (-3.6510035e-06 -3.6407529e-06 -3.6519557e-06) to (6.8528154 6.8528154 6.8528154) with tilt (2.3248452e-13 6.4033684e-09 -1.5112143e-12) triclinic box = (-3.6510035e-06 -3.6407529e-06 -3.6519557e-06) to (6.8528154 6.8528154 6.8528154) with tilt (2.3248452e-13 6.4049668e-09 -1.5112143e-12) triclinic box = (-3.6510035e-06 -3.6407529e-06 -3.6519557e-06) to (6.8528154 6.8528154 6.8528154) with tilt (2.3248452e-13 6.4049668e-09 -1.5115915e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812897 estimated absolute RMS force accuracy = 1.579456e-05 estimated relative force accuracy = 1.0968715e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.039380538 -12.276148 563336.26 531078.55 564765.32 0.17783596 5582.583 -0.32877146 -12.276148 563336.26 531078.55 564765.32 0.17783596 5582.583 -0.32877146 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28060 ave 28060 max 28060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28060 Ave neighs/atom = 1403 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6519147e-06 -3.6407529e-06 -3.6519557e-06) to (6.8545256 6.8528154 6.8528154) with tilt (2.3248452e-13 6.4049668e-09 -1.5115915e-12) triclinic box = (-3.6519147e-06 -3.6416615e-06 -3.6519557e-06) to (6.8545256 6.8545256 6.8528154) with tilt (2.3248452e-13 6.4049668e-09 -1.5115915e-12) triclinic box = (-3.6519147e-06 -3.6416615e-06 -3.6528671e-06) to (6.8545256 6.8545256 6.8545256) with tilt (2.3248452e-13 6.4049668e-09 -1.5115915e-12) triclinic box = (-3.6519147e-06 -3.6416615e-06 -3.6528671e-06) to (6.8545256 6.8545256 6.8545256) with tilt (2.3254254e-13 6.4049668e-09 -1.5115915e-12) triclinic box = (-3.6519147e-06 -3.6416615e-06 -3.6528671e-06) to (6.8545256 6.8545256 6.8545256) with tilt (2.3254254e-13 6.4065652e-09 -1.5115915e-12) triclinic box = (-3.6519147e-06 -3.6416615e-06 -3.6528671e-06) to (6.8545256 6.8545256 6.8545256) with tilt (2.3254254e-13 6.4065652e-09 -1.5119688e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18128712 estimated absolute RMS force accuracy = 1.5793562e-05 estimated relative force accuracy = 1.0968022e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.044711957 -12.275178 562084.96 529830.71 563509.62 0.14975512 5651.3465 -0.33598205 -12.275178 562084.96 529830.71 563509.62 0.14975512 5651.3465 -0.33598205 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28034 ave 28034 max 28034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28034 Ave neighs/atom = 1401.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6528258e-06 -3.6416615e-06 -3.6528671e-06) to (6.8562358 6.8545256 6.8545256) with tilt (2.3254254e-13 6.4065652e-09 -1.5119688e-12) triclinic box = (-3.6528258e-06 -3.6425701e-06 -3.6528671e-06) to (6.8562358 6.8562358 6.8545256) with tilt (2.3254254e-13 6.4065652e-09 -1.5119688e-12) triclinic box = (-3.6528258e-06 -3.6425701e-06 -3.6537785e-06) to (6.8562358 6.8562358 6.8562358) with tilt (2.3254254e-13 6.4065652e-09 -1.5119688e-12) triclinic box = (-3.6528258e-06 -3.6425701e-06 -3.6537785e-06) to (6.8562358 6.8562358 6.8562358) with tilt (2.3260056e-13 6.4065652e-09 -1.5119688e-12) triclinic box = (-3.6528258e-06 -3.6425701e-06 -3.6537785e-06) to (6.8562358 6.8562358 6.8562358) with tilt (2.3260056e-13 6.4081637e-09 -1.5119688e-12) triclinic box = (-3.6528258e-06 -3.6425701e-06 -3.6537785e-06) to (6.8562358 6.8562358 6.8562358) with tilt (2.3260056e-13 6.4081637e-09 -1.512346e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18128454 estimated absolute RMS force accuracy = 1.5792565e-05 estimated relative force accuracy = 1.096733e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.050047738 -12.274214 560836.56 528587.52 562256.5 0.18515624 5720.0103 -0.33014699 -12.274214 560836.56 528587.52 562256.5 0.18515624 5720.0103 -0.33014699 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28026 ave 28026 max 28026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28026 Ave neighs/atom = 1401.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.653737e-06 -3.6425701e-06 -3.6537785e-06) to (6.857946 6.8562358 6.8562358) with tilt (2.3260056e-13 6.4081637e-09 -1.512346e-12) triclinic box = (-3.653737e-06 -3.6434787e-06 -3.6537785e-06) to (6.857946 6.857946 6.8562358) with tilt (2.3260056e-13 6.4081637e-09 -1.512346e-12) triclinic box = (-3.653737e-06 -3.6434787e-06 -3.6546899e-06) to (6.857946 6.857946 6.857946) with tilt (2.3260056e-13 6.4081637e-09 -1.512346e-12) triclinic box = (-3.653737e-06 -3.6434787e-06 -3.6546899e-06) to (6.857946 6.857946 6.857946) with tilt (2.3265858e-13 6.4081637e-09 -1.512346e-12) triclinic box = (-3.653737e-06 -3.6434787e-06 -3.6546899e-06) to (6.857946 6.857946 6.857946) with tilt (2.3265858e-13 6.4097621e-09 -1.512346e-12) triclinic box = (-3.653737e-06 -3.6434787e-06 -3.6546899e-06) to (6.857946 6.857946 6.857946) with tilt (2.3265858e-13 6.4097621e-09 -1.5127233e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18128196 estimated absolute RMS force accuracy = 1.579157e-05 estimated relative force accuracy = 1.0966638e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.055368656 -12.273239 559591.71 527346.77 561006.2 0.17538979 5788.7727 -0.32119687 -12.273239 559591.71 527346.77 561006.2 0.17538979 5788.7727 -0.32119687 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 1399.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6546482e-06 -3.6434787e-06 -3.6546899e-06) to (6.8596562 6.857946 6.857946) with tilt (2.3265858e-13 6.4097621e-09 -1.5127233e-12) triclinic box = (-3.6546482e-06 -3.6443873e-06 -3.6546899e-06) to (6.8596562 6.8596562 6.857946) with tilt (2.3265858e-13 6.4097621e-09 -1.5127233e-12) triclinic box = (-3.6546482e-06 -3.6443873e-06 -3.6556013e-06) to (6.8596562 6.8596562 6.8596562) with tilt (2.3265858e-13 6.4097621e-09 -1.5127233e-12) triclinic box = (-3.6546482e-06 -3.6443873e-06 -3.6556013e-06) to (6.8596562 6.8596562 6.8596562) with tilt (2.327166e-13 6.4097621e-09 -1.5127233e-12) triclinic box = (-3.6546482e-06 -3.6443873e-06 -3.6556013e-06) to (6.8596562 6.8596562 6.8596562) with tilt (2.327166e-13 6.4113606e-09 -1.5127233e-12) triclinic box = (-3.6546482e-06 -3.6443873e-06 -3.6556013e-06) to (6.8596562 6.8596562 6.8596562) with tilt (2.327166e-13 6.4113606e-09 -1.5131005e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18127938 estimated absolute RMS force accuracy = 1.5790575e-05 estimated relative force accuracy = 1.0965947e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.060667641 -12.272269 558347.59 526106.05 559758.54 0.19030966 5857.0653 -0.33276465 -12.272269 558347.59 526106.05 559758.54 0.19030966 5857.0653 -0.33276465 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 1396.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6555593e-06 -3.6443873e-06 -3.6556013e-06) to (6.8613664 6.8596562 6.8596562) with tilt (2.327166e-13 6.4113606e-09 -1.5131005e-12) triclinic box = (-3.6555593e-06 -3.6452959e-06 -3.6556013e-06) to (6.8613664 6.8613664 6.8596562) with tilt (2.327166e-13 6.4113606e-09 -1.5131005e-12) triclinic box = (-3.6555593e-06 -3.6452959e-06 -3.6565127e-06) to (6.8613664 6.8613664 6.8613664) with tilt (2.327166e-13 6.4113606e-09 -1.5131005e-12) triclinic box = (-3.6555593e-06 -3.6452959e-06 -3.6565127e-06) to (6.8613664 6.8613664 6.8613664) with tilt (2.3277462e-13 6.4113606e-09 -1.5131005e-12) triclinic box = (-3.6555593e-06 -3.6452959e-06 -3.6565127e-06) to (6.8613664 6.8613664 6.8613664) with tilt (2.3277462e-13 6.412959e-09 -1.5131005e-12) triclinic box = (-3.6555593e-06 -3.6452959e-06 -3.6565127e-06) to (6.8613664 6.8613664 6.8613664) with tilt (2.3277462e-13 6.412959e-09 -1.5134777e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812768 estimated absolute RMS force accuracy = 1.5789581e-05 estimated relative force accuracy = 1.0965257e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.065952702 -12.271292 557107.57 524871.02 558514.3 0.19863957 5925.4632 -0.33299837 -12.271292 557107.57 524871.02 558514.3 0.19863957 5925.4632 -0.33299837 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27904 Ave neighs/atom = 1395.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6564705e-06 -3.6452959e-06 -3.6565127e-06) to (6.8630767 6.8613664 6.8613664) with tilt (2.3277462e-13 6.412959e-09 -1.5134777e-12) triclinic box = (-3.6564705e-06 -3.6462045e-06 -3.6565127e-06) to (6.8630767 6.8630766 6.8613664) with tilt (2.3277462e-13 6.412959e-09 -1.5134777e-12) triclinic box = (-3.6564705e-06 -3.6462045e-06 -3.6574241e-06) to (6.8630767 6.8630766 6.8630767) with tilt (2.3277462e-13 6.412959e-09 -1.5134777e-12) triclinic box = (-3.6564705e-06 -3.6462045e-06 -3.6574241e-06) to (6.8630767 6.8630766 6.8630767) with tilt (2.3283264e-13 6.412959e-09 -1.5134777e-12) triclinic box = (-3.6564705e-06 -3.6462045e-06 -3.6574241e-06) to (6.8630767 6.8630766 6.8630767) with tilt (2.3283264e-13 6.4145575e-09 -1.5134777e-12) triclinic box = (-3.6564705e-06 -3.6462045e-06 -3.6574241e-06) to (6.8630767 6.8630766 6.8630767) with tilt (2.3283264e-13 6.4145575e-09 -1.513855e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18127422 estimated absolute RMS force accuracy = 1.5788587e-05 estimated relative force accuracy = 1.0964567e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.071232594 -12.270313 555870.43 523639.16 557273.18 0.17854981 5993.0096 -0.34033671 -12.270313 555870.43 523639.16 557273.18 0.17854981 5993.0096 -0.34033671 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 1394.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6573816e-06 -3.6462045e-06 -3.6574241e-06) to (6.8647869 6.8630766 6.8630767) with tilt (2.3283264e-13 6.4145575e-09 -1.513855e-12) triclinic box = (-3.6573816e-06 -3.6471131e-06 -3.6574241e-06) to (6.8647869 6.8647869 6.8630767) with tilt (2.3283264e-13 6.4145575e-09 -1.513855e-12) triclinic box = (-3.6573816e-06 -3.6471131e-06 -3.6583355e-06) to (6.8647869 6.8647869 6.8647869) with tilt (2.3283264e-13 6.4145575e-09 -1.513855e-12) triclinic box = (-3.6573816e-06 -3.6471131e-06 -3.6583355e-06) to (6.8647869 6.8647869 6.8647869) with tilt (2.3289066e-13 6.4145575e-09 -1.513855e-12) triclinic box = (-3.6573816e-06 -3.6471131e-06 -3.6583355e-06) to (6.8647869 6.8647869 6.8647869) with tilt (2.3289066e-13 6.4161559e-09 -1.513855e-12) triclinic box = (-3.6573816e-06 -3.6471131e-06 -3.6583355e-06) to (6.8647869 6.8647869 6.8647869) with tilt (2.3289066e-13 6.4161559e-09 -1.5142322e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18127165 estimated absolute RMS force accuracy = 1.5787595e-05 estimated relative force accuracy = 1.0963878e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.076488766 -12.269334 554635.22 522408.3 556034.08 0.20039922 6060.5557 -0.32632993 -12.269334 554635.22 522408.3 556034.08 0.20039922 6060.5557 -0.32632993 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 1393.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6582928e-06 -3.6471131e-06 -3.6583355e-06) to (6.8664971 6.8647869 6.8647869) with tilt (2.3289066e-13 6.4161559e-09 -1.5142322e-12) triclinic box = (-3.6582928e-06 -3.6480217e-06 -3.6583355e-06) to (6.8664971 6.8664971 6.8647869) with tilt (2.3289066e-13 6.4161559e-09 -1.5142322e-12) triclinic box = (-3.6582928e-06 -3.6480217e-06 -3.6592469e-06) to (6.8664971 6.8664971 6.8664971) with tilt (2.3289066e-13 6.4161559e-09 -1.5142322e-12) triclinic box = (-3.6582928e-06 -3.6480217e-06 -3.6592469e-06) to (6.8664971 6.8664971 6.8664971) with tilt (2.3294868e-13 6.4161559e-09 -1.5142322e-12) triclinic box = (-3.6582928e-06 -3.6480217e-06 -3.6592469e-06) to (6.8664971 6.8664971 6.8664971) with tilt (2.3294868e-13 6.4177544e-09 -1.5142322e-12) triclinic box = (-3.6582928e-06 -3.6480217e-06 -3.6592469e-06) to (6.8664971 6.8664971 6.8664971) with tilt (2.3294868e-13 6.4177544e-09 -1.5146094e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18126907 estimated absolute RMS force accuracy = 1.5786604e-05 estimated relative force accuracy = 1.096319e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.081730505 -12.268349 553403.09 521181.61 554798.52 0.19361231 6127.6362 -0.32296608 -12.268349 553403.09 521181.61 554798.52 0.19361231 6127.6362 -0.32296608 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 1390.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6592039e-06 -3.6480217e-06 -3.6592469e-06) to (6.8682073 6.8664971 6.8664971) with tilt (2.3294868e-13 6.4177544e-09 -1.5146094e-12) triclinic box = (-3.6592039e-06 -3.6489303e-06 -3.6592469e-06) to (6.8682073 6.8682073 6.8664971) with tilt (2.3294868e-13 6.4177544e-09 -1.5146094e-12) triclinic box = (-3.6592039e-06 -3.6489303e-06 -3.6601583e-06) to (6.8682073 6.8682073 6.8682073) with tilt (2.3294868e-13 6.4177544e-09 -1.5146094e-12) triclinic box = (-3.6592039e-06 -3.6489303e-06 -3.6601583e-06) to (6.8682073 6.8682073 6.8682073) with tilt (2.330067e-13 6.4177544e-09 -1.5146094e-12) triclinic box = (-3.6592039e-06 -3.6489303e-06 -3.6601583e-06) to (6.8682073 6.8682073 6.8682073) with tilt (2.330067e-13 6.4193528e-09 -1.5146094e-12) triclinic box = (-3.6592039e-06 -3.6489303e-06 -3.6601583e-06) to (6.8682073 6.8682073 6.8682073) with tilt (2.330067e-13 6.4193528e-09 -1.5149867e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18126649 estimated absolute RMS force accuracy = 1.5785614e-05 estimated relative force accuracy = 1.0962502e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.086966631 -12.267363 552173.49 519956.6 553564.29 0.19176079 6195.046 -0.34354552 -12.267363 552173.49 519956.6 553564.29 0.19176079 6195.046 -0.34354552 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 1388.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6601151e-06 -3.6489303e-06 -3.6601583e-06) to (6.8699175 6.8682073 6.8682073) with tilt (2.330067e-13 6.4193528e-09 -1.5149867e-12) triclinic box = (-3.6601151e-06 -3.6498389e-06 -3.6601583e-06) to (6.8699175 6.8699175 6.8682073) with tilt (2.330067e-13 6.4193528e-09 -1.5149867e-12) triclinic box = (-3.6601151e-06 -3.6498389e-06 -3.6610697e-06) to (6.8699175 6.8699175 6.8699175) with tilt (2.330067e-13 6.4193528e-09 -1.5149867e-12) triclinic box = (-3.6601151e-06 -3.6498389e-06 -3.6610697e-06) to (6.8699175 6.8699175 6.8699175) with tilt (2.3306472e-13 6.4193528e-09 -1.5149867e-12) triclinic box = (-3.6601151e-06 -3.6498389e-06 -3.6610697e-06) to (6.8699175 6.8699175 6.8699175) with tilt (2.3306472e-13 6.4209512e-09 -1.5149867e-12) triclinic box = (-3.6601151e-06 -3.6498389e-06 -3.6610697e-06) to (6.8699175 6.8699175 6.8699175) with tilt (2.3306472e-13 6.4209512e-09 -1.5153639e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18126392 estimated absolute RMS force accuracy = 1.5784624e-05 estimated relative force accuracy = 1.0961815e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.092183293 -12.266377 550946.05 518733.38 552333.23 0.1805083 6262.0431 -0.35019949 -12.266377 550946.05 518733.38 552333.23 0.1805083 6262.0431 -0.35019949 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 1388 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6610262e-06 -3.6498389e-06 -3.6610697e-06) to (6.8716277 6.8699175 6.8699175) with tilt (2.3306472e-13 6.4209512e-09 -1.5153639e-12) triclinic box = (-3.6610262e-06 -3.6507475e-06 -3.6610697e-06) to (6.8716277 6.8716277 6.8699175) with tilt (2.3306472e-13 6.4209512e-09 -1.5153639e-12) triclinic box = (-3.6610262e-06 -3.6507475e-06 -3.661981e-06) to (6.8716277 6.8716277 6.8716277) with tilt (2.3306472e-13 6.4209512e-09 -1.5153639e-12) triclinic box = (-3.6610262e-06 -3.6507475e-06 -3.661981e-06) to (6.8716277 6.8716277 6.8716277) with tilt (2.3312274e-13 6.4209512e-09 -1.5153639e-12) triclinic box = (-3.6610262e-06 -3.6507475e-06 -3.661981e-06) to (6.8716277 6.8716277 6.8716277) with tilt (2.3312274e-13 6.4225497e-09 -1.5153639e-12) triclinic box = (-3.6610262e-06 -3.6507475e-06 -3.661981e-06) to (6.8716277 6.8716277 6.8716277) with tilt (2.3312274e-13 6.4225497e-09 -1.5157412e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18126134 estimated absolute RMS force accuracy = 1.5783636e-05 estimated relative force accuracy = 1.0961128e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.097383431 -12.265385 549719.22 517513.54 551104.74 0.24918562 6329.4645 -0.48054153 -12.265385 549719.22 517513.54 551104.74 0.24918562 6329.4645 -0.48054153 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27736 ave 27736 max 27736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27736 Ave neighs/atom = 1386.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6619374e-06 -3.6507475e-06 -3.661981e-06) to (6.8733379 6.8716277 6.8716277) with tilt (2.3312274e-13 6.4225497e-09 -1.5157412e-12) triclinic box = (-3.6619374e-06 -3.6516561e-06 -3.661981e-06) to (6.8733379 6.8733379 6.8716277) with tilt (2.3312274e-13 6.4225497e-09 -1.5157412e-12) triclinic box = (-3.6619374e-06 -3.6516561e-06 -3.6628924e-06) to (6.8733379 6.8733379 6.8733379) with tilt (2.3312274e-13 6.4225497e-09 -1.5157412e-12) triclinic box = (-3.6619374e-06 -3.6516561e-06 -3.6628924e-06) to (6.8733379 6.8733379 6.8733379) with tilt (2.3318076e-13 6.4225497e-09 -1.5157412e-12) triclinic box = (-3.6619374e-06 -3.6516561e-06 -3.6628924e-06) to (6.8733379 6.8733379 6.8733379) with tilt (2.3318076e-13 6.4241481e-09 -1.5157412e-12) triclinic box = (-3.6619374e-06 -3.6516561e-06 -3.6628924e-06) to (6.8733379 6.8733379 6.8733379) with tilt (2.3318076e-13 6.4241481e-09 -1.5161184e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18125877 estimated absolute RMS force accuracy = 1.5782648e-05 estimated relative force accuracy = 1.0960442e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.1025735 -12.264402 548496.94 516294.99 549877.79 0.17381728 6396.9333 -0.36062597 -12.264402 548496.94 516294.99 549877.79 0.17381728 6396.9333 -0.36062597 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27392 ave 27392 max 27392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27392 Ave neighs/atom = 1369.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6628486e-06 -3.6516561e-06 -3.6628924e-06) to (6.8750481 6.8733379 6.8733379) with tilt (2.3318076e-13 6.4241481e-09 -1.5161184e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6628924e-06) to (6.8750481 6.8750481 6.8733379) with tilt (2.3318076e-13 6.4241481e-09 -1.5161184e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3318076e-13 6.4241481e-09 -1.5161184e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4241481e-09 -1.5161184e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5161184e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812562 estimated absolute RMS force accuracy = 1.5781661e-05 estimated relative force accuracy = 1.0959757e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2669 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0.10774565 -12.263399 547278.14 515081.76 548653.87 0.16879965 6463.4715 -0.32230992 -12.263399 547278.14 515081.76 548653.87 0.16879965 6463.4715 -0.32230992 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27392 ave 27392 max 27392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27392 Ave neighs/atom = 1369.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 537004.58951976615936 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812562 estimated absolute RMS force accuracy = 1.5781661e-05 estimated relative force accuracy = 1.0959757e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2669 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2669 0 -12.263399 547278.14 515081.76 548653.87 0.16879965 6463.4715 -0.32230992 -12.263399 547278.14 515081.76 548653.87 0.16879965 6463.4715 -0.32230992 2670 0 -12.263399 547278.14 515081.76 548653.87 0.16879965 6463.4715 -0.32230992 -12.263399 547278.14 515081.76 548653.87 0.16879965 6463.4715 -0.32230992 Loop time of 0.0181652 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.2633987213575 -12.2633987213575 -12.2633987213575 Force two-norm initial, final = 188.73294 188.73294 Force max component initial, final = 111.2797 111.2797 Final line search alpha, max atom move = 6.8560524e-12 7.6293945e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015539 | 0.015539 | 0.015539 | 0.0 | 85.54 Bond | 5.309e-06 | 5.309e-06 | 5.309e-06 | 0.0 | 0.03 Kspace | 9.0551e-05 | 9.0551e-05 | 9.0551e-05 | 0.0 | 0.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010852 | 0.0010852 | 0.0010852 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.404e-06 | 3.404e-06 | 3.404e-06 | 0.0 | 0.02 Other | | 0.001442 | | | 7.94 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27392 ave 27392 max 27392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27392 Ave neighs/atom = 1369.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812562 estimated absolute RMS force accuracy = 1.5781661e-05 estimated relative force accuracy = 1.0959757e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2670 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2670 0.10774565 -12.263399 547277.94 515081.76 548653.79 0.16853414 6463.379 -0.32247213 -12.263399 547277.94 515081.76 548653.79 0.16853414 6463.379 -0.32247213 2724 0.0027728502 -12.263738 553044.27 516844.38 554226.01 0.22103645 5141.9433 -0.19303373 -12.263738 553044.27 516844.38 554226.01 0.22103645 5141.9433 -0.19303373 Loop time of 0.0482668 on 1 procs for 54 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.2633987213575 -12.2637380904779 -12.2637384566919 Force two-norm initial, final = 0.42799555 0.0098037375 Force max component initial, final = 0.10774565 0.0027728502 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 54 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044542 | 0.044542 | 0.044542 | 0.0 | 92.28 Bond | 1.2318e-05 | 1.2318e-05 | 1.2318e-05 | 0.0 | 0.03 Kspace | 0.00024447 | 0.00024447 | 0.00024447 | 0.0 | 0.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031886 | 0.0031886 | 0.0031886 | 0.0 | 6.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002798 | | | 0.58 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27392 ave 27392 max 27392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27392 Ave neighs/atom = 1369.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 69 =========================== Changing box ... triclinic box = (-3.6445343e-06 -3.6525647e-06 -3.6638038e-06) to (6.8406729 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6445343e-06 -3.6343019e-06 -3.6638038e-06) to (6.8406729 6.8406729 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6445343e-06 -3.6343019e-06 -3.6454848e-06) to (6.8406729 6.8406729 6.8406729) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6445343e-06 -3.6343019e-06 -3.6454848e-06) to (6.8406729 6.8406729 6.8406729) with tilt (2.3207258e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6445343e-06 -3.6343019e-06 -3.6454848e-06) to (6.8406729 6.8406729 6.8406729) with tilt (2.3207258e-13 6.3936178e-09 -1.5164956e-12) triclinic box = (-3.6445343e-06 -3.6343019e-06 -3.6454848e-06) to (6.8406729 6.8406729 6.8406729) with tilt (2.3207258e-13 6.3936178e-09 -1.5089132e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130804 estimated absolute RMS force accuracy = 1.5801671e-05 estimated relative force accuracy = 1.0973653e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.11026688 -12.282595 578287.78 541859.97 579537.19 0.075912841 3746.6063 -0.095511512 -12.282595 578287.78 541859.97 579537.19 0.075912841 3746.6063 -0.095511512 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28206 ave 28206 max 28206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28206 Ave neighs/atom = 1410.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.64545e-06 -3.6343019e-06 -3.6454848e-06) to (6.8423917 6.8406729 6.8406729) with tilt (2.3207258e-13 6.3936178e-09 -1.5089132e-12) triclinic box = (-3.64545e-06 -3.635215e-06 -3.6454848e-06) to (6.8423917 6.8423916 6.8406729) with tilt (2.3207258e-13 6.3936178e-09 -1.5089132e-12) triclinic box = (-3.64545e-06 -3.635215e-06 -3.6464008e-06) to (6.8423917 6.8423916 6.8423917) with tilt (2.3207258e-13 6.3936178e-09 -1.5089132e-12) triclinic box = (-3.64545e-06 -3.635215e-06 -3.6464008e-06) to (6.8423917 6.8423916 6.8423917) with tilt (2.3213089e-13 6.3936178e-09 -1.5089132e-12) triclinic box = (-3.64545e-06 -3.635215e-06 -3.6464008e-06) to (6.8423917 6.8423916 6.8423917) with tilt (2.3213089e-13 6.3952243e-09 -1.5089132e-12) triclinic box = (-3.64545e-06 -3.635215e-06 -3.6464008e-06) to (6.8423917 6.8423916 6.8423917) with tilt (2.3213089e-13 6.3952243e-09 -1.5092923e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130544 estimated absolute RMS force accuracy = 1.5800662e-05 estimated relative force accuracy = 1.0972952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.10462636 -12.28168 576999.07 540581.21 578245.1 0.084528354 3818.1127 -0.10684862 -12.28168 576999.07 540581.21 578245.1 0.084528354 3818.1127 -0.10684862 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28190 ave 28190 max 28190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28190 Ave neighs/atom = 1409.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6463657e-06 -3.635215e-06 -3.6464008e-06) to (6.8441104 6.8423916 6.8423917) with tilt (2.3213089e-13 6.3952243e-09 -1.5092923e-12) triclinic box = (-3.6463657e-06 -3.6361282e-06 -3.6464008e-06) to (6.8441104 6.8441104 6.8423917) with tilt (2.3213089e-13 6.3952243e-09 -1.5092923e-12) triclinic box = (-3.6463657e-06 -3.6361282e-06 -3.6473167e-06) to (6.8441104 6.8441104 6.8441104) with tilt (2.3213089e-13 6.3952243e-09 -1.5092923e-12) triclinic box = (-3.6463657e-06 -3.6361282e-06 -3.6473167e-06) to (6.8441104 6.8441104 6.8441104) with tilt (2.321892e-13 6.3952243e-09 -1.5092923e-12) triclinic box = (-3.6463657e-06 -3.6361282e-06 -3.6473167e-06) to (6.8441104 6.8441104 6.8441104) with tilt (2.321892e-13 6.3968307e-09 -1.5092923e-12) triclinic box = (-3.6463657e-06 -3.6361282e-06 -3.6473167e-06) to (6.8441104 6.8441104 6.8441104) with tilt (2.321892e-13 6.3968307e-09 -1.5096714e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130285 estimated absolute RMS force accuracy = 1.5799653e-05 estimated relative force accuracy = 1.0972252e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.098994247 -12.280759 575713.64 539307.69 576957.07 0.098880277 3890.0941 -0.10813611 -12.280759 575713.64 539307.69 576957.07 0.098880277 3890.0941 -0.10813611 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28164 ave 28164 max 28164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28164 Ave neighs/atom = 1408.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6472815e-06 -3.6361282e-06 -3.6473167e-06) to (6.8458292 6.8441104 6.8441104) with tilt (2.321892e-13 6.3968307e-09 -1.5096714e-12) triclinic box = (-3.6472815e-06 -3.6370413e-06 -3.6473167e-06) to (6.8458292 6.8458292 6.8441104) with tilt (2.321892e-13 6.3968307e-09 -1.5096714e-12) triclinic box = (-3.6472815e-06 -3.6370413e-06 -3.6482327e-06) to (6.8458292 6.8458292 6.8458292) with tilt (2.321892e-13 6.3968307e-09 -1.5096714e-12) triclinic box = (-3.6472815e-06 -3.6370413e-06 -3.6482327e-06) to (6.8458292 6.8458292 6.8458292) with tilt (2.3224751e-13 6.3968307e-09 -1.5096714e-12) triclinic box = (-3.6472815e-06 -3.6370413e-06 -3.6482327e-06) to (6.8458292 6.8458292 6.8458292) with tilt (2.3224751e-13 6.3984372e-09 -1.5096714e-12) triclinic box = (-3.6472815e-06 -3.6370413e-06 -3.6482327e-06) to (6.8458292 6.8458292 6.8458292) with tilt (2.3224751e-13 6.3984372e-09 -1.5100505e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18130025 estimated absolute RMS force accuracy = 1.5798646e-05 estimated relative force accuracy = 1.0971552e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.093392342 -12.279827 574431.58 538037 575671.13 0.054250632 3961.4336 -0.10432418 -12.279827 574431.58 538037 575671.13 0.054250632 3961.4336 -0.10432418 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28124 ave 28124 max 28124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28124 Ave neighs/atom = 1406.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6481972e-06 -3.6370413e-06 -3.6482327e-06) to (6.8475479 6.8458292 6.8458292) with tilt (2.3224751e-13 6.3984372e-09 -1.5100505e-12) triclinic box = (-3.6481972e-06 -3.6379545e-06 -3.6482327e-06) to (6.8475479 6.8475479 6.8458292) with tilt (2.3224751e-13 6.3984372e-09 -1.5100505e-12) triclinic box = (-3.6481972e-06 -3.6379545e-06 -3.6491486e-06) to (6.8475479 6.8475479 6.8475479) with tilt (2.3224751e-13 6.3984372e-09 -1.5100505e-12) triclinic box = (-3.6481972e-06 -3.6379545e-06 -3.6491486e-06) to (6.8475479 6.8475479 6.8475479) with tilt (2.3230582e-13 6.3984372e-09 -1.5100505e-12) triclinic box = (-3.6481972e-06 -3.6379545e-06 -3.6491486e-06) to (6.8475479 6.8475479 6.8475479) with tilt (2.3230582e-13 6.4000436e-09 -1.5100505e-12) triclinic box = (-3.6481972e-06 -3.6379545e-06 -3.6491486e-06) to (6.8475479 6.8475479 6.8475479) with tilt (2.3230582e-13 6.4000436e-09 -1.5104297e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18129765 estimated absolute RMS force accuracy = 1.5797639e-05 estimated relative force accuracy = 1.0970853e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.087795149 -12.278903 573151.72 536768.06 574388.83 0.072935424 4032.9204 -0.09768763 -12.278903 573151.72 536768.06 574388.83 0.072935424 4032.9204 -0.09768763 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28100 ave 28100 max 28100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28100 Ave neighs/atom = 1405 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6491129e-06 -3.6379545e-06 -3.6491486e-06) to (6.8492667 6.8475479 6.8475479) with tilt (2.3230582e-13 6.4000436e-09 -1.5104297e-12) triclinic box = (-3.6491129e-06 -3.6388676e-06 -3.6491486e-06) to (6.8492667 6.8492667 6.8475479) with tilt (2.3230582e-13 6.4000436e-09 -1.5104297e-12) triclinic box = (-3.6491129e-06 -3.6388676e-06 -3.6500646e-06) to (6.8492667 6.8492667 6.8492667) with tilt (2.3230582e-13 6.4000436e-09 -1.5104297e-12) triclinic box = (-3.6491129e-06 -3.6388676e-06 -3.6500646e-06) to (6.8492667 6.8492667 6.8492667) with tilt (2.3236413e-13 6.4000436e-09 -1.5104297e-12) triclinic box = (-3.6491129e-06 -3.6388676e-06 -3.6500646e-06) to (6.8492667 6.8492667 6.8492667) with tilt (2.3236413e-13 6.40165e-09 -1.5104297e-12) triclinic box = (-3.6491129e-06 -3.6388676e-06 -3.6500646e-06) to (6.8492667 6.8492667 6.8492667) with tilt (2.3236413e-13 6.40165e-09 -1.5108088e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18129506 estimated absolute RMS force accuracy = 1.5796633e-05 estimated relative force accuracy = 1.0970155e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.082210549 -12.277976 571874.54 535501.77 573108.68 0.070014534 4104.0973 -0.1049879 -12.277976 571874.54 535501.77 573108.68 0.070014534 4104.0973 -0.1049879 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28084 ave 28084 max 28084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28084 Ave neighs/atom = 1404.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6500286e-06 -3.6388676e-06 -3.6500646e-06) to (6.8509855 6.8492667 6.8492667) with tilt (2.3236413e-13 6.40165e-09 -1.5108088e-12) triclinic box = (-3.6500286e-06 -3.6397807e-06 -3.6500646e-06) to (6.8509855 6.8509855 6.8492667) with tilt (2.3236413e-13 6.40165e-09 -1.5108088e-12) triclinic box = (-3.6500286e-06 -3.6397807e-06 -3.6509805e-06) to (6.8509855 6.8509855 6.8509855) with tilt (2.3236413e-13 6.40165e-09 -1.5108088e-12) triclinic box = (-3.6500286e-06 -3.6397807e-06 -3.6509805e-06) to (6.8509855 6.8509855 6.8509855) with tilt (2.3242244e-13 6.40165e-09 -1.5108088e-12) triclinic box = (-3.6500286e-06 -3.6397807e-06 -3.6509805e-06) to (6.8509855 6.8509855 6.8509855) with tilt (2.3242244e-13 6.4032565e-09 -1.5108088e-12) triclinic box = (-3.6500286e-06 -3.6397807e-06 -3.6509805e-06) to (6.8509855 6.8509855 6.8509855) with tilt (2.3242244e-13 6.4032565e-09 -1.5111879e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18129246 estimated absolute RMS force accuracy = 1.5795629e-05 estimated relative force accuracy = 1.0969457e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.076649059 -12.277045 570599.64 534238.87 571830.01 0.078479834 4174.815 -0.10570629 -12.277045 570599.64 534238.87 571830.01 0.078479834 4174.815 -0.10570629 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28074 ave 28074 max 28074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28074 Ave neighs/atom = 1403.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6509443e-06 -3.6397807e-06 -3.6509805e-06) to (6.8527042 6.8509855 6.8509855) with tilt (2.3242244e-13 6.4032565e-09 -1.5111879e-12) triclinic box = (-3.6509443e-06 -3.6406939e-06 -3.6509805e-06) to (6.8527042 6.8527042 6.8509855) with tilt (2.3242244e-13 6.4032565e-09 -1.5111879e-12) triclinic box = (-3.6509443e-06 -3.6406939e-06 -3.6518965e-06) to (6.8527042 6.8527042 6.8527042) with tilt (2.3242244e-13 6.4032565e-09 -1.5111879e-12) triclinic box = (-3.6509443e-06 -3.6406939e-06 -3.6518965e-06) to (6.8527042 6.8527042 6.8527042) with tilt (2.3248075e-13 6.4032565e-09 -1.5111879e-12) triclinic box = (-3.6509443e-06 -3.6406939e-06 -3.6518965e-06) to (6.8527042 6.8527042 6.8527042) with tilt (2.3248075e-13 6.4048629e-09 -1.5111879e-12) triclinic box = (-3.6509443e-06 -3.6406939e-06 -3.6518965e-06) to (6.8527042 6.8527042 6.8527042) with tilt (2.3248075e-13 6.4048629e-09 -1.511567e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18128987 estimated absolute RMS force accuracy = 1.5794625e-05 estimated relative force accuracy = 1.096876e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.071096474 -12.276102 569330.33 532980.54 570555.41 0.0983455 4245.2466 -0.10133199 -12.276102 569330.33 532980.54 570555.41 0.0983455 4245.2466 -0.10133199 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28050 ave 28050 max 28050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28050 Ave neighs/atom = 1402.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.65186e-06 -3.6406939e-06 -3.6518965e-06) to (6.854423 6.8527042 6.8527042) with tilt (2.3248075e-13 6.4048629e-09 -1.511567e-12) triclinic box = (-3.65186e-06 -3.641607e-06 -3.6518965e-06) to (6.854423 6.854423 6.8527042) with tilt (2.3248075e-13 6.4048629e-09 -1.511567e-12) triclinic box = (-3.65186e-06 -3.641607e-06 -3.6528124e-06) to (6.854423 6.854423 6.854423) with tilt (2.3248075e-13 6.4048629e-09 -1.511567e-12) triclinic box = (-3.65186e-06 -3.641607e-06 -3.6528124e-06) to (6.854423 6.854423 6.854423) with tilt (2.3253906e-13 6.4048629e-09 -1.511567e-12) triclinic box = (-3.65186e-06 -3.641607e-06 -3.6528124e-06) to (6.854423 6.854423 6.854423) with tilt (2.3253906e-13 6.4064693e-09 -1.511567e-12) triclinic box = (-3.65186e-06 -3.641607e-06 -3.6528124e-06) to (6.854423 6.854423 6.854423) with tilt (2.3253906e-13 6.4064693e-09 -1.5119461e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18128727 estimated absolute RMS force accuracy = 1.5793622e-05 estimated relative force accuracy = 1.0968064e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.065558708 -12.27517 568061.34 531721.38 569283.02 0.083076793 4315.5282 -0.097935786 -12.27517 568061.34 531721.38 569283.02 0.083076793 4315.5282 -0.097935786 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28024 ave 28024 max 28024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28024 Ave neighs/atom = 1401.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6527757e-06 -3.641607e-06 -3.6528124e-06) to (6.8561418 6.854423 6.854423) with tilt (2.3253906e-13 6.4064693e-09 -1.5119461e-12) triclinic box = (-3.6527757e-06 -3.6425202e-06 -3.6528124e-06) to (6.8561418 6.8561417 6.854423) with tilt (2.3253906e-13 6.4064693e-09 -1.5119461e-12) triclinic box = (-3.6527757e-06 -3.6425202e-06 -3.6537284e-06) to (6.8561418 6.8561417 6.8561418) with tilt (2.3253906e-13 6.4064693e-09 -1.5119461e-12) triclinic box = (-3.6527757e-06 -3.6425202e-06 -3.6537284e-06) to (6.8561418 6.8561417 6.8561418) with tilt (2.3259737e-13 6.4064693e-09 -1.5119461e-12) triclinic box = (-3.6527757e-06 -3.6425202e-06 -3.6537284e-06) to (6.8561418 6.8561417 6.8561418) with tilt (2.3259737e-13 6.4080758e-09 -1.5119461e-12) triclinic box = (-3.6527757e-06 -3.6425202e-06 -3.6537284e-06) to (6.8561418 6.8561417 6.8561418) with tilt (2.3259737e-13 6.4080758e-09 -1.5123253e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18128468 estimated absolute RMS force accuracy = 1.579262e-05 estimated relative force accuracy = 1.0967368e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.060037638 -12.274238 566794.18 530465.62 568012.17 0.092206436 4385.6776 -0.083331954 -12.274238 566794.18 530465.62 568012.17 0.092206436 4385.6776 -0.083331954 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28000 ave 28000 max 28000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28000 Ave neighs/atom = 1400 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6536914e-06 -3.6425202e-06 -3.6537284e-06) to (6.8578605 6.8561417 6.8561418) with tilt (2.3259737e-13 6.4080758e-09 -1.5123253e-12) triclinic box = (-3.6536914e-06 -3.6434333e-06 -3.6537284e-06) to (6.8578605 6.8578605 6.8561418) with tilt (2.3259737e-13 6.4080758e-09 -1.5123253e-12) triclinic box = (-3.6536914e-06 -3.6434333e-06 -3.6546443e-06) to (6.8578605 6.8578605 6.8578605) with tilt (2.3259737e-13 6.4080758e-09 -1.5123253e-12) triclinic box = (-3.6536914e-06 -3.6434333e-06 -3.6546443e-06) to (6.8578605 6.8578605 6.8578605) with tilt (2.3265568e-13 6.4080758e-09 -1.5123253e-12) triclinic box = (-3.6536914e-06 -3.6434333e-06 -3.6546443e-06) to (6.8578605 6.8578605 6.8578605) with tilt (2.3265568e-13 6.4096822e-09 -1.5123253e-12) triclinic box = (-3.6536914e-06 -3.6434333e-06 -3.6546443e-06) to (6.8578605 6.8578605 6.8578605) with tilt (2.3265568e-13 6.4096822e-09 -1.5127044e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18128209 estimated absolute RMS force accuracy = 1.5791619e-05 estimated relative force accuracy = 1.0966673e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.054536318 -12.273285 565531.45 529215.15 566745.58 0.10634188 4455.6645 -0.088653191 -12.273285 565531.45 529215.15 566745.58 0.10634188 4455.6645 -0.088653191 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 1398.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6546072e-06 -3.6434333e-06 -3.6546443e-06) to (6.8595793 6.8578605 6.8578605) with tilt (2.3265568e-13 6.4096822e-09 -1.5127044e-12) triclinic box = (-3.6546072e-06 -3.6443464e-06 -3.6546443e-06) to (6.8595793 6.8595793 6.8578605) with tilt (2.3265568e-13 6.4096822e-09 -1.5127044e-12) triclinic box = (-3.6546072e-06 -3.6443464e-06 -3.6555603e-06) to (6.8595793 6.8595793 6.8595793) with tilt (2.3265568e-13 6.4096822e-09 -1.5127044e-12) triclinic box = (-3.6546072e-06 -3.6443464e-06 -3.6555603e-06) to (6.8595793 6.8595793 6.8595793) with tilt (2.3271399e-13 6.4096822e-09 -1.5127044e-12) triclinic box = (-3.6546072e-06 -3.6443464e-06 -3.6555603e-06) to (6.8595793 6.8595793 6.8595793) with tilt (2.3271399e-13 6.4112887e-09 -1.5127044e-12) triclinic box = (-3.6546072e-06 -3.6443464e-06 -3.6555603e-06) to (6.8595793 6.8595793 6.8595793) with tilt (2.3271399e-13 6.4112887e-09 -1.5130835e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812795 estimated absolute RMS force accuracy = 1.5790619e-05 estimated relative force accuracy = 1.0965978e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.049039129 -12.272348 564270.79 527963.7 565480.65 0.07635119 4525.1706 -0.10127084 -12.272348 564270.79 527963.7 565480.65 0.07635119 4525.1706 -0.10127084 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 1396.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6555229e-06 -3.6443464e-06 -3.6555603e-06) to (6.861298 6.8595793 6.8595793) with tilt (2.3271399e-13 6.4112887e-09 -1.5130835e-12) triclinic box = (-3.6555229e-06 -3.6452596e-06 -3.6555603e-06) to (6.861298 6.861298 6.8595793) with tilt (2.3271399e-13 6.4112887e-09 -1.5130835e-12) triclinic box = (-3.6555229e-06 -3.6452596e-06 -3.6564762e-06) to (6.861298 6.861298 6.861298) with tilt (2.3271399e-13 6.4112887e-09 -1.5130835e-12) triclinic box = (-3.6555229e-06 -3.6452596e-06 -3.6564762e-06) to (6.861298 6.861298 6.861298) with tilt (2.327723e-13 6.4112887e-09 -1.5130835e-12) triclinic box = (-3.6555229e-06 -3.6452596e-06 -3.6564762e-06) to (6.861298 6.861298 6.861298) with tilt (2.327723e-13 6.4128951e-09 -1.5130835e-12) triclinic box = (-3.6555229e-06 -3.6452596e-06 -3.6564762e-06) to (6.861298 6.861298 6.861298) with tilt (2.327723e-13 6.4128951e-09 -1.5134626e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18127691 estimated absolute RMS force accuracy = 1.578962e-05 estimated relative force accuracy = 1.0965284e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.043570804 -12.271399 563012.68 526718.19 564220.11 0.076925479 4594.2622 -0.096969346 -12.271399 563012.68 526718.19 564220.11 0.076925479 4594.2622 -0.096969346 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 1394.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6564386e-06 -3.6452596e-06 -3.6564762e-06) to (6.8630168 6.861298 6.861298) with tilt (2.327723e-13 6.4128951e-09 -1.5134626e-12) triclinic box = (-3.6564386e-06 -3.6461727e-06 -3.6564762e-06) to (6.8630168 6.8630168 6.861298) with tilt (2.327723e-13 6.4128951e-09 -1.5134626e-12) triclinic box = (-3.6564386e-06 -3.6461727e-06 -3.6573922e-06) to (6.8630168 6.8630168 6.8630168) with tilt (2.327723e-13 6.4128951e-09 -1.5134626e-12) triclinic box = (-3.6564386e-06 -3.6461727e-06 -3.6573922e-06) to (6.8630168 6.8630168 6.8630168) with tilt (2.3283061e-13 6.4128951e-09 -1.5134626e-12) triclinic box = (-3.6564386e-06 -3.6461727e-06 -3.6573922e-06) to (6.8630168 6.8630168 6.8630168) with tilt (2.3283061e-13 6.4145015e-09 -1.5134626e-12) triclinic box = (-3.6564386e-06 -3.6461727e-06 -3.6573922e-06) to (6.8630168 6.8630168 6.8630168) with tilt (2.3283061e-13 6.4145015e-09 -1.5138418e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18127431 estimated absolute RMS force accuracy = 1.5788622e-05 estimated relative force accuracy = 1.0964591e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.03809853 -12.270451 561756.63 525474.53 562960.61 0.075376226 4663.4865 -0.097386885 -12.270451 561756.63 525474.53 562960.61 0.075376226 4663.4865 -0.097386885 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27880 ave 27880 max 27880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27880 Ave neighs/atom = 1394 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6573543e-06 -3.6461727e-06 -3.6573922e-06) to (6.8647356 6.8630168 6.8630168) with tilt (2.3283061e-13 6.4145015e-09 -1.5138418e-12) triclinic box = (-3.6573543e-06 -3.6470859e-06 -3.6573922e-06) to (6.8647356 6.8647356 6.8630168) with tilt (2.3283061e-13 6.4145015e-09 -1.5138418e-12) triclinic box = (-3.6573543e-06 -3.6470859e-06 -3.6583081e-06) to (6.8647356 6.8647356 6.8647356) with tilt (2.3283061e-13 6.4145015e-09 -1.5138418e-12) triclinic box = (-3.6573543e-06 -3.6470859e-06 -3.6583081e-06) to (6.8647356 6.8647356 6.8647356) with tilt (2.3288892e-13 6.4145015e-09 -1.5138418e-12) triclinic box = (-3.6573543e-06 -3.6470859e-06 -3.6583081e-06) to (6.8647356 6.8647356 6.8647356) with tilt (2.3288892e-13 6.416108e-09 -1.5138418e-12) triclinic box = (-3.6573543e-06 -3.6470859e-06 -3.6583081e-06) to (6.8647356 6.8647356 6.8647356) with tilt (2.3288892e-13 6.416108e-09 -1.5142209e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18127172 estimated absolute RMS force accuracy = 1.5787625e-05 estimated relative force accuracy = 1.0963899e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.032654304 -12.269498 560504.61 524233.9 561705.46 0.080646766 4732.4786 -0.096368882 -12.269498 560504.61 524233.9 561705.46 0.080646766 4732.4786 -0.096368882 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27848 ave 27848 max 27848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27848 Ave neighs/atom = 1392.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.65827e-06 -3.6470859e-06 -3.6583081e-06) to (6.8664543 6.8647356 6.8647356) with tilt (2.3288892e-13 6.416108e-09 -1.5142209e-12) triclinic box = (-3.65827e-06 -3.647999e-06 -3.6583081e-06) to (6.8664543 6.8664543 6.8647356) with tilt (2.3288892e-13 6.416108e-09 -1.5142209e-12) triclinic box = (-3.65827e-06 -3.647999e-06 -3.6592241e-06) to (6.8664543 6.8664543 6.8664543) with tilt (2.3288892e-13 6.416108e-09 -1.5142209e-12) triclinic box = (-3.65827e-06 -3.647999e-06 -3.6592241e-06) to (6.8664543 6.8664543 6.8664543) with tilt (2.3294723e-13 6.416108e-09 -1.5142209e-12) triclinic box = (-3.65827e-06 -3.647999e-06 -3.6592241e-06) to (6.8664543 6.8664543 6.8664543) with tilt (2.3294723e-13 6.4177144e-09 -1.5142209e-12) triclinic box = (-3.65827e-06 -3.647999e-06 -3.6592241e-06) to (6.8664543 6.8664543 6.8664543) with tilt (2.3294723e-13 6.4177144e-09 -1.5146e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18126914 estimated absolute RMS force accuracy = 1.5786629e-05 estimated relative force accuracy = 1.0963207e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.02721991 -12.268543 559254.85 522995.78 560452.38 0.078340077 4801.3569 -0.096291797 -12.268543 559254.85 522995.78 560452.38 0.078340077 4801.3569 -0.096291797 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 1390 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6591857e-06 -3.647999e-06 -3.6592241e-06) to (6.8681731 6.8664543 6.8664543) with tilt (2.3294723e-13 6.4177144e-09 -1.5146e-12) triclinic box = (-3.6591857e-06 -3.6489122e-06 -3.6592241e-06) to (6.8681731 6.8681731 6.8664543) with tilt (2.3294723e-13 6.4177144e-09 -1.5146e-12) triclinic box = (-3.6591857e-06 -3.6489122e-06 -3.66014e-06) to (6.8681731 6.8681731 6.8681731) with tilt (2.3294723e-13 6.4177144e-09 -1.5146e-12) triclinic box = (-3.6591857e-06 -3.6489122e-06 -3.66014e-06) to (6.8681731 6.8681731 6.8681731) with tilt (2.3300554e-13 6.4177144e-09 -1.5146e-12) triclinic box = (-3.6591857e-06 -3.6489122e-06 -3.66014e-06) to (6.8681731 6.8681731 6.8681731) with tilt (2.3300554e-13 6.4193208e-09 -1.5146e-12) triclinic box = (-3.6591857e-06 -3.6489122e-06 -3.66014e-06) to (6.8681731 6.8681731 6.8681731) with tilt (2.3300554e-13 6.4193208e-09 -1.5149791e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18126655 estimated absolute RMS force accuracy = 1.5785633e-05 estimated relative force accuracy = 1.0962516e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.021797595 -12.267586 558006.36 521759.09 559201.14 0.079273562 4869.944 -0.10052192 -12.267586 558006.36 521759.09 559201.14 0.079273562 4869.944 -0.10052192 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27752 Ave neighs/atom = 1387.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6601014e-06 -3.6489122e-06 -3.66014e-06) to (6.8698918 6.8681731 6.8681731) with tilt (2.3300554e-13 6.4193208e-09 -1.5149791e-12) triclinic box = (-3.6601014e-06 -3.6498253e-06 -3.66014e-06) to (6.8698918 6.8698918 6.8681731) with tilt (2.3300554e-13 6.4193208e-09 -1.5149791e-12) triclinic box = (-3.6601014e-06 -3.6498253e-06 -3.661056e-06) to (6.8698918 6.8698918 6.8698918) with tilt (2.3300554e-13 6.4193208e-09 -1.5149791e-12) triclinic box = (-3.6601014e-06 -3.6498253e-06 -3.661056e-06) to (6.8698918 6.8698918 6.8698918) with tilt (2.3306385e-13 6.4193208e-09 -1.5149791e-12) triclinic box = (-3.6601014e-06 -3.6498253e-06 -3.661056e-06) to (6.8698918 6.8698918 6.8698918) with tilt (2.3306385e-13 6.4209273e-09 -1.5149791e-12) triclinic box = (-3.6601014e-06 -3.6498253e-06 -3.661056e-06) to (6.8698918 6.8698918 6.8698918) with tilt (2.3306385e-13 6.4209273e-09 -1.5153583e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18126396 estimated absolute RMS force accuracy = 1.5784639e-05 estimated relative force accuracy = 1.0961825e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.016388606 -12.266631 556761.04 520525.66 557953.13 0.077357917 4938.528 -0.11971417 -12.266631 556761.04 520525.66 557953.13 0.077357917 4938.528 -0.11971417 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27744 ave 27744 max 27744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27744 Ave neighs/atom = 1387.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6610171e-06 -3.6498253e-06 -3.661056e-06) to (6.8716106 6.8698918 6.8698918) with tilt (2.3306385e-13 6.4209273e-09 -1.5153583e-12) triclinic box = (-3.6610171e-06 -3.6507384e-06 -3.661056e-06) to (6.8716106 6.8716106 6.8698918) with tilt (2.3306385e-13 6.4209273e-09 -1.5153583e-12) triclinic box = (-3.6610171e-06 -3.6507384e-06 -3.6619719e-06) to (6.8716106 6.8716106 6.8716106) with tilt (2.3306385e-13 6.4209273e-09 -1.5153583e-12) triclinic box = (-3.6610171e-06 -3.6507384e-06 -3.6619719e-06) to (6.8716106 6.8716106 6.8716106) with tilt (2.3312216e-13 6.4209273e-09 -1.5153583e-12) triclinic box = (-3.6610171e-06 -3.6507384e-06 -3.6619719e-06) to (6.8716106 6.8716106 6.8716106) with tilt (2.3312216e-13 6.4225337e-09 -1.5153583e-12) triclinic box = (-3.6610171e-06 -3.6507384e-06 -3.6619719e-06) to (6.8716106 6.8716106 6.8716106) with tilt (2.3312216e-13 6.4225337e-09 -1.5157374e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18126137 estimated absolute RMS force accuracy = 1.5783646e-05 estimated relative force accuracy = 1.0961135e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.011006366 -12.265661 555520.3 519296.35 556708.64 0.063919497 5006.0586 -0.086972837 -12.265661 555520.3 519296.35 556708.64 0.063919497 5006.0586 -0.086972837 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27728 ave 27728 max 27728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27728 Ave neighs/atom = 1386.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6619328e-06 -3.6507384e-06 -3.6619719e-06) to (6.8733294 6.8716106 6.8716106) with tilt (2.3312216e-13 6.4225337e-09 -1.5157374e-12) triclinic box = (-3.6619328e-06 -3.6516516e-06 -3.6619719e-06) to (6.8733294 6.8733294 6.8716106) with tilt (2.3312216e-13 6.4225337e-09 -1.5157374e-12) triclinic box = (-3.6619328e-06 -3.6516516e-06 -3.6628879e-06) to (6.8733294 6.8733294 6.8733294) with tilt (2.3312216e-13 6.4225337e-09 -1.5157374e-12) triclinic box = (-3.6619328e-06 -3.6516516e-06 -3.6628879e-06) to (6.8733294 6.8733294 6.8733294) with tilt (2.3318047e-13 6.4225337e-09 -1.5157374e-12) triclinic box = (-3.6619328e-06 -3.6516516e-06 -3.6628879e-06) to (6.8733294 6.8733294 6.8733294) with tilt (2.3318047e-13 6.4241401e-09 -1.5157374e-12) triclinic box = (-3.6619328e-06 -3.6516516e-06 -3.6628879e-06) to (6.8733294 6.8733294 6.8733294) with tilt (2.3318047e-13 6.4241401e-09 -1.5161165e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18125878 estimated absolute RMS force accuracy = 1.5782653e-05 estimated relative force accuracy = 1.0960446e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.0057982524 -12.264705 554282.33 518069.21 555466.24 0.083915883 5073.506 -0.096704101 -12.264705 554282.33 518069.21 555466.24 0.083915883 5073.506 -0.096704101 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27384 ave 27384 max 27384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27384 Ave neighs/atom = 1369.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6628486e-06 -3.6516516e-06 -3.6628879e-06) to (6.8750481 6.8733294 6.8733294) with tilt (2.3318047e-13 6.4241401e-09 -1.5161165e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6628879e-06) to (6.8750481 6.8750481 6.8733294) with tilt (2.3318047e-13 6.4241401e-09 -1.5161165e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3318047e-13 6.4241401e-09 -1.5161165e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4241401e-09 -1.5161165e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5161165e-12) triclinic box = (-3.6628486e-06 -3.6525647e-06 -3.6638038e-06) to (6.8750481 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812562 estimated absolute RMS force accuracy = 1.5781661e-05 estimated relative force accuracy = 1.0959757e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.0027728502 -12.263738 553044.27 516844.38 554226.01 0.22103644 5141.9433 -0.19303373 -12.263738 553044.27 516844.38 554226.01 0.22103644 5141.9433 -0.19303373 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27384 ave 27384 max 27384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27384 Ave neighs/atom = 1369.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6637643e-06 -3.6525647e-06 -3.6638038e-06) to (6.8767669 6.8750481 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6637643e-06 -3.6534779e-06 -3.6638038e-06) to (6.8767669 6.8767669 6.8750481) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6637643e-06 -3.6534779e-06 -3.6647198e-06) to (6.8767669 6.8767669 6.8767669) with tilt (2.3323878e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6637643e-06 -3.6534779e-06 -3.6647198e-06) to (6.8767669 6.8767669 6.8767669) with tilt (2.3329709e-13 6.4257466e-09 -1.5164956e-12) triclinic box = (-3.6637643e-06 -3.6534779e-06 -3.6647198e-06) to (6.8767669 6.8767669 6.8767669) with tilt (2.3329709e-13 6.427353e-09 -1.5164956e-12) triclinic box = (-3.6637643e-06 -3.6534779e-06 -3.6647198e-06) to (6.8767669 6.8767669 6.8767669) with tilt (2.3329709e-13 6.427353e-09 -1.5168748e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18125361 estimated absolute RMS force accuracy = 1.5780671e-05 estimated relative force accuracy = 1.0959069e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.0070189767 -12.262765 551810.32 515623.14 552990.37 0.07157377 5209.3457 -0.096373489 -12.262765 551810.32 515623.14 552990.37 0.07157377 5209.3457 -0.096373489 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27344 ave 27344 max 27344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27344 Ave neighs/atom = 1367.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.66468e-06 -3.6534779e-06 -3.6647198e-06) to (6.8784857 6.8767669 6.8767669) with tilt (2.3329709e-13 6.427353e-09 -1.5168748e-12) triclinic box = (-3.66468e-06 -3.654391e-06 -3.6647198e-06) to (6.8784857 6.8784856 6.8767669) with tilt (2.3329709e-13 6.427353e-09 -1.5168748e-12) triclinic box = (-3.66468e-06 -3.654391e-06 -3.6656357e-06) to (6.8784857 6.8784856 6.8784857) with tilt (2.3329709e-13 6.427353e-09 -1.5168748e-12) triclinic box = (-3.66468e-06 -3.654391e-06 -3.6656357e-06) to (6.8784857 6.8784856 6.8784857) with tilt (2.333554e-13 6.427353e-09 -1.5168748e-12) triclinic box = (-3.66468e-06 -3.654391e-06 -3.6656357e-06) to (6.8784857 6.8784856 6.8784857) with tilt (2.333554e-13 6.4289595e-09 -1.5168748e-12) triclinic box = (-3.66468e-06 -3.654391e-06 -3.6656357e-06) to (6.8784857 6.8784856 6.8784857) with tilt (2.333554e-13 6.4289595e-09 -1.5172539e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18125103 estimated absolute RMS force accuracy = 1.5779681e-05 estimated relative force accuracy = 1.0958382e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.012433417 -12.261797 550579.54 514403.56 551754.17 0.075563903 5276.6137 -0.1053129 -12.261797 550579.54 514403.56 551754.17 0.075563903 5276.6137 -0.1053129 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27304 ave 27304 max 27304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27304 Ave neighs/atom = 1365.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6655957e-06 -3.654391e-06 -3.6656357e-06) to (6.8802044 6.8784856 6.8784857) with tilt (2.333554e-13 6.4289595e-09 -1.5172539e-12) triclinic box = (-3.6655957e-06 -3.6553041e-06 -3.6656357e-06) to (6.8802044 6.8802044 6.8784857) with tilt (2.333554e-13 6.4289595e-09 -1.5172539e-12) triclinic box = (-3.6655957e-06 -3.6553041e-06 -3.6665517e-06) to (6.8802044 6.8802044 6.8802044) with tilt (2.333554e-13 6.4289595e-09 -1.5172539e-12) triclinic box = (-3.6655957e-06 -3.6553041e-06 -3.6665517e-06) to (6.8802044 6.8802044 6.8802044) with tilt (2.3341371e-13 6.4289595e-09 -1.5172539e-12) triclinic box = (-3.6655957e-06 -3.6553041e-06 -3.6665517e-06) to (6.8802044 6.8802044 6.8802044) with tilt (2.3341371e-13 6.4305659e-09 -1.5172539e-12) triclinic box = (-3.6655957e-06 -3.6553041e-06 -3.6665517e-06) to (6.8802044 6.8802044 6.8802044) with tilt (2.3341371e-13 6.4305659e-09 -1.517633e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18124844 estimated absolute RMS force accuracy = 1.5778692e-05 estimated relative force accuracy = 1.0957695e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.01784384 -12.260829 549351.36 513187.02 550521.6 0.10188123 5344.1024 -0.10321767 -12.260829 549351.36 513187.02 550521.6 0.10188123 5344.1024 -0.10321767 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27280 ave 27280 max 27280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27280 Ave neighs/atom = 1364 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6665114e-06 -3.6553041e-06 -3.6665517e-06) to (6.8819232 6.8802044 6.8802044) with tilt (2.3341371e-13 6.4305659e-09 -1.517633e-12) triclinic box = (-3.6665114e-06 -3.6562173e-06 -3.6665517e-06) to (6.8819232 6.8819232 6.8802044) with tilt (2.3341371e-13 6.4305659e-09 -1.517633e-12) triclinic box = (-3.6665114e-06 -3.6562173e-06 -3.6674676e-06) to (6.8819232 6.8819232 6.8819232) with tilt (2.3341371e-13 6.4305659e-09 -1.517633e-12) triclinic box = (-3.6665114e-06 -3.6562173e-06 -3.6674676e-06) to (6.8819232 6.8819232 6.8819232) with tilt (2.3347202e-13 6.4305659e-09 -1.517633e-12) triclinic box = (-3.6665114e-06 -3.6562173e-06 -3.6674676e-06) to (6.8819232 6.8819232 6.8819232) with tilt (2.3347202e-13 6.4321723e-09 -1.517633e-12) triclinic box = (-3.6665114e-06 -3.6562173e-06 -3.6674676e-06) to (6.8819232 6.8819232 6.8819232) with tilt (2.3347202e-13 6.4321723e-09 -1.5180121e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18124586 estimated absolute RMS force accuracy = 1.5777704e-05 estimated relative force accuracy = 1.0957009e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.023227533 -12.259847 548125.16 511973.74 549291.8 0.092624224 5410.6514 -0.11598148 -12.259847 548125.16 511973.74 549291.8 0.092624224 5410.6514 -0.11598148 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27256 ave 27256 max 27256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27256 Ave neighs/atom = 1362.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6674271e-06 -3.6562173e-06 -3.6674676e-06) to (6.8836419 6.8819232 6.8819232) with tilt (2.3347202e-13 6.4321723e-09 -1.5180121e-12) triclinic box = (-3.6674271e-06 -3.6571304e-06 -3.6674676e-06) to (6.8836419 6.8836419 6.8819232) with tilt (2.3347202e-13 6.4321723e-09 -1.5180121e-12) triclinic box = (-3.6674271e-06 -3.6571304e-06 -3.6683836e-06) to (6.8836419 6.8836419 6.8836419) with tilt (2.3347202e-13 6.4321723e-09 -1.5180121e-12) triclinic box = (-3.6674271e-06 -3.6571304e-06 -3.6683836e-06) to (6.8836419 6.8836419 6.8836419) with tilt (2.3353033e-13 6.4321723e-09 -1.5180121e-12) triclinic box = (-3.6674271e-06 -3.6571304e-06 -3.6683836e-06) to (6.8836419 6.8836419 6.8836419) with tilt (2.3353033e-13 6.4337788e-09 -1.5180121e-12) triclinic box = (-3.6674271e-06 -3.6571304e-06 -3.6683836e-06) to (6.8836419 6.8836419 6.8836419) with tilt (2.3353033e-13 6.4337788e-09 -1.5183913e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18124327 estimated absolute RMS force accuracy = 1.5776717e-05 estimated relative force accuracy = 1.0956324e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.028605656 -12.258867 546901.94 510763.66 548067.51 0.096699296 5476.808 -0.11772219 -12.258867 546901.94 510763.66 548067.51 0.096699296 5476.808 -0.11772219 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27224 ave 27224 max 27224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27224 Ave neighs/atom = 1361.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6683428e-06 -3.6571304e-06 -3.6683836e-06) to (6.8853607 6.8836419 6.8836419) with tilt (2.3353033e-13 6.4337788e-09 -1.5183913e-12) triclinic box = (-3.6683428e-06 -3.6580436e-06 -3.6683836e-06) to (6.8853607 6.8853607 6.8836419) with tilt (2.3353033e-13 6.4337788e-09 -1.5183913e-12) triclinic box = (-3.6683428e-06 -3.6580436e-06 -3.6692995e-06) to (6.8853607 6.8853607 6.8853607) with tilt (2.3353033e-13 6.4337788e-09 -1.5183913e-12) triclinic box = (-3.6683428e-06 -3.6580436e-06 -3.6692995e-06) to (6.8853607 6.8853607 6.8853607) with tilt (2.3358863e-13 6.4337788e-09 -1.5183913e-12) triclinic box = (-3.6683428e-06 -3.6580436e-06 -3.6692995e-06) to (6.8853607 6.8853607 6.8853607) with tilt (2.3358863e-13 6.4353852e-09 -1.5183913e-12) triclinic box = (-3.6683428e-06 -3.6580436e-06 -3.6692995e-06) to (6.8853607 6.8853607 6.8853607) with tilt (2.3358863e-13 6.4353852e-09 -1.5187704e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18124069 estimated absolute RMS force accuracy = 1.5775731e-05 estimated relative force accuracy = 1.0955639e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.033966834 -12.257893 545681.51 509555.26 546842.85 0.078788316 5543.5367 -0.11019563 -12.257893 545681.51 509555.26 546842.85 0.078788316 5543.5367 -0.11019563 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27168 ave 27168 max 27168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27168 Ave neighs/atom = 1358.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6692585e-06 -3.6580436e-06 -3.6692995e-06) to (6.8870795 6.8853607 6.8853607) with tilt (2.3358863e-13 6.4353852e-09 -1.5187704e-12) triclinic box = (-3.6692585e-06 -3.6589567e-06 -3.6692995e-06) to (6.8870795 6.8870795 6.8853607) with tilt (2.3358863e-13 6.4353852e-09 -1.5187704e-12) triclinic box = (-3.6692585e-06 -3.6589567e-06 -3.6702155e-06) to (6.8870795 6.8870795 6.8870795) with tilt (2.3358863e-13 6.4353852e-09 -1.5187704e-12) triclinic box = (-3.6692585e-06 -3.6589567e-06 -3.6702155e-06) to (6.8870795 6.8870795 6.8870795) with tilt (2.3364694e-13 6.4353852e-09 -1.5187704e-12) triclinic box = (-3.6692585e-06 -3.6589567e-06 -3.6702155e-06) to (6.8870795 6.8870795 6.8870795) with tilt (2.3364694e-13 6.4369916e-09 -1.5187704e-12) triclinic box = (-3.6692585e-06 -3.6589567e-06 -3.6702155e-06) to (6.8870795 6.8870795 6.8870795) with tilt (2.3364694e-13 6.4369916e-09 -1.5191495e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18123811 estimated absolute RMS force accuracy = 1.5774746e-05 estimated relative force accuracy = 1.0954955e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.039311538 -12.25691 544463.76 508349.69 545621.26 0.07256971 5609.9799 -0.10700218 -12.25691 544463.76 508349.69 545621.26 0.07256971 5609.9799 -0.10700218 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27120 ave 27120 max 27120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27120 Ave neighs/atom = 1356 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6701743e-06 -3.6589567e-06 -3.6702155e-06) to (6.8887982 6.8870795 6.8870795) with tilt (2.3364694e-13 6.4369916e-09 -1.5191495e-12) triclinic box = (-3.6701743e-06 -3.6598698e-06 -3.6702155e-06) to (6.8887982 6.8887982 6.8870795) with tilt (2.3364694e-13 6.4369916e-09 -1.5191495e-12) triclinic box = (-3.6701743e-06 -3.6598698e-06 -3.6711314e-06) to (6.8887982 6.8887982 6.8887982) with tilt (2.3364694e-13 6.4369916e-09 -1.5191495e-12) triclinic box = (-3.6701743e-06 -3.6598698e-06 -3.6711314e-06) to (6.8887982 6.8887982 6.8887982) with tilt (2.3370525e-13 6.4369916e-09 -1.5191495e-12) triclinic box = (-3.6701743e-06 -3.6598698e-06 -3.6711314e-06) to (6.8887982 6.8887982 6.8887982) with tilt (2.3370525e-13 6.4385981e-09 -1.5191495e-12) triclinic box = (-3.6701743e-06 -3.6598698e-06 -3.6711314e-06) to (6.8887982 6.8887982 6.8887982) with tilt (2.3370525e-13 6.4385981e-09 -1.5195286e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18123553 estimated absolute RMS force accuracy = 1.5773762e-05 estimated relative force accuracy = 1.0954271e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.044633901 -12.255919 543246.94 507146.64 544403.55 0.079596605 5675.5629 -0.097616437 -12.255919 543246.94 507146.64 544403.55 0.079596605 5675.5629 -0.097616437 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27108 ave 27108 max 27108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27108 Ave neighs/atom = 1355.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.67109e-06 -3.6598698e-06 -3.6711314e-06) to (6.890517 6.8887982 6.8887982) with tilt (2.3370525e-13 6.4385981e-09 -1.5195286e-12) triclinic box = (-3.67109e-06 -3.660783e-06 -3.6711314e-06) to (6.890517 6.890517 6.8887982) with tilt (2.3370525e-13 6.4385981e-09 -1.5195286e-12) triclinic box = (-3.67109e-06 -3.660783e-06 -3.6720474e-06) to (6.890517 6.890517 6.890517) with tilt (2.3370525e-13 6.4385981e-09 -1.5195286e-12) triclinic box = (-3.67109e-06 -3.660783e-06 -3.6720474e-06) to (6.890517 6.890517 6.890517) with tilt (2.3376356e-13 6.4385981e-09 -1.5195286e-12) triclinic box = (-3.67109e-06 -3.660783e-06 -3.6720474e-06) to (6.890517 6.890517 6.890517) with tilt (2.3376356e-13 6.4402045e-09 -1.5195286e-12) triclinic box = (-3.67109e-06 -3.660783e-06 -3.6720474e-06) to (6.890517 6.890517 6.890517) with tilt (2.3376356e-13 6.4402045e-09 -1.5199077e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18123295 estimated absolute RMS force accuracy = 1.5772779e-05 estimated relative force accuracy = 1.0953589e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.049953637 -12.254935 542034.01 505946.13 543186.7 0.089374622 5741.1158 -0.12110515 -12.254935 542034.01 505946.13 543186.7 0.089374622 5741.1158 -0.12110515 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27052 ave 27052 max 27052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27052 Ave neighs/atom = 1352.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6720057e-06 -3.660783e-06 -3.6720474e-06) to (6.8922358 6.890517 6.890517) with tilt (2.3376356e-13 6.4402045e-09 -1.5199077e-12) triclinic box = (-3.6720057e-06 -3.6616961e-06 -3.6720474e-06) to (6.8922358 6.8922357 6.890517) with tilt (2.3376356e-13 6.4402045e-09 -1.5199077e-12) triclinic box = (-3.6720057e-06 -3.6616961e-06 -3.6729633e-06) to (6.8922358 6.8922357 6.8922358) with tilt (2.3376356e-13 6.4402045e-09 -1.5199077e-12) triclinic box = (-3.6720057e-06 -3.6616961e-06 -3.6729633e-06) to (6.8922358 6.8922357 6.8922358) with tilt (2.3382187e-13 6.4402045e-09 -1.5199077e-12) triclinic box = (-3.6720057e-06 -3.6616961e-06 -3.6729633e-06) to (6.8922358 6.8922357 6.8922358) with tilt (2.3382187e-13 6.4418109e-09 -1.5199077e-12) triclinic box = (-3.6720057e-06 -3.6616961e-06 -3.6729633e-06) to (6.8922358 6.8922357 6.8922358) with tilt (2.3382187e-13 6.4418109e-09 -1.5202869e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18123037 estimated absolute RMS force accuracy = 1.5771796e-05 estimated relative force accuracy = 1.0952906e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.05526174 -12.253949 540822.86 504747.15 541970.55 0.070340976 5807.1587 -0.11135053 -12.253949 540822.86 504747.15 541970.55 0.070340976 5807.1587 -0.11135053 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27036 ave 27036 max 27036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27036 Ave neighs/atom = 1351.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6729214e-06 -3.6616961e-06 -3.6729633e-06) to (6.8939545 6.8922357 6.8922358) with tilt (2.3382187e-13 6.4418109e-09 -1.5202869e-12) triclinic box = (-3.6729214e-06 -3.6626093e-06 -3.6729633e-06) to (6.8939545 6.8939545 6.8922358) with tilt (2.3382187e-13 6.4418109e-09 -1.5202869e-12) triclinic box = (-3.6729214e-06 -3.6626093e-06 -3.6738793e-06) to (6.8939545 6.8939545 6.8939545) with tilt (2.3382187e-13 6.4418109e-09 -1.5202869e-12) triclinic box = (-3.6729214e-06 -3.6626093e-06 -3.6738793e-06) to (6.8939545 6.8939545 6.8939545) with tilt (2.3388018e-13 6.4418109e-09 -1.5202869e-12) triclinic box = (-3.6729214e-06 -3.6626093e-06 -3.6738793e-06) to (6.8939545 6.8939545 6.8939545) with tilt (2.3388018e-13 6.4434174e-09 -1.5202869e-12) triclinic box = (-3.6729214e-06 -3.6626093e-06 -3.6738793e-06) to (6.8939545 6.8939545 6.8939545) with tilt (2.3388018e-13 6.4434174e-09 -1.520666e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18122779 estimated absolute RMS force accuracy = 1.5770815e-05 estimated relative force accuracy = 1.0952225e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.060546922 -12.252951 539616.67 503553.23 540760.89 0.077047722 5872.0402 -0.10947304 -12.252951 539616.67 503553.23 540760.89 0.077047722 5872.0402 -0.10947304 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26988 ave 26988 max 26988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26988 Ave neighs/atom = 1349.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6738371e-06 -3.6626093e-06 -3.6738793e-06) to (6.8956733 6.8939545 6.8939545) with tilt (2.3388018e-13 6.4434174e-09 -1.520666e-12) triclinic box = (-3.6738371e-06 -3.6635224e-06 -3.6738793e-06) to (6.8956733 6.8956733 6.8939545) with tilt (2.3388018e-13 6.4434174e-09 -1.520666e-12) triclinic box = (-3.6738371e-06 -3.6635224e-06 -3.6747952e-06) to (6.8956733 6.8956733 6.8956733) with tilt (2.3388018e-13 6.4434174e-09 -1.520666e-12) triclinic box = (-3.6738371e-06 -3.6635224e-06 -3.6747952e-06) to (6.8956733 6.8956733 6.8956733) with tilt (2.3393849e-13 6.4434174e-09 -1.520666e-12) triclinic box = (-3.6738371e-06 -3.6635224e-06 -3.6747952e-06) to (6.8956733 6.8956733 6.8956733) with tilt (2.3393849e-13 6.4450238e-09 -1.520666e-12) triclinic box = (-3.6738371e-06 -3.6635224e-06 -3.6747952e-06) to (6.8956733 6.8956733 6.8956733) with tilt (2.3393849e-13 6.4450238e-09 -1.5210451e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18122521 estimated absolute RMS force accuracy = 1.5769834e-05 estimated relative force accuracy = 1.0951544e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.065825629 -12.251963 538411.29 502359.85 539551.42 0.091721272 5937.5648 -0.11501299 -12.251963 538411.29 502359.85 539551.42 0.091721272 5937.5648 -0.11501299 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26960 ave 26960 max 26960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26960 Ave neighs/atom = 1348 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6747528e-06 -3.6635224e-06 -3.6747952e-06) to (6.897392 6.8956733 6.8956733) with tilt (2.3393849e-13 6.4450238e-09 -1.5210451e-12) triclinic box = (-3.6747528e-06 -3.6644356e-06 -3.6747952e-06) to (6.897392 6.897392 6.8956733) with tilt (2.3393849e-13 6.4450238e-09 -1.5210451e-12) triclinic box = (-3.6747528e-06 -3.6644356e-06 -3.6757112e-06) to (6.897392 6.897392 6.897392) with tilt (2.3393849e-13 6.4450238e-09 -1.5210451e-12) triclinic box = (-3.6747528e-06 -3.6644356e-06 -3.6757112e-06) to (6.897392 6.897392 6.897392) with tilt (2.339968e-13 6.4450238e-09 -1.5210451e-12) triclinic box = (-3.6747528e-06 -3.6644356e-06 -3.6757112e-06) to (6.897392 6.897392 6.897392) with tilt (2.339968e-13 6.4466303e-09 -1.5210451e-12) triclinic box = (-3.6747528e-06 -3.6644356e-06 -3.6757112e-06) to (6.897392 6.897392 6.897392) with tilt (2.339968e-13 6.4466303e-09 -1.5214242e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18122263 estimated absolute RMS force accuracy = 1.5768855e-05 estimated relative force accuracy = 1.0950864e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.071092297 -12.250962 537209.17 501170.14 538346.14 0.065807023 6002.6633 -0.11413018 -12.250962 537209.17 501170.14 538346.14 0.065807023 6002.6633 -0.11413018 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26936 ave 26936 max 26936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26936 Ave neighs/atom = 1346.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6756685e-06 -3.6644356e-06 -3.6757112e-06) to (6.8991108 6.897392 6.897392) with tilt (2.339968e-13 6.4466303e-09 -1.5214242e-12) triclinic box = (-3.6756685e-06 -3.6653487e-06 -3.6757112e-06) to (6.8991108 6.8991108 6.897392) with tilt (2.339968e-13 6.4466303e-09 -1.5214242e-12) triclinic box = (-3.6756685e-06 -3.6653487e-06 -3.6766271e-06) to (6.8991108 6.8991108 6.8991108) with tilt (2.339968e-13 6.4466303e-09 -1.5214242e-12) triclinic box = (-3.6756685e-06 -3.6653487e-06 -3.6766271e-06) to (6.8991108 6.8991108 6.8991108) with tilt (2.3405511e-13 6.4466303e-09 -1.5214242e-12) triclinic box = (-3.6756685e-06 -3.6653487e-06 -3.6766271e-06) to (6.8991108 6.8991108 6.8991108) with tilt (2.3405511e-13 6.4482367e-09 -1.5214242e-12) triclinic box = (-3.6756685e-06 -3.6653487e-06 -3.6766271e-06) to (6.8991108 6.8991108 6.8991108) with tilt (2.3405511e-13 6.4482367e-09 -1.5218034e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18122005 estimated absolute RMS force accuracy = 1.5767876e-05 estimated relative force accuracy = 1.0950184e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.076333778 -12.249962 536009.75 499983.42 537143.77 0.096759899 6067.4789 -0.122904 -12.249962 536009.75 499983.42 537143.77 0.096759899 6067.4789 -0.122904 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26912 ave 26912 max 26912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26912 Ave neighs/atom = 1345.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6765842e-06 -3.6653487e-06 -3.6766271e-06) to (6.9008296 6.8991108 6.8991108) with tilt (2.3405511e-13 6.4482367e-09 -1.5218034e-12) triclinic box = (-3.6765842e-06 -3.6662618e-06 -3.6766271e-06) to (6.9008296 6.9008296 6.8991108) with tilt (2.3405511e-13 6.4482367e-09 -1.5218034e-12) triclinic box = (-3.6765842e-06 -3.6662618e-06 -3.6775431e-06) to (6.9008296 6.9008296 6.9008296) with tilt (2.3405511e-13 6.4482367e-09 -1.5218034e-12) triclinic box = (-3.6765842e-06 -3.6662618e-06 -3.6775431e-06) to (6.9008296 6.9008296 6.9008296) with tilt (2.3411342e-13 6.4482367e-09 -1.5218034e-12) triclinic box = (-3.6765842e-06 -3.6662618e-06 -3.6775431e-06) to (6.9008296 6.9008296 6.9008296) with tilt (2.3411342e-13 6.4498431e-09 -1.5218034e-12) triclinic box = (-3.6765842e-06 -3.6662618e-06 -3.6775431e-06) to (6.9008296 6.9008296 6.9008296) with tilt (2.3411342e-13 6.4498431e-09 -1.5221825e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18121747 estimated absolute RMS force accuracy = 1.5766898e-05 estimated relative force accuracy = 1.0949505e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.081572444 -12.248969 534813.4 498798.52 535944.39 0.069920181 6131.7235 -0.10767464 -12.248969 534813.4 498798.52 535944.39 0.069920181 6131.7235 -0.10767464 Loop time of 3.9e-07 on 1 procs for 0 steps with 20 atoms 256.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.9e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26888 ave 26888 max 26888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26888 Ave neighs/atom = 1344.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6775e-06 -3.6662618e-06 -3.6775431e-06) to (6.9025483 6.9008296 6.9008296) with tilt (2.3411342e-13 6.4498431e-09 -1.5221825e-12) triclinic box = (-3.6775e-06 -3.667175e-06 -3.6775431e-06) to (6.9025483 6.9025483 6.9008296) with tilt (2.3411342e-13 6.4498431e-09 -1.5221825e-12) triclinic box = (-3.6775e-06 -3.667175e-06 -3.6784591e-06) to (6.9025483 6.9025483 6.9025483) with tilt (2.3411342e-13 6.4498431e-09 -1.5221825e-12) triclinic box = (-3.6775e-06 -3.667175e-06 -3.6784591e-06) to (6.9025483 6.9025483 6.9025483) with tilt (2.3417173e-13 6.4498431e-09 -1.5221825e-12) triclinic box = (-3.6775e-06 -3.667175e-06 -3.6784591e-06) to (6.9025483 6.9025483 6.9025483) with tilt (2.3417173e-13 6.4514496e-09 -1.5221825e-12) triclinic box = (-3.6775e-06 -3.667175e-06 -3.6784591e-06) to (6.9025483 6.9025483 6.9025483) with tilt (2.3417173e-13 6.4514496e-09 -1.5225616e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812149 estimated absolute RMS force accuracy = 1.5765922e-05 estimated relative force accuracy = 1.0948827e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.086790015 -12.247956 533618.56 497617.29 534747.31 0.083779783 6195.8343 -0.091653238 -12.247956 533618.56 497617.29 534747.31 0.083779783 6195.8343 -0.091653238 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26868 ave 26868 max 26868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26868 Ave neighs/atom = 1343.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6784157e-06 -3.667175e-06 -3.6784591e-06) to (6.9042671 6.9025483 6.9025483) with tilt (2.3417173e-13 6.4514496e-09 -1.5225616e-12) triclinic box = (-3.6784157e-06 -3.6680881e-06 -3.6784591e-06) to (6.9042671 6.9042671 6.9025483) with tilt (2.3417173e-13 6.4514496e-09 -1.5225616e-12) triclinic box = (-3.6784157e-06 -3.6680881e-06 -3.679375e-06) to (6.9042671 6.9042671 6.9042671) with tilt (2.3417173e-13 6.4514496e-09 -1.5225616e-12) triclinic box = (-3.6784157e-06 -3.6680881e-06 -3.679375e-06) to (6.9042671 6.9042671 6.9042671) with tilt (2.3423004e-13 6.4514496e-09 -1.5225616e-12) triclinic box = (-3.6784157e-06 -3.6680881e-06 -3.679375e-06) to (6.9042671 6.9042671 6.9042671) with tilt (2.3423004e-13 6.453056e-09 -1.5225616e-12) triclinic box = (-3.6784157e-06 -3.6680881e-06 -3.679375e-06) to (6.9042671 6.9042671 6.9042671) with tilt (2.3423004e-13 6.453056e-09 -1.5229407e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18121232 estimated absolute RMS force accuracy = 1.5764946e-05 estimated relative force accuracy = 1.0948149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.091996408 -12.246951 532426.34 496437.16 533551.48 0.073251114 6260.0285 -0.09285438 -12.246951 532426.34 496437.16 533551.48 0.073251114 6260.0285 -0.09285438 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26860 ave 26860 max 26860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26860 Ave neighs/atom = 1343 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6793314e-06 -3.6680881e-06 -3.679375e-06) to (6.9059858 6.9042671 6.9042671) with tilt (2.3423004e-13 6.453056e-09 -1.5229407e-12) triclinic box = (-3.6793314e-06 -3.6690013e-06 -3.679375e-06) to (6.9059858 6.9059858 6.9042671) with tilt (2.3423004e-13 6.453056e-09 -1.5229407e-12) triclinic box = (-3.6793314e-06 -3.6690013e-06 -3.680291e-06) to (6.9059858 6.9059858 6.9059859) with tilt (2.3423004e-13 6.453056e-09 -1.5229407e-12) triclinic box = (-3.6793314e-06 -3.6690013e-06 -3.680291e-06) to (6.9059858 6.9059858 6.9059859) with tilt (2.3428835e-13 6.453056e-09 -1.5229407e-12) triclinic box = (-3.6793314e-06 -3.6690013e-06 -3.680291e-06) to (6.9059858 6.9059858 6.9059859) with tilt (2.3428835e-13 6.4546624e-09 -1.5229407e-12) triclinic box = (-3.6793314e-06 -3.6690013e-06 -3.680291e-06) to (6.9059858 6.9059858 6.9059859) with tilt (2.3428835e-13 6.4546624e-09 -1.5233199e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18120975 estimated absolute RMS force accuracy = 1.5763971e-05 estimated relative force accuracy = 1.0947472e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.097188008 -12.245954 531236.25 495259.93 532357.98 0.087451625 6323.1424 -0.11551406 -12.245954 531236.25 495259.93 532357.98 0.087451625 6323.1424 -0.11551406 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26852 ave 26852 max 26852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26852 Ave neighs/atom = 1342.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6802471e-06 -3.6690013e-06 -3.680291e-06) to (6.9077046 6.9059858 6.9059859) with tilt (2.3428835e-13 6.4546624e-09 -1.5233199e-12) triclinic box = (-3.6802471e-06 -3.6699144e-06 -3.680291e-06) to (6.9077046 6.9077046 6.9059859) with tilt (2.3428835e-13 6.4546624e-09 -1.5233199e-12) triclinic box = (-3.6802471e-06 -3.6699144e-06 -3.6812069e-06) to (6.9077046 6.9077046 6.9077046) with tilt (2.3428835e-13 6.4546624e-09 -1.5233199e-12) triclinic box = (-3.6802471e-06 -3.6699144e-06 -3.6812069e-06) to (6.9077046 6.9077046 6.9077046) with tilt (2.3434666e-13 6.4546624e-09 -1.5233199e-12) triclinic box = (-3.6802471e-06 -3.6699144e-06 -3.6812069e-06) to (6.9077046 6.9077046 6.9077046) with tilt (2.3434666e-13 6.4562689e-09 -1.5233199e-12) triclinic box = (-3.6802471e-06 -3.6699144e-06 -3.6812069e-06) to (6.9077046 6.9077046 6.9077046) with tilt (2.3434666e-13 6.4562689e-09 -1.523699e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18120717 estimated absolute RMS force accuracy = 1.5762996e-05 estimated relative force accuracy = 1.0946795e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.10235773 -12.244933 530049.32 494086.52 531168.52 0.089921261 6387.8961 -0.11273243 -12.244933 530049.32 494086.52 531168.52 0.089921261 6387.8961 -0.11273243 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26848 ave 26848 max 26848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26848 Ave neighs/atom = 1342.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6811628e-06 -3.6699144e-06 -3.6812069e-06) to (6.9094234 6.9077046 6.9077046) with tilt (2.3434666e-13 6.4562689e-09 -1.523699e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6812069e-06) to (6.9094234 6.9094234 6.9077046) with tilt (2.3434666e-13 6.4562689e-09 -1.523699e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3434666e-13 6.4562689e-09 -1.523699e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4562689e-09 -1.523699e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.523699e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812046 estimated absolute RMS force accuracy = 1.5762023e-05 estimated relative force accuracy = 1.0946119e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2724 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0.10751983 -12.243919 528864.43 492916.1 529979.93 0.10204914 6451.183 -0.11099966 -12.243919 528864.43 492916.1 529979.93 0.10204914 6451.183 -0.11099966 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26844 ave 26844 max 26844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26844 Ave neighs/atom = 1342.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 517253.48737588338554 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812046 estimated absolute RMS force accuracy = 1.5762023e-05 estimated relative force accuracy = 1.0946119e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2724 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2724 0 -12.243919 528864.43 492916.1 529979.93 0.10204914 6451.183 -0.11099966 -12.243919 528864.43 492916.1 529979.93 0.10204914 6451.183 -0.11099966 2725 0 -12.243919 528864.43 492916.1 529979.93 0.10204914 6451.183 -0.11099966 -12.243919 528864.43 492916.1 529979.93 0.10204914 6451.183 -0.11099966 Loop time of 0.0178947 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.2439190972056 -12.2439190972056 -12.2439190972056 Force two-norm initial, final = 184.55685 184.55685 Force max component initial, final = 109.11259 109.11259 Final line search alpha, max atom move = 6.9922223e-12 7.6293945e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015263 | 0.015263 | 0.015263 | 0.0 | 85.29 Bond | 5.239e-06 | 5.239e-06 | 5.239e-06 | 0.0 | 0.03 Kspace | 8.959e-05 | 8.959e-05 | 8.959e-05 | 0.0 | 0.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010816 | 0.0010816 | 0.0010816 | 0.0 | 6.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.413e-06 | 3.413e-06 | 3.413e-06 | 0.0 | 0.02 Other | | 0.001452 | | | 8.12 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26844 ave 26844 max 26844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26844 Ave neighs/atom = 1342.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812046 estimated absolute RMS force accuracy = 1.5762023e-05 estimated relative force accuracy = 1.0946119e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2725 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2725 0.10751983 -12.243919 528860.32 492916.1 529979.53 0.098921295 6450.8922 -0.11137731 -12.243919 528860.32 492916.1 529979.53 0.098921295 6450.8922 -0.11137731 2764 0.0028802071 -12.244239 534282.01 494458.4 535388.06 0.063740483 5371.4655 -0.10001667 -12.244239 534282.01 494458.4 535388.06 0.063740483 5371.4655 -0.10001667 Loop time of 0.034687 on 1 procs for 39 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.2439190972056 -12.244237847726 -12.2442386036597 Force two-norm initial, final = 0.42380283 0.0095288726 Force max component initial, final = 0.10751983 0.0028802071 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03197 | 0.03197 | 0.03197 | 0.0 | 92.17 Bond | 9.299e-06 | 9.299e-06 | 9.299e-06 | 0.0 | 0.03 Kspace | 0.00017506 | 0.00017506 | 0.00017506 | 0.0 | 0.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023256 | 0.0023256 | 0.0023256 | 0.0 | 6.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002074 | | | 0.60 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26844 ave 26844 max 26844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26844 Ave neighs/atom = 1342.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 70 =========================== Changing box ... triclinic box = (-3.662757e-06 -3.6708275e-06 -3.6821229e-06) to (6.8748763 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.662757e-06 -3.6524734e-06 -3.6821229e-06) to (6.8748763 6.8748762 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.662757e-06 -3.6524734e-06 -3.6637122e-06) to (6.8748763 6.8748762 6.8748763) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.662757e-06 -3.6524734e-06 -3.6637122e-06) to (6.8748763 6.8748762 6.8748763) with tilt (2.3323295e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.662757e-06 -3.6524734e-06 -3.6637122e-06) to (6.8748763 6.8748762 6.8748763) with tilt (2.3323295e-13 6.4255859e-09 -1.5240781e-12) triclinic box = (-3.662757e-06 -3.6524734e-06 -3.6637122e-06) to (6.8748763 6.8748762 6.8748763) with tilt (2.3323295e-13 6.4255859e-09 -1.5164577e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18125646 estimated absolute RMS force accuracy = 1.5781761e-05 estimated relative force accuracy = 1.0959826e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.1108513 -12.26351 558802.39 518583.69 559970.96 0.019847028 4038.6293 -0.08104526 -12.26351 558802.39 518583.69 559970.96 0.019847028 4038.6293 -0.08104526 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27376 ave 27376 max 27376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27376 Ave neighs/atom = 1368.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6636773e-06 -3.6524734e-06 -3.6637122e-06) to (6.8766036 6.8748762 6.8748763) with tilt (2.3323295e-13 6.4255859e-09 -1.5164577e-12) triclinic box = (-3.6636773e-06 -3.6533911e-06 -3.6637122e-06) to (6.8766036 6.8766036 6.8748763) with tilt (2.3323295e-13 6.4255859e-09 -1.5164577e-12) triclinic box = (-3.6636773e-06 -3.6533911e-06 -3.6646328e-06) to (6.8766036 6.8766036 6.8766036) with tilt (2.3323295e-13 6.4255859e-09 -1.5164577e-12) triclinic box = (-3.6636773e-06 -3.6533911e-06 -3.6646328e-06) to (6.8766036 6.8766036 6.8766036) with tilt (2.3329155e-13 6.4255859e-09 -1.5164577e-12) triclinic box = (-3.6636773e-06 -3.6533911e-06 -3.6646328e-06) to (6.8766036 6.8766036 6.8766036) with tilt (2.3329155e-13 6.4272004e-09 -1.5164577e-12) triclinic box = (-3.6636773e-06 -3.6533911e-06 -3.6646328e-06) to (6.8766036 6.8766036 6.8766036) with tilt (2.3329155e-13 6.4272004e-09 -1.5168387e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18125386 estimated absolute RMS force accuracy = 1.5780765e-05 estimated relative force accuracy = 1.0959135e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.10522784 -12.262562 557551.21 517351.51 558716.43 0.052912257 4107.1809 -0.073789426 -12.262562 557551.21 517351.51 558716.43 0.052912257 4107.1809 -0.073789426 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27344 ave 27344 max 27344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27344 Ave neighs/atom = 1367.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6645976e-06 -3.6533911e-06 -3.6646328e-06) to (6.878331 6.8766036 6.8766036) with tilt (2.3329155e-13 6.4272004e-09 -1.5168387e-12) triclinic box = (-3.6645976e-06 -3.6543088e-06 -3.6646328e-06) to (6.878331 6.878331 6.8766036) with tilt (2.3329155e-13 6.4272004e-09 -1.5168387e-12) triclinic box = (-3.6645976e-06 -3.6543088e-06 -3.6655533e-06) to (6.878331 6.878331 6.878331) with tilt (2.3329155e-13 6.4272004e-09 -1.5168387e-12) triclinic box = (-3.6645976e-06 -3.6543088e-06 -3.6655533e-06) to (6.878331 6.878331 6.878331) with tilt (2.3335015e-13 6.4272004e-09 -1.5168387e-12) triclinic box = (-3.6645976e-06 -3.6543088e-06 -3.6655533e-06) to (6.878331 6.878331 6.878331) with tilt (2.3335015e-13 6.4288149e-09 -1.5168387e-12) triclinic box = (-3.6645976e-06 -3.6543088e-06 -3.6655533e-06) to (6.878331 6.878331 6.878331) with tilt (2.3335015e-13 6.4288149e-09 -1.5172198e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18125126 estimated absolute RMS force accuracy = 1.577977e-05 estimated relative force accuracy = 1.0958444e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.099603635 -12.261626 556301.82 516121.49 557464.46 0.047893526 4175.3841 -0.064179945 -12.261626 556301.82 516121.49 557464.46 0.047893526 4175.3841 -0.064179945 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27312 ave 27312 max 27312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27312 Ave neighs/atom = 1365.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6655179e-06 -3.6543088e-06 -3.6655533e-06) to (6.8800583 6.878331 6.878331) with tilt (2.3335015e-13 6.4288149e-09 -1.5172198e-12) triclinic box = (-3.6655179e-06 -3.6552265e-06 -3.6655533e-06) to (6.8800583 6.8800583 6.878331) with tilt (2.3335015e-13 6.4288149e-09 -1.5172198e-12) triclinic box = (-3.6655179e-06 -3.6552265e-06 -3.6664738e-06) to (6.8800583 6.8800583 6.8800583) with tilt (2.3335015e-13 6.4288149e-09 -1.5172198e-12) triclinic box = (-3.6655179e-06 -3.6552265e-06 -3.6664738e-06) to (6.8800583 6.8800583 6.8800583) with tilt (2.3340875e-13 6.4288149e-09 -1.5172198e-12) triclinic box = (-3.6655179e-06 -3.6552265e-06 -3.6664738e-06) to (6.8800583 6.8800583 6.8800583) with tilt (2.3340875e-13 6.4304293e-09 -1.5172198e-12) triclinic box = (-3.6655179e-06 -3.6552265e-06 -3.6664738e-06) to (6.8800583 6.8800583 6.8800583) with tilt (2.3340875e-13 6.4304293e-09 -1.5176008e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18124866 estimated absolute RMS force accuracy = 1.5778776e-05 estimated relative force accuracy = 1.0957754e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.094006949 -12.260686 555054.35 514894.87 556214.87 0.047883991 4244.4731 -0.097978928 -12.260686 555054.35 514894.87 556214.87 0.047883991 4244.4731 -0.097978928 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27272 ave 27272 max 27272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27272 Ave neighs/atom = 1363.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6664382e-06 -3.6552265e-06 -3.6664738e-06) to (6.8817857 6.8800583 6.8800583) with tilt (2.3340875e-13 6.4304293e-09 -1.5176008e-12) triclinic box = (-3.6664382e-06 -3.6561442e-06 -3.6664738e-06) to (6.8817857 6.8817857 6.8800583) with tilt (2.3340875e-13 6.4304293e-09 -1.5176008e-12) triclinic box = (-3.6664382e-06 -3.6561442e-06 -3.6673944e-06) to (6.8817857 6.8817857 6.8817857) with tilt (2.3340875e-13 6.4304293e-09 -1.5176008e-12) triclinic box = (-3.6664382e-06 -3.6561442e-06 -3.6673944e-06) to (6.8817857 6.8817857 6.8817857) with tilt (2.3346735e-13 6.4304293e-09 -1.5176008e-12) triclinic box = (-3.6664382e-06 -3.6561442e-06 -3.6673944e-06) to (6.8817857 6.8817857 6.8817857) with tilt (2.3346735e-13 6.4320438e-09 -1.5176008e-12) triclinic box = (-3.6664382e-06 -3.6561442e-06 -3.6673944e-06) to (6.8817857 6.8817857 6.8817857) with tilt (2.3346735e-13 6.4320438e-09 -1.5179818e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18124606 estimated absolute RMS force accuracy = 1.5777783e-05 estimated relative force accuracy = 1.0957064e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.088415877 -12.259732 553812.4 513671.57 554967.09 0.042994878 4312.4896 -0.072442139 -12.259732 553812.4 513671.57 554967.09 0.042994878 4312.4896 -0.072442139 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27264 ave 27264 max 27264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27264 Ave neighs/atom = 1363.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6673584e-06 -3.6561442e-06 -3.6673944e-06) to (6.883513 6.8817857 6.8817857) with tilt (2.3346735e-13 6.4320438e-09 -1.5179818e-12) triclinic box = (-3.6673584e-06 -3.6570619e-06 -3.6673944e-06) to (6.883513 6.883513 6.8817857) with tilt (2.3346735e-13 6.4320438e-09 -1.5179818e-12) triclinic box = (-3.6673584e-06 -3.6570619e-06 -3.6683149e-06) to (6.883513 6.883513 6.883513) with tilt (2.3346735e-13 6.4320438e-09 -1.5179818e-12) triclinic box = (-3.6673584e-06 -3.6570619e-06 -3.6683149e-06) to (6.883513 6.883513 6.883513) with tilt (2.3352595e-13 6.4320438e-09 -1.5179818e-12) triclinic box = (-3.6673584e-06 -3.6570619e-06 -3.6683149e-06) to (6.883513 6.883513 6.883513) with tilt (2.3352595e-13 6.4336583e-09 -1.5179818e-12) triclinic box = (-3.6673584e-06 -3.6570619e-06 -3.6683149e-06) to (6.883513 6.883513 6.883513) with tilt (2.3352595e-13 6.4336583e-09 -1.5183628e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18124347 estimated absolute RMS force accuracy = 1.5776791e-05 estimated relative force accuracy = 1.0956375e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.082841934 -12.25878 552571.71 512450.31 553723.66 0.062852481 4380.1978 -0.085121244 -12.25878 552571.71 512450.31 553723.66 0.062852481 4380.1978 -0.085121244 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27240 ave 27240 max 27240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27240 Ave neighs/atom = 1362 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6682787e-06 -3.6570619e-06 -3.6683149e-06) to (6.8852404 6.883513 6.883513) with tilt (2.3352595e-13 6.4336583e-09 -1.5183628e-12) triclinic box = (-3.6682787e-06 -3.6579796e-06 -3.6683149e-06) to (6.8852404 6.8852404 6.883513) with tilt (2.3352595e-13 6.4336583e-09 -1.5183628e-12) triclinic box = (-3.6682787e-06 -3.6579796e-06 -3.6692354e-06) to (6.8852404 6.8852404 6.8852404) with tilt (2.3352595e-13 6.4336583e-09 -1.5183628e-12) triclinic box = (-3.6682787e-06 -3.6579796e-06 -3.6692354e-06) to (6.8852404 6.8852404 6.8852404) with tilt (2.3358455e-13 6.4336583e-09 -1.5183628e-12) triclinic box = (-3.6682787e-06 -3.6579796e-06 -3.6692354e-06) to (6.8852404 6.8852404 6.8852404) with tilt (2.3358455e-13 6.4352728e-09 -1.5183628e-12) triclinic box = (-3.6682787e-06 -3.6579796e-06 -3.6692354e-06) to (6.8852404 6.8852404 6.8852404) with tilt (2.3358455e-13 6.4352728e-09 -1.5187438e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18124087 estimated absolute RMS force accuracy = 1.57758e-05 estimated relative force accuracy = 1.0955687e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.077290125 -12.25783 551332.34 511232.61 552484.08 0.015423304 4447.735 -0.072770222 -12.25783 551332.34 511232.61 552484.08 0.015423304 4447.735 -0.072770222 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27192 ave 27192 max 27192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27192 Ave neighs/atom = 1359.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.669199e-06 -3.6579796e-06 -3.6692354e-06) to (6.8869677 6.8852404 6.8852404) with tilt (2.3358455e-13 6.4352728e-09 -1.5187438e-12) triclinic box = (-3.669199e-06 -3.6588974e-06 -3.6692354e-06) to (6.8869677 6.8869677 6.8852404) with tilt (2.3358455e-13 6.4352728e-09 -1.5187438e-12) triclinic box = (-3.669199e-06 -3.6588974e-06 -3.670156e-06) to (6.8869677 6.8869677 6.8869677) with tilt (2.3358455e-13 6.4352728e-09 -1.5187438e-12) triclinic box = (-3.669199e-06 -3.6588974e-06 -3.670156e-06) to (6.8869677 6.8869677 6.8869677) with tilt (2.3364315e-13 6.4352728e-09 -1.5187438e-12) triclinic box = (-3.669199e-06 -3.6588974e-06 -3.670156e-06) to (6.8869677 6.8869677 6.8869677) with tilt (2.3364315e-13 6.4368872e-09 -1.5187438e-12) triclinic box = (-3.669199e-06 -3.6588974e-06 -3.670156e-06) to (6.8869677 6.8869677 6.8869677) with tilt (2.3364315e-13 6.4368872e-09 -1.5191249e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18123828 estimated absolute RMS force accuracy = 1.577481e-05 estimated relative force accuracy = 1.0954999e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.071748043 -12.256879 550097.03 510016.48 551245.25 0.055405349 4514.8514 -0.051271445 -12.256879 550097.03 510016.48 551245.25 0.055405349 4514.8514 -0.051271445 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27148 ave 27148 max 27148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27148 Ave neighs/atom = 1357.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6701193e-06 -3.6588974e-06 -3.670156e-06) to (6.8886951 6.8869677 6.8869677) with tilt (2.3364315e-13 6.4368872e-09 -1.5191249e-12) triclinic box = (-3.6701193e-06 -3.6598151e-06 -3.670156e-06) to (6.8886951 6.8886951 6.8869677) with tilt (2.3364315e-13 6.4368872e-09 -1.5191249e-12) triclinic box = (-3.6701193e-06 -3.6598151e-06 -3.6710765e-06) to (6.8886951 6.8886951 6.8886951) with tilt (2.3364315e-13 6.4368872e-09 -1.5191249e-12) triclinic box = (-3.6701193e-06 -3.6598151e-06 -3.6710765e-06) to (6.8886951 6.8886951 6.8886951) with tilt (2.3370176e-13 6.4368872e-09 -1.5191249e-12) triclinic box = (-3.6701193e-06 -3.6598151e-06 -3.6710765e-06) to (6.8886951 6.8886951 6.8886951) with tilt (2.3370176e-13 6.4385017e-09 -1.5191249e-12) triclinic box = (-3.6701193e-06 -3.6598151e-06 -3.6710765e-06) to (6.8886951 6.8886951 6.8886951) with tilt (2.3370176e-13 6.4385017e-09 -1.5195059e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18123568 estimated absolute RMS force accuracy = 1.5773821e-05 estimated relative force accuracy = 1.0954312e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.066221488 -12.255915 548864.71 508804.07 550008.78 0.049028921 4581.9157 -0.073538884 -12.255915 548864.71 508804.07 550008.78 0.049028921 4581.9157 -0.073538884 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27124 ave 27124 max 27124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27124 Ave neighs/atom = 1356.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6710396e-06 -3.6598151e-06 -3.6710765e-06) to (6.8904225 6.8886951 6.8886951) with tilt (2.3370176e-13 6.4385017e-09 -1.5195059e-12) triclinic box = (-3.6710396e-06 -3.6607328e-06 -3.6710765e-06) to (6.8904225 6.8904224 6.8886951) with tilt (2.3370176e-13 6.4385017e-09 -1.5195059e-12) triclinic box = (-3.6710396e-06 -3.6607328e-06 -3.671997e-06) to (6.8904225 6.8904224 6.8904225) with tilt (2.3370176e-13 6.4385017e-09 -1.5195059e-12) triclinic box = (-3.6710396e-06 -3.6607328e-06 -3.671997e-06) to (6.8904225 6.8904224 6.8904225) with tilt (2.3376036e-13 6.4385017e-09 -1.5195059e-12) triclinic box = (-3.6710396e-06 -3.6607328e-06 -3.671997e-06) to (6.8904225 6.8904224 6.8904225) with tilt (2.3376036e-13 6.4401162e-09 -1.5195059e-12) triclinic box = (-3.6710396e-06 -3.6607328e-06 -3.671997e-06) to (6.8904225 6.8904224 6.8904225) with tilt (2.3376036e-13 6.4401162e-09 -1.5198869e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18123309 estimated absolute RMS force accuracy = 1.5772833e-05 estimated relative force accuracy = 1.0953626e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.060707702 -12.254957 547636.69 507594.4 548775.75 0.065081662 4648.7124 -0.083707425 -12.254957 547636.69 507594.4 548775.75 0.065081662 4648.7124 -0.083707425 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27076 ave 27076 max 27076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27076 Ave neighs/atom = 1353.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6719599e-06 -3.6607328e-06 -3.671997e-06) to (6.8921498 6.8904224 6.8904225) with tilt (2.3376036e-13 6.4401162e-09 -1.5198869e-12) triclinic box = (-3.6719599e-06 -3.6616505e-06 -3.671997e-06) to (6.8921498 6.8921498 6.8904225) with tilt (2.3376036e-13 6.4401162e-09 -1.5198869e-12) triclinic box = (-3.6719599e-06 -3.6616505e-06 -3.6729175e-06) to (6.8921498 6.8921498 6.8921498) with tilt (2.3376036e-13 6.4401162e-09 -1.5198869e-12) triclinic box = (-3.6719599e-06 -3.6616505e-06 -3.6729175e-06) to (6.8921498 6.8921498 6.8921498) with tilt (2.3381896e-13 6.4401162e-09 -1.5198869e-12) triclinic box = (-3.6719599e-06 -3.6616505e-06 -3.6729175e-06) to (6.8921498 6.8921498 6.8921498) with tilt (2.3381896e-13 6.4417306e-09 -1.5198869e-12) triclinic box = (-3.6719599e-06 -3.6616505e-06 -3.6729175e-06) to (6.8921498 6.8921498 6.8921498) with tilt (2.3381896e-13 6.4417306e-09 -1.5202679e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812305 estimated absolute RMS force accuracy = 1.5771846e-05 estimated relative force accuracy = 1.0952941e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.055209968 -12.253998 546408.76 506386.35 547544.56 0.069753432 4715.2875 -0.060982425 -12.253998 546408.76 506386.35 547544.56 0.069753432 4715.2875 -0.060982425 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27024 ave 27024 max 27024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27024 Ave neighs/atom = 1351.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6728802e-06 -3.6616505e-06 -3.6729175e-06) to (6.8938772 6.8921498 6.8921498) with tilt (2.3381896e-13 6.4417306e-09 -1.5202679e-12) triclinic box = (-3.6728802e-06 -3.6625682e-06 -3.6729175e-06) to (6.8938772 6.8938772 6.8921498) with tilt (2.3381896e-13 6.4417306e-09 -1.5202679e-12) triclinic box = (-3.6728802e-06 -3.6625682e-06 -3.6738381e-06) to (6.8938772 6.8938772 6.8938772) with tilt (2.3381896e-13 6.4417306e-09 -1.5202679e-12) triclinic box = (-3.6728802e-06 -3.6625682e-06 -3.6738381e-06) to (6.8938772 6.8938772 6.8938772) with tilt (2.3387756e-13 6.4417306e-09 -1.5202679e-12) triclinic box = (-3.6728802e-06 -3.6625682e-06 -3.6738381e-06) to (6.8938772 6.8938772 6.8938772) with tilt (2.3387756e-13 6.4433451e-09 -1.5202679e-12) triclinic box = (-3.6728802e-06 -3.6625682e-06 -3.6738381e-06) to (6.8938772 6.8938772 6.8938772) with tilt (2.3387756e-13 6.4433451e-09 -1.5206489e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812279 estimated absolute RMS force accuracy = 1.5770859e-05 estimated relative force accuracy = 1.0952256e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.04972256 -12.253031 545184.58 505181.89 546318.17 0.071376386 4782.4941 -0.078177906 -12.253031 545184.58 505181.89 546318.17 0.071376386 4782.4941 -0.078177906 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27000 ave 27000 max 27000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27000 Ave neighs/atom = 1350 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6738005e-06 -3.6625682e-06 -3.6738381e-06) to (6.8956045 6.8938772 6.8938772) with tilt (2.3387756e-13 6.4433451e-09 -1.5206489e-12) triclinic box = (-3.6738005e-06 -3.6634859e-06 -3.6738381e-06) to (6.8956045 6.8956045 6.8938772) with tilt (2.3387756e-13 6.4433451e-09 -1.5206489e-12) triclinic box = (-3.6738005e-06 -3.6634859e-06 -3.6747586e-06) to (6.8956045 6.8956045 6.8956045) with tilt (2.3387756e-13 6.4433451e-09 -1.5206489e-12) triclinic box = (-3.6738005e-06 -3.6634859e-06 -3.6747586e-06) to (6.8956045 6.8956045 6.8956045) with tilt (2.3393616e-13 6.4433451e-09 -1.5206489e-12) triclinic box = (-3.6738005e-06 -3.6634859e-06 -3.6747586e-06) to (6.8956045 6.8956045 6.8956045) with tilt (2.3393616e-13 6.4449596e-09 -1.5206489e-12) triclinic box = (-3.6738005e-06 -3.6634859e-06 -3.6747586e-06) to (6.8956045 6.8956045 6.8956045) with tilt (2.3393616e-13 6.4449596e-09 -1.52103e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18122531 estimated absolute RMS force accuracy = 1.5769874e-05 estimated relative force accuracy = 1.0951571e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.044254475 -12.252066 543962.89 503979.72 545092.48 0.0660629 4848.8127 -0.071500974 -12.252066 543962.89 503979.72 545092.48 0.0660629 4848.8127 -0.071500974 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26984 ave 26984 max 26984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26984 Ave neighs/atom = 1349.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6747208e-06 -3.6634859e-06 -3.6747586e-06) to (6.8973319 6.8956045 6.8956045) with tilt (2.3393616e-13 6.4449596e-09 -1.52103e-12) triclinic box = (-3.6747208e-06 -3.6644036e-06 -3.6747586e-06) to (6.8973319 6.8973319 6.8956045) with tilt (2.3393616e-13 6.4449596e-09 -1.52103e-12) triclinic box = (-3.6747208e-06 -3.6644036e-06 -3.6756791e-06) to (6.8973319 6.8973319 6.8973319) with tilt (2.3393616e-13 6.4449596e-09 -1.52103e-12) triclinic box = (-3.6747208e-06 -3.6644036e-06 -3.6756791e-06) to (6.8973319 6.8973319 6.8973319) with tilt (2.3399476e-13 6.4449596e-09 -1.52103e-12) triclinic box = (-3.6747208e-06 -3.6644036e-06 -3.6756791e-06) to (6.8973319 6.8973319 6.8973319) with tilt (2.3399476e-13 6.446574e-09 -1.52103e-12) triclinic box = (-3.6747208e-06 -3.6644036e-06 -3.6756791e-06) to (6.8973319 6.8973319 6.8973319) with tilt (2.3399476e-13 6.446574e-09 -1.521411e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18122272 estimated absolute RMS force accuracy = 1.5768889e-05 estimated relative force accuracy = 1.0950887e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.038791689 -12.25109 542745.18 502779.93 543872.51 0.064921652 4914.7901 -0.074572661 -12.25109 542745.18 502779.93 543872.51 0.064921652 4914.7901 -0.074572661 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26936 ave 26936 max 26936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26936 Ave neighs/atom = 1346.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6756411e-06 -3.6644036e-06 -3.6756791e-06) to (6.8990592 6.8973319 6.8973319) with tilt (2.3399476e-13 6.446574e-09 -1.521411e-12) triclinic box = (-3.6756411e-06 -3.6653213e-06 -3.6756791e-06) to (6.8990592 6.8990592 6.8973319) with tilt (2.3399476e-13 6.446574e-09 -1.521411e-12) triclinic box = (-3.6756411e-06 -3.6653213e-06 -3.6765997e-06) to (6.8990592 6.8990592 6.8990592) with tilt (2.3399476e-13 6.446574e-09 -1.521411e-12) triclinic box = (-3.6756411e-06 -3.6653213e-06 -3.6765997e-06) to (6.8990592 6.8990592 6.8990592) with tilt (2.3405336e-13 6.446574e-09 -1.521411e-12) triclinic box = (-3.6756411e-06 -3.6653213e-06 -3.6765997e-06) to (6.8990592 6.8990592 6.8990592) with tilt (2.3405336e-13 6.4481885e-09 -1.521411e-12) triclinic box = (-3.6756411e-06 -3.6653213e-06 -3.6765997e-06) to (6.8990592 6.8990592 6.8990592) with tilt (2.3405336e-13 6.4481885e-09 -1.521792e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18122013 estimated absolute RMS force accuracy = 1.5767906e-05 estimated relative force accuracy = 1.0950204e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.033354086 -12.250118 541528.26 501583.21 542653.5 0.04300434 4980.5471 -0.087827804 -12.250118 541528.26 501583.21 542653.5 0.04300434 4980.5471 -0.087827804 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26892 ave 26892 max 26892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26892 Ave neighs/atom = 1344.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6765613e-06 -3.6653213e-06 -3.6765997e-06) to (6.9007866 6.8990592 6.8990592) with tilt (2.3405336e-13 6.4481885e-09 -1.521792e-12) triclinic box = (-3.6765613e-06 -3.666239e-06 -3.6765997e-06) to (6.9007866 6.9007866 6.8990592) with tilt (2.3405336e-13 6.4481885e-09 -1.521792e-12) triclinic box = (-3.6765613e-06 -3.666239e-06 -3.6775202e-06) to (6.9007866 6.9007866 6.9007866) with tilt (2.3405336e-13 6.4481885e-09 -1.521792e-12) triclinic box = (-3.6765613e-06 -3.666239e-06 -3.6775202e-06) to (6.9007866 6.9007866 6.9007866) with tilt (2.3411196e-13 6.4481885e-09 -1.521792e-12) triclinic box = (-3.6765613e-06 -3.666239e-06 -3.6775202e-06) to (6.9007866 6.9007866 6.9007866) with tilt (2.3411196e-13 6.449803e-09 -1.521792e-12) triclinic box = (-3.6765613e-06 -3.666239e-06 -3.6775202e-06) to (6.9007866 6.9007866 6.9007866) with tilt (2.3411196e-13 6.449803e-09 -1.522173e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18121754 estimated absolute RMS force accuracy = 1.5766923e-05 estimated relative force accuracy = 1.0949522e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.027922 -12.249156 540314.34 500388.15 541435.8 0.056210114 5046.0116 -0.068189759 -12.249156 540314.34 500388.15 541435.8 0.056210114 5046.0116 -0.068189759 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26884 ave 26884 max 26884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26884 Ave neighs/atom = 1344.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6774816e-06 -3.666239e-06 -3.6775202e-06) to (6.902514 6.9007866 6.9007866) with tilt (2.3411196e-13 6.449803e-09 -1.522173e-12) triclinic box = (-3.6774816e-06 -3.6671567e-06 -3.6775202e-06) to (6.902514 6.9025139 6.9007866) with tilt (2.3411196e-13 6.449803e-09 -1.522173e-12) triclinic box = (-3.6774816e-06 -3.6671567e-06 -3.6784407e-06) to (6.902514 6.9025139 6.902514) with tilt (2.3411196e-13 6.449803e-09 -1.522173e-12) triclinic box = (-3.6774816e-06 -3.6671567e-06 -3.6784407e-06) to (6.902514 6.9025139 6.902514) with tilt (2.3417057e-13 6.449803e-09 -1.522173e-12) triclinic box = (-3.6774816e-06 -3.6671567e-06 -3.6784407e-06) to (6.902514 6.9025139 6.902514) with tilt (2.3417057e-13 6.4514174e-09 -1.522173e-12) triclinic box = (-3.6774816e-06 -3.6671567e-06 -3.6784407e-06) to (6.902514 6.9025139 6.902514) with tilt (2.3417057e-13 6.4514174e-09 -1.522554e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18121495 estimated absolute RMS force accuracy = 1.5765941e-05 estimated relative force accuracy = 1.094884e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.022513073 -12.248163 539103.43 499197.89 540221.91 0.038168687 5111.1779 -0.089920519 -12.248163 539103.43 499197.89 540221.91 0.038168687 5111.1779 -0.089920519 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26876 ave 26876 max 26876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26876 Ave neighs/atom = 1343.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6784019e-06 -3.6671567e-06 -3.6784407e-06) to (6.9042413 6.9025139 6.902514) with tilt (2.3417057e-13 6.4514174e-09 -1.522554e-12) triclinic box = (-3.6784019e-06 -3.6680744e-06 -3.6784407e-06) to (6.9042413 6.9042413 6.902514) with tilt (2.3417057e-13 6.4514174e-09 -1.522554e-12) triclinic box = (-3.6784019e-06 -3.6680744e-06 -3.6793613e-06) to (6.9042413 6.9042413 6.9042413) with tilt (2.3417057e-13 6.4514174e-09 -1.522554e-12) triclinic box = (-3.6784019e-06 -3.6680744e-06 -3.6793613e-06) to (6.9042413 6.9042413 6.9042413) with tilt (2.3422917e-13 6.4514174e-09 -1.522554e-12) triclinic box = (-3.6784019e-06 -3.6680744e-06 -3.6793613e-06) to (6.9042413 6.9042413 6.9042413) with tilt (2.3422917e-13 6.4530319e-09 -1.522554e-12) triclinic box = (-3.6784019e-06 -3.6680744e-06 -3.6793613e-06) to (6.9042413 6.9042413 6.9042413) with tilt (2.3422917e-13 6.4530319e-09 -1.5229351e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18121236 estimated absolute RMS force accuracy = 1.576496e-05 estimated relative force accuracy = 1.0948159e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.017110584 -12.247189 537894.47 498007.93 539008.9 0.035647563 5176.5497 -0.088567451 -12.247189 537894.47 498007.93 539008.9 0.035647563 5176.5497 -0.088567451 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26856 ave 26856 max 26856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26856 Ave neighs/atom = 1342.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6793222e-06 -3.6680744e-06 -3.6793613e-06) to (6.9059687 6.9042413 6.9042413) with tilt (2.3422917e-13 6.4530319e-09 -1.5229351e-12) triclinic box = (-3.6793222e-06 -3.6689921e-06 -3.6793613e-06) to (6.9059687 6.9059687 6.9042413) with tilt (2.3422917e-13 6.4530319e-09 -1.5229351e-12) triclinic box = (-3.6793222e-06 -3.6689921e-06 -3.6802818e-06) to (6.9059687 6.9059687 6.9059687) with tilt (2.3422917e-13 6.4530319e-09 -1.5229351e-12) triclinic box = (-3.6793222e-06 -3.6689921e-06 -3.6802818e-06) to (6.9059687 6.9059687 6.9059687) with tilt (2.3428777e-13 6.4530319e-09 -1.5229351e-12) triclinic box = (-3.6793222e-06 -3.6689921e-06 -3.6802818e-06) to (6.9059687 6.9059687 6.9059687) with tilt (2.3428777e-13 6.4546464e-09 -1.5229351e-12) triclinic box = (-3.6793222e-06 -3.6689921e-06 -3.6802818e-06) to (6.9059687 6.9059687 6.9059687) with tilt (2.3428777e-13 6.4546464e-09 -1.5233161e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18120977 estimated absolute RMS force accuracy = 1.576398e-05 estimated relative force accuracy = 1.0947478e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.01172861 -12.246217 536687.54 496821.07 537799.09 0.079976559 5241.2298 -0.066880887 -12.246217 536687.54 496821.07 537799.09 0.079976559 5241.2298 -0.066880887 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26848 ave 26848 max 26848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26848 Ave neighs/atom = 1342.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6802425e-06 -3.6689921e-06 -3.6802818e-06) to (6.907696 6.9059687 6.9059687) with tilt (2.3428777e-13 6.4546464e-09 -1.5233161e-12) triclinic box = (-3.6802425e-06 -3.6699098e-06 -3.6802818e-06) to (6.907696 6.907696 6.9059687) with tilt (2.3428777e-13 6.4546464e-09 -1.5233161e-12) triclinic box = (-3.6802425e-06 -3.6699098e-06 -3.6812023e-06) to (6.907696 6.907696 6.907696) with tilt (2.3428777e-13 6.4546464e-09 -1.5233161e-12) triclinic box = (-3.6802425e-06 -3.6699098e-06 -3.6812023e-06) to (6.907696 6.907696 6.907696) with tilt (2.3434637e-13 6.4546464e-09 -1.5233161e-12) triclinic box = (-3.6802425e-06 -3.6699098e-06 -3.6812023e-06) to (6.907696 6.907696 6.907696) with tilt (2.3434637e-13 6.4562608e-09 -1.5233161e-12) triclinic box = (-3.6802425e-06 -3.6699098e-06 -3.6812023e-06) to (6.907696 6.907696 6.907696) with tilt (2.3434637e-13 6.4562608e-09 -1.5236971e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18120718 estimated absolute RMS force accuracy = 1.5763001e-05 estimated relative force accuracy = 1.0946799e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.0063532762 -12.245228 535482.86 495637.83 536591.42 0.057071791 5306.2596 -0.079835994 -12.245228 535482.86 495637.83 536591.42 0.057071791 5306.2596 -0.079835994 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26844 ave 26844 max 26844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26844 Ave neighs/atom = 1342.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6811628e-06 -3.6699098e-06 -3.6812023e-06) to (6.9094234 6.907696 6.907696) with tilt (2.3434637e-13 6.4562608e-09 -1.5236971e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6812023e-06) to (6.9094234 6.9094234 6.907696) with tilt (2.3434637e-13 6.4562608e-09 -1.5236971e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3434637e-13 6.4562608e-09 -1.5236971e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4562608e-09 -1.5236971e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5236971e-12) triclinic box = (-3.6811628e-06 -3.6708275e-06 -3.6821229e-06) to (6.9094234 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1812046 estimated absolute RMS force accuracy = 1.5762023e-05 estimated relative force accuracy = 1.0946119e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.0028802071 -12.244239 534282.01 494458.4 535388.06 0.063740483 5371.4655 -0.10001667 -12.244239 534282.01 494458.4 535388.06 0.063740483 5371.4655 -0.10001667 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26844 ave 26844 max 26844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26844 Ave neighs/atom = 1342.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6820831e-06 -3.6708275e-06 -3.6821229e-06) to (6.9111507 6.9094234 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6820831e-06 -3.6717452e-06 -3.6821229e-06) to (6.9111507 6.9111507 6.9094234) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6820831e-06 -3.6717452e-06 -3.6830434e-06) to (6.9111507 6.9111507 6.9111507) with tilt (2.3440497e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6820831e-06 -3.6717452e-06 -3.6830434e-06) to (6.9111507 6.9111507 6.9111507) with tilt (2.3446357e-13 6.4578753e-09 -1.5240781e-12) triclinic box = (-3.6820831e-06 -3.6717452e-06 -3.6830434e-06) to (6.9111507 6.9111507 6.9111507) with tilt (2.3446357e-13 6.4594898e-09 -1.5240781e-12) triclinic box = (-3.6820831e-06 -3.6717452e-06 -3.6830434e-06) to (6.9111507 6.9111507 6.9111507) with tilt (2.3446357e-13 6.4594898e-09 -1.5244591e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18120201 estimated absolute RMS force accuracy = 1.5761046e-05 estimated relative force accuracy = 1.0945441e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.0063881424 -12.243259 533083.31 493280.26 534186.05 0.047307615 5435.7481 -0.077316037 -12.243259 533083.31 493280.26 534186.05 0.047307615 5435.7481 -0.077316037 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26828 ave 26828 max 26828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26828 Ave neighs/atom = 1341.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6830034e-06 -3.6717452e-06 -3.6830434e-06) to (6.9128781 6.9111507 6.9111507) with tilt (2.3446357e-13 6.4594898e-09 -1.5244591e-12) triclinic box = (-3.6830034e-06 -3.672663e-06 -3.6830434e-06) to (6.9128781 6.9128781 6.9111507) with tilt (2.3446357e-13 6.4594898e-09 -1.5244591e-12) triclinic box = (-3.6830034e-06 -3.672663e-06 -3.6839639e-06) to (6.9128781 6.9128781 6.9128781) with tilt (2.3446357e-13 6.4594898e-09 -1.5244591e-12) triclinic box = (-3.6830034e-06 -3.672663e-06 -3.6839639e-06) to (6.9128781 6.9128781 6.9128781) with tilt (2.3452217e-13 6.4594898e-09 -1.5244591e-12) triclinic box = (-3.6830034e-06 -3.672663e-06 -3.6839639e-06) to (6.9128781 6.9128781 6.9128781) with tilt (2.3452217e-13 6.4611043e-09 -1.5244591e-12) triclinic box = (-3.6830034e-06 -3.672663e-06 -3.6839639e-06) to (6.9128781 6.9128781 6.9128781) with tilt (2.3452217e-13 6.4611043e-09 -1.5248402e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18119942 estimated absolute RMS force accuracy = 1.576007e-05 estimated relative force accuracy = 1.0944763e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.011791789 -12.242265 531887.14 492104.09 532987.25 0.073859969 5499.9871 -0.077644313 -12.242265 531887.14 492104.09 532987.25 0.073859969 5499.9871 -0.077644313 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26820 ave 26820 max 26820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26820 Ave neighs/atom = 1341 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6839237e-06 -3.672663e-06 -3.6839639e-06) to (6.9146054 6.9128781 6.9128781) with tilt (2.3452217e-13 6.4611043e-09 -1.5248402e-12) triclinic box = (-3.6839237e-06 -3.6735807e-06 -3.6839639e-06) to (6.9146054 6.9146054 6.9128781) with tilt (2.3452217e-13 6.4611043e-09 -1.5248402e-12) triclinic box = (-3.6839237e-06 -3.6735807e-06 -3.6848844e-06) to (6.9146054 6.9146054 6.9146054) with tilt (2.3452217e-13 6.4611043e-09 -1.5248402e-12) triclinic box = (-3.6839237e-06 -3.6735807e-06 -3.6848844e-06) to (6.9146054 6.9146054 6.9146054) with tilt (2.3458077e-13 6.4611043e-09 -1.5248402e-12) triclinic box = (-3.6839237e-06 -3.6735807e-06 -3.6848844e-06) to (6.9146054 6.9146054 6.9146054) with tilt (2.3458077e-13 6.4627187e-09 -1.5248402e-12) triclinic box = (-3.6839237e-06 -3.6735807e-06 -3.6848844e-06) to (6.9146054 6.9146054 6.9146054) with tilt (2.3458077e-13 6.4627187e-09 -1.5252212e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18119684 estimated absolute RMS force accuracy = 1.5759094e-05 estimated relative force accuracy = 1.0944085e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.017185869 -12.241274 530693.69 490931.28 531790.52 0.065071513 5563.8128 -0.083254254 -12.241274 530693.69 490931.28 531790.52 0.065071513 5563.8128 -0.083254254 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26816 ave 26816 max 26816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26816 Ave neighs/atom = 1340.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.684844e-06 -3.6735807e-06 -3.6848844e-06) to (6.9163328 6.9146054 6.9146054) with tilt (2.3458077e-13 6.4627187e-09 -1.5252212e-12) triclinic box = (-3.684844e-06 -3.6744984e-06 -3.6848844e-06) to (6.9163328 6.9163328 6.9146054) with tilt (2.3458077e-13 6.4627187e-09 -1.5252212e-12) triclinic box = (-3.684844e-06 -3.6744984e-06 -3.685805e-06) to (6.9163328 6.9163328 6.9163328) with tilt (2.3458077e-13 6.4627187e-09 -1.5252212e-12) triclinic box = (-3.684844e-06 -3.6744984e-06 -3.685805e-06) to (6.9163328 6.9163328 6.9163328) with tilt (2.3463938e-13 6.4627187e-09 -1.5252212e-12) triclinic box = (-3.684844e-06 -3.6744984e-06 -3.685805e-06) to (6.9163328 6.9163328 6.9163328) with tilt (2.3463938e-13 6.4643332e-09 -1.5252212e-12) triclinic box = (-3.684844e-06 -3.6744984e-06 -3.685805e-06) to (6.9163328 6.9163328 6.9163328) with tilt (2.3463938e-13 6.4643332e-09 -1.5256022e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18119425 estimated absolute RMS force accuracy = 1.575812e-05 estimated relative force accuracy = 1.0943409e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.022560808 -12.240276 529503.28 489761.12 530596.81 0.063012558 5627.3922 -0.076530429 -12.240276 529503.28 489761.12 530596.81 0.063012558 5627.3922 -0.076530429 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26800 ave 26800 max 26800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26800 Ave neighs/atom = 1340 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6857643e-06 -3.6744984e-06 -3.685805e-06) to (6.9180602 6.9163328 6.9163328) with tilt (2.3463938e-13 6.4643332e-09 -1.5256022e-12) triclinic box = (-3.6857643e-06 -3.6754161e-06 -3.685805e-06) to (6.9180602 6.9180601 6.9163328) with tilt (2.3463938e-13 6.4643332e-09 -1.5256022e-12) triclinic box = (-3.6857643e-06 -3.6754161e-06 -3.6867255e-06) to (6.9180602 6.9180601 6.9180602) with tilt (2.3463938e-13 6.4643332e-09 -1.5256022e-12) triclinic box = (-3.6857643e-06 -3.6754161e-06 -3.6867255e-06) to (6.9180602 6.9180601 6.9180602) with tilt (2.3469798e-13 6.4643332e-09 -1.5256022e-12) triclinic box = (-3.6857643e-06 -3.6754161e-06 -3.6867255e-06) to (6.9180602 6.9180601 6.9180602) with tilt (2.3469798e-13 6.4659477e-09 -1.5256022e-12) triclinic box = (-3.6857643e-06 -3.6754161e-06 -3.6867255e-06) to (6.9180602 6.9180601 6.9180602) with tilt (2.3469798e-13 6.4659477e-09 -1.5259832e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18119167 estimated absolute RMS force accuracy = 1.5757147e-05 estimated relative force accuracy = 1.0942733e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.027923271 -12.239278 528315.2 488592.62 529405.89 0.052175111 5690.9938 -0.063014036 -12.239278 528315.2 488592.62 529405.89 0.052175111 5690.9938 -0.063014036 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26800 ave 26800 max 26800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26800 Ave neighs/atom = 1340 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6866845e-06 -3.6754161e-06 -3.6867255e-06) to (6.9197875 6.9180601 6.9180602) with tilt (2.3469798e-13 6.4659477e-09 -1.5259832e-12) triclinic box = (-3.6866845e-06 -3.6763338e-06 -3.6867255e-06) to (6.9197875 6.9197875 6.9180602) with tilt (2.3469798e-13 6.4659477e-09 -1.5259832e-12) triclinic box = (-3.6866845e-06 -3.6763338e-06 -3.687646e-06) to (6.9197875 6.9197875 6.9197875) with tilt (2.3469798e-13 6.4659477e-09 -1.5259832e-12) triclinic box = (-3.6866845e-06 -3.6763338e-06 -3.687646e-06) to (6.9197875 6.9197875 6.9197875) with tilt (2.3475658e-13 6.4659477e-09 -1.5259832e-12) triclinic box = (-3.6866845e-06 -3.6763338e-06 -3.687646e-06) to (6.9197875 6.9197875 6.9197875) with tilt (2.3475658e-13 6.4675621e-09 -1.5259832e-12) triclinic box = (-3.6866845e-06 -3.6763338e-06 -3.687646e-06) to (6.9197875 6.9197875 6.9197875) with tilt (2.3475658e-13 6.4675621e-09 -1.5263642e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18118909 estimated absolute RMS force accuracy = 1.5756174e-05 estimated relative force accuracy = 1.0942057e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.033270394 -12.238279 527129.22 487427.58 528216.71 0.086684722 5754.4666 -0.080249267 -12.238279 527129.22 487427.58 528216.71 0.086684722 5754.4666 -0.080249267 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26800 ave 26800 max 26800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26800 Ave neighs/atom = 1340 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6876048e-06 -3.6763338e-06 -3.687646e-06) to (6.9215149 6.9197875 6.9197875) with tilt (2.3475658e-13 6.4675621e-09 -1.5263642e-12) triclinic box = (-3.6876048e-06 -3.6772515e-06 -3.687646e-06) to (6.9215149 6.9215149 6.9197875) with tilt (2.3475658e-13 6.4675621e-09 -1.5263642e-12) triclinic box = (-3.6876048e-06 -3.6772515e-06 -3.6885666e-06) to (6.9215149 6.9215149 6.9215149) with tilt (2.3475658e-13 6.4675621e-09 -1.5263642e-12) triclinic box = (-3.6876048e-06 -3.6772515e-06 -3.6885666e-06) to (6.9215149 6.9215149 6.9215149) with tilt (2.3481518e-13 6.4675621e-09 -1.5263642e-12) triclinic box = (-3.6876048e-06 -3.6772515e-06 -3.6885666e-06) to (6.9215149 6.9215149 6.9215149) with tilt (2.3481518e-13 6.4691766e-09 -1.5263642e-12) triclinic box = (-3.6876048e-06 -3.6772515e-06 -3.6885666e-06) to (6.9215149 6.9215149 6.9215149) with tilt (2.3481518e-13 6.4691766e-09 -1.5267452e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1811865 estimated absolute RMS force accuracy = 1.5755202e-05 estimated relative force accuracy = 1.0941382e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.038606331 -12.237283 525945.93 486265.01 527030.31 0.082498253 5817.3723 -0.099347519 -12.237283 525945.93 486265.01 527030.31 0.082498253 5817.3723 -0.099347519 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26752 ave 26752 max 26752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26752 Ave neighs/atom = 1337.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6885251e-06 -3.6772515e-06 -3.6885666e-06) to (6.9232422 6.9215149 6.9215149) with tilt (2.3481518e-13 6.4691766e-09 -1.5267452e-12) triclinic box = (-3.6885251e-06 -3.6781692e-06 -3.6885666e-06) to (6.9232422 6.9232422 6.9215149) with tilt (2.3481518e-13 6.4691766e-09 -1.5267452e-12) triclinic box = (-3.6885251e-06 -3.6781692e-06 -3.6894871e-06) to (6.9232422 6.9232422 6.9232422) with tilt (2.3481518e-13 6.4691766e-09 -1.5267452e-12) triclinic box = (-3.6885251e-06 -3.6781692e-06 -3.6894871e-06) to (6.9232422 6.9232422 6.9232422) with tilt (2.3487378e-13 6.4691766e-09 -1.5267452e-12) triclinic box = (-3.6885251e-06 -3.6781692e-06 -3.6894871e-06) to (6.9232422 6.9232422 6.9232422) with tilt (2.3487378e-13 6.4707911e-09 -1.5267452e-12) triclinic box = (-3.6885251e-06 -3.6781692e-06 -3.6894871e-06) to (6.9232422 6.9232422 6.9232422) with tilt (2.3487378e-13 6.4707911e-09 -1.5271263e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18118392 estimated absolute RMS force accuracy = 1.5754231e-05 estimated relative force accuracy = 1.0940708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.043923095 -12.236277 524765.53 485103.89 525846.87 0.059655533 5880.2707 -0.078512131 -12.236277 524765.53 485103.89 525846.87 0.059655533 5880.2707 -0.078512131 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26736 ave 26736 max 26736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26736 Ave neighs/atom = 1336.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6894454e-06 -3.6781692e-06 -3.6894871e-06) to (6.9249696 6.9232422 6.9232422) with tilt (2.3487378e-13 6.4707911e-09 -1.5271263e-12) triclinic box = (-3.6894454e-06 -3.6790869e-06 -3.6894871e-06) to (6.9249696 6.9249696 6.9232422) with tilt (2.3487378e-13 6.4707911e-09 -1.5271263e-12) triclinic box = (-3.6894454e-06 -3.6790869e-06 -3.6904076e-06) to (6.9249696 6.9249696 6.9249696) with tilt (2.3487378e-13 6.4707911e-09 -1.5271263e-12) triclinic box = (-3.6894454e-06 -3.6790869e-06 -3.6904076e-06) to (6.9249696 6.9249696 6.9249696) with tilt (2.3493238e-13 6.4707911e-09 -1.5271263e-12) triclinic box = (-3.6894454e-06 -3.6790869e-06 -3.6904076e-06) to (6.9249696 6.9249696 6.9249696) with tilt (2.3493238e-13 6.4724055e-09 -1.5271263e-12) triclinic box = (-3.6894454e-06 -3.6790869e-06 -3.6904076e-06) to (6.9249696 6.9249696 6.9249696) with tilt (2.3493238e-13 6.4724055e-09 -1.5275073e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18118134 estimated absolute RMS force accuracy = 1.5753262e-05 estimated relative force accuracy = 1.0940035e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.049228246 -12.235267 523587.43 483946.96 524666.12 0.063060949 5942.9985 -0.073362262 -12.235267 523587.43 483946.96 524666.12 0.063060949 5942.9985 -0.073362262 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26728 ave 26728 max 26728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26728 Ave neighs/atom = 1336.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6903657e-06 -3.6790869e-06 -3.6904076e-06) to (6.9266969 6.9249696 6.9249696) with tilt (2.3493238e-13 6.4724055e-09 -1.5275073e-12) triclinic box = (-3.6903657e-06 -3.6800046e-06 -3.6904076e-06) to (6.9266969 6.9266969 6.9249696) with tilt (2.3493238e-13 6.4724055e-09 -1.5275073e-12) triclinic box = (-3.6903657e-06 -3.6800046e-06 -3.6913282e-06) to (6.9266969 6.9266969 6.9266969) with tilt (2.3493238e-13 6.4724055e-09 -1.5275073e-12) triclinic box = (-3.6903657e-06 -3.6800046e-06 -3.6913282e-06) to (6.9266969 6.9266969 6.9266969) with tilt (2.3499098e-13 6.4724055e-09 -1.5275073e-12) triclinic box = (-3.6903657e-06 -3.6800046e-06 -3.6913282e-06) to (6.9266969 6.9266969 6.9266969) with tilt (2.3499098e-13 6.47402e-09 -1.5275073e-12) triclinic box = (-3.6903657e-06 -3.6800046e-06 -3.6913282e-06) to (6.9266969 6.9266969 6.9266969) with tilt (2.3499098e-13 6.47402e-09 -1.5278883e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18117876 estimated absolute RMS force accuracy = 1.5752293e-05 estimated relative force accuracy = 1.0939362e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.054519141 -12.234261 522411.22 482792.28 523486.95 0.074718263 6005.2422 -0.075288162 -12.234261 522411.22 482792.28 523486.95 0.074718263 6005.2422 -0.075288162 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26712 ave 26712 max 26712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26712 Ave neighs/atom = 1335.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.691286e-06 -3.6800046e-06 -3.6913282e-06) to (6.9284243 6.9266969 6.9266969) with tilt (2.3499098e-13 6.47402e-09 -1.5278883e-12) triclinic box = (-3.691286e-06 -3.6809223e-06 -3.6913282e-06) to (6.9284243 6.9284243 6.9266969) with tilt (2.3499098e-13 6.47402e-09 -1.5278883e-12) triclinic box = (-3.691286e-06 -3.6809223e-06 -3.6922487e-06) to (6.9284243 6.9284243 6.9284243) with tilt (2.3499098e-13 6.47402e-09 -1.5278883e-12) triclinic box = (-3.691286e-06 -3.6809223e-06 -3.6922487e-06) to (6.9284243 6.9284243 6.9284243) with tilt (2.3504958e-13 6.47402e-09 -1.5278883e-12) triclinic box = (-3.691286e-06 -3.6809223e-06 -3.6922487e-06) to (6.9284243 6.9284243 6.9284243) with tilt (2.3504958e-13 6.4756345e-09 -1.5278883e-12) triclinic box = (-3.691286e-06 -3.6809223e-06 -3.6922487e-06) to (6.9284243 6.9284243 6.9284243) with tilt (2.3504958e-13 6.4756345e-09 -1.5282693e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18117618 estimated absolute RMS force accuracy = 1.5751325e-05 estimated relative force accuracy = 1.093869e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.059798712 -12.233253 521239.14 481638.62 522311.13 0.074670102 6067.8886 -0.070055777 -12.233253 521239.14 481638.62 522311.13 0.074670102 6067.8886 -0.070055777 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26680 ave 26680 max 26680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26680 Ave neighs/atom = 1334 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6922063e-06 -3.6809223e-06 -3.6922487e-06) to (6.9301516 6.9284243 6.9284243) with tilt (2.3504958e-13 6.4756345e-09 -1.5282693e-12) triclinic box = (-3.6922063e-06 -3.68184e-06 -3.6922487e-06) to (6.9301516 6.9301516 6.9284243) with tilt (2.3504958e-13 6.4756345e-09 -1.5282693e-12) triclinic box = (-3.6922063e-06 -3.68184e-06 -3.6931692e-06) to (6.9301516 6.9301516 6.9301516) with tilt (2.3504958e-13 6.4756345e-09 -1.5282693e-12) triclinic box = (-3.6922063e-06 -3.68184e-06 -3.6931692e-06) to (6.9301516 6.9301516 6.9301516) with tilt (2.3510819e-13 6.4756345e-09 -1.5282693e-12) triclinic box = (-3.6922063e-06 -3.68184e-06 -3.6931692e-06) to (6.9301516 6.9301516 6.9301516) with tilt (2.3510819e-13 6.4772489e-09 -1.5282693e-12) triclinic box = (-3.6922063e-06 -3.68184e-06 -3.6931692e-06) to (6.9301516 6.9301516 6.9301516) with tilt (2.3510819e-13 6.4772489e-09 -1.5286503e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1811736 estimated absolute RMS force accuracy = 1.5750357e-05 estimated relative force accuracy = 1.0938018e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.06505911 -12.232234 520069.14 480489.68 521138.28 0.077929024 6130.107 -0.094660009 -12.232234 520069.14 480489.68 521138.28 0.077929024 6130.107 -0.094660009 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26640 ave 26640 max 26640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26640 Ave neighs/atom = 1332 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6931266e-06 -3.68184e-06 -3.6931692e-06) to (6.931879 6.9301516 6.9301516) with tilt (2.3510819e-13 6.4772489e-09 -1.5286503e-12) triclinic box = (-3.6931266e-06 -3.6827577e-06 -3.6931692e-06) to (6.931879 6.931879 6.9301516) with tilt (2.3510819e-13 6.4772489e-09 -1.5286503e-12) triclinic box = (-3.6931266e-06 -3.6827577e-06 -3.6940898e-06) to (6.931879 6.931879 6.931879) with tilt (2.3510819e-13 6.4772489e-09 -1.5286503e-12) triclinic box = (-3.6931266e-06 -3.6827577e-06 -3.6940898e-06) to (6.931879 6.931879 6.931879) with tilt (2.3516679e-13 6.4772489e-09 -1.5286503e-12) triclinic box = (-3.6931266e-06 -3.6827577e-06 -3.6940898e-06) to (6.931879 6.931879 6.931879) with tilt (2.3516679e-13 6.4788634e-09 -1.5286503e-12) triclinic box = (-3.6931266e-06 -3.6827577e-06 -3.6940898e-06) to (6.931879 6.931879 6.931879) with tilt (2.3516679e-13 6.4788634e-09 -1.5290314e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18117102 estimated absolute RMS force accuracy = 1.5749391e-05 estimated relative force accuracy = 1.0937347e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.070308774 -12.23122 518900.69 479342.09 519966.98 0.073437363 6192.1638 -0.092042489 -12.23122 518900.69 479342.09 519966.98 0.073437363 6192.1638 -0.092042489 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26600 ave 26600 max 26600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26600 Ave neighs/atom = 1330 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6940469e-06 -3.6827577e-06 -3.6940898e-06) to (6.9336064 6.931879 6.931879) with tilt (2.3516679e-13 6.4788634e-09 -1.5290314e-12) triclinic box = (-3.6940469e-06 -3.6836754e-06 -3.6940898e-06) to (6.9336064 6.9336063 6.931879) with tilt (2.3516679e-13 6.4788634e-09 -1.5290314e-12) triclinic box = (-3.6940469e-06 -3.6836754e-06 -3.6950103e-06) to (6.9336064 6.9336063 6.9336064) with tilt (2.3516679e-13 6.4788634e-09 -1.5290314e-12) triclinic box = (-3.6940469e-06 -3.6836754e-06 -3.6950103e-06) to (6.9336064 6.9336063 6.9336064) with tilt (2.3522539e-13 6.4788634e-09 -1.5290314e-12) triclinic box = (-3.6940469e-06 -3.6836754e-06 -3.6950103e-06) to (6.9336064 6.9336063 6.9336064) with tilt (2.3522539e-13 6.4804779e-09 -1.5290314e-12) triclinic box = (-3.6940469e-06 -3.6836754e-06 -3.6950103e-06) to (6.9336064 6.9336063 6.9336064) with tilt (2.3522539e-13 6.4804779e-09 -1.5294124e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18116844 estimated absolute RMS force accuracy = 1.5748426e-05 estimated relative force accuracy = 1.0936676e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.075539455 -12.230201 517735.28 478198.66 518798.28 0.060889172 6253.4141 -0.096946931 -12.230201 517735.28 478198.66 518798.28 0.060889172 6253.4141 -0.096946931 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26556 ave 26556 max 26556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26556 Ave neighs/atom = 1327.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6949672e-06 -3.6836754e-06 -3.6950103e-06) to (6.9353337 6.9336063 6.9336064) with tilt (2.3522539e-13 6.4804779e-09 -1.5294124e-12) triclinic box = (-3.6949672e-06 -3.6845931e-06 -3.6950103e-06) to (6.9353337 6.9353337 6.9336064) with tilt (2.3522539e-13 6.4804779e-09 -1.5294124e-12) triclinic box = (-3.6949672e-06 -3.6845931e-06 -3.6959308e-06) to (6.9353337 6.9353337 6.9353337) with tilt (2.3522539e-13 6.4804779e-09 -1.5294124e-12) triclinic box = (-3.6949672e-06 -3.6845931e-06 -3.6959308e-06) to (6.9353337 6.9353337 6.9353337) with tilt (2.3528399e-13 6.4804779e-09 -1.5294124e-12) triclinic box = (-3.6949672e-06 -3.6845931e-06 -3.6959308e-06) to (6.9353337 6.9353337 6.9353337) with tilt (2.3528399e-13 6.4820923e-09 -1.5294124e-12) triclinic box = (-3.6949672e-06 -3.6845931e-06 -3.6959308e-06) to (6.9353337 6.9353337 6.9353337) with tilt (2.3528399e-13 6.4820923e-09 -1.5297934e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18116586 estimated absolute RMS force accuracy = 1.5747461e-05 estimated relative force accuracy = 1.0936007e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.080762498 -12.229182 516572.35 477055.96 517632.47 0.078181091 6314.8214 -0.085534391 -12.229182 516572.35 477055.96 517632.47 0.078181091 6314.8214 -0.085534391 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26540 ave 26540 max 26540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26540 Ave neighs/atom = 1327 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6958875e-06 -3.6845931e-06 -3.6959308e-06) to (6.9370611 6.9353337 6.9353337) with tilt (2.3528399e-13 6.4820923e-09 -1.5297934e-12) triclinic box = (-3.6958875e-06 -3.6855109e-06 -3.6959308e-06) to (6.9370611 6.9370611 6.9353337) with tilt (2.3528399e-13 6.4820923e-09 -1.5297934e-12) triclinic box = (-3.6958875e-06 -3.6855109e-06 -3.6968513e-06) to (6.9370611 6.9370611 6.9370611) with tilt (2.3528399e-13 6.4820923e-09 -1.5297934e-12) triclinic box = (-3.6958875e-06 -3.6855109e-06 -3.6968513e-06) to (6.9370611 6.9370611 6.9370611) with tilt (2.3534259e-13 6.4820923e-09 -1.5297934e-12) triclinic box = (-3.6958875e-06 -3.6855109e-06 -3.6968513e-06) to (6.9370611 6.9370611 6.9370611) with tilt (2.3534259e-13 6.4837068e-09 -1.5297934e-12) triclinic box = (-3.6958875e-06 -3.6855109e-06 -3.6968513e-06) to (6.9370611 6.9370611 6.9370611) with tilt (2.3534259e-13 6.4837068e-09 -1.5301744e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18116328 estimated absolute RMS force accuracy = 1.5746498e-05 estimated relative force accuracy = 1.0935338e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.08596845 -12.228162 515412.05 475915.76 516468.92 0.087734472 6376.3546 -0.072708319 -12.228162 515412.05 475915.76 516468.92 0.087734472 6376.3546 -0.072708319 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26540 ave 26540 max 26540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26540 Ave neighs/atom = 1327 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6968077e-06 -3.6855109e-06 -3.6968513e-06) to (6.9387884 6.9370611 6.9370611) with tilt (2.3534259e-13 6.4837068e-09 -1.5301744e-12) triclinic box = (-3.6968077e-06 -3.6864286e-06 -3.6968513e-06) to (6.9387884 6.9387884 6.9370611) with tilt (2.3534259e-13 6.4837068e-09 -1.5301744e-12) triclinic box = (-3.6968077e-06 -3.6864286e-06 -3.6977719e-06) to (6.9387884 6.9387884 6.9387884) with tilt (2.3534259e-13 6.4837068e-09 -1.5301744e-12) triclinic box = (-3.6968077e-06 -3.6864286e-06 -3.6977719e-06) to (6.9387884 6.9387884 6.9387884) with tilt (2.3540119e-13 6.4837068e-09 -1.5301744e-12) triclinic box = (-3.6968077e-06 -3.6864286e-06 -3.6977719e-06) to (6.9387884 6.9387884 6.9387884) with tilt (2.3540119e-13 6.4853213e-09 -1.5301744e-12) triclinic box = (-3.6968077e-06 -3.6864286e-06 -3.6977719e-06) to (6.9387884 6.9387884 6.9387884) with tilt (2.3540119e-13 6.4853213e-09 -1.5305554e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18116071 estimated absolute RMS force accuracy = 1.5745535e-05 estimated relative force accuracy = 1.0934669e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.091157168 -12.227132 514253.57 474779.32 515308.33 0.074193778 6437.3979 -0.10185291 -12.227132 514253.57 474779.32 515308.33 0.074193778 6437.3979 -0.10185291 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26512 ave 26512 max 26512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26512 Ave neighs/atom = 1325.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.697728e-06 -3.6864286e-06 -3.6977719e-06) to (6.9405158 6.9387884 6.9387884) with tilt (2.3540119e-13 6.4853213e-09 -1.5305554e-12) triclinic box = (-3.697728e-06 -3.6873463e-06 -3.6977719e-06) to (6.9405158 6.9405158 6.9387884) with tilt (2.3540119e-13 6.4853213e-09 -1.5305554e-12) triclinic box = (-3.697728e-06 -3.6873463e-06 -3.6986924e-06) to (6.9405158 6.9405158 6.9405158) with tilt (2.3540119e-13 6.4853213e-09 -1.5305554e-12) triclinic box = (-3.697728e-06 -3.6873463e-06 -3.6986924e-06) to (6.9405158 6.9405158 6.9405158) with tilt (2.3545979e-13 6.4853213e-09 -1.5305554e-12) triclinic box = (-3.697728e-06 -3.6873463e-06 -3.6986924e-06) to (6.9405158 6.9405158 6.9405158) with tilt (2.3545979e-13 6.4869358e-09 -1.5305554e-12) triclinic box = (-3.697728e-06 -3.6873463e-06 -3.6986924e-06) to (6.9405158 6.9405158 6.9405158) with tilt (2.3545979e-13 6.4869358e-09 -1.5309365e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115813 estimated absolute RMS force accuracy = 1.5744574e-05 estimated relative force accuracy = 1.0934001e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.096333958 -12.226107 513098.13 473644.01 514149.56 0.05958295 6497.9704 -0.1113186 -12.226107 513098.13 473644.01 514149.56 0.05958295 6497.9704 -0.1113186 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26492 ave 26492 max 26492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26492 Ave neighs/atom = 1324.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6986483e-06 -3.6873463e-06 -3.6986924e-06) to (6.9422431 6.9405158 6.9405158) with tilt (2.3545979e-13 6.4869358e-09 -1.5309365e-12) triclinic box = (-3.6986483e-06 -3.688264e-06 -3.6986924e-06) to (6.9422431 6.9422431 6.9405158) with tilt (2.3545979e-13 6.4869358e-09 -1.5309365e-12) triclinic box = (-3.6986483e-06 -3.688264e-06 -3.6996129e-06) to (6.9422431 6.9422431 6.9422431) with tilt (2.3545979e-13 6.4869358e-09 -1.5309365e-12) triclinic box = (-3.6986483e-06 -3.688264e-06 -3.6996129e-06) to (6.9422431 6.9422431 6.9422431) with tilt (2.3551839e-13 6.4869358e-09 -1.5309365e-12) triclinic box = (-3.6986483e-06 -3.688264e-06 -3.6996129e-06) to (6.9422431 6.9422431 6.9422431) with tilt (2.3551839e-13 6.4885502e-09 -1.5309365e-12) triclinic box = (-3.6986483e-06 -3.688264e-06 -3.6996129e-06) to (6.9422431 6.9422431 6.9422431) with tilt (2.3551839e-13 6.4885502e-09 -1.5313175e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115556 estimated absolute RMS force accuracy = 1.5743613e-05 estimated relative force accuracy = 1.0933334e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.10150184 -12.225082 511945.47 472511.88 512993.43 0.075411425 6558.8299 -0.061724002 -12.225082 511945.47 472511.88 512993.43 0.075411425 6558.8299 -0.061724002 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26488 ave 26488 max 26488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26488 Ave neighs/atom = 1324.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6995686e-06 -3.688264e-06 -3.6996129e-06) to (6.9439705 6.9422431 6.9422431) with tilt (2.3551839e-13 6.4885502e-09 -1.5313175e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.6996129e-06) to (6.9439705 6.9439705 6.9422431) with tilt (2.3551839e-13 6.4885502e-09 -1.5313175e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.3551839e-13 6.4885502e-09 -1.5313175e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4885502e-09 -1.5313175e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4901647e-09 -1.5313175e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4901647e-09 -1.5316985e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115298 estimated absolute RMS force accuracy = 1.5742653e-05 estimated relative force accuracy = 1.0932667e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2764 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0.10664733 -12.224046 510794.51 471382.36 511840.16 0.062610469 6619.2817 -0.072761577 -12.224046 510794.51 471382.36 511840.16 0.062610469 6619.2817 -0.072761577 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26480 ave 26480 max 26480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26480 Ave neighs/atom = 1324 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 498005.67901840084232 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4901647e-09 -1.5316985e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4901647e-09 -1.5316985e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4901647e-09 -1.5316985e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4901647e-09 -1.5316985e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4901647e-09 -1.5316985e-12) triclinic box = (-3.6995686e-06 -3.6891817e-06 -3.7005335e-06) to (6.9439705 6.9439705 6.9439705) with tilt (2.35577e-13 6.4901647e-09 -1.5316985e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115298 estimated absolute RMS force accuracy = 1.5742653e-05 estimated relative force accuracy = 1.0932667e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2764 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2764 0 -12.224046 510794.51 471382.36 511840.16 0.062610469 6619.2817 -0.072761577 -12.224046 510794.51 471382.36 511840.16 0.062610469 6619.2817 -0.072761577 2766 0 -12.224047 510794.36 471382.17 511840.02 0.070439148 6619.2727 -0.073730061 -12.224047 510794.36 471382.17 511840.02 0.070439148 6619.2727 -0.073730061 Loop time of 0.0299142 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.2240461934684 -12.224046507861 -12.224046507861 Force two-norm initial, final = 180.39232 180.39227 Force max component initial, final = 106.95905 106.95902 Final line search alpha, max atom move = 7.1330071e-12 7.6293945e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02553 | 0.02553 | 0.02553 | 0.0 | 85.35 Bond | 8.714e-06 | 8.714e-06 | 8.714e-06 | 0.0 | 0.03 Kspace | 0.00014937 | 0.00014937 | 0.00014937 | 0.0 | 0.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 5.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.556e-06 | 5.556e-06 | 5.556e-06 | 0.0 | 0.02 Other | | 0.002436 | | | 8.14 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26480 ave 26480 max 26480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26480 Ave neighs/atom = 1324 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115298 estimated absolute RMS force accuracy = 1.5742653e-05 estimated relative force accuracy = 1.0932667e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2766 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2766 0.10664694 -12.224047 510784.37 471382.17 511803.75 0.072356694 6612.7297 -0.077258822 -12.224047 510784.37 471382.17 511803.75 0.072356694 6612.7297 -0.077258822 2824 0.0032948267 -12.22438 516185.58 472986.56 517156.39 0.042529072 5396.904 -0.062234137 -12.22438 516185.58 472986.56 517156.39 0.042529072 5396.904 -0.062234137 Loop time of 0.0512179 on 1 procs for 58 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.2240465078611 -12.2243790163011 -12.2243796759345 Force two-norm initial, final = 0.42720227 0.0099782428 Force max component initial, final = 0.10664694 0.0032948267 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 58 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047248 | 0.047248 | 0.047248 | 0.0 | 92.25 Bond | 1.4206e-05 | 1.4206e-05 | 1.4206e-05 | 0.0 | 0.03 Kspace | 0.00028448 | 0.00028448 | 0.00028448 | 0.0 | 0.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033783 | 0.0033783 | 0.0033783 | 0.0 | 6.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002933 | | | 0.57 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26480 ave 26480 max 26480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26480 Ave neighs/atom = 1324 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 71 =========================== Changing box ... triclinic box = (-3.7652443e-06 -3.7672523e-06 -3.7852988e-06) to (6.9092507 6.9439706 6.9439706) with tilt (2.5695134e-13 8.6805773e-09 -1.556969e-12) triclinic box = (-3.7652443e-06 -3.7484161e-06 -3.7852988e-06) to (6.9092507 6.9092507 6.9439706) with tilt (2.5695134e-13 8.6805773e-09 -1.556969e-12) triclinic box = (-3.7652443e-06 -3.7484161e-06 -3.7663723e-06) to (6.9092507 6.9092507 6.9092507) with tilt (2.5695134e-13 8.6805773e-09 -1.556969e-12) triclinic box = (-3.7652443e-06 -3.7484161e-06 -3.7663723e-06) to (6.9092507 6.9092507 6.9092507) with tilt (2.5566659e-13 8.6805773e-09 -1.556969e-12) triclinic box = (-3.7652443e-06 -3.7484161e-06 -3.7663723e-06) to (6.9092507 6.9092507 6.9092507) with tilt (2.5566659e-13 8.6371744e-09 -1.556969e-12) triclinic box = (-3.7652443e-06 -3.7484161e-06 -3.7663723e-06) to (6.9092507 6.9092507 6.9092507) with tilt (2.5566659e-13 8.6371744e-09 -1.5491842e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18120485 estimated absolute RMS force accuracy = 1.5762121e-05 estimated relative force accuracy = 1.0946187e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.11000979 -12.244019 540006.03 496258.53 541032.55 0.051289278 4126.7254 -0.053057471 -12.244019 540006.03 496258.53 541032.55 0.051289278 4126.7254 -0.053057471 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26844 ave 26844 max 26844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26844 Ave neighs/atom = 1342.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7661903e-06 -3.7484161e-06 -3.7663723e-06) to (6.9109867 6.9092507 6.9092507) with tilt (2.5566659e-13 8.6371744e-09 -1.5491842e-12) triclinic box = (-3.7661903e-06 -3.7493579e-06 -3.7663723e-06) to (6.9109867 6.9109867 6.9092507) with tilt (2.5566659e-13 8.6371744e-09 -1.5491842e-12) triclinic box = (-3.7661903e-06 -3.7493579e-06 -3.7673186e-06) to (6.9109867 6.9109867 6.9109867) with tilt (2.5566659e-13 8.6371744e-09 -1.5491842e-12) triclinic box = (-3.7661903e-06 -3.7493579e-06 -3.7673186e-06) to (6.9109867 6.9109867 6.9109867) with tilt (2.5573082e-13 8.6371744e-09 -1.5491842e-12) triclinic box = (-3.7661903e-06 -3.7493579e-06 -3.7673186e-06) to (6.9109867 6.9109867 6.9109867) with tilt (2.5573082e-13 8.6393445e-09 -1.5491842e-12) triclinic box = (-3.7661903e-06 -3.7493579e-06 -3.7673186e-06) to (6.9109867 6.9109867 6.9109867) with tilt (2.5573082e-13 8.6393445e-09 -1.5495734e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18120225 estimated absolute RMS force accuracy = 1.5761139e-05 estimated relative force accuracy = 1.0945505e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.10438148 -12.243068 538789.45 495070.54 539813.2 0.05746708 4191.9399 -0.071061373 -12.243068 538789.45 495070.54 539813.2 0.05746708 4191.9399 -0.071061373 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26824 ave 26824 max 26824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26824 Ave neighs/atom = 1341.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7671364e-06 -3.7493579e-06 -3.7673186e-06) to (6.9127227 6.9109867 6.9109867) with tilt (2.5573082e-13 8.6393445e-09 -1.5495734e-12) triclinic box = (-3.7671364e-06 -3.7502997e-06 -3.7673186e-06) to (6.9127227 6.9127227 6.9109867) with tilt (2.5573082e-13 8.6393445e-09 -1.5495734e-12) triclinic box = (-3.7671364e-06 -3.7502997e-06 -3.7682649e-06) to (6.9127227 6.9127227 6.9127227) with tilt (2.5573082e-13 8.6393445e-09 -1.5495734e-12) triclinic box = (-3.7671364e-06 -3.7502997e-06 -3.7682649e-06) to (6.9127227 6.9127227 6.9127227) with tilt (2.5579506e-13 8.6393445e-09 -1.5495734e-12) triclinic box = (-3.7671364e-06 -3.7502997e-06 -3.7682649e-06) to (6.9127227 6.9127227 6.9127227) with tilt (2.5579506e-13 8.6415147e-09 -1.5495734e-12) triclinic box = (-3.7671364e-06 -3.7502997e-06 -3.7682649e-06) to (6.9127227 6.9127227 6.9127227) with tilt (2.5579506e-13 8.6415147e-09 -1.5499627e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18119966 estimated absolute RMS force accuracy = 1.5760158e-05 estimated relative force accuracy = 1.0944824e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.098772571 -12.242094 537577.51 493885.11 538598.82 0.051031156 4258.023 -0.046460069 -12.242094 537577.51 493885.11 538598.82 0.051031156 4258.023 -0.046460069 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26816 ave 26816 max 26816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26816 Ave neighs/atom = 1340.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7680824e-06 -3.7502997e-06 -3.7682649e-06) to (6.9144587 6.9127227 6.9127227) with tilt (2.5579506e-13 8.6415147e-09 -1.5499627e-12) triclinic box = (-3.7680824e-06 -3.7512415e-06 -3.7682649e-06) to (6.9144587 6.9144587 6.9127227) with tilt (2.5579506e-13 8.6415147e-09 -1.5499627e-12) triclinic box = (-3.7680824e-06 -3.7512415e-06 -3.7692113e-06) to (6.9144587 6.9144587 6.9144587) with tilt (2.5579506e-13 8.6415147e-09 -1.5499627e-12) triclinic box = (-3.7680824e-06 -3.7512415e-06 -3.7692113e-06) to (6.9144587 6.9144587 6.9144587) with tilt (2.558593e-13 8.6415147e-09 -1.5499627e-12) triclinic box = (-3.7680824e-06 -3.7512415e-06 -3.7692113e-06) to (6.9144587 6.9144587 6.9144587) with tilt (2.558593e-13 8.6436848e-09 -1.5499627e-12) triclinic box = (-3.7680824e-06 -3.7512415e-06 -3.7692113e-06) to (6.9144587 6.9144587 6.9144587) with tilt (2.558593e-13 8.6436848e-09 -1.5503519e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18119706 estimated absolute RMS force accuracy = 1.5759177e-05 estimated relative force accuracy = 1.0944143e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.093177892 -12.241136 536366.95 492701 537385.12 0.062988051 4323.1355 -0.04408508 -12.241136 536366.95 492701 537385.12 0.062988051 4323.1355 -0.04408508 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26816 ave 26816 max 26816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26816 Ave neighs/atom = 1340.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7690284e-06 -3.7512415e-06 -3.7692113e-06) to (6.9161947 6.9144587 6.9144587) with tilt (2.558593e-13 8.6436848e-09 -1.5503519e-12) triclinic box = (-3.7690284e-06 -3.7521833e-06 -3.7692113e-06) to (6.9161947 6.9161947 6.9144587) with tilt (2.558593e-13 8.6436848e-09 -1.5503519e-12) triclinic box = (-3.7690284e-06 -3.7521833e-06 -3.7701576e-06) to (6.9161947 6.9161947 6.9161947) with tilt (2.558593e-13 8.6436848e-09 -1.5503519e-12) triclinic box = (-3.7690284e-06 -3.7521833e-06 -3.7701576e-06) to (6.9161947 6.9161947 6.9161947) with tilt (2.5592354e-13 8.6436848e-09 -1.5503519e-12) triclinic box = (-3.7690284e-06 -3.7521833e-06 -3.7701576e-06) to (6.9161947 6.9161947 6.9161947) with tilt (2.5592354e-13 8.645855e-09 -1.5503519e-12) triclinic box = (-3.7690284e-06 -3.7521833e-06 -3.7701576e-06) to (6.9161947 6.9161947 6.9161947) with tilt (2.5592354e-13 8.645855e-09 -1.5507411e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18119446 estimated absolute RMS force accuracy = 1.5758198e-05 estimated relative force accuracy = 1.0943463e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.087593059 -12.24017 535158.94 491520.9 536174.22 0.038686896 4388.038 -0.057170021 -12.24017 535158.94 491520.9 536174.22 0.038686896 4388.038 -0.057170021 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26808 ave 26808 max 26808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26808 Ave neighs/atom = 1340.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7699745e-06 -3.7521833e-06 -3.7701576e-06) to (6.9179307 6.9161947 6.9161947) with tilt (2.5592354e-13 8.645855e-09 -1.5507411e-12) triclinic box = (-3.7699745e-06 -3.7531252e-06 -3.7701576e-06) to (6.9179307 6.9179307 6.9161947) with tilt (2.5592354e-13 8.645855e-09 -1.5507411e-12) triclinic box = (-3.7699745e-06 -3.7531252e-06 -3.7711039e-06) to (6.9179307 6.9179307 6.9179307) with tilt (2.5592354e-13 8.645855e-09 -1.5507411e-12) triclinic box = (-3.7699745e-06 -3.7531252e-06 -3.7711039e-06) to (6.9179307 6.9179307 6.9179307) with tilt (2.5598778e-13 8.645855e-09 -1.5507411e-12) triclinic box = (-3.7699745e-06 -3.7531252e-06 -3.7711039e-06) to (6.9179307 6.9179307 6.9179307) with tilt (2.5598778e-13 8.6480251e-09 -1.5507411e-12) triclinic box = (-3.7699745e-06 -3.7531252e-06 -3.7711039e-06) to (6.9179307 6.9179307 6.9179307) with tilt (2.5598778e-13 8.6480251e-09 -1.5511304e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18119186 estimated absolute RMS force accuracy = 1.5757219e-05 estimated relative force accuracy = 1.0942783e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.082028214 -12.239197 533953.82 490342.79 534966.69 0.044028513 4452.6506 -0.037103313 -12.239197 533953.82 490342.79 534966.69 0.044028513 4452.6506 -0.037103313 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26800 ave 26800 max 26800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26800 Ave neighs/atom = 1340 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7709205e-06 -3.7531252e-06 -3.7711039e-06) to (6.9196667 6.9179307 6.9179307) with tilt (2.5598778e-13 8.6480251e-09 -1.5511304e-12) triclinic box = (-3.7709205e-06 -3.754067e-06 -3.7711039e-06) to (6.9196667 6.9196667 6.9179307) with tilt (2.5598778e-13 8.6480251e-09 -1.5511304e-12) triclinic box = (-3.7709205e-06 -3.754067e-06 -3.7720502e-06) to (6.9196667 6.9196667 6.9196667) with tilt (2.5598778e-13 8.6480251e-09 -1.5511304e-12) triclinic box = (-3.7709205e-06 -3.754067e-06 -3.7720502e-06) to (6.9196667 6.9196667 6.9196667) with tilt (2.5605201e-13 8.6480251e-09 -1.5511304e-12) triclinic box = (-3.7709205e-06 -3.754067e-06 -3.7720502e-06) to (6.9196667 6.9196667 6.9196667) with tilt (2.5605201e-13 8.6501952e-09 -1.5511304e-12) triclinic box = (-3.7709205e-06 -3.754067e-06 -3.7720502e-06) to (6.9196667 6.9196667 6.9196667) with tilt (2.5605201e-13 8.6501952e-09 -1.5515196e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18118927 estimated absolute RMS force accuracy = 1.5756242e-05 estimated relative force accuracy = 1.0942104e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.07647759 -12.238227 532751.05 489167.44 533760.96 0.045011763 4517.0118 -0.047905763 -12.238227 532751.05 489167.44 533760.96 0.045011763 4517.0118 -0.047905763 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26792 ave 26792 max 26792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26792 Ave neighs/atom = 1339.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7718666e-06 -3.754067e-06 -3.7720502e-06) to (6.9214027 6.9196667 6.9196667) with tilt (2.5605201e-13 8.6501952e-09 -1.5515196e-12) triclinic box = (-3.7718666e-06 -3.7550088e-06 -3.7720502e-06) to (6.9214027 6.9214027 6.9196667) with tilt (2.5605201e-13 8.6501952e-09 -1.5515196e-12) triclinic box = (-3.7718666e-06 -3.7550088e-06 -3.7729966e-06) to (6.9214027 6.9214027 6.9214027) with tilt (2.5605201e-13 8.6501952e-09 -1.5515196e-12) triclinic box = (-3.7718666e-06 -3.7550088e-06 -3.7729966e-06) to (6.9214027 6.9214027 6.9214027) with tilt (2.5611625e-13 8.6501952e-09 -1.5515196e-12) triclinic box = (-3.7718666e-06 -3.7550088e-06 -3.7729966e-06) to (6.9214027 6.9214027 6.9214027) with tilt (2.5611625e-13 8.6523654e-09 -1.5515196e-12) triclinic box = (-3.7718666e-06 -3.7550088e-06 -3.7729966e-06) to (6.9214027 6.9214027 6.9214027) with tilt (2.5611625e-13 8.6523654e-09 -1.5519089e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18118667 estimated absolute RMS force accuracy = 1.5755265e-05 estimated relative force accuracy = 1.0941426e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.070936559 -12.237255 531551.09 487994.96 532558.36 0.062177985 4581.3875 -0.078852341 -12.237255 531551.09 487994.96 532558.36 0.062177985 4581.3875 -0.078852341 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26752 ave 26752 max 26752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26752 Ave neighs/atom = 1337.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7728126e-06 -3.7550088e-06 -3.7729966e-06) to (6.9231387 6.9214027 6.9214027) with tilt (2.5611625e-13 8.6523654e-09 -1.5519089e-12) triclinic box = (-3.7728126e-06 -3.7559506e-06 -3.7729966e-06) to (6.9231387 6.9231386 6.9214027) with tilt (2.5611625e-13 8.6523654e-09 -1.5519089e-12) triclinic box = (-3.7728126e-06 -3.7559506e-06 -3.7739429e-06) to (6.9231387 6.9231386 6.9231387) with tilt (2.5611625e-13 8.6523654e-09 -1.5519089e-12) triclinic box = (-3.7728126e-06 -3.7559506e-06 -3.7739429e-06) to (6.9231387 6.9231386 6.9231387) with tilt (2.5618049e-13 8.6523654e-09 -1.5519089e-12) triclinic box = (-3.7728126e-06 -3.7559506e-06 -3.7739429e-06) to (6.9231387 6.9231386 6.9231387) with tilt (2.5618049e-13 8.6545355e-09 -1.5519089e-12) triclinic box = (-3.7728126e-06 -3.7559506e-06 -3.7739429e-06) to (6.9231387 6.9231386 6.9231387) with tilt (2.5618049e-13 8.6545355e-09 -1.5522981e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18118408 estimated absolute RMS force accuracy = 1.575429e-05 estimated relative force accuracy = 1.0940749e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.065417567 -12.236277 530353.7 486824.64 531358.06 0.031950037 4645.3485 -0.052492313 -12.236277 530353.7 486824.64 531358.06 0.031950037 4645.3485 -0.052492313 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26728 ave 26728 max 26728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26728 Ave neighs/atom = 1336.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7737586e-06 -3.7559506e-06 -3.7739429e-06) to (6.9248747 6.9231386 6.9231387) with tilt (2.5618049e-13 8.6545355e-09 -1.5522981e-12) triclinic box = (-3.7737586e-06 -3.7568924e-06 -3.7739429e-06) to (6.9248747 6.9248746 6.9231387) with tilt (2.5618049e-13 8.6545355e-09 -1.5522981e-12) triclinic box = (-3.7737586e-06 -3.7568924e-06 -3.7748892e-06) to (6.9248747 6.9248746 6.9248747) with tilt (2.5618049e-13 8.6545355e-09 -1.5522981e-12) triclinic box = (-3.7737586e-06 -3.7568924e-06 -3.7748892e-06) to (6.9248747 6.9248746 6.9248747) with tilt (2.5624473e-13 8.6545355e-09 -1.5522981e-12) triclinic box = (-3.7737586e-06 -3.7568924e-06 -3.7748892e-06) to (6.9248747 6.9248746 6.9248747) with tilt (2.5624473e-13 8.6567057e-09 -1.5522981e-12) triclinic box = (-3.7737586e-06 -3.7568924e-06 -3.7748892e-06) to (6.9248747 6.9248746 6.9248747) with tilt (2.5624473e-13 8.6567057e-09 -1.5526874e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18118148 estimated absolute RMS force accuracy = 1.5753315e-05 estimated relative force accuracy = 1.0940072e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.059909285 -12.235297 529158.89 485657.28 530160.25 0.053576117 4709.0842 -0.068920957 -12.235297 529158.89 485657.28 530160.25 0.053576117 4709.0842 -0.068920957 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26728 ave 26728 max 26728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26728 Ave neighs/atom = 1336.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7747047e-06 -3.7568924e-06 -3.7748892e-06) to (6.9266106 6.9248746 6.9248747) with tilt (2.5624473e-13 8.6567057e-09 -1.5526874e-12) triclinic box = (-3.7747047e-06 -3.7578342e-06 -3.7748892e-06) to (6.9266106 6.9266106 6.9248747) with tilt (2.5624473e-13 8.6567057e-09 -1.5526874e-12) triclinic box = (-3.7747047e-06 -3.7578342e-06 -3.7758355e-06) to (6.9266106 6.9266106 6.9266107) with tilt (2.5624473e-13 8.6567057e-09 -1.5526874e-12) triclinic box = (-3.7747047e-06 -3.7578342e-06 -3.7758355e-06) to (6.9266106 6.9266106 6.9266107) with tilt (2.5630896e-13 8.6567057e-09 -1.5526874e-12) triclinic box = (-3.7747047e-06 -3.7578342e-06 -3.7758355e-06) to (6.9266106 6.9266106 6.9266107) with tilt (2.5630896e-13 8.6588758e-09 -1.5526874e-12) triclinic box = (-3.7747047e-06 -3.7578342e-06 -3.7758355e-06) to (6.9266106 6.9266106 6.9266107) with tilt (2.5630896e-13 8.6588758e-09 -1.5530766e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18117889 estimated absolute RMS force accuracy = 1.5752341e-05 estimated relative force accuracy = 1.0939395e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.054412529 -12.234319 527966.64 484492.54 528965.24 0.050783047 4772.7662 -0.053779837 -12.234319 527966.64 484492.54 528965.24 0.050783047 4772.7662 -0.053779837 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26712 ave 26712 max 26712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26712 Ave neighs/atom = 1335.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7756507e-06 -3.7578342e-06 -3.7758355e-06) to (6.9283466 6.9266106 6.9266107) with tilt (2.5630896e-13 8.6588758e-09 -1.5530766e-12) triclinic box = (-3.7756507e-06 -3.758776e-06 -3.7758355e-06) to (6.9283466 6.9283466 6.9266107) with tilt (2.5630896e-13 8.6588758e-09 -1.5530766e-12) triclinic box = (-3.7756507e-06 -3.758776e-06 -3.7767819e-06) to (6.9283466 6.9283466 6.9283466) with tilt (2.5630896e-13 8.6588758e-09 -1.5530766e-12) triclinic box = (-3.7756507e-06 -3.758776e-06 -3.7767819e-06) to (6.9283466 6.9283466 6.9283466) with tilt (2.563732e-13 8.6588758e-09 -1.5530766e-12) triclinic box = (-3.7756507e-06 -3.758776e-06 -3.7767819e-06) to (6.9283466 6.9283466 6.9283466) with tilt (2.563732e-13 8.661046e-09 -1.5530766e-12) triclinic box = (-3.7756507e-06 -3.758776e-06 -3.7767819e-06) to (6.9283466 6.9283466 6.9283466) with tilt (2.563732e-13 8.661046e-09 -1.5534658e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18117629 estimated absolute RMS force accuracy = 1.5751368e-05 estimated relative force accuracy = 1.093872e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.0489358 -12.233343 526776.18 483329.51 527772.37 0.032850368 4835.9035 -0.042868689 -12.233343 526776.18 483329.51 527772.37 0.032850368 4835.9035 -0.042868689 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26688 ave 26688 max 26688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26688 Ave neighs/atom = 1334.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7765968e-06 -3.758776e-06 -3.7767819e-06) to (6.9300826 6.9283466 6.9283466) with tilt (2.563732e-13 8.661046e-09 -1.5534658e-12) triclinic box = (-3.7765968e-06 -3.7597178e-06 -3.7767819e-06) to (6.9300826 6.9300826 6.9283466) with tilt (2.563732e-13 8.661046e-09 -1.5534658e-12) triclinic box = (-3.7765968e-06 -3.7597178e-06 -3.7777282e-06) to (6.9300826 6.9300826 6.9300826) with tilt (2.563732e-13 8.661046e-09 -1.5534658e-12) triclinic box = (-3.7765968e-06 -3.7597178e-06 -3.7777282e-06) to (6.9300826 6.9300826 6.9300826) with tilt (2.5643744e-13 8.661046e-09 -1.5534658e-12) triclinic box = (-3.7765968e-06 -3.7597178e-06 -3.7777282e-06) to (6.9300826 6.9300826 6.9300826) with tilt (2.5643744e-13 8.6632161e-09 -1.5534658e-12) triclinic box = (-3.7765968e-06 -3.7597178e-06 -3.7777282e-06) to (6.9300826 6.9300826 6.9300826) with tilt (2.5643744e-13 8.6632161e-09 -1.5538551e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1811737 estimated absolute RMS force accuracy = 1.5750396e-05 estimated relative force accuracy = 1.0938045e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.043471149 -12.232348 525590.96 482170.36 526583.4 0.049529344 4899.6442 -0.04833235 -12.232348 525590.96 482170.36 526583.4 0.049529344 4899.6442 -0.04833235 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26632 ave 26632 max 26632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26632 Ave neighs/atom = 1331.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7775428e-06 -3.7597178e-06 -3.7777282e-06) to (6.9318186 6.9300826 6.9300826) with tilt (2.5643744e-13 8.6632161e-09 -1.5538551e-12) triclinic box = (-3.7775428e-06 -3.7606597e-06 -3.7777282e-06) to (6.9318186 6.9318186 6.9300826) with tilt (2.5643744e-13 8.6632161e-09 -1.5538551e-12) triclinic box = (-3.7775428e-06 -3.7606597e-06 -3.7786745e-06) to (6.9318186 6.9318186 6.9318186) with tilt (2.5643744e-13 8.6632161e-09 -1.5538551e-12) triclinic box = (-3.7775428e-06 -3.7606597e-06 -3.7786745e-06) to (6.9318186 6.9318186 6.9318186) with tilt (2.5650168e-13 8.6632161e-09 -1.5538551e-12) triclinic box = (-3.7775428e-06 -3.7606597e-06 -3.7786745e-06) to (6.9318186 6.9318186 6.9318186) with tilt (2.5650168e-13 8.6653862e-09 -1.5538551e-12) triclinic box = (-3.7775428e-06 -3.7606597e-06 -3.7786745e-06) to (6.9318186 6.9318186 6.9318186) with tilt (2.5650168e-13 8.6653862e-09 -1.5542443e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18117111 estimated absolute RMS force accuracy = 1.5749425e-05 estimated relative force accuracy = 1.093737e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.038017335 -12.231363 524405.55 481014.51 525395.71 0.049609612 4962.5276 -0.075445533 -12.231363 524405.55 481014.51 525395.71 0.049609612 4962.5276 -0.075445533 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26584 ave 26584 max 26584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26584 Ave neighs/atom = 1329.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7784888e-06 -3.7606597e-06 -3.7786745e-06) to (6.9335546 6.9318186 6.9318186) with tilt (2.5650168e-13 8.6653862e-09 -1.5542443e-12) triclinic box = (-3.7784888e-06 -3.7616015e-06 -3.7786745e-06) to (6.9335546 6.9335546 6.9318186) with tilt (2.5650168e-13 8.6653862e-09 -1.5542443e-12) triclinic box = (-3.7784888e-06 -3.7616015e-06 -3.7796208e-06) to (6.9335546 6.9335546 6.9335546) with tilt (2.5650168e-13 8.6653862e-09 -1.5542443e-12) triclinic box = (-3.7784888e-06 -3.7616015e-06 -3.7796208e-06) to (6.9335546 6.9335546 6.9335546) with tilt (2.5656592e-13 8.6653862e-09 -1.5542443e-12) triclinic box = (-3.7784888e-06 -3.7616015e-06 -3.7796208e-06) to (6.9335546 6.9335546 6.9335546) with tilt (2.5656592e-13 8.6675564e-09 -1.5542443e-12) triclinic box = (-3.7784888e-06 -3.7616015e-06 -3.7796208e-06) to (6.9335546 6.9335546 6.9335546) with tilt (2.5656592e-13 8.6675564e-09 -1.5546336e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18116852 estimated absolute RMS force accuracy = 1.5748455e-05 estimated relative force accuracy = 1.0936697e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.032584183 -12.230369 523224.04 479859.78 524211.38 0.060342262 5025.2333 -0.043007232 -12.230369 523224.04 479859.78 524211.38 0.060342262 5025.2333 -0.043007232 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26548 ave 26548 max 26548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26548 Ave neighs/atom = 1327.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7794349e-06 -3.7616015e-06 -3.7796208e-06) to (6.9352906 6.9335546 6.9335546) with tilt (2.5656592e-13 8.6675564e-09 -1.5546336e-12) triclinic box = (-3.7794349e-06 -3.7625433e-06 -3.7796208e-06) to (6.9352906 6.9352906 6.9335546) with tilt (2.5656592e-13 8.6675564e-09 -1.5546336e-12) triclinic box = (-3.7794349e-06 -3.7625433e-06 -3.7805672e-06) to (6.9352906 6.9352906 6.9352906) with tilt (2.5656592e-13 8.6675564e-09 -1.5546336e-12) triclinic box = (-3.7794349e-06 -3.7625433e-06 -3.7805672e-06) to (6.9352906 6.9352906 6.9352906) with tilt (2.5663015e-13 8.6675564e-09 -1.5546336e-12) triclinic box = (-3.7794349e-06 -3.7625433e-06 -3.7805672e-06) to (6.9352906 6.9352906 6.9352906) with tilt (2.5663015e-13 8.6697265e-09 -1.5546336e-12) triclinic box = (-3.7794349e-06 -3.7625433e-06 -3.7805672e-06) to (6.9352906 6.9352906 6.9352906) with tilt (2.5663015e-13 8.6697265e-09 -1.5550228e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18116593 estimated absolute RMS force accuracy = 1.5747485e-05 estimated relative force accuracy = 1.0936023e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.027165312 -12.229378 522044.59 478707.54 523029.05 0.037946286 5087.937 -0.036644131 -12.229378 522044.59 478707.54 523029.05 0.037946286 5087.937 -0.036644131 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26540 ave 26540 max 26540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26540 Ave neighs/atom = 1327 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7803809e-06 -3.7625433e-06 -3.7805672e-06) to (6.9370266 6.9352906 6.9352906) with tilt (2.5663015e-13 8.6697265e-09 -1.5550228e-12) triclinic box = (-3.7803809e-06 -3.7634851e-06 -3.7805672e-06) to (6.9370266 6.9370266 6.9352906) with tilt (2.5663015e-13 8.6697265e-09 -1.5550228e-12) triclinic box = (-3.7803809e-06 -3.7634851e-06 -3.7815135e-06) to (6.9370266 6.9370266 6.9370266) with tilt (2.5663015e-13 8.6697265e-09 -1.5550228e-12) triclinic box = (-3.7803809e-06 -3.7634851e-06 -3.7815135e-06) to (6.9370266 6.9370266 6.9370266) with tilt (2.5669439e-13 8.6697265e-09 -1.5550228e-12) triclinic box = (-3.7803809e-06 -3.7634851e-06 -3.7815135e-06) to (6.9370266 6.9370266 6.9370266) with tilt (2.5669439e-13 8.6718967e-09 -1.5550228e-12) triclinic box = (-3.7803809e-06 -3.7634851e-06 -3.7815135e-06) to (6.9370266 6.9370266 6.9370266) with tilt (2.5669439e-13 8.6718967e-09 -1.555412e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18116334 estimated absolute RMS force accuracy = 1.5746517e-05 estimated relative force accuracy = 1.0935351e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.021753577 -12.228391 520867.03 477557.54 521849.17 0.051531177 5150.2716 -0.077542768 -12.228391 520867.03 477557.54 521849.17 0.051531177 5150.2716 -0.077542768 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26532 ave 26532 max 26532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26532 Ave neighs/atom = 1326.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.781327e-06 -3.7634851e-06 -3.7815135e-06) to (6.9387626 6.9370266 6.9370266) with tilt (2.5669439e-13 8.6718967e-09 -1.555412e-12) triclinic box = (-3.781327e-06 -3.7644269e-06 -3.7815135e-06) to (6.9387626 6.9387626 6.9370266) with tilt (2.5669439e-13 8.6718967e-09 -1.555412e-12) triclinic box = (-3.781327e-06 -3.7644269e-06 -3.7824598e-06) to (6.9387626 6.9387626 6.9387626) with tilt (2.5669439e-13 8.6718967e-09 -1.555412e-12) triclinic box = (-3.781327e-06 -3.7644269e-06 -3.7824598e-06) to (6.9387626 6.9387626 6.9387626) with tilt (2.5675863e-13 8.6718967e-09 -1.555412e-12) triclinic box = (-3.781327e-06 -3.7644269e-06 -3.7824598e-06) to (6.9387626 6.9387626 6.9387626) with tilt (2.5675863e-13 8.6740668e-09 -1.555412e-12) triclinic box = (-3.781327e-06 -3.7644269e-06 -3.7824598e-06) to (6.9387626 6.9387626 6.9387626) with tilt (2.5675863e-13 8.6740668e-09 -1.5558013e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18116075 estimated absolute RMS force accuracy = 1.574555e-05 estimated relative force accuracy = 1.0934679e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.01636278 -12.227384 519693.08 476411.6 520672.33 0.064867372 5212.2411 -0.073475725 -12.227384 519693.08 476411.6 520672.33 0.064867372 5212.2411 -0.073475725 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26508 ave 26508 max 26508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26508 Ave neighs/atom = 1325.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.782273e-06 -3.7644269e-06 -3.7824598e-06) to (6.9404986 6.9387626 6.9387626) with tilt (2.5675863e-13 8.6740668e-09 -1.5558013e-12) triclinic box = (-3.782273e-06 -3.7653687e-06 -3.7824598e-06) to (6.9404986 6.9404986 6.9387626) with tilt (2.5675863e-13 8.6740668e-09 -1.5558013e-12) triclinic box = (-3.782273e-06 -3.7653687e-06 -3.7834061e-06) to (6.9404986 6.9404986 6.9404986) with tilt (2.5675863e-13 8.6740668e-09 -1.5558013e-12) triclinic box = (-3.782273e-06 -3.7653687e-06 -3.7834061e-06) to (6.9404986 6.9404986 6.9404986) with tilt (2.5682287e-13 8.6740668e-09 -1.5558013e-12) triclinic box = (-3.782273e-06 -3.7653687e-06 -3.7834061e-06) to (6.9404986 6.9404986 6.9404986) with tilt (2.5682287e-13 8.676237e-09 -1.5558013e-12) triclinic box = (-3.782273e-06 -3.7653687e-06 -3.7834061e-06) to (6.9404986 6.9404986 6.9404986) with tilt (2.5682287e-13 8.676237e-09 -1.5561905e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115816 estimated absolute RMS force accuracy = 1.5744583e-05 estimated relative force accuracy = 1.0934008e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.010988084 -12.226385 518521.33 475267.31 519497.43 0.060463976 5274.2704 -0.050941329 -12.226385 518521.33 475267.31 519497.43 0.060463976 5274.2704 -0.050941329 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26484 ave 26484 max 26484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26484 Ave neighs/atom = 1324.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7832191e-06 -3.7653687e-06 -3.7834061e-06) to (6.9422346 6.9404986 6.9404986) with tilt (2.5682287e-13 8.676237e-09 -1.5561905e-12) triclinic box = (-3.7832191e-06 -3.7663105e-06 -3.7834061e-06) to (6.9422346 6.9422346 6.9404986) with tilt (2.5682287e-13 8.676237e-09 -1.5561905e-12) triclinic box = (-3.7832191e-06 -3.7663105e-06 -3.7843525e-06) to (6.9422346 6.9422346 6.9422346) with tilt (2.5682287e-13 8.676237e-09 -1.5561905e-12) triclinic box = (-3.7832191e-06 -3.7663105e-06 -3.7843525e-06) to (6.9422346 6.9422346 6.9422346) with tilt (2.5688711e-13 8.676237e-09 -1.5561905e-12) triclinic box = (-3.7832191e-06 -3.7663105e-06 -3.7843525e-06) to (6.9422346 6.9422346 6.9422346) with tilt (2.5688711e-13 8.6784071e-09 -1.5561905e-12) triclinic box = (-3.7832191e-06 -3.7663105e-06 -3.7843525e-06) to (6.9422346 6.9422346 6.9422346) with tilt (2.5688711e-13 8.6784071e-09 -1.5565798e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115557 estimated absolute RMS force accuracy = 1.5743617e-05 estimated relative force accuracy = 1.0933337e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.0056184654 -12.225392 517352.11 474125.29 518325.87 0.026582026 5335.8806 -0.042631699 -12.225392 517352.11 474125.29 518325.87 0.026582026 5335.8806 -0.042631699 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26472 ave 26472 max 26472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26472 Ave neighs/atom = 1323.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7841651e-06 -3.7663105e-06 -3.7843525e-06) to (6.9439706 6.9422346 6.9422346) with tilt (2.5688711e-13 8.6784071e-09 -1.5565798e-12) triclinic box = (-3.7841651e-06 -3.7672523e-06 -3.7843525e-06) to (6.9439706 6.9439706 6.9422346) with tilt (2.5688711e-13 8.6784071e-09 -1.5565798e-12) triclinic box = (-3.7841651e-06 -3.7672523e-06 -3.7852988e-06) to (6.9439706 6.9439706 6.9439706) with tilt (2.5688711e-13 8.6784071e-09 -1.5565798e-12) triclinic box = (-3.7841651e-06 -3.7672523e-06 -3.7852988e-06) to (6.9439706 6.9439706 6.9439706) with tilt (2.5695134e-13 8.6784071e-09 -1.5565798e-12) triclinic box = (-3.7841651e-06 -3.7672523e-06 -3.7852988e-06) to (6.9439706 6.9439706 6.9439706) with tilt (2.5695134e-13 8.6805773e-09 -1.5565798e-12) triclinic box = (-3.7841651e-06 -3.7672523e-06 -3.7852988e-06) to (6.9439706 6.9439706 6.9439706) with tilt (2.5695134e-13 8.6805773e-09 -1.556969e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115298 estimated absolute RMS force accuracy = 1.5742653e-05 estimated relative force accuracy = 1.0932667e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.0032948268 -12.22438 516185.58 472986.56 517156.39 0.042529069 5396.904 -0.062234136 -12.22438 516185.58 472986.56 517156.39 0.042529069 5396.904 -0.062234136 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26452 ave 26452 max 26452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26452 Ave neighs/atom = 1322.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7851111e-06 -3.7672523e-06 -3.7852988e-06) to (6.9457066 6.9439706 6.9439706) with tilt (2.5695134e-13 8.6805773e-09 -1.556969e-12) triclinic box = (-3.7851111e-06 -3.7681942e-06 -3.7852988e-06) to (6.9457066 6.9457066 6.9439706) with tilt (2.5695134e-13 8.6805773e-09 -1.556969e-12) triclinic box = (-3.7851111e-06 -3.7681942e-06 -3.7862451e-06) to (6.9457066 6.9457066 6.9457066) with tilt (2.5695134e-13 8.6805773e-09 -1.556969e-12) triclinic box = (-3.7851111e-06 -3.7681942e-06 -3.7862451e-06) to (6.9457066 6.9457066 6.9457066) with tilt (2.5701558e-13 8.6805773e-09 -1.556969e-12) triclinic box = (-3.7851111e-06 -3.7681942e-06 -3.7862451e-06) to (6.9457066 6.9457066 6.9457066) with tilt (2.5701558e-13 8.6827474e-09 -1.556969e-12) triclinic box = (-3.7851111e-06 -3.7681942e-06 -3.7862451e-06) to (6.9457066 6.9457066 6.9457066) with tilt (2.5701558e-13 8.6827474e-09 -1.5573583e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115039 estimated absolute RMS force accuracy = 1.5741689e-05 estimated relative force accuracy = 1.0931998e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.0066785374 -12.223371 515020.93 471850.33 515988.88 0.066968685 5458.4011 -0.067364539 -12.223371 515020.93 471850.33 515988.88 0.066968685 5458.4011 -0.067364539 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26424 ave 26424 max 26424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26424 Ave neighs/atom = 1321.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7860572e-06 -3.7681942e-06 -3.7862451e-06) to (6.9474426 6.9457066 6.9457066) with tilt (2.5701558e-13 8.6827474e-09 -1.5573583e-12) triclinic box = (-3.7860572e-06 -3.769136e-06 -3.7862451e-06) to (6.9474426 6.9474425 6.9457066) with tilt (2.5701558e-13 8.6827474e-09 -1.5573583e-12) triclinic box = (-3.7860572e-06 -3.769136e-06 -3.7871914e-06) to (6.9474426 6.9474425 6.9474426) with tilt (2.5701558e-13 8.6827474e-09 -1.5573583e-12) triclinic box = (-3.7860572e-06 -3.769136e-06 -3.7871914e-06) to (6.9474426 6.9474425 6.9474426) with tilt (2.5707982e-13 8.6827474e-09 -1.5573583e-12) triclinic box = (-3.7860572e-06 -3.769136e-06 -3.7871914e-06) to (6.9474426 6.9474425 6.9474426) with tilt (2.5707982e-13 8.6849175e-09 -1.5573583e-12) triclinic box = (-3.7860572e-06 -3.769136e-06 -3.7871914e-06) to (6.9474426 6.9474425 6.9474426) with tilt (2.5707982e-13 8.6849175e-09 -1.5577475e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18114781 estimated absolute RMS force accuracy = 1.5740726e-05 estimated relative force accuracy = 1.0931329e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.012070909 -12.222363 513859.43 470716.03 514825.41 0.021015225 5519.8387 -0.069982667 -12.222363 513859.43 470716.03 514825.41 0.021015225 5519.8387 -0.069982667 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26424 ave 26424 max 26424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26424 Ave neighs/atom = 1321.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7870032e-06 -3.769136e-06 -3.7871914e-06) to (6.9491786 6.9474425 6.9474426) with tilt (2.5707982e-13 8.6849175e-09 -1.5577475e-12) triclinic box = (-3.7870032e-06 -3.7700778e-06 -3.7871914e-06) to (6.9491786 6.9491785 6.9474426) with tilt (2.5707982e-13 8.6849175e-09 -1.5577475e-12) triclinic box = (-3.7870032e-06 -3.7700778e-06 -3.7881378e-06) to (6.9491786 6.9491785 6.9491786) with tilt (2.5707982e-13 8.6849175e-09 -1.5577475e-12) triclinic box = (-3.7870032e-06 -3.7700778e-06 -3.7881378e-06) to (6.9491786 6.9491785 6.9491786) with tilt (2.5714406e-13 8.6849175e-09 -1.5577475e-12) triclinic box = (-3.7870032e-06 -3.7700778e-06 -3.7881378e-06) to (6.9491786 6.9491785 6.9491786) with tilt (2.5714406e-13 8.6870877e-09 -1.5577475e-12) triclinic box = (-3.7870032e-06 -3.7700778e-06 -3.7881378e-06) to (6.9491786 6.9491785 6.9491786) with tilt (2.5714406e-13 8.6870877e-09 -1.5581367e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18114522 estimated absolute RMS force accuracy = 1.5739764e-05 estimated relative force accuracy = 1.0930661e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.017454973 -12.221357 512700.61 469584.64 513663.9 0.025231661 5581.4288 -0.049817478 -12.221357 512700.61 469584.64 513663.9 0.025231661 5581.4288 -0.049817478 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26384 ave 26384 max 26384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26384 Ave neighs/atom = 1319.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7879493e-06 -3.7700778e-06 -3.7881378e-06) to (6.9509145 6.9491785 6.9491786) with tilt (2.5714406e-13 8.6870877e-09 -1.5581367e-12) triclinic box = (-3.7879493e-06 -3.7710196e-06 -3.7881378e-06) to (6.9509145 6.9509145 6.9491786) with tilt (2.5714406e-13 8.6870877e-09 -1.5581367e-12) triclinic box = (-3.7879493e-06 -3.7710196e-06 -3.7890841e-06) to (6.9509145 6.9509145 6.9509145) with tilt (2.5714406e-13 8.6870877e-09 -1.5581367e-12) triclinic box = (-3.7879493e-06 -3.7710196e-06 -3.7890841e-06) to (6.9509145 6.9509145 6.9509145) with tilt (2.5720829e-13 8.6870877e-09 -1.5581367e-12) triclinic box = (-3.7879493e-06 -3.7710196e-06 -3.7890841e-06) to (6.9509145 6.9509145 6.9509145) with tilt (2.5720829e-13 8.6892578e-09 -1.5581367e-12) triclinic box = (-3.7879493e-06 -3.7710196e-06 -3.7890841e-06) to (6.9509145 6.9509145 6.9509145) with tilt (2.5720829e-13 8.6892578e-09 -1.558526e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18114263 estimated absolute RMS force accuracy = 1.5738803e-05 estimated relative force accuracy = 1.0929994e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.022820501 -12.220341 511543.7 468455.83 512503.88 0.050037326 5641.9782 -0.05997015 -12.220341 511543.7 468455.83 512503.88 0.050037326 5641.9782 -0.05997015 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26368 ave 26368 max 26368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26368 Ave neighs/atom = 1318.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7888953e-06 -3.7710196e-06 -3.7890841e-06) to (6.9526505 6.9509145 6.9509145) with tilt (2.5720829e-13 8.6892578e-09 -1.558526e-12) triclinic box = (-3.7888953e-06 -3.7719614e-06 -3.7890841e-06) to (6.9526505 6.9526505 6.9509145) with tilt (2.5720829e-13 8.6892578e-09 -1.558526e-12) triclinic box = (-3.7888953e-06 -3.7719614e-06 -3.7900304e-06) to (6.9526505 6.9526505 6.9526505) with tilt (2.5720829e-13 8.6892578e-09 -1.558526e-12) triclinic box = (-3.7888953e-06 -3.7719614e-06 -3.7900304e-06) to (6.9526505 6.9526505 6.9526505) with tilt (2.5727253e-13 8.6892578e-09 -1.558526e-12) triclinic box = (-3.7888953e-06 -3.7719614e-06 -3.7900304e-06) to (6.9526505 6.9526505 6.9526505) with tilt (2.5727253e-13 8.691428e-09 -1.558526e-12) triclinic box = (-3.7888953e-06 -3.7719614e-06 -3.7900304e-06) to (6.9526505 6.9526505 6.9526505) with tilt (2.5727253e-13 8.691428e-09 -1.5589152e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18114005 estimated absolute RMS force accuracy = 1.5737842e-05 estimated relative force accuracy = 1.0929327e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.028171589 -12.219321 510389.84 467329.2 511346.88 0.053472896 5702.7627 -0.055531513 -12.219321 510389.84 467329.2 511346.88 0.053472896 5702.7627 -0.055531513 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26344 ave 26344 max 26344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26344 Ave neighs/atom = 1317.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7898413e-06 -3.7719614e-06 -3.7900304e-06) to (6.9543865 6.9526505 6.9526505) with tilt (2.5727253e-13 8.691428e-09 -1.5589152e-12) triclinic box = (-3.7898413e-06 -3.7729032e-06 -3.7900304e-06) to (6.9543865 6.9543865 6.9526505) with tilt (2.5727253e-13 8.691428e-09 -1.5589152e-12) triclinic box = (-3.7898413e-06 -3.7729032e-06 -3.7909767e-06) to (6.9543865 6.9543865 6.9543865) with tilt (2.5727253e-13 8.691428e-09 -1.5589152e-12) triclinic box = (-3.7898413e-06 -3.7729032e-06 -3.7909767e-06) to (6.9543865 6.9543865 6.9543865) with tilt (2.5733677e-13 8.691428e-09 -1.5589152e-12) triclinic box = (-3.7898413e-06 -3.7729032e-06 -3.7909767e-06) to (6.9543865 6.9543865 6.9543865) with tilt (2.5733677e-13 8.6935981e-09 -1.5589152e-12) triclinic box = (-3.7898413e-06 -3.7729032e-06 -3.7909767e-06) to (6.9543865 6.9543865 6.9543865) with tilt (2.5733677e-13 8.6935981e-09 -1.5593045e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18113747 estimated absolute RMS force accuracy = 1.5736883e-05 estimated relative force accuracy = 1.092866e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.033502457 -12.218306 509237.93 466205.45 510192.92 0.056051937 5762.7034 -0.06227711 -12.218306 509237.93 466205.45 510192.92 0.056051937 5762.7034 -0.06227711 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26316 ave 26316 max 26316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26316 Ave neighs/atom = 1315.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7907874e-06 -3.7729032e-06 -3.7909767e-06) to (6.9561225 6.9543865 6.9543865) with tilt (2.5733677e-13 8.6935981e-09 -1.5593045e-12) triclinic box = (-3.7907874e-06 -3.773845e-06 -3.7909767e-06) to (6.9561225 6.9561225 6.9543865) with tilt (2.5733677e-13 8.6935981e-09 -1.5593045e-12) triclinic box = (-3.7907874e-06 -3.773845e-06 -3.7919231e-06) to (6.9561225 6.9561225 6.9561225) with tilt (2.5733677e-13 8.6935981e-09 -1.5593045e-12) triclinic box = (-3.7907874e-06 -3.773845e-06 -3.7919231e-06) to (6.9561225 6.9561225 6.9561225) with tilt (2.5740101e-13 8.6935981e-09 -1.5593045e-12) triclinic box = (-3.7907874e-06 -3.773845e-06 -3.7919231e-06) to (6.9561225 6.9561225 6.9561225) with tilt (2.5740101e-13 8.6957683e-09 -1.5593045e-12) triclinic box = (-3.7907874e-06 -3.773845e-06 -3.7919231e-06) to (6.9561225 6.9561225 6.9561225) with tilt (2.5740101e-13 8.6957683e-09 -1.5596937e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18113488 estimated absolute RMS force accuracy = 1.5735925e-05 estimated relative force accuracy = 1.0927995e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.038829657 -12.217291 508088.47 465083.59 509040.86 0.053161559 5822.7442 -0.05819563 -12.217291 508088.47 465083.59 509040.86 0.053161559 5822.7442 -0.05819563 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26292 ave 26292 max 26292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26292 Ave neighs/atom = 1314.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7917334e-06 -3.773845e-06 -3.7919231e-06) to (6.9578585 6.9561225 6.9561225) with tilt (2.5740101e-13 8.6957683e-09 -1.5596937e-12) triclinic box = (-3.7917334e-06 -3.7747869e-06 -3.7919231e-06) to (6.9578585 6.9578585 6.9561225) with tilt (2.5740101e-13 8.6957683e-09 -1.5596937e-12) triclinic box = (-3.7917334e-06 -3.7747869e-06 -3.7928694e-06) to (6.9578585 6.9578585 6.9578585) with tilt (2.5740101e-13 8.6957683e-09 -1.5596937e-12) triclinic box = (-3.7917334e-06 -3.7747869e-06 -3.7928694e-06) to (6.9578585 6.9578585 6.9578585) with tilt (2.5746525e-13 8.6957683e-09 -1.5596937e-12) triclinic box = (-3.7917334e-06 -3.7747869e-06 -3.7928694e-06) to (6.9578585 6.9578585 6.9578585) with tilt (2.5746525e-13 8.6979384e-09 -1.5596937e-12) triclinic box = (-3.7917334e-06 -3.7747869e-06 -3.7928694e-06) to (6.9578585 6.9578585 6.9578585) with tilt (2.5746525e-13 8.6979384e-09 -1.560083e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1811323 estimated absolute RMS force accuracy = 1.5734967e-05 estimated relative force accuracy = 1.092733e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.044135698 -12.216261 506942.1 463965.17 507891.34 0.054659101 5882.8914 -0.072842197 -12.216261 506942.1 463965.17 507891.34 0.054659101 5882.8914 -0.072842197 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26052 ave 26052 max 26052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26052 Ave neighs/atom = 1302.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7926795e-06 -3.7747869e-06 -3.7928694e-06) to (6.9595945 6.9578585 6.9578585) with tilt (2.5746525e-13 8.6979384e-09 -1.560083e-12) triclinic box = (-3.7926795e-06 -3.7757287e-06 -3.7928694e-06) to (6.9595945 6.9595945 6.9578585) with tilt (2.5746525e-13 8.6979384e-09 -1.560083e-12) triclinic box = (-3.7926795e-06 -3.7757287e-06 -3.7938157e-06) to (6.9595945 6.9595945 6.9595945) with tilt (2.5746525e-13 8.6979384e-09 -1.560083e-12) triclinic box = (-3.7926795e-06 -3.7757287e-06 -3.7938157e-06) to (6.9595945 6.9595945 6.9595945) with tilt (2.5752948e-13 8.6979384e-09 -1.560083e-12) triclinic box = (-3.7926795e-06 -3.7757287e-06 -3.7938157e-06) to (6.9595945 6.9595945 6.9595945) with tilt (2.5752948e-13 8.7001086e-09 -1.560083e-12) triclinic box = (-3.7926795e-06 -3.7757287e-06 -3.7938157e-06) to (6.9595945 6.9595945 6.9595945) with tilt (2.5752948e-13 8.7001086e-09 -1.5604722e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18112972 estimated absolute RMS force accuracy = 1.5734011e-05 estimated relative force accuracy = 1.0926666e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.049433062 -12.21524 505797.01 462848.73 506743.91 0.031476923 5942.2229 -0.055946375 -12.21524 505797.01 462848.73 506743.91 0.031476923 5942.2229 -0.055946375 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26036 ave 26036 max 26036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26036 Ave neighs/atom = 1301.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7936255e-06 -3.7757287e-06 -3.7938157e-06) to (6.9613305 6.9595945 6.9595945) with tilt (2.5752948e-13 8.7001086e-09 -1.5604722e-12) triclinic box = (-3.7936255e-06 -3.7766705e-06 -3.7938157e-06) to (6.9613305 6.9613305 6.9595945) with tilt (2.5752948e-13 8.7001086e-09 -1.5604722e-12) triclinic box = (-3.7936255e-06 -3.7766705e-06 -3.794762e-06) to (6.9613305 6.9613305 6.9613305) with tilt (2.5752948e-13 8.7001086e-09 -1.5604722e-12) triclinic box = (-3.7936255e-06 -3.7766705e-06 -3.794762e-06) to (6.9613305 6.9613305 6.9613305) with tilt (2.5759372e-13 8.7001086e-09 -1.5604722e-12) triclinic box = (-3.7936255e-06 -3.7766705e-06 -3.794762e-06) to (6.9613305 6.9613305 6.9613305) with tilt (2.5759372e-13 8.7022787e-09 -1.5604722e-12) triclinic box = (-3.7936255e-06 -3.7766705e-06 -3.794762e-06) to (6.9613305 6.9613305 6.9613305) with tilt (2.5759372e-13 8.7022787e-09 -1.5608614e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18112713 estimated absolute RMS force accuracy = 1.5733055e-05 estimated relative force accuracy = 1.0926002e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.054708187 -12.214214 504655.63 461734.6 505599.45 0.06503818 6002.0386 -0.07070656 -12.214214 504655.63 461734.6 505599.45 0.06503818 6002.0386 -0.07070656 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26004 ave 26004 max 26004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26004 Ave neighs/atom = 1300.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7945715e-06 -3.7766705e-06 -3.794762e-06) to (6.9630665 6.9613305 6.9613305) with tilt (2.5759372e-13 8.7022787e-09 -1.5608614e-12) triclinic box = (-3.7945715e-06 -3.7776123e-06 -3.794762e-06) to (6.9630665 6.9630665 6.9613305) with tilt (2.5759372e-13 8.7022787e-09 -1.5608614e-12) triclinic box = (-3.7945715e-06 -3.7776123e-06 -3.7957084e-06) to (6.9630665 6.9630665 6.9630665) with tilt (2.5759372e-13 8.7022787e-09 -1.5608614e-12) triclinic box = (-3.7945715e-06 -3.7776123e-06 -3.7957084e-06) to (6.9630665 6.9630665 6.9630665) with tilt (2.5765796e-13 8.7022787e-09 -1.5608614e-12) triclinic box = (-3.7945715e-06 -3.7776123e-06 -3.7957084e-06) to (6.9630665 6.9630665 6.9630665) with tilt (2.5765796e-13 8.7044488e-09 -1.5608614e-12) triclinic box = (-3.7945715e-06 -3.7776123e-06 -3.7957084e-06) to (6.9630665 6.9630665 6.9630665) with tilt (2.5765796e-13 8.7044488e-09 -1.5612507e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18112455 estimated absolute RMS force accuracy = 1.57321e-05 estimated relative force accuracy = 1.0925339e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.059979187 -12.21318 503516.94 460624.44 504458.63 0.054193138 6061.4785 -0.045382863 -12.21318 503516.94 460624.44 504458.63 0.054193138 6061.4785 -0.045382863 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25988 ave 25988 max 25988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25988 Ave neighs/atom = 1299.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7955176e-06 -3.7776123e-06 -3.7957084e-06) to (6.9648025 6.9630665 6.9630665) with tilt (2.5765796e-13 8.7044488e-09 -1.5612507e-12) triclinic box = (-3.7955176e-06 -3.7785541e-06 -3.7957084e-06) to (6.9648025 6.9648025 6.9630665) with tilt (2.5765796e-13 8.7044488e-09 -1.5612507e-12) triclinic box = (-3.7955176e-06 -3.7785541e-06 -3.7966547e-06) to (6.9648025 6.9648025 6.9648025) with tilt (2.5765796e-13 8.7044488e-09 -1.5612507e-12) triclinic box = (-3.7955176e-06 -3.7785541e-06 -3.7966547e-06) to (6.9648025 6.9648025 6.9648025) with tilt (2.577222e-13 8.7044488e-09 -1.5612507e-12) triclinic box = (-3.7955176e-06 -3.7785541e-06 -3.7966547e-06) to (6.9648025 6.9648025 6.9648025) with tilt (2.577222e-13 8.706619e-09 -1.5612507e-12) triclinic box = (-3.7955176e-06 -3.7785541e-06 -3.7966547e-06) to (6.9648025 6.9648025 6.9648025) with tilt (2.577222e-13 8.706619e-09 -1.5616399e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18112197 estimated absolute RMS force accuracy = 1.5731146e-05 estimated relative force accuracy = 1.0924676e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.065227601 -12.212159 502373.89 459507.68 503312.69 0.064936777 6120.1899 -0.073122393 -12.212159 502373.89 459507.68 503312.69 0.064936777 6120.1899 -0.073122393 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25972 ave 25972 max 25972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25972 Ave neighs/atom = 1298.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7964636e-06 -3.7785541e-06 -3.7966547e-06) to (6.9665385 6.9648025 6.9648025) with tilt (2.577222e-13 8.706619e-09 -1.5616399e-12) triclinic box = (-3.7964636e-06 -3.7794959e-06 -3.7966547e-06) to (6.9665385 6.9665385 6.9648025) with tilt (2.577222e-13 8.706619e-09 -1.5616399e-12) triclinic box = (-3.7964636e-06 -3.7794959e-06 -3.797601e-06) to (6.9665385 6.9665385 6.9665385) with tilt (2.577222e-13 8.706619e-09 -1.5616399e-12) triclinic box = (-3.7964636e-06 -3.7794959e-06 -3.797601e-06) to (6.9665385 6.9665385 6.9665385) with tilt (2.5778644e-13 8.706619e-09 -1.5616399e-12) triclinic box = (-3.7964636e-06 -3.7794959e-06 -3.797601e-06) to (6.9665385 6.9665385 6.9665385) with tilt (2.5778644e-13 8.7087891e-09 -1.5616399e-12) triclinic box = (-3.7964636e-06 -3.7794959e-06 -3.797601e-06) to (6.9665385 6.9665385 6.9665385) with tilt (2.5778644e-13 8.7087891e-09 -1.5620292e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18111939 estimated absolute RMS force accuracy = 1.5730193e-05 estimated relative force accuracy = 1.0924014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.070463246 -12.211115 501240.03 458401.93 502176.12 0.071796997 6179.5534 -0.048488745 -12.211115 501240.03 458401.93 502176.12 0.071796997 6179.5534 -0.048488745 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25940 ave 25940 max 25940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25940 Ave neighs/atom = 1297 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7974097e-06 -3.7794959e-06 -3.797601e-06) to (6.9682745 6.9665385 6.9665385) with tilt (2.5778644e-13 8.7087891e-09 -1.5620292e-12) triclinic box = (-3.7974097e-06 -3.7804377e-06 -3.797601e-06) to (6.9682745 6.9682745 6.9665385) with tilt (2.5778644e-13 8.7087891e-09 -1.5620292e-12) triclinic box = (-3.7974097e-06 -3.7804377e-06 -3.7985473e-06) to (6.9682745 6.9682745 6.9682745) with tilt (2.5778644e-13 8.7087891e-09 -1.5620292e-12) triclinic box = (-3.7974097e-06 -3.7804377e-06 -3.7985473e-06) to (6.9682745 6.9682745 6.9682745) with tilt (2.5785067e-13 8.7087891e-09 -1.5620292e-12) triclinic box = (-3.7974097e-06 -3.7804377e-06 -3.7985473e-06) to (6.9682745 6.9682745 6.9682745) with tilt (2.5785067e-13 8.7109593e-09 -1.5620292e-12) triclinic box = (-3.7974097e-06 -3.7804377e-06 -3.7985473e-06) to (6.9682745 6.9682745 6.9682745) with tilt (2.5785067e-13 8.7109593e-09 -1.5624184e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18111681 estimated absolute RMS force accuracy = 1.5729241e-05 estimated relative force accuracy = 1.0923353e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.07568671 -12.210088 500107.49 457297.53 501040.98 0.031867468 6238.2588 -0.087262726 -12.210088 500107.49 457297.53 501040.98 0.031867468 6238.2588 -0.087262726 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25932 ave 25932 max 25932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25932 Ave neighs/atom = 1296.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7983557e-06 -3.7804377e-06 -3.7985473e-06) to (6.9700105 6.9682745 6.9682745) with tilt (2.5785067e-13 8.7109593e-09 -1.5624184e-12) triclinic box = (-3.7983557e-06 -3.7813795e-06 -3.7985473e-06) to (6.9700105 6.9700104 6.9682745) with tilt (2.5785067e-13 8.7109593e-09 -1.5624184e-12) triclinic box = (-3.7983557e-06 -3.7813795e-06 -3.7994936e-06) to (6.9700105 6.9700104 6.9700105) with tilt (2.5785067e-13 8.7109593e-09 -1.5624184e-12) triclinic box = (-3.7983557e-06 -3.7813795e-06 -3.7994936e-06) to (6.9700105 6.9700104 6.9700105) with tilt (2.5791491e-13 8.7109593e-09 -1.5624184e-12) triclinic box = (-3.7983557e-06 -3.7813795e-06 -3.7994936e-06) to (6.9700105 6.9700104 6.9700105) with tilt (2.5791491e-13 8.7131294e-09 -1.5624184e-12) triclinic box = (-3.7983557e-06 -3.7813795e-06 -3.7994936e-06) to (6.9700105 6.9700104 6.9700105) with tilt (2.5791491e-13 8.7131294e-09 -1.5628077e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18111423 estimated absolute RMS force accuracy = 1.572829e-05 estimated relative force accuracy = 1.0922693e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.080898612 -12.209047 498977.48 456196 499907.26 0.035491028 6297.055 -0.069918296 -12.209047 498977.48 456196 499907.26 0.035491028 6297.055 -0.069918296 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25908 ave 25908 max 25908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25908 Ave neighs/atom = 1295.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.7993018e-06 -3.7813795e-06 -3.7994936e-06) to (6.9717465 6.9700104 6.9700105) with tilt (2.5791491e-13 8.7131294e-09 -1.5628077e-12) triclinic box = (-3.7993018e-06 -3.7823214e-06 -3.7994936e-06) to (6.9717465 6.9717464 6.9700105) with tilt (2.5791491e-13 8.7131294e-09 -1.5628077e-12) triclinic box = (-3.7993018e-06 -3.7823214e-06 -3.80044e-06) to (6.9717465 6.9717464 6.9717465) with tilt (2.5791491e-13 8.7131294e-09 -1.5628077e-12) triclinic box = (-3.7993018e-06 -3.7823214e-06 -3.80044e-06) to (6.9717465 6.9717464 6.9717465) with tilt (2.5797915e-13 8.7131294e-09 -1.5628077e-12) triclinic box = (-3.7993018e-06 -3.7823214e-06 -3.80044e-06) to (6.9717465 6.9717464 6.9717465) with tilt (2.5797915e-13 8.7152996e-09 -1.5628077e-12) triclinic box = (-3.7993018e-06 -3.7823214e-06 -3.80044e-06) to (6.9717465 6.9717464 6.9717465) with tilt (2.5797915e-13 8.7152996e-09 -1.5631969e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18111166 estimated absolute RMS force accuracy = 1.5727339e-05 estimated relative force accuracy = 1.0922033e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.086085899 -12.208007 497849.23 455096.91 498777.11 0.066624802 6356.2225 -0.076901771 -12.208007 497849.23 455096.91 498777.11 0.066624802 6356.2225 -0.076901771 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25900 ave 25900 max 25900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25900 Ave neighs/atom = 1295 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.8002478e-06 -3.7823214e-06 -3.80044e-06) to (6.9734825 6.9717464 6.9717465) with tilt (2.5797915e-13 8.7152996e-09 -1.5631969e-12) triclinic box = (-3.8002478e-06 -3.7832632e-06 -3.80044e-06) to (6.9734825 6.9734824 6.9717465) with tilt (2.5797915e-13 8.7152996e-09 -1.5631969e-12) triclinic box = (-3.8002478e-06 -3.7832632e-06 -3.8013863e-06) to (6.9734825 6.9734824 6.9734825) with tilt (2.5797915e-13 8.7152996e-09 -1.5631969e-12) triclinic box = (-3.8002478e-06 -3.7832632e-06 -3.8013863e-06) to (6.9734825 6.9734824 6.9734825) with tilt (2.5804339e-13 8.7152996e-09 -1.5631969e-12) triclinic box = (-3.8002478e-06 -3.7832632e-06 -3.8013863e-06) to (6.9734825 6.9734824 6.9734825) with tilt (2.5804339e-13 8.7174697e-09 -1.5631969e-12) triclinic box = (-3.8002478e-06 -3.7832632e-06 -3.8013863e-06) to (6.9734825 6.9734824 6.9734825) with tilt (2.5804339e-13 8.7174697e-09 -1.5635861e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110908 estimated absolute RMS force accuracy = 1.572639e-05 estimated relative force accuracy = 1.0921373e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.091267494 -12.206966 496724.35 454000.05 497649.85 0.056841694 6414.205 -0.037804683 -12.206966 496724.35 454000.05 497649.85 0.056841694 6414.205 -0.037804683 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25880 ave 25880 max 25880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25880 Ave neighs/atom = 1294 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.8011938e-06 -3.7832632e-06 -3.8013863e-06) to (6.9752184 6.9734824 6.9734825) with tilt (2.5804339e-13 8.7174697e-09 -1.5635861e-12) triclinic box = (-3.8011938e-06 -3.784205e-06 -3.8013863e-06) to (6.9752184 6.9752184 6.9734825) with tilt (2.5804339e-13 8.7174697e-09 -1.5635861e-12) triclinic box = (-3.8011938e-06 -3.784205e-06 -3.8023326e-06) to (6.9752184 6.9752184 6.9752184) with tilt (2.5804339e-13 8.7174697e-09 -1.5635861e-12) triclinic box = (-3.8011938e-06 -3.784205e-06 -3.8023326e-06) to (6.9752184 6.9752184 6.9752184) with tilt (2.5810762e-13 8.7174697e-09 -1.5635861e-12) triclinic box = (-3.8011938e-06 -3.784205e-06 -3.8023326e-06) to (6.9752184 6.9752184 6.9752184) with tilt (2.5810762e-13 8.7196399e-09 -1.5635861e-12) triclinic box = (-3.8011938e-06 -3.784205e-06 -3.8023326e-06) to (6.9752184 6.9752184 6.9752184) with tilt (2.5810762e-13 8.7196399e-09 -1.5639754e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1811065 estimated absolute RMS force accuracy = 1.5725441e-05 estimated relative force accuracy = 1.0920714e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.096430682 -12.205921 495601.72 452905.85 496524.87 0.051907387 6472.188 -0.065076266 -12.205921 495601.72 452905.85 496524.87 0.051907387 6472.188 -0.065076266 Loop time of 3.3e-07 on 1 procs for 0 steps with 20 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25864 ave 25864 max 25864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25864 Ave neighs/atom = 1293.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.8021399e-06 -3.784205e-06 -3.8023326e-06) to (6.9769544 6.9752184 6.9752184) with tilt (2.5810762e-13 8.7196399e-09 -1.5639754e-12) triclinic box = (-3.8021399e-06 -3.7851468e-06 -3.8023326e-06) to (6.9769544 6.9769544 6.9752184) with tilt (2.5810762e-13 8.7196399e-09 -1.5639754e-12) triclinic box = (-3.8021399e-06 -3.7851468e-06 -3.8032789e-06) to (6.9769544 6.9769544 6.9769544) with tilt (2.5810762e-13 8.7196399e-09 -1.5639754e-12) triclinic box = (-3.8021399e-06 -3.7851468e-06 -3.8032789e-06) to (6.9769544 6.9769544 6.9769544) with tilt (2.5817186e-13 8.7196399e-09 -1.5639754e-12) triclinic box = (-3.8021399e-06 -3.7851468e-06 -3.8032789e-06) to (6.9769544 6.9769544 6.9769544) with tilt (2.5817186e-13 8.72181e-09 -1.5639754e-12) triclinic box = (-3.8021399e-06 -3.7851468e-06 -3.8032789e-06) to (6.9769544 6.9769544 6.9769544) with tilt (2.5817186e-13 8.72181e-09 -1.5643646e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110393 estimated absolute RMS force accuracy = 1.5724493e-05 estimated relative force accuracy = 1.0920056e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.10158579 -12.204869 494482.35 451814.12 495403.77 0.059152853 6529.3569 -0.062900292 -12.204869 494482.35 451814.12 495403.77 0.059152853 6529.3569 -0.062900292 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25848 ave 25848 max 25848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25848 Ave neighs/atom = 1292.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.8030859e-06 -3.7851468e-06 -3.8032789e-06) to (6.9786904 6.9769544 6.9769544) with tilt (2.5817186e-13 8.72181e-09 -1.5643646e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8032789e-06) to (6.9786904 6.9786904 6.9769544) with tilt (2.5817186e-13 8.72181e-09 -1.5643646e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.5817186e-13 8.72181e-09 -1.5643646e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.72181e-09 -1.5643646e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.7239801e-09 -1.5643646e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.7239801e-09 -1.5647539e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110135 estimated absolute RMS force accuracy = 1.5723546e-05 estimated relative force accuracy = 1.0919399e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2824 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0.10672429 -12.203824 493365.64 450724.52 494282.52 0.074003567 6586.8915 -0.071484597 -12.203824 493365.64 450724.52 494282.52 0.074003567 6586.8915 -0.071484597 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25832 ave 25832 max 25832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25832 Ave neighs/atom = 1291.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 479457.56206441414542 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.7239801e-09 -1.5647539e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.7239801e-09 -1.5647539e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.7239801e-09 -1.5647539e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.7239801e-09 -1.5647539e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.7239801e-09 -1.5647539e-12) triclinic box = (-3.8030859e-06 -3.7860886e-06 -3.8042253e-06) to (6.9786904 6.9786904 6.9786904) with tilt (2.582361e-13 8.7239801e-09 -1.5647539e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110135 estimated absolute RMS force accuracy = 1.5723546e-05 estimated relative force accuracy = 1.0919399e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2824 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2824 0 -12.203824 493365.64 450724.52 494282.52 0.074003567 6586.8915 -0.071484596 -12.203824 493365.64 450724.52 494282.52 0.074003567 6586.8915 -0.071484596 2828 0 -12.203825 493365.28 450724.12 494282.06 0.051899905 6586.9248 -0.054130946 -12.203825 493365.28 450724.12 494282.06 0.051899905 6586.9248 -0.054130946 Loop time of 0.0538878 on 1 procs for 4 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.203824020989 -12.2038245825138 -12.2038245825138 Force two-norm initial, final = 176.33003 176.32991 Force max component initial, final = 104.85457 104.85449 Final line search alpha, max atom move = 7.2761732e-12 7.6293945e-10 Iterations, force evaluations = 4 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045753 | 0.045753 | 0.045753 | 0.0 | 84.90 Bond | 1.5965e-05 | 1.5965e-05 | 1.5965e-05 | 0.0 | 0.03 Kspace | 0.00028112 | 0.00028112 | 0.00028112 | 0.0 | 0.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032622 | 0.0032622 | 0.0032622 | 0.0 | 6.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0259e-05 | 1.0259e-05 | 1.0259e-05 | 0.0 | 0.02 Other | | 0.004566 | | | 8.47 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25832 ave 25832 max 25832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25832 Ave neighs/atom = 1291.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110135 estimated absolute RMS force accuracy = 1.5723546e-05 estimated relative force accuracy = 1.0919398e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2828 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2828 0.10672492 -12.203825 493365.27 450724.12 494282.04 0.051896684 6586.92 -0.05413235 -12.203825 493365.27 450724.12 494282.04 0.051896684 6586.92 -0.05413235 2887 0.0028005966 -12.204152 498712.42 452295.2 499573.16 0.018452041 5394.3519 -0.050473238 -12.204152 498712.42 452295.2 499573.16 0.018452041 5394.3519 -0.050473238 Loop time of 0.0507958 on 1 procs for 59 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.2038245825147 -12.2041518135368 -12.204152023633 Force two-norm initial, final = 0.42867191 0.0097783568 Force max component initial, final = 0.10672492 0.0028005966 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 59 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046744 | 0.046744 | 0.046744 | 0.0 | 92.02 Bond | 1.4567e-05 | 1.4567e-05 | 1.4567e-05 | 0.0 | 0.03 Kspace | 0.00029102 | 0.00029102 | 0.00029102 | 0.0 | 0.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034555 | 0.0034555 | 0.0034555 | 0.0 | 6.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002907 | | | 0.57 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25832 ave 25832 max 25832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25832 Ave neighs/atom = 1291.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 72 =========================== Changing box ... triclinic box = (-4.0590399e-06 -4.038555e-06 -4.08109e-06) to (6.9437973 6.9786907 6.9786907) with tilt (3.2919885e-13 1.6103068e-08 -1.6357423e-12) triclinic box = (-4.0590399e-06 -4.0183622e-06 -4.08109e-06) to (6.9437973 6.9437972 6.9786907) with tilt (3.2919885e-13 1.6103068e-08 -1.6357423e-12) triclinic box = (-4.0590399e-06 -4.0183622e-06 -4.0606845e-06) to (6.9437973 6.9437972 6.9437973) with tilt (3.2919885e-13 1.6103068e-08 -1.6357423e-12) triclinic box = (-4.0590399e-06 -4.0183622e-06 -4.0606845e-06) to (6.9437973 6.9437972 6.9437973) with tilt (3.2755285e-13 1.6103068e-08 -1.6357423e-12) triclinic box = (-4.0590399e-06 -4.0183622e-06 -4.0606845e-06) to (6.9437973 6.9437972 6.9437973) with tilt (3.2755285e-13 1.6022552e-08 -1.6357423e-12) triclinic box = (-4.0590399e-06 -4.0183622e-06 -4.0606845e-06) to (6.9437973 6.9437972 6.9437973) with tilt (3.2755285e-13 1.6022552e-08 -1.6275636e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115324 estimated absolute RMS force accuracy = 1.5742749e-05 estimated relative force accuracy = 1.0932734e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.10920505 -12.224165 521860.22 474746.1 522770.11 0.015947322 4183.7772 -0.020667281 -12.224165 521860.22 474746.1 522770.11 0.015947322 4183.7772 -0.020667281 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26432 ave 26432 max 26432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26432 Ave neighs/atom = 1321.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0600597e-06 -4.0183622e-06 -4.0606845e-06) to (6.9455419 6.9437972 6.9437973) with tilt (3.2755285e-13 1.6022552e-08 -1.6275636e-12) triclinic box = (-4.0600597e-06 -4.0193719e-06 -4.0606845e-06) to (6.9455419 6.9455419 6.9437973) with tilt (3.2755285e-13 1.6022552e-08 -1.6275636e-12) triclinic box = (-4.0600597e-06 -4.0193719e-06 -4.0617048e-06) to (6.9455419 6.9455419 6.9455419) with tilt (3.2755285e-13 1.6022552e-08 -1.6275636e-12) triclinic box = (-4.0600597e-06 -4.0193719e-06 -4.0617048e-06) to (6.9455419 6.9455419 6.9455419) with tilt (3.2763515e-13 1.6022552e-08 -1.6275636e-12) triclinic box = (-4.0600597e-06 -4.0193719e-06 -4.0617048e-06) to (6.9455419 6.9455419 6.9455419) with tilt (3.2763515e-13 1.6026578e-08 -1.6275636e-12) triclinic box = (-4.0600597e-06 -4.0193719e-06 -4.0617048e-06) to (6.9455419 6.9455419 6.9455419) with tilt (3.2763515e-13 1.6026578e-08 -1.6279725e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18115064 estimated absolute RMS force accuracy = 1.574178e-05 estimated relative force accuracy = 1.0932061e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.10359216 -12.223177 520678.92 473600.15 521587.26 0.013972907 4245.848 -0.019828696 -12.223177 520678.92 473600.15 521587.26 0.013972907 4245.848 -0.019828696 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26416 ave 26416 max 26416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26416 Ave neighs/atom = 1320.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0610796e-06 -4.0193719e-06 -4.0617048e-06) to (6.9472866 6.9455419 6.9455419) with tilt (3.2763515e-13 1.6026578e-08 -1.6279725e-12) triclinic box = (-4.0610796e-06 -4.0203815e-06 -4.0617048e-06) to (6.9472866 6.9472866 6.9455419) with tilt (3.2763515e-13 1.6026578e-08 -1.6279725e-12) triclinic box = (-4.0610796e-06 -4.0203815e-06 -4.0627251e-06) to (6.9472866 6.9472866 6.9472866) with tilt (3.2763515e-13 1.6026578e-08 -1.6279725e-12) triclinic box = (-4.0610796e-06 -4.0203815e-06 -4.0627251e-06) to (6.9472866 6.9472866 6.9472866) with tilt (3.2771745e-13 1.6026578e-08 -1.6279725e-12) triclinic box = (-4.0610796e-06 -4.0203815e-06 -4.0627251e-06) to (6.9472866 6.9472866 6.9472866) with tilt (3.2771745e-13 1.6030604e-08 -1.6279725e-12) triclinic box = (-4.0610796e-06 -4.0203815e-06 -4.0627251e-06) to (6.9472866 6.9472866 6.9472866) with tilt (3.2771745e-13 1.6030604e-08 -1.6283814e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18114804 estimated absolute RMS force accuracy = 1.5740812e-05 estimated relative force accuracy = 1.0931389e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.097976269 -12.222199 519500.41 472456.42 520406.65 0.035523526 4308.4058 -0.046251097 -12.222199 519500.41 472456.42 520406.65 0.035523526 4308.4058 -0.046251097 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26400 ave 26400 max 26400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26400 Ave neighs/atom = 1320 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0620994e-06 -4.0203815e-06 -4.0627251e-06) to (6.9490313 6.9472866 6.9472866) with tilt (3.2771745e-13 1.6030604e-08 -1.6283814e-12) triclinic box = (-4.0620994e-06 -4.0213911e-06 -4.0627251e-06) to (6.9490313 6.9490312 6.9472866) with tilt (3.2771745e-13 1.6030604e-08 -1.6283814e-12) triclinic box = (-4.0620994e-06 -4.0213911e-06 -4.0637453e-06) to (6.9490313 6.9490312 6.9490313) with tilt (3.2771745e-13 1.6030604e-08 -1.6283814e-12) triclinic box = (-4.0620994e-06 -4.0213911e-06 -4.0637453e-06) to (6.9490313 6.9490312 6.9490313) with tilt (3.2779975e-13 1.6030604e-08 -1.6283814e-12) triclinic box = (-4.0620994e-06 -4.0213911e-06 -4.0637453e-06) to (6.9490313 6.9490312 6.9490313) with tilt (3.2779975e-13 1.603463e-08 -1.6283814e-12) triclinic box = (-4.0620994e-06 -4.0213911e-06 -4.0637453e-06) to (6.9490313 6.9490312 6.9490313) with tilt (3.2779975e-13 1.603463e-08 -1.6287904e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18114544 estimated absolute RMS force accuracy = 1.5739845e-05 estimated relative force accuracy = 1.0930718e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.092382908 -12.221224 518325.11 471315.29 519228.2 0.059707034 4371.4136 -0.025859087 -12.221224 518325.11 471315.29 519228.2 0.059707034 4371.4136 -0.025859087 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26376 ave 26376 max 26376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26376 Ave neighs/atom = 1318.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0631193e-06 -4.0213911e-06 -4.0637453e-06) to (6.9507759 6.9490312 6.9490313) with tilt (3.2779975e-13 1.603463e-08 -1.6287904e-12) triclinic box = (-4.0631193e-06 -4.0224008e-06 -4.0637453e-06) to (6.9507759 6.9507759 6.9490313) with tilt (3.2779975e-13 1.603463e-08 -1.6287904e-12) triclinic box = (-4.0631193e-06 -4.0224008e-06 -4.0647656e-06) to (6.9507759 6.9507759 6.9507759) with tilt (3.2779975e-13 1.603463e-08 -1.6287904e-12) triclinic box = (-4.0631193e-06 -4.0224008e-06 -4.0647656e-06) to (6.9507759 6.9507759 6.9507759) with tilt (3.2788205e-13 1.603463e-08 -1.6287904e-12) triclinic box = (-4.0631193e-06 -4.0224008e-06 -4.0647656e-06) to (6.9507759 6.9507759 6.9507759) with tilt (3.2788205e-13 1.6038655e-08 -1.6287904e-12) triclinic box = (-4.0631193e-06 -4.0224008e-06 -4.0647656e-06) to (6.9507759 6.9507759 6.9507759) with tilt (3.2788205e-13 1.6038655e-08 -1.6291993e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18114284 estimated absolute RMS force accuracy = 1.5738879e-05 estimated relative force accuracy = 1.0930047e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.086811403 -12.220237 517151.36 470176.18 518052.29 0.057753338 4432.929 -0.063663704 -12.220237 517151.36 470176.18 518052.29 0.057753338 4432.929 -0.063663704 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26364 ave 26364 max 26364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26364 Ave neighs/atom = 1318.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0641392e-06 -4.0224008e-06 -4.0647656e-06) to (6.9525206 6.9507759 6.9507759) with tilt (3.2788205e-13 1.6038655e-08 -1.6291993e-12) triclinic box = (-4.0641392e-06 -4.0234104e-06 -4.0647656e-06) to (6.9525206 6.9525206 6.9507759) with tilt (3.2788205e-13 1.6038655e-08 -1.6291993e-12) triclinic box = (-4.0641392e-06 -4.0234104e-06 -4.0657859e-06) to (6.9525206 6.9525206 6.9525206) with tilt (3.2788205e-13 1.6038655e-08 -1.6291993e-12) triclinic box = (-4.0641392e-06 -4.0234104e-06 -4.0657859e-06) to (6.9525206 6.9525206 6.9525206) with tilt (3.2796435e-13 1.6038655e-08 -1.6291993e-12) triclinic box = (-4.0641392e-06 -4.0234104e-06 -4.0657859e-06) to (6.9525206 6.9525206 6.9525206) with tilt (3.2796435e-13 1.6042681e-08 -1.6291993e-12) triclinic box = (-4.0641392e-06 -4.0234104e-06 -4.0657859e-06) to (6.9525206 6.9525206 6.9525206) with tilt (3.2796435e-13 1.6042681e-08 -1.6296082e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18114024 estimated absolute RMS force accuracy = 1.5737914e-05 estimated relative force accuracy = 1.0929377e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.081243625 -12.219235 515980.77 469041.06 516879.27 0.023759361 4494.0013 -0.048991586 -12.219235 515980.77 469041.06 516879.27 0.023759361 4494.0013 -0.048991586 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26340 ave 26340 max 26340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26340 Ave neighs/atom = 1317 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.065159e-06 -4.0234104e-06 -4.0657859e-06) to (6.9542653 6.9525206 6.9525206) with tilt (3.2796435e-13 1.6042681e-08 -1.6296082e-12) triclinic box = (-4.065159e-06 -4.02442e-06 -4.0657859e-06) to (6.9542653 6.9542652 6.9525206) with tilt (3.2796435e-13 1.6042681e-08 -1.6296082e-12) triclinic box = (-4.065159e-06 -4.02442e-06 -4.0668062e-06) to (6.9542653 6.9542652 6.9542653) with tilt (3.2796435e-13 1.6042681e-08 -1.6296082e-12) triclinic box = (-4.065159e-06 -4.02442e-06 -4.0668062e-06) to (6.9542653 6.9542652 6.9542653) with tilt (3.2804665e-13 1.6042681e-08 -1.6296082e-12) triclinic box = (-4.065159e-06 -4.02442e-06 -4.0668062e-06) to (6.9542653 6.9542652 6.9542653) with tilt (3.2804665e-13 1.6046707e-08 -1.6296082e-12) triclinic box = (-4.065159e-06 -4.02442e-06 -4.0668062e-06) to (6.9542653 6.9542652 6.9542653) with tilt (3.2804665e-13 1.6046707e-08 -1.6300172e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18113765 estimated absolute RMS force accuracy = 1.573695e-05 estimated relative force accuracy = 1.0928707e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.075692192 -12.218258 514812.19 467906.83 515707.99 0.032576268 4556.0659 -0.05620114 -12.218258 514812.19 467906.83 515707.99 0.032576268 4556.0659 -0.05620114 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26316 ave 26316 max 26316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26316 Ave neighs/atom = 1315.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0661789e-06 -4.02442e-06 -4.0668062e-06) to (6.95601 6.9542652 6.9542653) with tilt (3.2804665e-13 1.6046707e-08 -1.6300172e-12) triclinic box = (-4.0661789e-06 -4.0254297e-06 -4.0668062e-06) to (6.95601 6.9560099 6.9542653) with tilt (3.2804665e-13 1.6046707e-08 -1.6300172e-12) triclinic box = (-4.0661789e-06 -4.0254297e-06 -4.0678264e-06) to (6.95601 6.9560099 6.95601) with tilt (3.2804665e-13 1.6046707e-08 -1.6300172e-12) triclinic box = (-4.0661789e-06 -4.0254297e-06 -4.0678264e-06) to (6.95601 6.9560099 6.95601) with tilt (3.2812895e-13 1.6046707e-08 -1.6300172e-12) triclinic box = (-4.0661789e-06 -4.0254297e-06 -4.0678264e-06) to (6.95601 6.9560099 6.95601) with tilt (3.2812895e-13 1.6050733e-08 -1.6300172e-12) triclinic box = (-4.0661789e-06 -4.0254297e-06 -4.0678264e-06) to (6.95601 6.9560099 6.95601) with tilt (3.2812895e-13 1.6050733e-08 -1.6304261e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18113505 estimated absolute RMS force accuracy = 1.5735987e-05 estimated relative force accuracy = 1.0928038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.070162863 -12.217264 513646.49 466775.89 514539.76 0.017978966 4616.938 -0.032889269 -12.217264 513646.49 466775.89 514539.76 0.017978966 4616.938 -0.032889269 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26300 ave 26300 max 26300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26300 Ave neighs/atom = 1315 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0671987e-06 -4.0254297e-06 -4.0678264e-06) to (6.9577546 6.9560099 6.95601) with tilt (3.2812895e-13 1.6050733e-08 -1.6304261e-12) triclinic box = (-4.0671987e-06 -4.0264393e-06 -4.0678264e-06) to (6.9577546 6.9577546 6.95601) with tilt (3.2812895e-13 1.6050733e-08 -1.6304261e-12) triclinic box = (-4.0671987e-06 -4.0264393e-06 -4.0688467e-06) to (6.9577546 6.9577546 6.9577546) with tilt (3.2812895e-13 1.6050733e-08 -1.6304261e-12) triclinic box = (-4.0671987e-06 -4.0264393e-06 -4.0688467e-06) to (6.9577546 6.9577546 6.9577546) with tilt (3.2821125e-13 1.6050733e-08 -1.6304261e-12) triclinic box = (-4.0671987e-06 -4.0264393e-06 -4.0688467e-06) to (6.9577546 6.9577546 6.9577546) with tilt (3.2821125e-13 1.6054758e-08 -1.6304261e-12) triclinic box = (-4.0671987e-06 -4.0264393e-06 -4.0688467e-06) to (6.9577546 6.9577546 6.9577546) with tilt (3.2821125e-13 1.6054758e-08 -1.630835e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18113245 estimated absolute RMS force accuracy = 1.5735024e-05 estimated relative force accuracy = 1.092737e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.064645011 -12.216263 512483.59 465647.67 513374.23 0.032747459 4677.5925 -0.027531346 -12.216263 512483.59 465647.67 513374.23 0.032747459 4677.5925 -0.027531346 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26052 ave 26052 max 26052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26052 Ave neighs/atom = 1302.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0682186e-06 -4.0264393e-06 -4.0688467e-06) to (6.9594993 6.9577546 6.9577546) with tilt (3.2821125e-13 1.6054758e-08 -1.630835e-12) triclinic box = (-4.0682186e-06 -4.027449e-06 -4.0688467e-06) to (6.9594993 6.9594993 6.9577546) with tilt (3.2821125e-13 1.6054758e-08 -1.630835e-12) triclinic box = (-4.0682186e-06 -4.027449e-06 -4.069867e-06) to (6.9594993 6.9594993 6.9594993) with tilt (3.2821125e-13 1.6054758e-08 -1.630835e-12) triclinic box = (-4.0682186e-06 -4.027449e-06 -4.069867e-06) to (6.9594993 6.9594993 6.9594993) with tilt (3.2829355e-13 1.6054758e-08 -1.630835e-12) triclinic box = (-4.0682186e-06 -4.027449e-06 -4.069867e-06) to (6.9594993 6.9594993 6.9594993) with tilt (3.2829355e-13 1.6058784e-08 -1.630835e-12) triclinic box = (-4.0682186e-06 -4.027449e-06 -4.069867e-06) to (6.9594993 6.9594993 6.9594993) with tilt (3.2829355e-13 1.6058784e-08 -1.631244e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18112986 estimated absolute RMS force accuracy = 1.5734063e-05 estimated relative force accuracy = 1.0926702e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.05913572 -12.215269 511322.23 464522.11 512210.6 0.033940783 4738.4406 -0.029925572 -12.215269 511322.23 464522.11 512210.6 0.033940783 4738.4406 -0.029925572 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26036 ave 26036 max 26036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26036 Ave neighs/atom = 1301.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0692385e-06 -4.027449e-06 -4.069867e-06) to (6.961244 6.9594993 6.9594993) with tilt (3.2829355e-13 1.6058784e-08 -1.631244e-12) triclinic box = (-4.0692385e-06 -4.0284586e-06 -4.069867e-06) to (6.961244 6.9612439 6.9594993) with tilt (3.2829355e-13 1.6058784e-08 -1.631244e-12) triclinic box = (-4.0692385e-06 -4.0284586e-06 -4.0708872e-06) to (6.961244 6.9612439 6.961244) with tilt (3.2829355e-13 1.6058784e-08 -1.631244e-12) triclinic box = (-4.0692385e-06 -4.0284586e-06 -4.0708872e-06) to (6.961244 6.9612439 6.961244) with tilt (3.2837585e-13 1.6058784e-08 -1.631244e-12) triclinic box = (-4.0692385e-06 -4.0284586e-06 -4.0708872e-06) to (6.961244 6.9612439 6.961244) with tilt (3.2837585e-13 1.606281e-08 -1.631244e-12) triclinic box = (-4.0692385e-06 -4.0284586e-06 -4.0708872e-06) to (6.961244 6.9612439 6.961244) with tilt (3.2837585e-13 1.606281e-08 -1.6316529e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18112726 estimated absolute RMS force accuracy = 1.5733102e-05 estimated relative force accuracy = 1.0926035e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.05365139 -12.214271 510163.81 463398.28 511049.98 0.059356756 4799.3755 -0.046877656 -12.214271 510163.81 463398.28 511049.98 0.059356756 4799.3755 -0.046877656 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26004 ave 26004 max 26004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26004 Ave neighs/atom = 1300.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0702583e-06 -4.0284586e-06 -4.0708872e-06) to (6.9629887 6.9612439 6.961244) with tilt (3.2837585e-13 1.606281e-08 -1.6316529e-12) triclinic box = (-4.0702583e-06 -4.0294682e-06 -4.0708872e-06) to (6.9629887 6.9629886 6.961244) with tilt (3.2837585e-13 1.606281e-08 -1.6316529e-12) triclinic box = (-4.0702583e-06 -4.0294682e-06 -4.0719075e-06) to (6.9629887 6.9629886 6.9629887) with tilt (3.2837585e-13 1.606281e-08 -1.6316529e-12) triclinic box = (-4.0702583e-06 -4.0294682e-06 -4.0719075e-06) to (6.9629887 6.9629886 6.9629887) with tilt (3.2845815e-13 1.606281e-08 -1.6316529e-12) triclinic box = (-4.0702583e-06 -4.0294682e-06 -4.0719075e-06) to (6.9629887 6.9629886 6.9629887) with tilt (3.2845815e-13 1.6066836e-08 -1.6316529e-12) triclinic box = (-4.0702583e-06 -4.0294682e-06 -4.0719075e-06) to (6.9629887 6.9629886 6.9629887) with tilt (3.2845815e-13 1.6066836e-08 -1.6320618e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18112467 estimated absolute RMS force accuracy = 1.5732143e-05 estimated relative force accuracy = 1.0925368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.048174271 -12.213268 509008.78 462277.31 509891.78 0.045002575 4859.0954 -0.024944665 -12.213268 509008.78 462277.31 509891.78 0.045002575 4859.0954 -0.024944665 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25988 ave 25988 max 25988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25988 Ave neighs/atom = 1299.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0712782e-06 -4.0294682e-06 -4.0719075e-06) to (6.9647333 6.9629886 6.9629887) with tilt (3.2845815e-13 1.6066836e-08 -1.6320618e-12) triclinic box = (-4.0712782e-06 -4.0304779e-06 -4.0719075e-06) to (6.9647333 6.9647333 6.9629887) with tilt (3.2845815e-13 1.6066836e-08 -1.6320618e-12) triclinic box = (-4.0712782e-06 -4.0304779e-06 -4.0729278e-06) to (6.9647333 6.9647333 6.9647333) with tilt (3.2845815e-13 1.6066836e-08 -1.6320618e-12) triclinic box = (-4.0712782e-06 -4.0304779e-06 -4.0729278e-06) to (6.9647333 6.9647333 6.9647333) with tilt (3.2854045e-13 1.6066836e-08 -1.6320618e-12) triclinic box = (-4.0712782e-06 -4.0304779e-06 -4.0729278e-06) to (6.9647333 6.9647333 6.9647333) with tilt (3.2854045e-13 1.6070861e-08 -1.6320618e-12) triclinic box = (-4.0712782e-06 -4.0304779e-06 -4.0729278e-06) to (6.9647333 6.9647333 6.9647333) with tilt (3.2854045e-13 1.6070861e-08 -1.6324708e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18112208 estimated absolute RMS force accuracy = 1.5731184e-05 estimated relative force accuracy = 1.0924703e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.042709486 -12.212274 507849.68 461152.41 508730.88 0.040508719 4919.7771 -0.046738067 -12.212274 507849.68 461152.41 508730.88 0.040508719 4919.7771 -0.046738067 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25972 ave 25972 max 25972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25972 Ave neighs/atom = 1298.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.072298e-06 -4.0304779e-06 -4.0729278e-06) to (6.966478 6.9647333 6.9647333) with tilt (3.2854045e-13 1.6070861e-08 -1.6324708e-12) triclinic box = (-4.072298e-06 -4.0314875e-06 -4.0729278e-06) to (6.966478 6.966478 6.9647333) with tilt (3.2854045e-13 1.6070861e-08 -1.6324708e-12) triclinic box = (-4.072298e-06 -4.0314875e-06 -4.0739481e-06) to (6.966478 6.966478 6.966478) with tilt (3.2854045e-13 1.6070861e-08 -1.6324708e-12) triclinic box = (-4.072298e-06 -4.0314875e-06 -4.0739481e-06) to (6.966478 6.966478 6.966478) with tilt (3.2862275e-13 1.6070861e-08 -1.6324708e-12) triclinic box = (-4.072298e-06 -4.0314875e-06 -4.0739481e-06) to (6.966478 6.966478 6.966478) with tilt (3.2862275e-13 1.6074887e-08 -1.6324708e-12) triclinic box = (-4.072298e-06 -4.0314875e-06 -4.0739481e-06) to (6.966478 6.966478 6.966478) with tilt (3.2862275e-13 1.6074887e-08 -1.6328797e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18111948 estimated absolute RMS force accuracy = 1.5730226e-05 estimated relative force accuracy = 1.0924037e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.03726668 -12.211259 506697.4 460036.77 507576.3 0.038847751 4980.6694 -0.025329567 -12.211259 506697.4 460036.77 507576.3 0.038847751 4980.6694 -0.025329567 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25948 ave 25948 max 25948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25948 Ave neighs/atom = 1297.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0733179e-06 -4.0314875e-06 -4.0739481e-06) to (6.9682227 6.966478 6.966478) with tilt (3.2862275e-13 1.6074887e-08 -1.6328797e-12) triclinic box = (-4.0733179e-06 -4.0324972e-06 -4.0739481e-06) to (6.9682227 6.9682226 6.966478) with tilt (3.2862275e-13 1.6074887e-08 -1.6328797e-12) triclinic box = (-4.0733179e-06 -4.0324972e-06 -4.0749683e-06) to (6.9682227 6.9682226 6.9682227) with tilt (3.2862275e-13 1.6074887e-08 -1.6328797e-12) triclinic box = (-4.0733179e-06 -4.0324972e-06 -4.0749683e-06) to (6.9682227 6.9682226 6.9682227) with tilt (3.2870505e-13 1.6074887e-08 -1.6328797e-12) triclinic box = (-4.0733179e-06 -4.0324972e-06 -4.0749683e-06) to (6.9682227 6.9682226 6.9682227) with tilt (3.2870505e-13 1.6078913e-08 -1.6328797e-12) triclinic box = (-4.0733179e-06 -4.0324972e-06 -4.0749683e-06) to (6.9682227 6.9682226 6.9682227) with tilt (3.2870505e-13 1.6078913e-08 -1.6332887e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18111689 estimated absolute RMS force accuracy = 1.5729269e-05 estimated relative force accuracy = 1.0923373e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.031837653 -12.210258 505548.9 458923.11 506424.81 0.027910497 5040.6452 -0.026944918 -12.210258 505548.9 458923.11 506424.81 0.027910497 5040.6452 -0.026944918 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25940 ave 25940 max 25940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25940 Ave neighs/atom = 1297 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0743378e-06 -4.0324972e-06 -4.0749683e-06) to (6.9699673 6.9682226 6.9682227) with tilt (3.2870505e-13 1.6078913e-08 -1.6332887e-12) triclinic box = (-4.0743378e-06 -4.0335068e-06 -4.0749683e-06) to (6.9699673 6.9699673 6.9682227) with tilt (3.2870505e-13 1.6078913e-08 -1.6332887e-12) triclinic box = (-4.0743378e-06 -4.0335068e-06 -4.0759886e-06) to (6.9699673 6.9699673 6.9699673) with tilt (3.2870505e-13 1.6078913e-08 -1.6332887e-12) triclinic box = (-4.0743378e-06 -4.0335068e-06 -4.0759886e-06) to (6.9699673 6.9699673 6.9699673) with tilt (3.2878735e-13 1.6078913e-08 -1.6332887e-12) triclinic box = (-4.0743378e-06 -4.0335068e-06 -4.0759886e-06) to (6.9699673 6.9699673 6.9699673) with tilt (3.2878735e-13 1.6082939e-08 -1.6332887e-12) triclinic box = (-4.0743378e-06 -4.0335068e-06 -4.0759886e-06) to (6.9699673 6.9699673 6.9699673) with tilt (3.2878735e-13 1.6082939e-08 -1.6336976e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1811143 estimated absolute RMS force accuracy = 1.5728313e-05 estimated relative force accuracy = 1.0922709e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.026416386 -12.209251 504403 457812.14 505276.54 0.053725299 5100.231 -0.04148506 -12.209251 504403 457812.14 505276.54 0.053725299 5100.231 -0.04148506 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25920 ave 25920 max 25920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25920 Ave neighs/atom = 1296 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0753576e-06 -4.0335068e-06 -4.0759886e-06) to (6.971712 6.9699673 6.9699673) with tilt (3.2878735e-13 1.6082939e-08 -1.6336976e-12) triclinic box = (-4.0753576e-06 -4.0345164e-06 -4.0759886e-06) to (6.971712 6.971712 6.9699673) with tilt (3.2878735e-13 1.6082939e-08 -1.6336976e-12) triclinic box = (-4.0753576e-06 -4.0345164e-06 -4.0770089e-06) to (6.971712 6.971712 6.971712) with tilt (3.2878735e-13 1.6082939e-08 -1.6336976e-12) triclinic box = (-4.0753576e-06 -4.0345164e-06 -4.0770089e-06) to (6.971712 6.971712 6.971712) with tilt (3.2886965e-13 1.6082939e-08 -1.6336976e-12) triclinic box = (-4.0753576e-06 -4.0345164e-06 -4.0770089e-06) to (6.971712 6.971712 6.971712) with tilt (3.2886965e-13 1.6086965e-08 -1.6336976e-12) triclinic box = (-4.0753576e-06 -4.0345164e-06 -4.0770089e-06) to (6.971712 6.971712 6.971712) with tilt (3.2886965e-13 1.6086965e-08 -1.6341065e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18111171 estimated absolute RMS force accuracy = 1.5727358e-05 estimated relative force accuracy = 1.0922046e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.021014373 -12.208227 503259.9 456704.42 504132.13 0.044027631 5159.0369 -0.036629538 -12.208227 503259.9 456704.42 504132.13 0.044027631 5159.0369 -0.036629538 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25904 ave 25904 max 25904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25904 Ave neighs/atom = 1295.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0763775e-06 -4.0345164e-06 -4.0770089e-06) to (6.9734567 6.971712 6.971712) with tilt (3.2886965e-13 1.6086965e-08 -1.6341065e-12) triclinic box = (-4.0763775e-06 -4.0355261e-06 -4.0770089e-06) to (6.9734567 6.9734566 6.971712) with tilt (3.2886965e-13 1.6086965e-08 -1.6341065e-12) triclinic box = (-4.0763775e-06 -4.0355261e-06 -4.0780292e-06) to (6.9734567 6.9734566 6.9734567) with tilt (3.2886965e-13 1.6086965e-08 -1.6341065e-12) triclinic box = (-4.0763775e-06 -4.0355261e-06 -4.0780292e-06) to (6.9734567 6.9734566 6.9734567) with tilt (3.2895195e-13 1.6086965e-08 -1.6341065e-12) triclinic box = (-4.0763775e-06 -4.0355261e-06 -4.0780292e-06) to (6.9734567 6.9734566 6.9734567) with tilt (3.2895195e-13 1.609099e-08 -1.6341065e-12) triclinic box = (-4.0763775e-06 -4.0355261e-06 -4.0780292e-06) to (6.9734567 6.9734566 6.9734567) with tilt (3.2895195e-13 1.609099e-08 -1.6345155e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110912 estimated absolute RMS force accuracy = 1.5726404e-05 estimated relative force accuracy = 1.0921383e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.01562266 -12.20721 502119.99 455598.58 502989.1 0.038957374 5218.0402 -0.030780873 -12.20721 502119.99 455598.58 502989.1 0.038957374 5218.0402 -0.030780873 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25888 ave 25888 max 25888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25888 Ave neighs/atom = 1294.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0773973e-06 -4.0355261e-06 -4.0780292e-06) to (6.9752014 6.9734566 6.9734567) with tilt (3.2895195e-13 1.609099e-08 -1.6345155e-12) triclinic box = (-4.0773973e-06 -4.0365357e-06 -4.0780292e-06) to (6.9752014 6.9752013 6.9734567) with tilt (3.2895195e-13 1.609099e-08 -1.6345155e-12) triclinic box = (-4.0773973e-06 -4.0365357e-06 -4.0790494e-06) to (6.9752014 6.9752013 6.9752014) with tilt (3.2895195e-13 1.609099e-08 -1.6345155e-12) triclinic box = (-4.0773973e-06 -4.0365357e-06 -4.0790494e-06) to (6.9752014 6.9752013 6.9752014) with tilt (3.2903425e-13 1.609099e-08 -1.6345155e-12) triclinic box = (-4.0773973e-06 -4.0365357e-06 -4.0790494e-06) to (6.9752014 6.9752013 6.9752014) with tilt (3.2903425e-13 1.6095016e-08 -1.6345155e-12) triclinic box = (-4.0773973e-06 -4.0365357e-06 -4.0790494e-06) to (6.9752014 6.9752013 6.9752014) with tilt (3.2903425e-13 1.6095016e-08 -1.6349244e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110653 estimated absolute RMS force accuracy = 1.572545e-05 estimated relative force accuracy = 1.0920721e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.010245062 -12.206203 500981.6 454494.43 501847.69 0.044566478 5277.0785 -0.052880547 -12.206203 500981.6 454494.43 501847.69 0.044566478 5277.0785 -0.052880547 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25872 ave 25872 max 25872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25872 Ave neighs/atom = 1293.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0784172e-06 -4.0365357e-06 -4.0790494e-06) to (6.976946 6.9752013 6.9752014) with tilt (3.2903425e-13 1.6095016e-08 -1.6349244e-12) triclinic box = (-4.0784172e-06 -4.0375453e-06 -4.0790494e-06) to (6.976946 6.976946 6.9752014) with tilt (3.2903425e-13 1.6095016e-08 -1.6349244e-12) triclinic box = (-4.0784172e-06 -4.0375453e-06 -4.0800697e-06) to (6.976946 6.976946 6.976946) with tilt (3.2903425e-13 1.6095016e-08 -1.6349244e-12) triclinic box = (-4.0784172e-06 -4.0375453e-06 -4.0800697e-06) to (6.976946 6.976946 6.976946) with tilt (3.2911655e-13 1.6095016e-08 -1.6349244e-12) triclinic box = (-4.0784172e-06 -4.0375453e-06 -4.0800697e-06) to (6.976946 6.976946 6.976946) with tilt (3.2911655e-13 1.6099042e-08 -1.6349244e-12) triclinic box = (-4.0784172e-06 -4.0375453e-06 -4.0800697e-06) to (6.976946 6.976946 6.976946) with tilt (3.2911655e-13 1.6099042e-08 -1.6353333e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110394 estimated absolute RMS force accuracy = 1.5724498e-05 estimated relative force accuracy = 1.0920059e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.0048926625 -12.20518 499845.41 453393.14 500708.96 0.046602781 5335.5824 -0.052223098 -12.20518 499845.41 453393.14 500708.96 0.046602781 5335.5824 -0.052223098 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25856 ave 25856 max 25856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25856 Ave neighs/atom = 1292.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.079437e-06 -4.0375453e-06 -4.0800697e-06) to (6.9786907 6.976946 6.976946) with tilt (3.2911655e-13 1.6099042e-08 -1.6353333e-12) triclinic box = (-4.079437e-06 -4.038555e-06 -4.0800697e-06) to (6.9786907 6.9786907 6.976946) with tilt (3.2911655e-13 1.6099042e-08 -1.6353333e-12) triclinic box = (-4.079437e-06 -4.038555e-06 -4.08109e-06) to (6.9786907 6.9786907 6.9786907) with tilt (3.2911655e-13 1.6099042e-08 -1.6353333e-12) triclinic box = (-4.079437e-06 -4.038555e-06 -4.08109e-06) to (6.9786907 6.9786907 6.9786907) with tilt (3.2919885e-13 1.6099042e-08 -1.6353333e-12) triclinic box = (-4.079437e-06 -4.038555e-06 -4.08109e-06) to (6.9786907 6.9786907 6.9786907) with tilt (3.2919885e-13 1.6103068e-08 -1.6353333e-12) triclinic box = (-4.079437e-06 -4.038555e-06 -4.08109e-06) to (6.9786907 6.9786907 6.9786907) with tilt (3.2919885e-13 1.6103068e-08 -1.6357423e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110135 estimated absolute RMS force accuracy = 1.5723546e-05 estimated relative force accuracy = 1.0919398e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.0028005966 -12.204152 498712.42 452295.2 499573.16 0.018452041 5394.3519 -0.050473238 -12.204152 498712.42 452295.2 499573.16 0.018452041 5394.3519 -0.050473238 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25840 ave 25840 max 25840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25840 Ave neighs/atom = 1292 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0804569e-06 -4.038555e-06 -4.08109e-06) to (6.9804354 6.9786907 6.9786907) with tilt (3.2919885e-13 1.6103068e-08 -1.6357423e-12) triclinic box = (-4.0804569e-06 -4.0395646e-06 -4.08109e-06) to (6.9804354 6.9804353 6.9786907) with tilt (3.2919885e-13 1.6103068e-08 -1.6357423e-12) triclinic box = (-4.0804569e-06 -4.0395646e-06 -4.0821102e-06) to (6.9804354 6.9804353 6.9804354) with tilt (3.2919885e-13 1.6103068e-08 -1.6357423e-12) triclinic box = (-4.0804569e-06 -4.0395646e-06 -4.0821102e-06) to (6.9804354 6.9804353 6.9804354) with tilt (3.2928114e-13 1.6103068e-08 -1.6357423e-12) triclinic box = (-4.0804569e-06 -4.0395646e-06 -4.0821102e-06) to (6.9804354 6.9804353 6.9804354) with tilt (3.2928114e-13 1.6107093e-08 -1.6357423e-12) triclinic box = (-4.0804569e-06 -4.0395646e-06 -4.0821102e-06) to (6.9804354 6.9804353 6.9804354) with tilt (3.2928114e-13 1.6107093e-08 -1.6361512e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18109876 estimated absolute RMS force accuracy = 1.5722596e-05 estimated relative force accuracy = 1.0918738e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.0074648426 -12.203136 497580.2 451198.22 498438.76 0.049616759 5452.911 -0.039182977 -12.203136 497580.2 451198.22 498438.76 0.049616759 5452.911 -0.039182977 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25820 ave 25820 max 25820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25820 Ave neighs/atom = 1291 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0814768e-06 -4.0395646e-06 -4.0821102e-06) to (6.9821801 6.9804353 6.9804354) with tilt (3.2928114e-13 1.6107093e-08 -1.6361512e-12) triclinic box = (-4.0814768e-06 -4.0405743e-06 -4.0821102e-06) to (6.9821801 6.98218 6.9804354) with tilt (3.2928114e-13 1.6107093e-08 -1.6361512e-12) triclinic box = (-4.0814768e-06 -4.0405743e-06 -4.0831305e-06) to (6.9821801 6.98218 6.9821801) with tilt (3.2928114e-13 1.6107093e-08 -1.6361512e-12) triclinic box = (-4.0814768e-06 -4.0405743e-06 -4.0831305e-06) to (6.9821801 6.98218 6.9821801) with tilt (3.2936344e-13 1.6107093e-08 -1.6361512e-12) triclinic box = (-4.0814768e-06 -4.0405743e-06 -4.0831305e-06) to (6.9821801 6.98218 6.9821801) with tilt (3.2936344e-13 1.6111119e-08 -1.6361512e-12) triclinic box = (-4.0814768e-06 -4.0405743e-06 -4.0831305e-06) to (6.9821801 6.98218 6.9821801) with tilt (3.2936344e-13 1.6111119e-08 -1.6365601e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18109617 estimated absolute RMS force accuracy = 1.5721646e-05 estimated relative force accuracy = 1.0918079e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.012846348 -12.202111 496450.46 450103.76 497307.18 0.031869828 5510.7209 -0.05576654 -12.202111 496450.46 450103.76 497307.18 0.031869828 5510.7209 -0.05576654 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25796 ave 25796 max 25796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25796 Ave neighs/atom = 1289.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0824966e-06 -4.0405743e-06 -4.0831305e-06) to (6.9839247 6.98218 6.9821801) with tilt (3.2936344e-13 1.6111119e-08 -1.6365601e-12) triclinic box = (-4.0824966e-06 -4.0415839e-06 -4.0831305e-06) to (6.9839247 6.9839247 6.9821801) with tilt (3.2936344e-13 1.6111119e-08 -1.6365601e-12) triclinic box = (-4.0824966e-06 -4.0415839e-06 -4.0841508e-06) to (6.9839247 6.9839247 6.9839247) with tilt (3.2936344e-13 1.6111119e-08 -1.6365601e-12) triclinic box = (-4.0824966e-06 -4.0415839e-06 -4.0841508e-06) to (6.9839247 6.9839247 6.9839247) with tilt (3.2944574e-13 1.6111119e-08 -1.6365601e-12) triclinic box = (-4.0824966e-06 -4.0415839e-06 -4.0841508e-06) to (6.9839247 6.9839247 6.9839247) with tilt (3.2944574e-13 1.6115145e-08 -1.6365601e-12) triclinic box = (-4.0824966e-06 -4.0415839e-06 -4.0841508e-06) to (6.9839247 6.9839247 6.9839247) with tilt (3.2944574e-13 1.6115145e-08 -1.6369691e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18109359 estimated absolute RMS force accuracy = 1.5720697e-05 estimated relative force accuracy = 1.091742e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.018211642 -12.201072 495325.01 449013.64 496179.39 0.032098934 5568.7381 -0.03372441 -12.201072 495325.01 449013.64 496179.39 0.032098934 5568.7381 -0.03372441 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25788 ave 25788 max 25788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25788 Ave neighs/atom = 1289.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0835165e-06 -4.0415839e-06 -4.0841508e-06) to (6.9856694 6.9839247 6.9839247) with tilt (3.2944574e-13 1.6115145e-08 -1.6369691e-12) triclinic box = (-4.0835165e-06 -4.0425935e-06 -4.0841508e-06) to (6.9856694 6.9856694 6.9839247) with tilt (3.2944574e-13 1.6115145e-08 -1.6369691e-12) triclinic box = (-4.0835165e-06 -4.0425935e-06 -4.0851711e-06) to (6.9856694 6.9856694 6.9856694) with tilt (3.2944574e-13 1.6115145e-08 -1.6369691e-12) triclinic box = (-4.0835165e-06 -4.0425935e-06 -4.0851711e-06) to (6.9856694 6.9856694 6.9856694) with tilt (3.2952804e-13 1.6115145e-08 -1.6369691e-12) triclinic box = (-4.0835165e-06 -4.0425935e-06 -4.0851711e-06) to (6.9856694 6.9856694 6.9856694) with tilt (3.2952804e-13 1.6119171e-08 -1.6369691e-12) triclinic box = (-4.0835165e-06 -4.0425935e-06 -4.0851711e-06) to (6.9856694 6.9856694 6.9856694) with tilt (3.2952804e-13 1.6119171e-08 -1.637378e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.181091 estimated absolute RMS force accuracy = 1.5719749e-05 estimated relative force accuracy = 1.0916761e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.023568836 -12.200045 494200.48 447924.48 495052.63 0.036844583 5626.7804 -0.03649579 -12.200045 494200.48 447924.48 495052.63 0.036844583 5626.7804 -0.03649579 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25780 ave 25780 max 25780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25780 Ave neighs/atom = 1289 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0845363e-06 -4.0425935e-06 -4.0851711e-06) to (6.9874141 6.9856694 6.9856694) with tilt (3.2952804e-13 1.6119171e-08 -1.637378e-12) triclinic box = (-4.0845363e-06 -4.0436032e-06 -4.0851711e-06) to (6.9874141 6.987414 6.9856694) with tilt (3.2952804e-13 1.6119171e-08 -1.637378e-12) triclinic box = (-4.0845363e-06 -4.0436032e-06 -4.0861913e-06) to (6.9874141 6.987414 6.9874141) with tilt (3.2952804e-13 1.6119171e-08 -1.637378e-12) triclinic box = (-4.0845363e-06 -4.0436032e-06 -4.0861913e-06) to (6.9874141 6.987414 6.9874141) with tilt (3.2961034e-13 1.6119171e-08 -1.637378e-12) triclinic box = (-4.0845363e-06 -4.0436032e-06 -4.0861913e-06) to (6.9874141 6.987414 6.9874141) with tilt (3.2961034e-13 1.6123196e-08 -1.637378e-12) triclinic box = (-4.0845363e-06 -4.0436032e-06 -4.0861913e-06) to (6.9874141 6.987414 6.9874141) with tilt (3.2961034e-13 1.6123196e-08 -1.6377869e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18108842 estimated absolute RMS force accuracy = 1.5718802e-05 estimated relative force accuracy = 1.0916104e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.028910678 -12.199013 493079.43 446837.94 493928.89 0.032798185 5684.2486 -0.043822112 -12.199013 493079.43 446837.94 493928.89 0.032798185 5684.2486 -0.043822112 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25780 ave 25780 max 25780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25780 Ave neighs/atom = 1289 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0855562e-06 -4.0436032e-06 -4.0861913e-06) to (6.9891587 6.987414 6.9874141) with tilt (3.2961034e-13 1.6123196e-08 -1.6377869e-12) triclinic box = (-4.0855562e-06 -4.0446128e-06 -4.0861913e-06) to (6.9891587 6.9891587 6.9874141) with tilt (3.2961034e-13 1.6123196e-08 -1.6377869e-12) triclinic box = (-4.0855562e-06 -4.0446128e-06 -4.0872116e-06) to (6.9891587 6.9891587 6.9891587) with tilt (3.2961034e-13 1.6123196e-08 -1.6377869e-12) triclinic box = (-4.0855562e-06 -4.0446128e-06 -4.0872116e-06) to (6.9891587 6.9891587 6.9891587) with tilt (3.2969264e-13 1.6123196e-08 -1.6377869e-12) triclinic box = (-4.0855562e-06 -4.0446128e-06 -4.0872116e-06) to (6.9891587 6.9891587 6.9891587) with tilt (3.2969264e-13 1.6127222e-08 -1.6377869e-12) triclinic box = (-4.0855562e-06 -4.0446128e-06 -4.0872116e-06) to (6.9891587 6.9891587 6.9891587) with tilt (3.2969264e-13 1.6127222e-08 -1.6381959e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18108583 estimated absolute RMS force accuracy = 1.5717855e-05 estimated relative force accuracy = 1.0915447e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.034231679 -12.197973 491960.24 445754.23 492808.28 0.040567586 5742.162 -0.033326013 -12.197973 491960.24 445754.23 492808.28 0.040567586 5742.162 -0.033326013 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25772 ave 25772 max 25772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25772 Ave neighs/atom = 1288.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0865761e-06 -4.0446128e-06 -4.0872116e-06) to (6.9909034 6.9891587 6.9891587) with tilt (3.2969264e-13 1.6127222e-08 -1.6381959e-12) triclinic box = (-4.0865761e-06 -4.0456225e-06 -4.0872116e-06) to (6.9909034 6.9909034 6.9891587) with tilt (3.2969264e-13 1.6127222e-08 -1.6381959e-12) triclinic box = (-4.0865761e-06 -4.0456225e-06 -4.0882319e-06) to (6.9909034 6.9909034 6.9909034) with tilt (3.2969264e-13 1.6127222e-08 -1.6381959e-12) triclinic box = (-4.0865761e-06 -4.0456225e-06 -4.0882319e-06) to (6.9909034 6.9909034 6.9909034) with tilt (3.2977494e-13 1.6127222e-08 -1.6381959e-12) triclinic box = (-4.0865761e-06 -4.0456225e-06 -4.0882319e-06) to (6.9909034 6.9909034 6.9909034) with tilt (3.2977494e-13 1.6131248e-08 -1.6381959e-12) triclinic box = (-4.0865761e-06 -4.0456225e-06 -4.0882319e-06) to (6.9909034 6.9909034 6.9909034) with tilt (3.2977494e-13 1.6131248e-08 -1.6386048e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18108325 estimated absolute RMS force accuracy = 1.571691e-05 estimated relative force accuracy = 1.091479e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.03954835 -12.196936 490843.6 444673.41 491689.96 0.020594058 5799.219 -0.038025604 -12.196936 490843.6 444673.41 491689.96 0.020594058 5799.219 -0.038025604 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25772 ave 25772 max 25772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25772 Ave neighs/atom = 1288.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0875959e-06 -4.0456225e-06 -4.0882319e-06) to (6.9926481 6.9909034 6.9909034) with tilt (3.2977494e-13 1.6131248e-08 -1.6386048e-12) triclinic box = (-4.0875959e-06 -4.0466321e-06 -4.0882319e-06) to (6.9926481 6.992648 6.9909034) with tilt (3.2977494e-13 1.6131248e-08 -1.6386048e-12) triclinic box = (-4.0875959e-06 -4.0466321e-06 -4.0892522e-06) to (6.9926481 6.992648 6.9926481) with tilt (3.2977494e-13 1.6131248e-08 -1.6386048e-12) triclinic box = (-4.0875959e-06 -4.0466321e-06 -4.0892522e-06) to (6.9926481 6.992648 6.9926481) with tilt (3.2985724e-13 1.6131248e-08 -1.6386048e-12) triclinic box = (-4.0875959e-06 -4.0466321e-06 -4.0892522e-06) to (6.9926481 6.992648 6.9926481) with tilt (3.2985724e-13 1.6135274e-08 -1.6386048e-12) triclinic box = (-4.0875959e-06 -4.0466321e-06 -4.0892522e-06) to (6.9926481 6.992648 6.9926481) with tilt (3.2985724e-13 1.6135274e-08 -1.6390138e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18108066 estimated absolute RMS force accuracy = 1.5715966e-05 estimated relative force accuracy = 1.0914134e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.044852757 -12.195896 489728.97 443592.82 490572.44 0.065566968 5857.0076 -0.036685905 -12.195896 489728.97 443592.82 490572.44 0.065566968 5857.0076 -0.036685905 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25768 ave 25768 max 25768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25768 Ave neighs/atom = 1288.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0886158e-06 -4.0466321e-06 -4.0892522e-06) to (6.9943928 6.992648 6.9926481) with tilt (3.2985724e-13 1.6135274e-08 -1.6390138e-12) triclinic box = (-4.0886158e-06 -4.0476417e-06 -4.0892522e-06) to (6.9943928 6.9943927 6.9926481) with tilt (3.2985724e-13 1.6135274e-08 -1.6390138e-12) triclinic box = (-4.0886158e-06 -4.0476417e-06 -4.0902724e-06) to (6.9943928 6.9943927 6.9943928) with tilt (3.2985724e-13 1.6135274e-08 -1.6390138e-12) triclinic box = (-4.0886158e-06 -4.0476417e-06 -4.0902724e-06) to (6.9943928 6.9943927 6.9943928) with tilt (3.2993954e-13 1.6135274e-08 -1.6390138e-12) triclinic box = (-4.0886158e-06 -4.0476417e-06 -4.0902724e-06) to (6.9943928 6.9943927 6.9943928) with tilt (3.2993954e-13 1.61393e-08 -1.6390138e-12) triclinic box = (-4.0886158e-06 -4.0476417e-06 -4.0902724e-06) to (6.9943928 6.9943927 6.9943928) with tilt (3.2993954e-13 1.61393e-08 -1.6394227e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18107808 estimated absolute RMS force accuracy = 1.5715022e-05 estimated relative force accuracy = 1.0913479e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.050131679 -12.194855 488617.24 442516.39 489458.46 0.01902557 5913.9381 -0.031557031 -12.194855 488617.24 442516.39 489458.46 0.01902557 5913.9381 -0.031557031 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25760 ave 25760 max 25760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25760 Ave neighs/atom = 1288 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0896356e-06 -4.0476417e-06 -4.0902724e-06) to (6.9961374 6.9943927 6.9943928) with tilt (3.2993954e-13 1.61393e-08 -1.6394227e-12) triclinic box = (-4.0896356e-06 -4.0486514e-06 -4.0902724e-06) to (6.9961374 6.9961374 6.9943928) with tilt (3.2993954e-13 1.61393e-08 -1.6394227e-12) triclinic box = (-4.0896356e-06 -4.0486514e-06 -4.0912927e-06) to (6.9961374 6.9961374 6.9961374) with tilt (3.2993954e-13 1.61393e-08 -1.6394227e-12) triclinic box = (-4.0896356e-06 -4.0486514e-06 -4.0912927e-06) to (6.9961374 6.9961374 6.9961374) with tilt (3.3002184e-13 1.61393e-08 -1.6394227e-12) triclinic box = (-4.0896356e-06 -4.0486514e-06 -4.0912927e-06) to (6.9961374 6.9961374 6.9961374) with tilt (3.3002184e-13 1.6143325e-08 -1.6394227e-12) triclinic box = (-4.0896356e-06 -4.0486514e-06 -4.0912927e-06) to (6.9961374 6.9961374 6.9961374) with tilt (3.3002184e-13 1.6143325e-08 -1.6398316e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1810755 estimated absolute RMS force accuracy = 1.5714079e-05 estimated relative force accuracy = 1.0912824e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.055399174 -12.193812 487508.28 441440.94 488346.5 0.032228463 5971.3236 -0.052652228 -12.193812 487508.28 441440.94 488346.5 0.032228463 5971.3236 -0.052652228 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25760 ave 25760 max 25760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25760 Ave neighs/atom = 1288 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0906555e-06 -4.0486514e-06 -4.0912927e-06) to (6.9978821 6.9961374 6.9961374) with tilt (3.3002184e-13 1.6143325e-08 -1.6398316e-12) triclinic box = (-4.0906555e-06 -4.049661e-06 -4.0912927e-06) to (6.9978821 6.9978821 6.9961374) with tilt (3.3002184e-13 1.6143325e-08 -1.6398316e-12) triclinic box = (-4.0906555e-06 -4.049661e-06 -4.092313e-06) to (6.9978821 6.9978821 6.9978821) with tilt (3.3002184e-13 1.6143325e-08 -1.6398316e-12) triclinic box = (-4.0906555e-06 -4.049661e-06 -4.092313e-06) to (6.9978821 6.9978821 6.9978821) with tilt (3.3010414e-13 1.6143325e-08 -1.6398316e-12) triclinic box = (-4.0906555e-06 -4.049661e-06 -4.092313e-06) to (6.9978821 6.9978821 6.9978821) with tilt (3.3010414e-13 1.6147351e-08 -1.6398316e-12) triclinic box = (-4.0906555e-06 -4.049661e-06 -4.092313e-06) to (6.9978821 6.9978821 6.9978821) with tilt (3.3010414e-13 1.6147351e-08 -1.6402406e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18107291 estimated absolute RMS force accuracy = 1.5713138e-05 estimated relative force accuracy = 1.091217e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.060659519 -12.192762 486401.31 440369.31 487236.87 0.028668131 6027.593 -0.045951696 -12.192762 486401.31 440369.31 487236.87 0.028668131 6027.593 -0.045951696 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25752 ave 25752 max 25752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25752 Ave neighs/atom = 1287.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0916754e-06 -4.049661e-06 -4.092313e-06) to (6.9996268 6.9978821 6.9978821) with tilt (3.3010414e-13 1.6147351e-08 -1.6402406e-12) triclinic box = (-4.0916754e-06 -4.0506707e-06 -4.092313e-06) to (6.9996268 6.9996267 6.9978821) with tilt (3.3010414e-13 1.6147351e-08 -1.6402406e-12) triclinic box = (-4.0916754e-06 -4.0506707e-06 -4.0933332e-06) to (6.9996268 6.9996267 6.9996268) with tilt (3.3010414e-13 1.6147351e-08 -1.6402406e-12) triclinic box = (-4.0916754e-06 -4.0506707e-06 -4.0933332e-06) to (6.9996268 6.9996267 6.9996268) with tilt (3.3018644e-13 1.6147351e-08 -1.6402406e-12) triclinic box = (-4.0916754e-06 -4.0506707e-06 -4.0933332e-06) to (6.9996268 6.9996267 6.9996268) with tilt (3.3018644e-13 1.6151377e-08 -1.6402406e-12) triclinic box = (-4.0916754e-06 -4.0506707e-06 -4.0933332e-06) to (6.9996268 6.9996267 6.9996268) with tilt (3.3018644e-13 1.6151377e-08 -1.6406495e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18107033 estimated absolute RMS force accuracy = 1.5712197e-05 estimated relative force accuracy = 1.0911517e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.065894522 -12.191718 485294.31 439298.87 486128.58 0.029616969 6083.5355 -0.050128399 -12.191718 485294.31 439298.87 486128.58 0.029616969 6083.5355 -0.050128399 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25736 ave 25736 max 25736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25736 Ave neighs/atom = 1286.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0926952e-06 -4.0506707e-06 -4.0933332e-06) to (7.0013714 6.9996267 6.9996268) with tilt (3.3018644e-13 1.6151377e-08 -1.6406495e-12) triclinic box = (-4.0926952e-06 -4.0516803e-06 -4.0933332e-06) to (7.0013714 7.0013714 6.9996268) with tilt (3.3018644e-13 1.6151377e-08 -1.6406495e-12) triclinic box = (-4.0926952e-06 -4.0516803e-06 -4.0943535e-06) to (7.0013714 7.0013714 7.0013715) with tilt (3.3018644e-13 1.6151377e-08 -1.6406495e-12) triclinic box = (-4.0926952e-06 -4.0516803e-06 -4.0943535e-06) to (7.0013714 7.0013714 7.0013715) with tilt (3.3026874e-13 1.6151377e-08 -1.6406495e-12) triclinic box = (-4.0926952e-06 -4.0516803e-06 -4.0943535e-06) to (7.0013714 7.0013714 7.0013715) with tilt (3.3026874e-13 1.6155403e-08 -1.6406495e-12) triclinic box = (-4.0926952e-06 -4.0516803e-06 -4.0943535e-06) to (7.0013714 7.0013714 7.0013715) with tilt (3.3026874e-13 1.6155403e-08 -1.6410584e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18106775 estimated absolute RMS force accuracy = 1.5711257e-05 estimated relative force accuracy = 1.0910864e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.071124572 -12.190662 484193.41 438232.74 485025.24 0.038027867 6140.0073 -0.035448199 -12.190662 484193.41 438232.74 485025.24 0.038027867 6140.0073 -0.035448199 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25728 ave 25728 max 25728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25728 Ave neighs/atom = 1286.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0937151e-06 -4.0516803e-06 -4.0943535e-06) to (7.0031161 7.0013714 7.0013715) with tilt (3.3026874e-13 1.6155403e-08 -1.6410584e-12) triclinic box = (-4.0937151e-06 -4.0526899e-06 -4.0943535e-06) to (7.0031161 7.0031161 7.0013715) with tilt (3.3026874e-13 1.6155403e-08 -1.6410584e-12) triclinic box = (-4.0937151e-06 -4.0526899e-06 -4.0953738e-06) to (7.0031161 7.0031161 7.0031161) with tilt (3.3026874e-13 1.6155403e-08 -1.6410584e-12) triclinic box = (-4.0937151e-06 -4.0526899e-06 -4.0953738e-06) to (7.0031161 7.0031161 7.0031161) with tilt (3.3035104e-13 1.6155403e-08 -1.6410584e-12) triclinic box = (-4.0937151e-06 -4.0526899e-06 -4.0953738e-06) to (7.0031161 7.0031161 7.0031161) with tilt (3.3035104e-13 1.6159428e-08 -1.6410584e-12) triclinic box = (-4.0937151e-06 -4.0526899e-06 -4.0953738e-06) to (7.0031161 7.0031161 7.0031161) with tilt (3.3035104e-13 1.6159428e-08 -1.6414674e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18106517 estimated absolute RMS force accuracy = 1.5710318e-05 estimated relative force accuracy = 1.0910212e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.076339322 -12.189607 483093.66 437167.7 483922.89 0.031545007 6195.8836 -0.048206952 -12.189607 483093.66 437167.7 483922.89 0.031545007 6195.8836 -0.048206952 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25680 ave 25680 max 25680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25680 Ave neighs/atom = 1284 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0947349e-06 -4.0526899e-06 -4.0953738e-06) to (7.0048608 7.0031161 7.0031161) with tilt (3.3035104e-13 1.6159428e-08 -1.6414674e-12) triclinic box = (-4.0947349e-06 -4.0536996e-06 -4.0953738e-06) to (7.0048608 7.0048608 7.0031161) with tilt (3.3035104e-13 1.6159428e-08 -1.6414674e-12) triclinic box = (-4.0947349e-06 -4.0536996e-06 -4.0963941e-06) to (7.0048608 7.0048608 7.0048608) with tilt (3.3035104e-13 1.6159428e-08 -1.6414674e-12) triclinic box = (-4.0947349e-06 -4.0536996e-06 -4.0963941e-06) to (7.0048608 7.0048608 7.0048608) with tilt (3.3043334e-13 1.6159428e-08 -1.6414674e-12) triclinic box = (-4.0947349e-06 -4.0536996e-06 -4.0963941e-06) to (7.0048608 7.0048608 7.0048608) with tilt (3.3043334e-13 1.6163454e-08 -1.6414674e-12) triclinic box = (-4.0947349e-06 -4.0536996e-06 -4.0963941e-06) to (7.0048608 7.0048608 7.0048608) with tilt (3.3043334e-13 1.6163454e-08 -1.6418763e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18106259 estimated absolute RMS force accuracy = 1.5709379e-05 estimated relative force accuracy = 1.090956e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.081534212 -12.188559 481995.28 436104.7 482821.01 0.041078628 6251.1045 -0.038482313 -12.188559 481995.28 436104.7 482821.01 0.041078628 6251.1045 -0.038482313 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25664 ave 25664 max 25664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25664 Ave neighs/atom = 1283.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0957548e-06 -4.0536996e-06 -4.0963941e-06) to (7.0066055 7.0048608 7.0048608) with tilt (3.3043334e-13 1.6163454e-08 -1.6418763e-12) triclinic box = (-4.0957548e-06 -4.0547092e-06 -4.0963941e-06) to (7.0066055 7.0066054 7.0048608) with tilt (3.3043334e-13 1.6163454e-08 -1.6418763e-12) triclinic box = (-4.0957548e-06 -4.0547092e-06 -4.0974143e-06) to (7.0066055 7.0066054 7.0066055) with tilt (3.3043334e-13 1.6163454e-08 -1.6418763e-12) triclinic box = (-4.0957548e-06 -4.0547092e-06 -4.0974143e-06) to (7.0066055 7.0066054 7.0066055) with tilt (3.3051564e-13 1.6163454e-08 -1.6418763e-12) triclinic box = (-4.0957548e-06 -4.0547092e-06 -4.0974143e-06) to (7.0066055 7.0066054 7.0066055) with tilt (3.3051564e-13 1.616748e-08 -1.6418763e-12) triclinic box = (-4.0957548e-06 -4.0547092e-06 -4.0974143e-06) to (7.0066055 7.0066054 7.0066055) with tilt (3.3051564e-13 1.616748e-08 -1.6422852e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18106001 estimated absolute RMS force accuracy = 1.5708442e-05 estimated relative force accuracy = 1.0908909e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.086717726 -12.187495 480900.29 435045.33 481723.44 0.028262854 6306.8382 -0.035879933 -12.187495 480900.29 435045.33 481723.44 0.028262854 6306.8382 -0.035879933 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25640 ave 25640 max 25640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25640 Ave neighs/atom = 1282 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0967747e-06 -4.0547092e-06 -4.0974143e-06) to (7.0083501 7.0066054 7.0066055) with tilt (3.3051564e-13 1.616748e-08 -1.6422852e-12) triclinic box = (-4.0967747e-06 -4.0557188e-06 -4.0974143e-06) to (7.0083501 7.0083501 7.0066055) with tilt (3.3051564e-13 1.616748e-08 -1.6422852e-12) triclinic box = (-4.0967747e-06 -4.0557188e-06 -4.0984346e-06) to (7.0083501 7.0083501 7.0083501) with tilt (3.3051564e-13 1.616748e-08 -1.6422852e-12) triclinic box = (-4.0967747e-06 -4.0557188e-06 -4.0984346e-06) to (7.0083501 7.0083501 7.0083501) with tilt (3.3059794e-13 1.616748e-08 -1.6422852e-12) triclinic box = (-4.0967747e-06 -4.0557188e-06 -4.0984346e-06) to (7.0083501 7.0083501 7.0083501) with tilt (3.3059794e-13 1.6171506e-08 -1.6422852e-12) triclinic box = (-4.0967747e-06 -4.0557188e-06 -4.0984346e-06) to (7.0083501 7.0083501 7.0083501) with tilt (3.3059794e-13 1.6171506e-08 -1.6426942e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18105744 estimated absolute RMS force accuracy = 1.5707505e-05 estimated relative force accuracy = 1.0908259e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.091892733 -12.186438 479807.79 433987.16 480629.04 0.026050611 6362.4589 -0.040133363 -12.186438 479807.79 433987.16 480629.04 0.026050611 6362.4589 -0.040133363 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25624 ave 25624 max 25624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25624 Ave neighs/atom = 1281.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0977945e-06 -4.0557188e-06 -4.0984346e-06) to (7.0100948 7.0083501 7.0083501) with tilt (3.3059794e-13 1.6171506e-08 -1.6426942e-12) triclinic box = (-4.0977945e-06 -4.0567285e-06 -4.0984346e-06) to (7.0100948 7.0100948 7.0083501) with tilt (3.3059794e-13 1.6171506e-08 -1.6426942e-12) triclinic box = (-4.0977945e-06 -4.0567285e-06 -4.0994549e-06) to (7.0100948 7.0100948 7.0100948) with tilt (3.3059794e-13 1.6171506e-08 -1.6426942e-12) triclinic box = (-4.0977945e-06 -4.0567285e-06 -4.0994549e-06) to (7.0100948 7.0100948 7.0100948) with tilt (3.3068024e-13 1.6171506e-08 -1.6426942e-12) triclinic box = (-4.0977945e-06 -4.0567285e-06 -4.0994549e-06) to (7.0100948 7.0100948 7.0100948) with tilt (3.3068024e-13 1.6175531e-08 -1.6426942e-12) triclinic box = (-4.0977945e-06 -4.0567285e-06 -4.0994549e-06) to (7.0100948 7.0100948 7.0100948) with tilt (3.3068024e-13 1.6175531e-08 -1.6431031e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18105486 estimated absolute RMS force accuracy = 1.570657e-05 estimated relative force accuracy = 1.0907609e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.097048152 -12.185381 478716.97 432931.61 479536.44 0.037436323 6417.9839 -0.030930121 -12.185381 478716.97 432931.61 479536.44 0.037436323 6417.9839 -0.030930121 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25624 ave 25624 max 25624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25624 Ave neighs/atom = 1281.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0988144e-06 -4.0567285e-06 -4.0994549e-06) to (7.0118395 7.0100948 7.0100948) with tilt (3.3068024e-13 1.6175531e-08 -1.6431031e-12) triclinic box = (-4.0988144e-06 -4.0577381e-06 -4.0994549e-06) to (7.0118395 7.0118394 7.0100948) with tilt (3.3068024e-13 1.6175531e-08 -1.6431031e-12) triclinic box = (-4.0988144e-06 -4.0577381e-06 -4.1004752e-06) to (7.0118395 7.0118394 7.0118395) with tilt (3.3068024e-13 1.6175531e-08 -1.6431031e-12) triclinic box = (-4.0988144e-06 -4.0577381e-06 -4.1004752e-06) to (7.0118395 7.0118394 7.0118395) with tilt (3.3076254e-13 1.6175531e-08 -1.6431031e-12) triclinic box = (-4.0988144e-06 -4.0577381e-06 -4.1004752e-06) to (7.0118395 7.0118394 7.0118395) with tilt (3.3076254e-13 1.6179557e-08 -1.6431031e-12) triclinic box = (-4.0988144e-06 -4.0577381e-06 -4.1004752e-06) to (7.0118395 7.0118394 7.0118395) with tilt (3.3076254e-13 1.6179557e-08 -1.643512e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18105228 estimated absolute RMS force accuracy = 1.5705635e-05 estimated relative force accuracy = 1.090696e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.10219244 -12.184317 477628.35 431878.32 478445.58 0.024703965 6472.8437 -0.024583594 -12.184317 477628.35 431878.32 478445.58 0.024703965 6472.8437 -0.024583594 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25600 ave 25600 max 25600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25600 Ave neighs/atom = 1280 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0998342e-06 -4.0577381e-06 -4.1004752e-06) to (7.0135842 7.0118394 7.0118395) with tilt (3.3076254e-13 1.6179557e-08 -1.643512e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1004752e-06) to (7.0135842 7.0135841 7.0118395) with tilt (3.3076254e-13 1.6179557e-08 -1.643512e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3076254e-13 1.6179557e-08 -1.643512e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6179557e-08 -1.643512e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6183583e-08 -1.643512e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6183583e-08 -1.643921e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1810497 estimated absolute RMS force accuracy = 1.5704701e-05 estimated relative force accuracy = 1.0906311e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0.10731856 -12.183239 476543.71 430829.07 477358.5 0.031116706 6527.3991 -0.047585305 -12.183239 476543.71 430829.07 477358.5 0.031116706 6527.3991 -0.047585305 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25576 ave 25576 max 25576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25576 Ave neighs/atom = 1278.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 461577.09362891310593 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6183583e-08 -1.643921e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6183583e-08 -1.643921e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6183583e-08 -1.643921e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6183583e-08 -1.643921e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6183583e-08 -1.643921e-12) triclinic box = (-4.0998342e-06 -4.0587478e-06 -4.1014954e-06) to (7.0135842 7.0135841 7.0135842) with tilt (3.3084484e-13 1.6183583e-08 -1.643921e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1810497 estimated absolute RMS force accuracy = 1.5704701e-05 estimated relative force accuracy = 1.0906311e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2887 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2887 0 -12.183239 476543.71 430829.07 477358.5 0.031116706 6527.3991 -0.047585305 -12.183239 476543.71 430829.07 477358.5 0.031116706 6527.3991 -0.047585305 2889 0 -12.18324 476543.61 430828.86 477358.39 0.052132168 6527.4643 -0.056539173 -12.18324 476543.61 430828.86 477358.39 0.052132168 6527.4643 -0.056539173 Loop time of 0.0288734 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.1832392895906 -12.1832398749296 -12.1832398749296 Force two-norm initial, final = 172.34992 172.34988 Force max component initial, final = 102.79099 102.79097 Final line search alpha, max atom move = 7.4222417e-12 7.6293945e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024663 | 0.024663 | 0.024663 | 0.0 | 85.42 Bond | 8.716e-06 | 8.716e-06 | 8.716e-06 | 0.0 | 0.03 Kspace | 0.00014915 | 0.00014915 | 0.00014915 | 0.0 | 0.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 5.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.697e-06 | 5.697e-06 | 5.697e-06 | 0.0 | 0.02 Other | | 0.002345 | | | 8.12 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25576 ave 25576 max 25576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25576 Ave neighs/atom = 1278.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1810497 estimated absolute RMS force accuracy = 1.5704701e-05 estimated relative force accuracy = 1.0906311e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2889 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2889 0.10731939 -12.18324 476543.53 430828.86 477358.35 0.052119092 6527.4257 -0.056551788 -12.18324 476543.53 430828.86 477358.35 0.052119092 6527.4257 -0.056551788 2928 0.0029529143 -12.183577 481842.42 432271.48 482643.7 0.021814268 5577.8499 -0.031705176 -12.183577 481842.42 432271.48 482643.7 0.021814268 5577.8499 -0.031705176 Loop time of 0.0332772 on 1 procs for 39 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.18323987493 -12.183575885915 -12.1835771978902 Force two-norm initial, final = 0.42950436 0.0095407191 Force max component initial, final = 0.10731939 0.0029529143 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030696 | 0.030696 | 0.030696 | 0.0 | 92.24 Bond | 9.221e-06 | 9.221e-06 | 9.221e-06 | 0.0 | 0.03 Kspace | 0.00019184 | 0.00019184 | 0.00019184 | 0.0 | 0.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021856 | 0.0021856 | 0.0021856 | 0.0 | 6.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001943 | | | 0.58 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25576 ave 25576 max 25576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25576 Ave neighs/atom = 1278.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 73 =========================== Changing box ... triclinic box = (-4.1643767e-06 -4.1360177e-06 -4.1871105e-06) to (6.9785163 7.0135842 7.0135842) with tilt (3.4200182e-13 1.852497e-08 -1.6609945e-12) triclinic box = (-4.1643767e-06 -4.1153376e-06 -4.1871105e-06) to (6.9785163 6.9785163 7.0135842) with tilt (3.4200182e-13 1.852497e-08 -1.6609945e-12) triclinic box = (-4.1643767e-06 -4.1153376e-06 -4.166175e-06) to (6.9785163 6.9785163 6.9785163) with tilt (3.4200182e-13 1.852497e-08 -1.6609945e-12) triclinic box = (-4.1643767e-06 -4.1153376e-06 -4.166175e-06) to (6.9785163 6.9785163 6.9785163) with tilt (3.4029181e-13 1.852497e-08 -1.6609945e-12) triclinic box = (-4.1643767e-06 -4.1153376e-06 -4.166175e-06) to (6.9785163 6.9785163 6.9785163) with tilt (3.4029181e-13 1.8432346e-08 -1.6609945e-12) triclinic box = (-4.1643767e-06 -4.1153376e-06 -4.166175e-06) to (6.9785163 6.9785163 6.9785163) with tilt (3.4029181e-13 1.8432346e-08 -1.6526896e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18110161 estimated absolute RMS force accuracy = 1.5723641e-05 estimated relative force accuracy = 1.0919464e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.11089528 -12.203925 504335.22 453913.32 505181.82 0.021792125 4423.2682 -0.039548285 -12.203925 504335.22 453913.32 505181.82 0.021792125 4423.2682 -0.039548285 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25836 ave 25836 max 25836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25836 Ave neighs/atom = 1291.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.165423e-06 -4.1153376e-06 -4.166175e-06) to (6.9802697 6.9785163 6.9785163) with tilt (3.4029181e-13 1.8432346e-08 -1.6526896e-12) triclinic box = (-4.165423e-06 -4.1163716e-06 -4.166175e-06) to (6.9802697 6.9802697 6.9785163) with tilt (3.4029181e-13 1.8432346e-08 -1.6526896e-12) triclinic box = (-4.165423e-06 -4.1163716e-06 -4.1672217e-06) to (6.9802697 6.9802697 6.9802697) with tilt (3.4029181e-13 1.8432346e-08 -1.6526896e-12) triclinic box = (-4.165423e-06 -4.1163716e-06 -4.1672217e-06) to (6.9802697 6.9802697 6.9802697) with tilt (3.4037731e-13 1.8432346e-08 -1.6526896e-12) triclinic box = (-4.165423e-06 -4.1163716e-06 -4.1672217e-06) to (6.9802697 6.9802697 6.9802697) with tilt (3.4037731e-13 1.8436977e-08 -1.6526896e-12) triclinic box = (-4.165423e-06 -4.1163716e-06 -4.1672217e-06) to (6.9802697 6.9802697 6.9802697) with tilt (3.4037731e-13 1.8436977e-08 -1.6531048e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18109901 estimated absolute RMS force accuracy = 1.5722686e-05 estimated relative force accuracy = 1.0918801e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.10526626 -12.202941 503187.22 452807.79 504030.82 0.036208433 4482.962 -0.032508821 -12.202941 503187.22 452807.79 504030.82 0.036208433 4482.962 -0.032508821 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25820 ave 25820 max 25820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25820 Ave neighs/atom = 1291 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1664693e-06 -4.1163716e-06 -4.1672217e-06) to (6.9820231 6.9802697 6.9802697) with tilt (3.4037731e-13 1.8436977e-08 -1.6531048e-12) triclinic box = (-4.1664693e-06 -4.1174056e-06 -4.1672217e-06) to (6.9820231 6.9820231 6.9802697) with tilt (3.4037731e-13 1.8436977e-08 -1.6531048e-12) triclinic box = (-4.1664693e-06 -4.1174056e-06 -4.1682685e-06) to (6.9820231 6.9820231 6.9820231) with tilt (3.4037731e-13 1.8436977e-08 -1.6531048e-12) triclinic box = (-4.1664693e-06 -4.1174056e-06 -4.1682685e-06) to (6.9820231 6.9820231 6.9820231) with tilt (3.4046281e-13 1.8436977e-08 -1.6531048e-12) triclinic box = (-4.1664693e-06 -4.1174056e-06 -4.1682685e-06) to (6.9820231 6.9820231 6.9820231) with tilt (3.4046281e-13 1.8441608e-08 -1.6531048e-12) triclinic box = (-4.1664693e-06 -4.1174056e-06 -4.1682685e-06) to (6.9820231 6.9820231 6.9820231) with tilt (3.4046281e-13 1.8441608e-08 -1.65352e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18109641 estimated absolute RMS force accuracy = 1.5721731e-05 estimated relative force accuracy = 1.0918138e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.099660441 -12.20195 502041.19 451703.74 502883.24 0.028627438 4542.199 -0.035438095 -12.20195 502041.19 451703.74 502883.24 0.028627438 4542.199 -0.035438095 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25804 ave 25804 max 25804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25804 Ave neighs/atom = 1290.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1675156e-06 -4.1174056e-06 -4.1682685e-06) to (6.9837765 6.9820231 6.9820231) with tilt (3.4046281e-13 1.8441608e-08 -1.65352e-12) triclinic box = (-4.1675156e-06 -4.1184396e-06 -4.1682685e-06) to (6.9837765 6.9837765 6.9820231) with tilt (3.4046281e-13 1.8441608e-08 -1.65352e-12) triclinic box = (-4.1675156e-06 -4.1184396e-06 -4.1693153e-06) to (6.9837765 6.9837765 6.9837765) with tilt (3.4046281e-13 1.8441608e-08 -1.65352e-12) triclinic box = (-4.1675156e-06 -4.1184396e-06 -4.1693153e-06) to (6.9837765 6.9837765 6.9837765) with tilt (3.4054831e-13 1.8441608e-08 -1.65352e-12) triclinic box = (-4.1675156e-06 -4.1184396e-06 -4.1693153e-06) to (6.9837765 6.9837765 6.9837765) with tilt (3.4054831e-13 1.8446239e-08 -1.65352e-12) triclinic box = (-4.1675156e-06 -4.1184396e-06 -4.1693153e-06) to (6.9837765 6.9837765 6.9837765) with tilt (3.4054831e-13 1.8446239e-08 -1.6539353e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18109381 estimated absolute RMS force accuracy = 1.5720777e-05 estimated relative force accuracy = 1.0917476e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.094067352 -12.200932 500899.29 450604.84 501739.06 0.028724508 4601.2376 -0.012600059 -12.200932 500899.29 450604.84 501739.06 0.028724508 4601.2376 -0.012600059 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25788 ave 25788 max 25788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25788 Ave neighs/atom = 1289.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.168562e-06 -4.1184396e-06 -4.1693153e-06) to (6.9855299 6.9837765 6.9837765) with tilt (3.4054831e-13 1.8446239e-08 -1.6539353e-12) triclinic box = (-4.168562e-06 -4.1194737e-06 -4.1693153e-06) to (6.9855299 6.9855299 6.9837765) with tilt (3.4054831e-13 1.8446239e-08 -1.6539353e-12) triclinic box = (-4.168562e-06 -4.1194737e-06 -4.1703621e-06) to (6.9855299 6.9855299 6.9855299) with tilt (3.4054831e-13 1.8446239e-08 -1.6539353e-12) triclinic box = (-4.168562e-06 -4.1194737e-06 -4.1703621e-06) to (6.9855299 6.9855299 6.9855299) with tilt (3.4063382e-13 1.8446239e-08 -1.6539353e-12) triclinic box = (-4.168562e-06 -4.1194737e-06 -4.1703621e-06) to (6.9855299 6.9855299 6.9855299) with tilt (3.4063382e-13 1.8450871e-08 -1.6539353e-12) triclinic box = (-4.168562e-06 -4.1194737e-06 -4.1703621e-06) to (6.9855299 6.9855299 6.9855299) with tilt (3.4063382e-13 1.8450871e-08 -1.6543505e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18109121 estimated absolute RMS force accuracy = 1.5719825e-05 estimated relative force accuracy = 1.0916814e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.088479331 -12.199936 499758.17 449506.96 500596.12 0.034791944 4660.537 -0.02399671 -12.199936 499758.17 449506.96 500596.12 0.034791944 4660.537 -0.02399671 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25772 ave 25772 max 25772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25772 Ave neighs/atom = 1288.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1696083e-06 -4.1194737e-06 -4.1703621e-06) to (6.9872833 6.9855299 6.9855299) with tilt (3.4063382e-13 1.8450871e-08 -1.6543505e-12) triclinic box = (-4.1696083e-06 -4.1205077e-06 -4.1703621e-06) to (6.9872833 6.9872833 6.9855299) with tilt (3.4063382e-13 1.8450871e-08 -1.6543505e-12) triclinic box = (-4.1696083e-06 -4.1205077e-06 -4.1714089e-06) to (6.9872833 6.9872833 6.9872833) with tilt (3.4063382e-13 1.8450871e-08 -1.6543505e-12) triclinic box = (-4.1696083e-06 -4.1205077e-06 -4.1714089e-06) to (6.9872833 6.9872833 6.9872833) with tilt (3.4071932e-13 1.8450871e-08 -1.6543505e-12) triclinic box = (-4.1696083e-06 -4.1205077e-06 -4.1714089e-06) to (6.9872833 6.9872833 6.9872833) with tilt (3.4071932e-13 1.8455502e-08 -1.6543505e-12) triclinic box = (-4.1696083e-06 -4.1205077e-06 -4.1714089e-06) to (6.9872833 6.9872833 6.9872833) with tilt (3.4071932e-13 1.8455502e-08 -1.6547658e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18108861 estimated absolute RMS force accuracy = 1.5718873e-05 estimated relative force accuracy = 1.0916153e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.082919662 -12.198938 498619.72 448410.51 499455.53 0.036498672 4719.4432 -0.035582502 -12.198938 498619.72 448410.51 499455.53 0.036498672 4719.4432 -0.035582502 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25772 ave 25772 max 25772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25772 Ave neighs/atom = 1288.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1706546e-06 -4.1205077e-06 -4.1714089e-06) to (6.9890367 6.9872833 6.9872833) with tilt (3.4071932e-13 1.8455502e-08 -1.6547658e-12) triclinic box = (-4.1706546e-06 -4.1215417e-06 -4.1714089e-06) to (6.9890367 6.9890366 6.9872833) with tilt (3.4071932e-13 1.8455502e-08 -1.6547658e-12) triclinic box = (-4.1706546e-06 -4.1215417e-06 -4.1724556e-06) to (6.9890367 6.9890366 6.9890367) with tilt (3.4071932e-13 1.8455502e-08 -1.6547658e-12) triclinic box = (-4.1706546e-06 -4.1215417e-06 -4.1724556e-06) to (6.9890367 6.9890366 6.9890367) with tilt (3.4080482e-13 1.8455502e-08 -1.6547658e-12) triclinic box = (-4.1706546e-06 -4.1215417e-06 -4.1724556e-06) to (6.9890367 6.9890366 6.9890367) with tilt (3.4080482e-13 1.8460133e-08 -1.6547658e-12) triclinic box = (-4.1706546e-06 -4.1215417e-06 -4.1724556e-06) to (6.9890367 6.9890366 6.9890367) with tilt (3.4080482e-13 1.8460133e-08 -1.655181e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18108601 estimated absolute RMS force accuracy = 1.5717922e-05 estimated relative force accuracy = 1.0915492e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.077369286 -12.197919 497485.12 447318.07 498318.89 0.021809108 4778.2809 -0.013727496 -12.197919 497485.12 447318.07 498318.89 0.021809108 4778.2809 -0.013727496 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25768 ave 25768 max 25768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25768 Ave neighs/atom = 1288.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1717009e-06 -4.1215417e-06 -4.1724556e-06) to (6.9907901 6.9890366 6.9890367) with tilt (3.4080482e-13 1.8460133e-08 -1.655181e-12) triclinic box = (-4.1717009e-06 -4.1225757e-06 -4.1724556e-06) to (6.9907901 6.99079 6.9890367) with tilt (3.4080482e-13 1.8460133e-08 -1.655181e-12) triclinic box = (-4.1717009e-06 -4.1225757e-06 -4.1735024e-06) to (6.9907901 6.99079 6.9907901) with tilt (3.4080482e-13 1.8460133e-08 -1.655181e-12) triclinic box = (-4.1717009e-06 -4.1225757e-06 -4.1735024e-06) to (6.9907901 6.99079 6.9907901) with tilt (3.4089032e-13 1.8460133e-08 -1.655181e-12) triclinic box = (-4.1717009e-06 -4.1225757e-06 -4.1735024e-06) to (6.9907901 6.99079 6.9907901) with tilt (3.4089032e-13 1.8464764e-08 -1.655181e-12) triclinic box = (-4.1717009e-06 -4.1225757e-06 -4.1735024e-06) to (6.9907901 6.99079 6.9907901) with tilt (3.4089032e-13 1.8464764e-08 -1.6555963e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18108341 estimated absolute RMS force accuracy = 1.5716971e-05 estimated relative force accuracy = 1.0914833e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.07182948 -12.19691 496352 446228.49 497182.89 0.023873173 4836.5739 -0.038459111 -12.19691 496352 446228.49 497182.89 0.023873173 4836.5739 -0.038459111 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25768 ave 25768 max 25768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25768 Ave neighs/atom = 1288.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1727473e-06 -4.1225757e-06 -4.1735024e-06) to (6.9925435 6.99079 6.9907901) with tilt (3.4089032e-13 1.8464764e-08 -1.6555963e-12) triclinic box = (-4.1727473e-06 -4.1236097e-06 -4.1735024e-06) to (6.9925435 6.9925434 6.9907901) with tilt (3.4089032e-13 1.8464764e-08 -1.6555963e-12) triclinic box = (-4.1727473e-06 -4.1236097e-06 -4.1745492e-06) to (6.9925435 6.9925434 6.9925435) with tilt (3.4089032e-13 1.8464764e-08 -1.6555963e-12) triclinic box = (-4.1727473e-06 -4.1236097e-06 -4.1745492e-06) to (6.9925435 6.9925434 6.9925435) with tilt (3.4097582e-13 1.8464764e-08 -1.6555963e-12) triclinic box = (-4.1727473e-06 -4.1236097e-06 -4.1745492e-06) to (6.9925435 6.9925434 6.9925435) with tilt (3.4097582e-13 1.8469396e-08 -1.6555963e-12) triclinic box = (-4.1727473e-06 -4.1236097e-06 -4.1745492e-06) to (6.9925435 6.9925434 6.9925435) with tilt (3.4097582e-13 1.8469396e-08 -1.6560115e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18108082 estimated absolute RMS force accuracy = 1.5716022e-05 estimated relative force accuracy = 1.0914173e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.066312255 -12.195897 495222.22 445140.6 496050.53 0.036975759 4894.9434 -0.02324588 -12.195897 495222.22 445140.6 496050.53 0.036975759 4894.9434 -0.02324588 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25768 ave 25768 max 25768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25768 Ave neighs/atom = 1288.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1737936e-06 -4.1236097e-06 -4.1745492e-06) to (6.9942969 6.9925434 6.9925435) with tilt (3.4097582e-13 1.8469396e-08 -1.6560115e-12) triclinic box = (-4.1737936e-06 -4.1246437e-06 -4.1745492e-06) to (6.9942969 6.9942968 6.9925435) with tilt (3.4097582e-13 1.8469396e-08 -1.6560115e-12) triclinic box = (-4.1737936e-06 -4.1246437e-06 -4.175596e-06) to (6.9942969 6.9942968 6.9942969) with tilt (3.4097582e-13 1.8469396e-08 -1.6560115e-12) triclinic box = (-4.1737936e-06 -4.1246437e-06 -4.175596e-06) to (6.9942969 6.9942968 6.9942969) with tilt (3.4106132e-13 1.8469396e-08 -1.6560115e-12) triclinic box = (-4.1737936e-06 -4.1246437e-06 -4.175596e-06) to (6.9942969 6.9942968 6.9942969) with tilt (3.4106132e-13 1.8474027e-08 -1.6560115e-12) triclinic box = (-4.1737936e-06 -4.1246437e-06 -4.175596e-06) to (6.9942969 6.9942968 6.9942969) with tilt (3.4106132e-13 1.8474027e-08 -1.6564268e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18107822 estimated absolute RMS force accuracy = 1.5715074e-05 estimated relative force accuracy = 1.0913515e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.060805163 -12.194884 494094.29 444054.78 494919.67 0.051341682 4952.7572 -0.043835596 -12.194884 494094.29 444054.78 494919.67 0.051341682 4952.7572 -0.043835596 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25760 ave 25760 max 25760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25760 Ave neighs/atom = 1288 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1748399e-06 -4.1246437e-06 -4.175596e-06) to (6.9960503 6.9942968 6.9942969) with tilt (3.4106132e-13 1.8474027e-08 -1.6564268e-12) triclinic box = (-4.1748399e-06 -4.1256777e-06 -4.175596e-06) to (6.9960503 6.9960502 6.9942969) with tilt (3.4106132e-13 1.8474027e-08 -1.6564268e-12) triclinic box = (-4.1748399e-06 -4.1256777e-06 -4.1766427e-06) to (6.9960503 6.9960502 6.9960503) with tilt (3.4106132e-13 1.8474027e-08 -1.6564268e-12) triclinic box = (-4.1748399e-06 -4.1256777e-06 -4.1766427e-06) to (6.9960503 6.9960502 6.9960503) with tilt (3.4114682e-13 1.8474027e-08 -1.6564268e-12) triclinic box = (-4.1748399e-06 -4.1256777e-06 -4.1766427e-06) to (6.9960503 6.9960502 6.9960503) with tilt (3.4114682e-13 1.8478658e-08 -1.6564268e-12) triclinic box = (-4.1748399e-06 -4.1256777e-06 -4.1766427e-06) to (6.9960503 6.9960502 6.9960503) with tilt (3.4114682e-13 1.8478658e-08 -1.656842e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18107563 estimated absolute RMS force accuracy = 1.5714126e-05 estimated relative force accuracy = 1.0912857e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.055310214 -12.193871 492966.07 442970.72 493791.3 0.027155674 5010.1568 -0.029790549 -12.193871 492966.07 442970.72 493791.3 0.027155674 5010.1568 -0.029790549 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25760 ave 25760 max 25760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25760 Ave neighs/atom = 1288 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1758863e-06 -4.1256777e-06 -4.1766427e-06) to (6.9978037 6.9960502 6.9960503) with tilt (3.4114682e-13 1.8478658e-08 -1.656842e-12) triclinic box = (-4.1758863e-06 -4.1267117e-06 -4.1766427e-06) to (6.9978037 6.9978036 6.9960503) with tilt (3.4114682e-13 1.8478658e-08 -1.656842e-12) triclinic box = (-4.1758863e-06 -4.1267117e-06 -4.1776895e-06) to (6.9978037 6.9978036 6.9978037) with tilt (3.4114682e-13 1.8478658e-08 -1.656842e-12) triclinic box = (-4.1758863e-06 -4.1267117e-06 -4.1776895e-06) to (6.9978037 6.9978036 6.9978037) with tilt (3.4123232e-13 1.8478658e-08 -1.656842e-12) triclinic box = (-4.1758863e-06 -4.1267117e-06 -4.1776895e-06) to (6.9978037 6.9978036 6.9978037) with tilt (3.4123232e-13 1.8483289e-08 -1.656842e-12) triclinic box = (-4.1758863e-06 -4.1267117e-06 -4.1776895e-06) to (6.9978037 6.9978036 6.9978037) with tilt (3.4123232e-13 1.8483289e-08 -1.6572573e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18107303 estimated absolute RMS force accuracy = 1.571318e-05 estimated relative force accuracy = 1.09122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.049841176 -12.192843 491843.21 441890.09 492666.54 0.023701784 5067.872 -0.0308818 -12.192843 491843.21 441890.09 492666.54 0.023701784 5067.872 -0.0308818 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25752 ave 25752 max 25752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25752 Ave neighs/atom = 1287.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1769326e-06 -4.1267117e-06 -4.1776895e-06) to (6.9995571 6.9978036 6.9978037) with tilt (3.4123232e-13 1.8483289e-08 -1.6572573e-12) triclinic box = (-4.1769326e-06 -4.1277457e-06 -4.1776895e-06) to (6.9995571 6.999557 6.9978037) with tilt (3.4123232e-13 1.8483289e-08 -1.6572573e-12) triclinic box = (-4.1769326e-06 -4.1277457e-06 -4.1787363e-06) to (6.9995571 6.999557 6.9995571) with tilt (3.4123232e-13 1.8483289e-08 -1.6572573e-12) triclinic box = (-4.1769326e-06 -4.1277457e-06 -4.1787363e-06) to (6.9995571 6.999557 6.9995571) with tilt (3.4131782e-13 1.8483289e-08 -1.6572573e-12) triclinic box = (-4.1769326e-06 -4.1277457e-06 -4.1787363e-06) to (6.9995571 6.999557 6.9995571) with tilt (3.4131782e-13 1.848792e-08 -1.6572573e-12) triclinic box = (-4.1769326e-06 -4.1277457e-06 -4.1787363e-06) to (6.9995571 6.999557 6.9995571) with tilt (3.4131782e-13 1.848792e-08 -1.6576725e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18107044 estimated absolute RMS force accuracy = 1.5712234e-05 estimated relative force accuracy = 1.0911543e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.044372377 -12.191831 490722.44 440810.27 491541.75 0.030062527 5125.4757 -0.033412981 -12.191831 490722.44 440810.27 491541.75 0.030062527 5125.4757 -0.033412981 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25736 ave 25736 max 25736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25736 Ave neighs/atom = 1286.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1779789e-06 -4.1277457e-06 -4.1787363e-06) to (7.0013105 6.999557 6.9995571) with tilt (3.4131782e-13 1.848792e-08 -1.6576725e-12) triclinic box = (-4.1779789e-06 -4.1287797e-06 -4.1787363e-06) to (7.0013105 7.0013104 6.9995571) with tilt (3.4131782e-13 1.848792e-08 -1.6576725e-12) triclinic box = (-4.1779789e-06 -4.1287797e-06 -4.1797831e-06) to (7.0013105 7.0013104 7.0013105) with tilt (3.4131782e-13 1.848792e-08 -1.6576725e-12) triclinic box = (-4.1779789e-06 -4.1287797e-06 -4.1797831e-06) to (7.0013105 7.0013104 7.0013105) with tilt (3.4140332e-13 1.848792e-08 -1.6576725e-12) triclinic box = (-4.1779789e-06 -4.1287797e-06 -4.1797831e-06) to (7.0013105 7.0013104 7.0013105) with tilt (3.4140332e-13 1.8492552e-08 -1.6576725e-12) triclinic box = (-4.1779789e-06 -4.1287797e-06 -4.1797831e-06) to (7.0013105 7.0013104 7.0013105) with tilt (3.4140332e-13 1.8492552e-08 -1.6580878e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18106784 estimated absolute RMS force accuracy = 1.571129e-05 estimated relative force accuracy = 1.0910887e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.038924344 -12.190805 489604.29 439735.37 490421.84 0.024879317 5182.8832 -0.031603183 -12.190805 489604.29 439735.37 490421.84 0.024879317 5182.8832 -0.031603183 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25720 ave 25720 max 25720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25720 Ave neighs/atom = 1286 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1790252e-06 -4.1287797e-06 -4.1797831e-06) to (7.0030639 7.0013104 7.0013105) with tilt (3.4140332e-13 1.8492552e-08 -1.6580878e-12) triclinic box = (-4.1790252e-06 -4.1298137e-06 -4.1797831e-06) to (7.0030639 7.0030638 7.0013105) with tilt (3.4140332e-13 1.8492552e-08 -1.6580878e-12) triclinic box = (-4.1790252e-06 -4.1298137e-06 -4.1808298e-06) to (7.0030639 7.0030638 7.0030639) with tilt (3.4140332e-13 1.8492552e-08 -1.6580878e-12) triclinic box = (-4.1790252e-06 -4.1298137e-06 -4.1808298e-06) to (7.0030639 7.0030638 7.0030639) with tilt (3.4148882e-13 1.8492552e-08 -1.6580878e-12) triclinic box = (-4.1790252e-06 -4.1298137e-06 -4.1808298e-06) to (7.0030639 7.0030638 7.0030639) with tilt (3.4148882e-13 1.8497183e-08 -1.6580878e-12) triclinic box = (-4.1790252e-06 -4.1298137e-06 -4.1808298e-06) to (7.0030639 7.0030638 7.0030639) with tilt (3.4148882e-13 1.8497183e-08 -1.658503e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18106525 estimated absolute RMS force accuracy = 1.5710346e-05 estimated relative force accuracy = 1.0910231e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.033497127 -12.189776 488487.78 438662.19 489302.93 0.035177663 5239.0396 -0.028576516 -12.189776 488487.78 438662.19 489302.93 0.035177663 5239.0396 -0.028576516 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25696 ave 25696 max 25696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25696 Ave neighs/atom = 1284.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1800716e-06 -4.1298137e-06 -4.1808298e-06) to (7.0048173 7.0030638 7.0030639) with tilt (3.4148882e-13 1.8497183e-08 -1.658503e-12) triclinic box = (-4.1800716e-06 -4.1308477e-06 -4.1808298e-06) to (7.0048173 7.0048172 7.0030639) with tilt (3.4148882e-13 1.8497183e-08 -1.658503e-12) triclinic box = (-4.1800716e-06 -4.1308477e-06 -4.1818766e-06) to (7.0048173 7.0048172 7.0048173) with tilt (3.4148882e-13 1.8497183e-08 -1.658503e-12) triclinic box = (-4.1800716e-06 -4.1308477e-06 -4.1818766e-06) to (7.0048173 7.0048172 7.0048173) with tilt (3.4157432e-13 1.8497183e-08 -1.658503e-12) triclinic box = (-4.1800716e-06 -4.1308477e-06 -4.1818766e-06) to (7.0048173 7.0048172 7.0048173) with tilt (3.4157432e-13 1.8501814e-08 -1.658503e-12) triclinic box = (-4.1800716e-06 -4.1308477e-06 -4.1818766e-06) to (7.0048173 7.0048172 7.0048173) with tilt (3.4157432e-13 1.8501814e-08 -1.6589183e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18106266 estimated absolute RMS force accuracy = 1.5709403e-05 estimated relative force accuracy = 1.0909576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.028075404 -12.188749 487374.33 437590.33 488186.62 0.0078050802 5296.2209 -0.028199484 -12.188749 487374.33 437590.33 488186.62 0.0078050802 5296.2209 -0.028199484 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25672 ave 25672 max 25672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25672 Ave neighs/atom = 1283.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1811179e-06 -4.1308477e-06 -4.1818766e-06) to (7.0065707 7.0048172 7.0048173) with tilt (3.4157432e-13 1.8501814e-08 -1.6589183e-12) triclinic box = (-4.1811179e-06 -4.1318817e-06 -4.1818766e-06) to (7.0065707 7.0065706 7.0048173) with tilt (3.4157432e-13 1.8501814e-08 -1.6589183e-12) triclinic box = (-4.1811179e-06 -4.1318817e-06 -4.1829234e-06) to (7.0065707 7.0065706 7.0065707) with tilt (3.4157432e-13 1.8501814e-08 -1.6589183e-12) triclinic box = (-4.1811179e-06 -4.1318817e-06 -4.1829234e-06) to (7.0065707 7.0065706 7.0065707) with tilt (3.4165982e-13 1.8501814e-08 -1.6589183e-12) triclinic box = (-4.1811179e-06 -4.1318817e-06 -4.1829234e-06) to (7.0065707 7.0065706 7.0065707) with tilt (3.4165982e-13 1.8506445e-08 -1.6589183e-12) triclinic box = (-4.1811179e-06 -4.1318817e-06 -4.1829234e-06) to (7.0065707 7.0065706 7.0065707) with tilt (3.4165982e-13 1.8506445e-08 -1.6593335e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18106007 estimated absolute RMS force accuracy = 1.5708461e-05 estimated relative force accuracy = 1.0908922e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.022666937 -12.18772 486263.23 436522.26 487073.3 0.054015448 5353.0063 -0.018619858 -12.18772 486263.23 436522.26 487073.3 0.054015448 5353.0063 -0.018619858 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25656 ave 25656 max 25656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25656 Ave neighs/atom = 1282.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1821642e-06 -4.1318817e-06 -4.1829234e-06) to (7.0083241 7.0065706 7.0065707) with tilt (3.4165982e-13 1.8506445e-08 -1.6593335e-12) triclinic box = (-4.1821642e-06 -4.1329157e-06 -4.1829234e-06) to (7.0083241 7.008324 7.0065707) with tilt (3.4165982e-13 1.8506445e-08 -1.6593335e-12) triclinic box = (-4.1821642e-06 -4.1329157e-06 -4.1839702e-06) to (7.0083241 7.008324 7.0083241) with tilt (3.4165982e-13 1.8506445e-08 -1.6593335e-12) triclinic box = (-4.1821642e-06 -4.1329157e-06 -4.1839702e-06) to (7.0083241 7.008324 7.0083241) with tilt (3.4174532e-13 1.8506445e-08 -1.6593335e-12) triclinic box = (-4.1821642e-06 -4.1329157e-06 -4.1839702e-06) to (7.0083241 7.008324 7.0083241) with tilt (3.4174532e-13 1.8511077e-08 -1.6593335e-12) triclinic box = (-4.1821642e-06 -4.1329157e-06 -4.1839702e-06) to (7.0083241 7.008324 7.0083241) with tilt (3.4174532e-13 1.8511077e-08 -1.6597488e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18105747 estimated absolute RMS force accuracy = 1.5707519e-05 estimated relative force accuracy = 1.0908268e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.017280523 -12.186686 485154.3 435456.03 485963.04 0.023889807 5409.2897 -0.027731107 -12.186686 485154.3 435456.03 485963.04 0.023889807 5409.2897 -0.027731107 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25648 ave 25648 max 25648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25648 Ave neighs/atom = 1282.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1832105e-06 -4.1329157e-06 -4.1839702e-06) to (7.0100775 7.008324 7.0083241) with tilt (3.4174532e-13 1.8511077e-08 -1.6597488e-12) triclinic box = (-4.1832105e-06 -4.1339497e-06 -4.1839702e-06) to (7.0100775 7.0100774 7.0083241) with tilt (3.4174532e-13 1.8511077e-08 -1.6597488e-12) triclinic box = (-4.1832105e-06 -4.1339497e-06 -4.185017e-06) to (7.0100775 7.0100774 7.0100775) with tilt (3.4174532e-13 1.8511077e-08 -1.6597488e-12) triclinic box = (-4.1832105e-06 -4.1339497e-06 -4.185017e-06) to (7.0100775 7.0100774 7.0100775) with tilt (3.4183082e-13 1.8511077e-08 -1.6597488e-12) triclinic box = (-4.1832105e-06 -4.1339497e-06 -4.185017e-06) to (7.0100775 7.0100774 7.0100775) with tilt (3.4183082e-13 1.8515708e-08 -1.6597488e-12) triclinic box = (-4.1832105e-06 -4.1339497e-06 -4.185017e-06) to (7.0100775 7.0100774 7.0100775) with tilt (3.4183082e-13 1.8515708e-08 -1.660164e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18105488 estimated absolute RMS force accuracy = 1.5706579e-05 estimated relative force accuracy = 1.0907615e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.011898427 -12.185652 484048.57 434391.76 484854.32 0.023413815 5465.8479 -0.026038098 -12.185652 484048.57 434391.76 484854.32 0.023413815 5465.8479 -0.026038098 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25624 ave 25624 max 25624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25624 Ave neighs/atom = 1281.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1842569e-06 -4.1339497e-06 -4.185017e-06) to (7.0118308 7.0100774 7.0100775) with tilt (3.4183082e-13 1.8515708e-08 -1.660164e-12) triclinic box = (-4.1842569e-06 -4.1349837e-06 -4.185017e-06) to (7.0118308 7.0118308 7.0100775) with tilt (3.4183082e-13 1.8515708e-08 -1.660164e-12) triclinic box = (-4.1842569e-06 -4.1349837e-06 -4.1860637e-06) to (7.0118308 7.0118308 7.0118308) with tilt (3.4183082e-13 1.8515708e-08 -1.660164e-12) triclinic box = (-4.1842569e-06 -4.1349837e-06 -4.1860637e-06) to (7.0118308 7.0118308 7.0118308) with tilt (3.4191632e-13 1.8515708e-08 -1.660164e-12) triclinic box = (-4.1842569e-06 -4.1349837e-06 -4.1860637e-06) to (7.0118308 7.0118308 7.0118308) with tilt (3.4191632e-13 1.8520339e-08 -1.660164e-12) triclinic box = (-4.1842569e-06 -4.1349837e-06 -4.1860637e-06) to (7.0118308 7.0118308 7.0118308) with tilt (3.4191632e-13 1.8520339e-08 -1.6605793e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18105229 estimated absolute RMS force accuracy = 1.570564e-05 estimated relative force accuracy = 1.0906963e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.0065408327 -12.18461 482944.89 433330.72 483747.93 0.029451891 5521.9407 -0.037524448 -12.18461 482944.89 433330.72 483747.93 0.029451891 5521.9407 -0.037524448 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25616 ave 25616 max 25616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25616 Ave neighs/atom = 1280.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1853032e-06 -4.1349837e-06 -4.1860637e-06) to (7.0135842 7.0118308 7.0118308) with tilt (3.4191632e-13 1.8520339e-08 -1.6605793e-12) triclinic box = (-4.1853032e-06 -4.1360177e-06 -4.1860637e-06) to (7.0135842 7.0135842 7.0118308) with tilt (3.4191632e-13 1.8520339e-08 -1.6605793e-12) triclinic box = (-4.1853032e-06 -4.1360177e-06 -4.1871105e-06) to (7.0135842 7.0135842 7.0135842) with tilt (3.4191632e-13 1.8520339e-08 -1.6605793e-12) triclinic box = (-4.1853032e-06 -4.1360177e-06 -4.1871105e-06) to (7.0135842 7.0135842 7.0135842) with tilt (3.4200182e-13 1.8520339e-08 -1.6605793e-12) triclinic box = (-4.1853032e-06 -4.1360177e-06 -4.1871105e-06) to (7.0135842 7.0135842 7.0135842) with tilt (3.4200182e-13 1.852497e-08 -1.6605793e-12) triclinic box = (-4.1853032e-06 -4.1360177e-06 -4.1871105e-06) to (7.0135842 7.0135842 7.0135842) with tilt (3.4200182e-13 1.852497e-08 -1.6609945e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1810497 estimated absolute RMS force accuracy = 1.5704701e-05 estimated relative force accuracy = 1.0906311e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.0029529143 -12.183577 481842.42 432271.48 482643.7 0.02181427 5577.8499 -0.031705178 -12.183577 481842.42 432271.48 482643.7 0.02181427 5577.8499 -0.031705178 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25592 ave 25592 max 25592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25592 Ave neighs/atom = 1279.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1863495e-06 -4.1360177e-06 -4.1871105e-06) to (7.0153376 7.0135842 7.0135842) with tilt (3.4200182e-13 1.852497e-08 -1.6609945e-12) triclinic box = (-4.1863495e-06 -4.1370517e-06 -4.1871105e-06) to (7.0153376 7.0153376 7.0135842) with tilt (3.4200182e-13 1.852497e-08 -1.6609945e-12) triclinic box = (-4.1863495e-06 -4.1370517e-06 -4.1881573e-06) to (7.0153376 7.0153376 7.0153376) with tilt (3.4200182e-13 1.852497e-08 -1.6609945e-12) triclinic box = (-4.1863495e-06 -4.1370517e-06 -4.1881573e-06) to (7.0153376 7.0153376 7.0153376) with tilt (3.4208732e-13 1.852497e-08 -1.6609945e-12) triclinic box = (-4.1863495e-06 -4.1370517e-06 -4.1881573e-06) to (7.0153376 7.0153376 7.0153376) with tilt (3.4208732e-13 1.8529602e-08 -1.6609945e-12) triclinic box = (-4.1863495e-06 -4.1370517e-06 -4.1881573e-06) to (7.0153376 7.0153376 7.0153376) with tilt (3.4208732e-13 1.8529602e-08 -1.6614098e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18104712 estimated absolute RMS force accuracy = 1.5703763e-05 estimated relative force accuracy = 1.090566e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.0059688684 -12.182532 480743.79 431214.56 481542.91 0.014033628 5633.6378 -0.010235091 -12.182532 480743.79 431214.56 481542.91 0.014033628 5633.6378 -0.010235091 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25576 ave 25576 max 25576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25576 Ave neighs/atom = 1278.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1873958e-06 -4.1370517e-06 -4.1881573e-06) to (7.017091 7.0153376 7.0153376) with tilt (3.4208732e-13 1.8529602e-08 -1.6614098e-12) triclinic box = (-4.1873958e-06 -4.1380857e-06 -4.1881573e-06) to (7.017091 7.017091 7.0153376) with tilt (3.4208732e-13 1.8529602e-08 -1.6614098e-12) triclinic box = (-4.1873958e-06 -4.1380857e-06 -4.1892041e-06) to (7.017091 7.017091 7.017091) with tilt (3.4208732e-13 1.8529602e-08 -1.6614098e-12) triclinic box = (-4.1873958e-06 -4.1380857e-06 -4.1892041e-06) to (7.017091 7.017091 7.017091) with tilt (3.4217282e-13 1.8529602e-08 -1.6614098e-12) triclinic box = (-4.1873958e-06 -4.1380857e-06 -4.1892041e-06) to (7.017091 7.017091 7.017091) with tilt (3.4217282e-13 1.8534233e-08 -1.6614098e-12) triclinic box = (-4.1873958e-06 -4.1380857e-06 -4.1892041e-06) to (7.017091 7.017091 7.017091) with tilt (3.4217282e-13 1.8534233e-08 -1.661825e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18104453 estimated absolute RMS force accuracy = 1.5702826e-05 estimated relative force accuracy = 1.0905009e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.011349311 -12.181491 479646.46 430160.11 480444.06 0.022157454 5689.5494 -0.030197475 -12.181491 479646.46 430160.11 480444.06 0.022157454 5689.5494 -0.030197475 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25544 ave 25544 max 25544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25544 Ave neighs/atom = 1277.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1884422e-06 -4.1380857e-06 -4.1892041e-06) to (7.0188444 7.017091 7.017091) with tilt (3.4217282e-13 1.8534233e-08 -1.661825e-12) triclinic box = (-4.1884422e-06 -4.1391197e-06 -4.1892041e-06) to (7.0188444 7.0188444 7.017091) with tilt (3.4217282e-13 1.8534233e-08 -1.661825e-12) triclinic box = (-4.1884422e-06 -4.1391197e-06 -4.1902508e-06) to (7.0188444 7.0188444 7.0188444) with tilt (3.4217282e-13 1.8534233e-08 -1.661825e-12) triclinic box = (-4.1884422e-06 -4.1391197e-06 -4.1902508e-06) to (7.0188444 7.0188444 7.0188444) with tilt (3.4225832e-13 1.8534233e-08 -1.661825e-12) triclinic box = (-4.1884422e-06 -4.1391197e-06 -4.1902508e-06) to (7.0188444 7.0188444 7.0188444) with tilt (3.4225832e-13 1.8538864e-08 -1.661825e-12) triclinic box = (-4.1884422e-06 -4.1391197e-06 -4.1902508e-06) to (7.0188444 7.0188444 7.0188444) with tilt (3.4225832e-13 1.8538864e-08 -1.6622403e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18104194 estimated absolute RMS force accuracy = 1.5701891e-05 estimated relative force accuracy = 1.0904359e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.016718668 -12.180442 478552.36 429108.44 479347.17 0.0080922984 5744.8149 -0.024881258 -12.180442 478552.36 429108.44 479347.17 0.0080922984 5744.8149 -0.024881258 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25536 ave 25536 max 25536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25536 Ave neighs/atom = 1276.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1894885e-06 -4.1391197e-06 -4.1902508e-06) to (7.0205978 7.0188444 7.0188444) with tilt (3.4225832e-13 1.8538864e-08 -1.6622403e-12) triclinic box = (-4.1894885e-06 -4.1401537e-06 -4.1902508e-06) to (7.0205978 7.0205978 7.0188444) with tilt (3.4225832e-13 1.8538864e-08 -1.6622403e-12) triclinic box = (-4.1894885e-06 -4.1401537e-06 -4.1912976e-06) to (7.0205978 7.0205978 7.0205978) with tilt (3.4225832e-13 1.8538864e-08 -1.6622403e-12) triclinic box = (-4.1894885e-06 -4.1401537e-06 -4.1912976e-06) to (7.0205978 7.0205978 7.0205978) with tilt (3.4234382e-13 1.8538864e-08 -1.6622403e-12) triclinic box = (-4.1894885e-06 -4.1401537e-06 -4.1912976e-06) to (7.0205978 7.0205978 7.0205978) with tilt (3.4234382e-13 1.8543495e-08 -1.6622403e-12) triclinic box = (-4.1894885e-06 -4.1401537e-06 -4.1912976e-06) to (7.0205978 7.0205978 7.0205978) with tilt (3.4234382e-13 1.8543495e-08 -1.6626555e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18103935 estimated absolute RMS force accuracy = 1.5700956e-05 estimated relative force accuracy = 1.090371e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.022065062 -12.179393 477460.19 428058.92 478254.12 0.045169057 5799.5154 -0.029614974 -12.179393 477460.19 428058.92 478254.12 0.045169057 5799.5154 -0.029614974 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25528 ave 25528 max 25528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25528 Ave neighs/atom = 1276.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1905348e-06 -4.1401537e-06 -4.1912976e-06) to (7.0223512 7.0205978 7.0205978) with tilt (3.4234382e-13 1.8543495e-08 -1.6626555e-12) triclinic box = (-4.1905348e-06 -4.1411877e-06 -4.1912976e-06) to (7.0223512 7.0223512 7.0205978) with tilt (3.4234382e-13 1.8543495e-08 -1.6626555e-12) triclinic box = (-4.1905348e-06 -4.1411877e-06 -4.1923444e-06) to (7.0223512 7.0223512 7.0223512) with tilt (3.4234382e-13 1.8543495e-08 -1.6626555e-12) triclinic box = (-4.1905348e-06 -4.1411877e-06 -4.1923444e-06) to (7.0223512 7.0223512 7.0223512) with tilt (3.4242932e-13 1.8543495e-08 -1.6626555e-12) triclinic box = (-4.1905348e-06 -4.1411877e-06 -4.1923444e-06) to (7.0223512 7.0223512 7.0223512) with tilt (3.4242932e-13 1.8548127e-08 -1.6626555e-12) triclinic box = (-4.1905348e-06 -4.1411877e-06 -4.1923444e-06) to (7.0223512 7.0223512 7.0223512) with tilt (3.4242932e-13 1.8548127e-08 -1.6630708e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18103677 estimated absolute RMS force accuracy = 1.5700021e-05 estimated relative force accuracy = 1.0903061e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.027404937 -12.17835 476370.34 427010.81 477161.83 0.016887975 5854.4389 -0.020033118 -12.17835 476370.34 427010.81 477161.83 0.016887975 5854.4389 -0.020033118 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25520 ave 25520 max 25520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25520 Ave neighs/atom = 1276 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1915811e-06 -4.1411877e-06 -4.1923444e-06) to (7.0241046 7.0223512 7.0223512) with tilt (3.4242932e-13 1.8548127e-08 -1.6630708e-12) triclinic box = (-4.1915811e-06 -4.1422218e-06 -4.1923444e-06) to (7.0241046 7.0241046 7.0223512) with tilt (3.4242932e-13 1.8548127e-08 -1.6630708e-12) triclinic box = (-4.1915811e-06 -4.1422218e-06 -4.1933912e-06) to (7.0241046 7.0241046 7.0241046) with tilt (3.4242932e-13 1.8548127e-08 -1.6630708e-12) triclinic box = (-4.1915811e-06 -4.1422218e-06 -4.1933912e-06) to (7.0241046 7.0241046 7.0241046) with tilt (3.4251483e-13 1.8548127e-08 -1.6630708e-12) triclinic box = (-4.1915811e-06 -4.1422218e-06 -4.1933912e-06) to (7.0241046 7.0241046 7.0241046) with tilt (3.4251483e-13 1.8552758e-08 -1.6630708e-12) triclinic box = (-4.1915811e-06 -4.1422218e-06 -4.1933912e-06) to (7.0241046 7.0241046 7.0241046) with tilt (3.4251483e-13 1.8552758e-08 -1.663486e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18103418 estimated absolute RMS force accuracy = 1.5699088e-05 estimated relative force accuracy = 1.0902413e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.032731991 -12.177293 475284.19 425966.59 476073.37 0.031856148 5908.706 -0.027742414 -12.177293 475284.19 425966.59 476073.37 0.031856148 5908.706 -0.027742414 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25504 ave 25504 max 25504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25504 Ave neighs/atom = 1275.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1926275e-06 -4.1422218e-06 -4.1933912e-06) to (7.025858 7.0241046 7.0241046) with tilt (3.4251483e-13 1.8552758e-08 -1.663486e-12) triclinic box = (-4.1926275e-06 -4.1432558e-06 -4.1933912e-06) to (7.025858 7.025858 7.0241046) with tilt (3.4251483e-13 1.8552758e-08 -1.663486e-12) triclinic box = (-4.1926275e-06 -4.1432558e-06 -4.194438e-06) to (7.025858 7.025858 7.025858) with tilt (3.4251483e-13 1.8552758e-08 -1.663486e-12) triclinic box = (-4.1926275e-06 -4.1432558e-06 -4.194438e-06) to (7.025858 7.025858 7.025858) with tilt (3.4260033e-13 1.8552758e-08 -1.663486e-12) triclinic box = (-4.1926275e-06 -4.1432558e-06 -4.194438e-06) to (7.025858 7.025858 7.025858) with tilt (3.4260033e-13 1.8557389e-08 -1.663486e-12) triclinic box = (-4.1926275e-06 -4.1432558e-06 -4.194438e-06) to (7.025858 7.025858 7.025858) with tilt (3.4260033e-13 1.8557389e-08 -1.6639013e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1810316 estimated absolute RMS force accuracy = 1.5698156e-05 estimated relative force accuracy = 1.0901766e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.038036556 -12.176236 474199.43 424924.33 474985.84 0.040797458 5963.2415 -0.036037858 -12.176236 474199.43 424924.33 474985.84 0.040797458 5963.2415 -0.036037858 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25504 ave 25504 max 25504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25504 Ave neighs/atom = 1275.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1936738e-06 -4.1432558e-06 -4.194438e-06) to (7.0276114 7.025858 7.025858) with tilt (3.4260033e-13 1.8557389e-08 -1.6639013e-12) triclinic box = (-4.1936738e-06 -4.1442898e-06 -4.194438e-06) to (7.0276114 7.0276114 7.025858) with tilt (3.4260033e-13 1.8557389e-08 -1.6639013e-12) triclinic box = (-4.1936738e-06 -4.1442898e-06 -4.1954847e-06) to (7.0276114 7.0276114 7.0276114) with tilt (3.4260033e-13 1.8557389e-08 -1.6639013e-12) triclinic box = (-4.1936738e-06 -4.1442898e-06 -4.1954847e-06) to (7.0276114 7.0276114 7.0276114) with tilt (3.4268583e-13 1.8557389e-08 -1.6639013e-12) triclinic box = (-4.1936738e-06 -4.1442898e-06 -4.1954847e-06) to (7.0276114 7.0276114 7.0276114) with tilt (3.4268583e-13 1.856202e-08 -1.6639013e-12) triclinic box = (-4.1936738e-06 -4.1442898e-06 -4.1954847e-06) to (7.0276114 7.0276114 7.0276114) with tilt (3.4268583e-13 1.856202e-08 -1.6643165e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18102901 estimated absolute RMS force accuracy = 1.5697224e-05 estimated relative force accuracy = 1.0901119e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.043333746 -12.175181 473116.35 423883.85 473900.73 0.02748752 6017.7494 -0.038344802 -12.175181 473116.35 423883.85 473900.73 0.02748752 6017.7494 -0.038344802 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25504 ave 25504 max 25504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25504 Ave neighs/atom = 1275.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1947201e-06 -4.1442898e-06 -4.1954847e-06) to (7.0293648 7.0276114 7.0276114) with tilt (3.4268583e-13 1.856202e-08 -1.6643165e-12) triclinic box = (-4.1947201e-06 -4.1453238e-06 -4.1954847e-06) to (7.0293648 7.0293648 7.0276114) with tilt (3.4268583e-13 1.856202e-08 -1.6643165e-12) triclinic box = (-4.1947201e-06 -4.1453238e-06 -4.1965315e-06) to (7.0293648 7.0293648 7.0293648) with tilt (3.4268583e-13 1.856202e-08 -1.6643165e-12) triclinic box = (-4.1947201e-06 -4.1453238e-06 -4.1965315e-06) to (7.0293648 7.0293648 7.0293648) with tilt (3.4277133e-13 1.856202e-08 -1.6643165e-12) triclinic box = (-4.1947201e-06 -4.1453238e-06 -4.1965315e-06) to (7.0293648 7.0293648 7.0293648) with tilt (3.4277133e-13 1.8566652e-08 -1.6643165e-12) triclinic box = (-4.1947201e-06 -4.1453238e-06 -4.1965315e-06) to (7.0293648 7.0293648 7.0293648) with tilt (3.4277133e-13 1.8566652e-08 -1.6647318e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18102643 estimated absolute RMS force accuracy = 1.5696293e-05 estimated relative force accuracy = 1.0900473e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.048616423 -12.174116 472036.47 422847.3 472819 0.018469184 6071.9082 -0.02146483 -12.174116 472036.47 422847.3 472819 0.018469184 6071.9082 -0.02146483 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25480 ave 25480 max 25480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25480 Ave neighs/atom = 1274 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1957664e-06 -4.1453238e-06 -4.1965315e-06) to (7.0311182 7.0293648 7.0293648) with tilt (3.4277133e-13 1.8566652e-08 -1.6647318e-12) triclinic box = (-4.1957664e-06 -4.1463578e-06 -4.1965315e-06) to (7.0311182 7.0311182 7.0293648) with tilt (3.4277133e-13 1.8566652e-08 -1.6647318e-12) triclinic box = (-4.1957664e-06 -4.1463578e-06 -4.1975783e-06) to (7.0311182 7.0311182 7.0311182) with tilt (3.4277133e-13 1.8566652e-08 -1.6647318e-12) triclinic box = (-4.1957664e-06 -4.1463578e-06 -4.1975783e-06) to (7.0311182 7.0311182 7.0311182) with tilt (3.4285683e-13 1.8566652e-08 -1.6647318e-12) triclinic box = (-4.1957664e-06 -4.1463578e-06 -4.1975783e-06) to (7.0311182 7.0311182 7.0311182) with tilt (3.4285683e-13 1.8571283e-08 -1.6647318e-12) triclinic box = (-4.1957664e-06 -4.1463578e-06 -4.1975783e-06) to (7.0311182 7.0311182 7.0311182) with tilt (3.4285683e-13 1.8571283e-08 -1.665147e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18102384 estimated absolute RMS force accuracy = 1.5695364e-05 estimated relative force accuracy = 1.0899827e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.053879279 -12.173062 470958.32 421810.73 471738.38 0.026870211 6126.2118 -0.040100038 -12.173062 470958.32 421810.73 471738.38 0.026870211 6126.2118 -0.040100038 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25464 ave 25464 max 25464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25464 Ave neighs/atom = 1273.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1968128e-06 -4.1463578e-06 -4.1975783e-06) to (7.0328716 7.0311182 7.0311182) with tilt (3.4285683e-13 1.8571283e-08 -1.665147e-12) triclinic box = (-4.1968128e-06 -4.1473918e-06 -4.1975783e-06) to (7.0328716 7.0328716 7.0311182) with tilt (3.4285683e-13 1.8571283e-08 -1.665147e-12) triclinic box = (-4.1968128e-06 -4.1473918e-06 -4.1986251e-06) to (7.0328716 7.0328716 7.0328716) with tilt (3.4285683e-13 1.8571283e-08 -1.665147e-12) triclinic box = (-4.1968128e-06 -4.1473918e-06 -4.1986251e-06) to (7.0328716 7.0328716 7.0328716) with tilt (3.4294233e-13 1.8571283e-08 -1.665147e-12) triclinic box = (-4.1968128e-06 -4.1473918e-06 -4.1986251e-06) to (7.0328716 7.0328716 7.0328716) with tilt (3.4294233e-13 1.8575914e-08 -1.665147e-12) triclinic box = (-4.1968128e-06 -4.1473918e-06 -4.1986251e-06) to (7.0328716 7.0328716 7.0328716) with tilt (3.4294233e-13 1.8575914e-08 -1.6655623e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18102126 estimated absolute RMS force accuracy = 1.5694435e-05 estimated relative force accuracy = 1.0899182e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.059128963 -12.171988 469882.73 420780.24 470661.41 0.025930882 6179.6744 -0.03123403 -12.171988 469882.73 420780.24 470661.41 0.025930882 6179.6744 -0.03123403 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25464 ave 25464 max 25464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25464 Ave neighs/atom = 1273.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1978591e-06 -4.1473918e-06 -4.1986251e-06) to (7.034625 7.0328716 7.0328716) with tilt (3.4294233e-13 1.8575914e-08 -1.6655623e-12) triclinic box = (-4.1978591e-06 -4.1484258e-06 -4.1986251e-06) to (7.034625 7.0346249 7.0328716) with tilt (3.4294233e-13 1.8575914e-08 -1.6655623e-12) triclinic box = (-4.1978591e-06 -4.1484258e-06 -4.1996718e-06) to (7.034625 7.0346249 7.034625) with tilt (3.4294233e-13 1.8575914e-08 -1.6655623e-12) triclinic box = (-4.1978591e-06 -4.1484258e-06 -4.1996718e-06) to (7.034625 7.0346249 7.034625) with tilt (3.4302783e-13 1.8575914e-08 -1.6655623e-12) triclinic box = (-4.1978591e-06 -4.1484258e-06 -4.1996718e-06) to (7.034625 7.0346249 7.034625) with tilt (3.4302783e-13 1.8580545e-08 -1.6655623e-12) triclinic box = (-4.1978591e-06 -4.1484258e-06 -4.1996718e-06) to (7.034625 7.0346249 7.034625) with tilt (3.4302783e-13 1.8580545e-08 -1.6659775e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18101868 estimated absolute RMS force accuracy = 1.5693507e-05 estimated relative force accuracy = 1.0898537e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.064372539 -12.170921 468809.9 419749.5 469587.08 0.030434159 6233.8296 -0.027264434 -12.170921 468809.9 419749.5 469587.08 0.030434159 6233.8296 -0.027264434 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25464 ave 25464 max 25464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25464 Ave neighs/atom = 1273.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1989054e-06 -4.1484258e-06 -4.1996718e-06) to (7.0363784 7.0346249 7.034625) with tilt (3.4302783e-13 1.8580545e-08 -1.6659775e-12) triclinic box = (-4.1989054e-06 -4.1494598e-06 -4.1996718e-06) to (7.0363784 7.0363783 7.034625) with tilt (3.4302783e-13 1.8580545e-08 -1.6659775e-12) triclinic box = (-4.1989054e-06 -4.1494598e-06 -4.2007186e-06) to (7.0363784 7.0363783 7.0363784) with tilt (3.4302783e-13 1.8580545e-08 -1.6659775e-12) triclinic box = (-4.1989054e-06 -4.1494598e-06 -4.2007186e-06) to (7.0363784 7.0363783 7.0363784) with tilt (3.4311333e-13 1.8580545e-08 -1.6659775e-12) triclinic box = (-4.1989054e-06 -4.1494598e-06 -4.2007186e-06) to (7.0363784 7.0363783 7.0363784) with tilt (3.4311333e-13 1.8585177e-08 -1.6659775e-12) triclinic box = (-4.1989054e-06 -4.1494598e-06 -4.2007186e-06) to (7.0363784 7.0363783 7.0363784) with tilt (3.4311333e-13 1.8585177e-08 -1.6663928e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1810161 estimated absolute RMS force accuracy = 1.569258e-05 estimated relative force accuracy = 1.0897893e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.06959213 -12.169856 467740.08 418720.43 468513.9 0.042336221 6287.999 -0.036286304 -12.169856 467740.08 418720.43 468513.9 0.042336221 6287.999 -0.036286304 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25452 ave 25452 max 25452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25452 Ave neighs/atom = 1272.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1999517e-06 -4.1494598e-06 -4.2007186e-06) to (7.0381318 7.0363783 7.0363784) with tilt (3.4311333e-13 1.8585177e-08 -1.6663928e-12) triclinic box = (-4.1999517e-06 -4.1504938e-06 -4.2007186e-06) to (7.0381318 7.0381317 7.0363784) with tilt (3.4311333e-13 1.8585177e-08 -1.6663928e-12) triclinic box = (-4.1999517e-06 -4.1504938e-06 -4.2017654e-06) to (7.0381318 7.0381317 7.0381318) with tilt (3.4311333e-13 1.8585177e-08 -1.6663928e-12) triclinic box = (-4.1999517e-06 -4.1504938e-06 -4.2017654e-06) to (7.0381318 7.0381317 7.0381318) with tilt (3.4319883e-13 1.8585177e-08 -1.6663928e-12) triclinic box = (-4.1999517e-06 -4.1504938e-06 -4.2017654e-06) to (7.0381318 7.0381317 7.0381318) with tilt (3.4319883e-13 1.8589808e-08 -1.6663928e-12) triclinic box = (-4.1999517e-06 -4.1504938e-06 -4.2017654e-06) to (7.0381318 7.0381317 7.0381318) with tilt (3.4319883e-13 1.8589808e-08 -1.666808e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18101352 estimated absolute RMS force accuracy = 1.5691653e-05 estimated relative force accuracy = 1.089725e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.074808264 -12.168785 466671.62 417695.2 467443.43 0.030891657 6341.1553 -0.03124532 -12.168785 466671.62 417695.2 467443.43 0.030891657 6341.1553 -0.03124532 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25428 ave 25428 max 25428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25428 Ave neighs/atom = 1271.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2009981e-06 -4.1504938e-06 -4.2017654e-06) to (7.0398852 7.0381317 7.0381318) with tilt (3.4319883e-13 1.8589808e-08 -1.666808e-12) triclinic box = (-4.2009981e-06 -4.1515278e-06 -4.2017654e-06) to (7.0398852 7.0398851 7.0381318) with tilt (3.4319883e-13 1.8589808e-08 -1.666808e-12) triclinic box = (-4.2009981e-06 -4.1515278e-06 -4.2028122e-06) to (7.0398852 7.0398851 7.0398852) with tilt (3.4319883e-13 1.8589808e-08 -1.666808e-12) triclinic box = (-4.2009981e-06 -4.1515278e-06 -4.2028122e-06) to (7.0398852 7.0398851 7.0398852) with tilt (3.4328433e-13 1.8589808e-08 -1.666808e-12) triclinic box = (-4.2009981e-06 -4.1515278e-06 -4.2028122e-06) to (7.0398852 7.0398851 7.0398852) with tilt (3.4328433e-13 1.8594439e-08 -1.666808e-12) triclinic box = (-4.2009981e-06 -4.1515278e-06 -4.2028122e-06) to (7.0398852 7.0398851 7.0398852) with tilt (3.4328433e-13 1.8594439e-08 -1.6672233e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18101094 estimated absolute RMS force accuracy = 1.5690728e-05 estimated relative force accuracy = 1.0896607e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.0799982 -12.167712 465605.57 416671.69 466374.71 0.039756385 6394.1075 -0.040405455 -12.167712 465605.57 416671.69 466374.71 0.039756385 6394.1075 -0.040405455 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25408 ave 25408 max 25408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25408 Ave neighs/atom = 1270.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2020444e-06 -4.1515278e-06 -4.2028122e-06) to (7.0416386 7.0398851 7.0398852) with tilt (3.4328433e-13 1.8594439e-08 -1.6672233e-12) triclinic box = (-4.2020444e-06 -4.1525618e-06 -4.2028122e-06) to (7.0416386 7.0416385 7.0398852) with tilt (3.4328433e-13 1.8594439e-08 -1.6672233e-12) triclinic box = (-4.2020444e-06 -4.1525618e-06 -4.203859e-06) to (7.0416386 7.0416385 7.0416386) with tilt (3.4328433e-13 1.8594439e-08 -1.6672233e-12) triclinic box = (-4.2020444e-06 -4.1525618e-06 -4.203859e-06) to (7.0416386 7.0416385 7.0416386) with tilt (3.4336983e-13 1.8594439e-08 -1.6672233e-12) triclinic box = (-4.2020444e-06 -4.1525618e-06 -4.203859e-06) to (7.0416386 7.0416385 7.0416386) with tilt (3.4336983e-13 1.859907e-08 -1.6672233e-12) triclinic box = (-4.2020444e-06 -4.1525618e-06 -4.203859e-06) to (7.0416386 7.0416385 7.0416386) with tilt (3.4336983e-13 1.859907e-08 -1.6676385e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18100836 estimated absolute RMS force accuracy = 1.5689803e-05 estimated relative force accuracy = 1.0895965e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.085182113 -12.166632 464541.98 415650.52 465308.94 0.020990278 6447.3812 -0.037723881 -12.166632 464541.98 415650.52 465308.94 0.020990278 6447.3812 -0.037723881 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25404 ave 25404 max 25404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25404 Ave neighs/atom = 1270.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2030907e-06 -4.1525618e-06 -4.203859e-06) to (7.043392 7.0416385 7.0416386) with tilt (3.4336983e-13 1.859907e-08 -1.6676385e-12) triclinic box = (-4.2030907e-06 -4.1535958e-06 -4.203859e-06) to (7.043392 7.0433919 7.0416386) with tilt (3.4336983e-13 1.859907e-08 -1.6676385e-12) triclinic box = (-4.2030907e-06 -4.1535958e-06 -4.2049057e-06) to (7.043392 7.0433919 7.043392) with tilt (3.4336983e-13 1.859907e-08 -1.6676385e-12) triclinic box = (-4.2030907e-06 -4.1535958e-06 -4.2049057e-06) to (7.043392 7.0433919 7.043392) with tilt (3.4345533e-13 1.859907e-08 -1.6676385e-12) triclinic box = (-4.2030907e-06 -4.1535958e-06 -4.2049057e-06) to (7.043392 7.0433919 7.043392) with tilt (3.4345533e-13 1.8603702e-08 -1.6676385e-12) triclinic box = (-4.2030907e-06 -4.1535958e-06 -4.2049057e-06) to (7.043392 7.0433919 7.043392) with tilt (3.4345533e-13 1.8603702e-08 -1.6680538e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18100578 estimated absolute RMS force accuracy = 1.568888e-05 estimated relative force accuracy = 1.0895324e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.090352947 -12.165566 463479.85 414630.05 464244.48 0.041994345 6500.2916 -0.035932747 -12.165566 463479.85 414630.05 464244.48 0.041994345 6500.2916 -0.035932747 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25404 ave 25404 max 25404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25404 Ave neighs/atom = 1270.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.204137e-06 -4.1535958e-06 -4.2049057e-06) to (7.0451454 7.0433919 7.043392) with tilt (3.4345533e-13 1.8603702e-08 -1.6680538e-12) triclinic box = (-4.204137e-06 -4.1546298e-06 -4.2049057e-06) to (7.0451454 7.0451453 7.043392) with tilt (3.4345533e-13 1.8603702e-08 -1.6680538e-12) triclinic box = (-4.204137e-06 -4.1546298e-06 -4.2059525e-06) to (7.0451454 7.0451453 7.0451454) with tilt (3.4345533e-13 1.8603702e-08 -1.6680538e-12) triclinic box = (-4.204137e-06 -4.1546298e-06 -4.2059525e-06) to (7.0451454 7.0451453 7.0451454) with tilt (3.4354083e-13 1.8603702e-08 -1.6680538e-12) triclinic box = (-4.204137e-06 -4.1546298e-06 -4.2059525e-06) to (7.0451454 7.0451453 7.0451454) with tilt (3.4354083e-13 1.8608333e-08 -1.6680538e-12) triclinic box = (-4.204137e-06 -4.1546298e-06 -4.2059525e-06) to (7.0451454 7.0451453 7.0451454) with tilt (3.4354083e-13 1.8608333e-08 -1.668469e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1810032 estimated absolute RMS force accuracy = 1.5687957e-05 estimated relative force accuracy = 1.0894683e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.095502883 -12.164475 462420.76 413613.8 463184.1 0.010450912 6552.7694 -0.029906085 -12.164475 462420.76 413613.8 463184.1 0.010450912 6552.7694 -0.029906085 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25372 ave 25372 max 25372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25372 Ave neighs/atom = 1268.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2051834e-06 -4.1546298e-06 -4.2059525e-06) to (7.0468988 7.0451453 7.0451454) with tilt (3.4354083e-13 1.8608333e-08 -1.668469e-12) triclinic box = (-4.2051834e-06 -4.1556638e-06 -4.2059525e-06) to (7.0468988 7.0468987 7.0451454) with tilt (3.4354083e-13 1.8608333e-08 -1.668469e-12) triclinic box = (-4.2051834e-06 -4.1556638e-06 -4.2069993e-06) to (7.0468988 7.0468987 7.0468988) with tilt (3.4354083e-13 1.8608333e-08 -1.668469e-12) triclinic box = (-4.2051834e-06 -4.1556638e-06 -4.2069993e-06) to (7.0468988 7.0468987 7.0468988) with tilt (3.4362633e-13 1.8608333e-08 -1.668469e-12) triclinic box = (-4.2051834e-06 -4.1556638e-06 -4.2069993e-06) to (7.0468988 7.0468987 7.0468988) with tilt (3.4362633e-13 1.8612964e-08 -1.668469e-12) triclinic box = (-4.2051834e-06 -4.1556638e-06 -4.2069993e-06) to (7.0468988 7.0468987 7.0468988) with tilt (3.4362633e-13 1.8612964e-08 -1.6688842e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18100062 estimated absolute RMS force accuracy = 1.5687035e-05 estimated relative force accuracy = 1.0894043e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.10064135 -12.163396 461363.23 412599.08 462124.59 0.034366083 6605.324 -0.033922083 -12.163396 461363.23 412599.08 462124.59 0.034366083 6605.324 -0.033922083 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25352 ave 25352 max 25352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25352 Ave neighs/atom = 1267.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2062297e-06 -4.1556638e-06 -4.2069993e-06) to (7.0486522 7.0468987 7.0468988) with tilt (3.4362633e-13 1.8612964e-08 -1.6688842e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2069993e-06) to (7.0486522 7.0486521 7.0468988) with tilt (3.4362633e-13 1.8612964e-08 -1.6688842e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4362633e-13 1.8612964e-08 -1.6688842e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8612964e-08 -1.6688842e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8617595e-08 -1.6688842e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8617595e-08 -1.6692995e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18099804 estimated absolute RMS force accuracy = 1.5686114e-05 estimated relative force accuracy = 1.0893403e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2928 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0.10577374 -12.162317 460307.72 411585.94 461067.33 0.037652081 6657.7678 -0.033814476 -12.162317 460307.72 411585.94 461067.33 0.037652081 6657.7678 -0.033814476 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25340 ave 25340 max 25340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25340 Ave neighs/atom = 1267 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 444320.32955532165943 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8617595e-08 -1.6692995e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8617595e-08 -1.6692995e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8617595e-08 -1.6692995e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8617595e-08 -1.6692995e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8617595e-08 -1.6692995e-12) triclinic box = (-4.2062297e-06 -4.1566978e-06 -4.2080461e-06) to (7.0486522 7.0486521 7.0486522) with tilt (3.4371183e-13 1.8617595e-08 -1.6692995e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18099804 estimated absolute RMS force accuracy = 1.5686114e-05 estimated relative force accuracy = 1.0893403e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2928 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2928 0 -12.162317 460307.72 411585.94 461067.33 0.037652081 6657.7678 -0.033814476 -12.162317 460307.72 411585.94 461067.33 0.037652081 6657.7678 -0.033814476 2931 0 -12.162318 460307.63 411585.8 461067.2 0.020674144 6657.7853 -0.024753533 -12.162318 460307.63 411585.8 461067.2 0.020674144 6657.7853 -0.024753533 Loop time of 0.0426559 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.1623174873983 -12.1623180533721 -12.1623180533721 Force two-norm initial, final = 168.4439 168.44386 Force max component initial, final = 100.77255 100.77252 Final line search alpha, max atom move = 7.5709076e-12 7.6293945e-10 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036552 | 0.036552 | 0.036552 | 0.0 | 85.69 Bond | 1.2855e-05 | 1.2855e-05 | 1.2855e-05 | 0.0 | 0.03 Kspace | 0.00022163 | 0.00022163 | 0.00022163 | 0.0 | 0.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024509 | 0.0024509 | 0.0024509 | 0.0 | 5.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.199e-06 | 8.199e-06 | 8.199e-06 | 0.0 | 0.02 Other | | 0.00341 | | | 8.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25340 ave 25340 max 25340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25340 Ave neighs/atom = 1267 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18099804 estimated absolute RMS force accuracy = 1.5686113e-05 estimated relative force accuracy = 1.0893403e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2931 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2931 0.10577437 -12.162318 460295.87 411585.8 461034.53 0.021237661 6652.7914 -0.025814719 -12.162318 460295.87 411585.8 461034.53 0.021237661 6652.7914 -0.025814719 2986 0.0024461255 -12.162646 465409.67 413051.28 466102.49 -0.012159739 5501.1155 -0.014417719 -12.162646 465409.67 413051.28 466102.49 -0.012159739 5501.1155 -0.014417719 Loop time of 0.0467067 on 1 procs for 55 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.1623180533723 -12.1626451821607 -12.162646037369 Force two-norm initial, final = 0.42562271 0.0098742018 Force max component initial, final = 0.10577437 0.0024461255 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 55 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043233 | 0.043233 | 0.043233 | 0.0 | 92.56 Bond | 1.3018e-05 | 1.3018e-05 | 1.3018e-05 | 0.0 | 0.03 Kspace | 0.00024674 | 0.00024674 | 0.00024674 | 0.0 | 0.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029611 | 0.0029611 | 0.0029611 | 0.0 | 6.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002527 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25340 ave 25340 max 25340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25340 Ave neighs/atom = 1267 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 74 =========================== Changing box ... triclinic box = (-4.2813588e-06 -4.2431142e-06 -4.3048446e-06) to (7.013409 7.0486522 7.0486523) with tilt (3.5938804e-13 2.1411221e-08 -1.6843126e-12) triclinic box = (-4.2813588e-06 -4.2218986e-06 -4.3048446e-06) to (7.013409 7.0134089 7.0486523) with tilt (3.5938804e-13 2.1411221e-08 -1.6843126e-12) triclinic box = (-4.2813588e-06 -4.2218986e-06 -4.2833204e-06) to (7.013409 7.0134089 7.013409) with tilt (3.5938804e-13 2.1411221e-08 -1.6843126e-12) triclinic box = (-4.2813588e-06 -4.2218986e-06 -4.2833204e-06) to (7.013409 7.0134089 7.013409) with tilt (3.5759109e-13 2.1411221e-08 -1.6843126e-12) triclinic box = (-4.2813588e-06 -4.2218986e-06 -4.2833204e-06) to (7.013409 7.0134089 7.013409) with tilt (3.5759109e-13 2.1304164e-08 -1.6843126e-12) triclinic box = (-4.2813588e-06 -4.2218986e-06 -4.2833204e-06) to (7.013409 7.0134089 7.013409) with tilt (3.5759109e-13 2.1304164e-08 -1.6758911e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18104996 estimated absolute RMS force accuracy = 1.5704795e-05 estimated relative force accuracy = 1.0906376e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.10865371 -12.183361 487259.24 433911.25 487990.46 0.0073448758 4402.0933 -0.0013217595 -12.183361 487259.24 433911.25 487990.46 0.0073448758 4402.0933 -0.0013217595 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25600 ave 25600 max 25600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25600 Ave neighs/atom = 1280 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2824345e-06 -4.2218986e-06 -4.2833204e-06) to (7.0151712 7.0134089 7.013409) with tilt (3.5759109e-13 2.1304164e-08 -1.6758911e-12) triclinic box = (-4.2824345e-06 -4.2229594e-06 -4.2833204e-06) to (7.0151712 7.0151711 7.013409) with tilt (3.5759109e-13 2.1304164e-08 -1.6758911e-12) triclinic box = (-4.2824345e-06 -4.2229594e-06 -4.2843966e-06) to (7.0151712 7.0151711 7.0151712) with tilt (3.5759109e-13 2.1304164e-08 -1.6758911e-12) triclinic box = (-4.2824345e-06 -4.2229594e-06 -4.2843966e-06) to (7.0151712 7.0151711 7.0151712) with tilt (3.5768094e-13 2.1304164e-08 -1.6758911e-12) triclinic box = (-4.2824345e-06 -4.2229594e-06 -4.2843966e-06) to (7.0151712 7.0151711 7.0151712) with tilt (3.5768094e-13 2.1309517e-08 -1.6758911e-12) triclinic box = (-4.2824345e-06 -4.2229594e-06 -4.2843966e-06) to (7.0151712 7.0151711 7.0151712) with tilt (3.5768094e-13 2.1309517e-08 -1.6763121e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18104736 estimated absolute RMS force accuracy = 1.5703852e-05 estimated relative force accuracy = 1.0905722e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.10303824 -12.182341 486143.92 432846.31 486873.72 0.016398652 4458.9261 0.018757773 -12.182341 486143.92 432846.31 486873.72 0.016398652 4458.9261 0.018757773 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25584 ave 25584 max 25584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25584 Ave neighs/atom = 1279.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2835102e-06 -4.2229594e-06 -4.2843966e-06) to (7.0169333 7.0151711 7.0151712) with tilt (3.5768094e-13 2.1309517e-08 -1.6763121e-12) triclinic box = (-4.2835102e-06 -4.2240201e-06 -4.2843966e-06) to (7.0169333 7.0169333 7.0151712) with tilt (3.5768094e-13 2.1309517e-08 -1.6763121e-12) triclinic box = (-4.2835102e-06 -4.2240201e-06 -4.2854728e-06) to (7.0169333 7.0169333 7.0169333) with tilt (3.5768094e-13 2.1309517e-08 -1.6763121e-12) triclinic box = (-4.2835102e-06 -4.2240201e-06 -4.2854728e-06) to (7.0169333 7.0169333 7.0169333) with tilt (3.5777079e-13 2.1309517e-08 -1.6763121e-12) triclinic box = (-4.2835102e-06 -4.2240201e-06 -4.2854728e-06) to (7.0169333 7.0169333 7.0169333) with tilt (3.5777079e-13 2.131487e-08 -1.6763121e-12) triclinic box = (-4.2835102e-06 -4.2240201e-06 -4.2854728e-06) to (7.0169333 7.0169333 7.0169333) with tilt (3.5777079e-13 2.131487e-08 -1.6767332e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18104476 estimated absolute RMS force accuracy = 1.5702911e-05 estimated relative force accuracy = 1.0905068e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.097438486 -12.181332 485030.54 431782.07 485758.21 0.0033147096 4515.2411 -0.0071671393 -12.181332 485030.54 431782.07 485758.21 0.0033147096 4515.2411 -0.0071671393 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25568 ave 25568 max 25568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25568 Ave neighs/atom = 1278.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.284586e-06 -4.2240201e-06 -4.2854728e-06) to (7.0186955 7.0169333 7.0169333) with tilt (3.5777079e-13 2.131487e-08 -1.6767332e-12) triclinic box = (-4.284586e-06 -4.2250809e-06 -4.2854728e-06) to (7.0186955 7.0186954 7.0169333) with tilt (3.5777079e-13 2.131487e-08 -1.6767332e-12) triclinic box = (-4.284586e-06 -4.2250809e-06 -4.286549e-06) to (7.0186955 7.0186954 7.0186955) with tilt (3.5777079e-13 2.131487e-08 -1.6767332e-12) triclinic box = (-4.284586e-06 -4.2250809e-06 -4.286549e-06) to (7.0186955 7.0186954 7.0186955) with tilt (3.5786064e-13 2.131487e-08 -1.6767332e-12) triclinic box = (-4.284586e-06 -4.2250809e-06 -4.286549e-06) to (7.0186955 7.0186954 7.0186955) with tilt (3.5786064e-13 2.1320223e-08 -1.6767332e-12) triclinic box = (-4.284586e-06 -4.2250809e-06 -4.286549e-06) to (7.0186955 7.0186954 7.0186955) with tilt (3.5786064e-13 2.1320223e-08 -1.6771543e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18104216 estimated absolute RMS force accuracy = 1.570197e-05 estimated relative force accuracy = 1.0904415e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.091846355 -12.180309 483920.4 430721.44 484645.23 0.021364198 4571.7488 -0.011927037 -12.180309 483920.4 430721.44 484645.23 0.021364198 4571.7488 -0.011927037 Loop time of 3.31e-07 on 1 procs for 0 steps with 20 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25544 ave 25544 max 25544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25544 Ave neighs/atom = 1277.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2856617e-06 -4.2250809e-06 -4.286549e-06) to (7.0204577 7.0186954 7.0186955) with tilt (3.5786064e-13 2.1320223e-08 -1.6771543e-12) triclinic box = (-4.2856617e-06 -4.2261417e-06 -4.286549e-06) to (7.0204577 7.0204576 7.0186955) with tilt (3.5786064e-13 2.1320223e-08 -1.6771543e-12) triclinic box = (-4.2856617e-06 -4.2261417e-06 -4.2876253e-06) to (7.0204577 7.0204576 7.0204577) with tilt (3.5786064e-13 2.1320223e-08 -1.6771543e-12) triclinic box = (-4.2856617e-06 -4.2261417e-06 -4.2876253e-06) to (7.0204577 7.0204576 7.0204577) with tilt (3.5795048e-13 2.1320223e-08 -1.6771543e-12) triclinic box = (-4.2856617e-06 -4.2261417e-06 -4.2876253e-06) to (7.0204577 7.0204576 7.0204577) with tilt (3.5795048e-13 2.1325576e-08 -1.6771543e-12) triclinic box = (-4.2856617e-06 -4.2261417e-06 -4.2876253e-06) to (7.0204577 7.0204576 7.0204577) with tilt (3.5795048e-13 2.1325576e-08 -1.6775754e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18103956 estimated absolute RMS force accuracy = 1.570103e-05 estimated relative force accuracy = 1.0903762e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.086277463 -12.179284 482812.54 429663.41 483535.95 0.0065190816 4627.8407 -0.012904105 -12.179284 482812.54 429663.41 483535.95 0.0065190816 4627.8407 -0.012904105 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25544 ave 25544 max 25544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25544 Ave neighs/atom = 1277.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2867374e-06 -4.2261417e-06 -4.2876253e-06) to (7.0222198 7.0204576 7.0204577) with tilt (3.5795048e-13 2.1325576e-08 -1.6775754e-12) triclinic box = (-4.2867374e-06 -4.2272025e-06 -4.2876253e-06) to (7.0222198 7.0222198 7.0204577) with tilt (3.5795048e-13 2.1325576e-08 -1.6775754e-12) triclinic box = (-4.2867374e-06 -4.2272025e-06 -4.2887015e-06) to (7.0222198 7.0222198 7.0222198) with tilt (3.5795048e-13 2.1325576e-08 -1.6775754e-12) triclinic box = (-4.2867374e-06 -4.2272025e-06 -4.2887015e-06) to (7.0222198 7.0222198 7.0222198) with tilt (3.5804033e-13 2.1325576e-08 -1.6775754e-12) triclinic box = (-4.2867374e-06 -4.2272025e-06 -4.2887015e-06) to (7.0222198 7.0222198 7.0222198) with tilt (3.5804033e-13 2.1330928e-08 -1.6775754e-12) triclinic box = (-4.2867374e-06 -4.2272025e-06 -4.2887015e-06) to (7.0222198 7.0222198 7.0222198) with tilt (3.5804033e-13 2.1330928e-08 -1.6779965e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18103696 estimated absolute RMS force accuracy = 1.5700091e-05 estimated relative force accuracy = 1.090311e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.08071696 -12.178272 481705.97 428606.47 482427.62 0.0075874585 4684.0912 -0.0095099487 -12.178272 481705.97 428606.47 482427.62 0.0075874585 4684.0912 -0.0095099487 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25528 ave 25528 max 25528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25528 Ave neighs/atom = 1276.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2878131e-06 -4.2272025e-06 -4.2887015e-06) to (7.023982 7.0222198 7.0222198) with tilt (3.5804033e-13 2.1330928e-08 -1.6779965e-12) triclinic box = (-4.2878131e-06 -4.2282633e-06 -4.2887015e-06) to (7.023982 7.0239819 7.0222198) with tilt (3.5804033e-13 2.1330928e-08 -1.6779965e-12) triclinic box = (-4.2878131e-06 -4.2282633e-06 -4.2897777e-06) to (7.023982 7.0239819 7.023982) with tilt (3.5804033e-13 2.1330928e-08 -1.6779965e-12) triclinic box = (-4.2878131e-06 -4.2282633e-06 -4.2897777e-06) to (7.023982 7.0239819 7.023982) with tilt (3.5813018e-13 2.1330928e-08 -1.6779965e-12) triclinic box = (-4.2878131e-06 -4.2282633e-06 -4.2897777e-06) to (7.023982 7.0239819 7.023982) with tilt (3.5813018e-13 2.1336281e-08 -1.6779965e-12) triclinic box = (-4.2878131e-06 -4.2282633e-06 -4.2897777e-06) to (7.023982 7.0239819 7.023982) with tilt (3.5813018e-13 2.1336281e-08 -1.6784175e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18103436 estimated absolute RMS force accuracy = 1.5699153e-05 estimated relative force accuracy = 1.0902459e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.075176499 -12.177243 480603.21 427552.35 481322.5 0.013073259 4739.7621 -0.029137203 -12.177243 480603.21 427552.35 481322.5 0.013073259 4739.7621 -0.029137203 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25528 ave 25528 max 25528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25528 Ave neighs/atom = 1276.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2888888e-06 -4.2282633e-06 -4.2897777e-06) to (7.0257441 7.0239819 7.023982) with tilt (3.5813018e-13 2.1336281e-08 -1.6784175e-12) triclinic box = (-4.2888888e-06 -4.229324e-06 -4.2897777e-06) to (7.0257441 7.0257441 7.023982) with tilt (3.5813018e-13 2.1336281e-08 -1.6784175e-12) triclinic box = (-4.2888888e-06 -4.229324e-06 -4.2908539e-06) to (7.0257441 7.0257441 7.0257441) with tilt (3.5813018e-13 2.1336281e-08 -1.6784175e-12) triclinic box = (-4.2888888e-06 -4.229324e-06 -4.2908539e-06) to (7.0257441 7.0257441 7.0257441) with tilt (3.5822002e-13 2.1336281e-08 -1.6784175e-12) triclinic box = (-4.2888888e-06 -4.229324e-06 -4.2908539e-06) to (7.0257441 7.0257441 7.0257441) with tilt (3.5822002e-13 2.1341634e-08 -1.6784175e-12) triclinic box = (-4.2888888e-06 -4.229324e-06 -4.2908539e-06) to (7.0257441 7.0257441 7.0257441) with tilt (3.5822002e-13 2.1341634e-08 -1.6788386e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18103176 estimated absolute RMS force accuracy = 1.5698216e-05 estimated relative force accuracy = 1.0901808e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.069644356 -12.176212 479502.65 426501.56 480220.65 0.021258311 4794.7154 -0.0061329283 -12.176212 479502.65 426501.56 480220.65 0.021258311 4794.7154 -0.0061329283 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25504 ave 25504 max 25504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25504 Ave neighs/atom = 1275.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2899645e-06 -4.229324e-06 -4.2908539e-06) to (7.0275063 7.0257441 7.0257441) with tilt (3.5822002e-13 2.1341634e-08 -1.6788386e-12) triclinic box = (-4.2899645e-06 -4.2303848e-06 -4.2908539e-06) to (7.0275063 7.0275062 7.0257441) with tilt (3.5822002e-13 2.1341634e-08 -1.6788386e-12) triclinic box = (-4.2899645e-06 -4.2303848e-06 -4.2919301e-06) to (7.0275063 7.0275062 7.0275063) with tilt (3.5822002e-13 2.1341634e-08 -1.6788386e-12) triclinic box = (-4.2899645e-06 -4.2303848e-06 -4.2919301e-06) to (7.0275063 7.0275062 7.0275063) with tilt (3.5830987e-13 2.1341634e-08 -1.6788386e-12) triclinic box = (-4.2899645e-06 -4.2303848e-06 -4.2919301e-06) to (7.0275063 7.0275062 7.0275063) with tilt (3.5830987e-13 2.1346987e-08 -1.6788386e-12) triclinic box = (-4.2899645e-06 -4.2303848e-06 -4.2919301e-06) to (7.0275063 7.0275062 7.0275063) with tilt (3.5830987e-13 2.1346987e-08 -1.6792597e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18102917 estimated absolute RMS force accuracy = 1.569728e-05 estimated relative force accuracy = 1.0901158e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.064129486 -12.175183 478404.11 425452.78 479120.33 -0.001371756 4850.187 -0.0063106397 -12.175183 478404.11 425452.78 479120.33 -0.001371756 4850.187 -0.0063106397 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25504 ave 25504 max 25504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25504 Ave neighs/atom = 1275.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2910403e-06 -4.2303848e-06 -4.2919301e-06) to (7.0292685 7.0275062 7.0275063) with tilt (3.5830987e-13 2.1346987e-08 -1.6792597e-12) triclinic box = (-4.2910403e-06 -4.2314456e-06 -4.2919301e-06) to (7.0292685 7.0292684 7.0275063) with tilt (3.5830987e-13 2.1346987e-08 -1.6792597e-12) triclinic box = (-4.2910403e-06 -4.2314456e-06 -4.2930063e-06) to (7.0292685 7.0292684 7.0292685) with tilt (3.5830987e-13 2.1346987e-08 -1.6792597e-12) triclinic box = (-4.2910403e-06 -4.2314456e-06 -4.2930063e-06) to (7.0292685 7.0292684 7.0292685) with tilt (3.5839972e-13 2.1346987e-08 -1.6792597e-12) triclinic box = (-4.2910403e-06 -4.2314456e-06 -4.2930063e-06) to (7.0292685 7.0292684 7.0292685) with tilt (3.5839972e-13 2.135234e-08 -1.6792597e-12) triclinic box = (-4.2910403e-06 -4.2314456e-06 -4.2930063e-06) to (7.0292685 7.0292684 7.0292685) with tilt (3.5839972e-13 2.135234e-08 -1.6796808e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18102657 estimated absolute RMS force accuracy = 1.5696345e-05 estimated relative force accuracy = 1.0900508e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.058628915 -12.174151 477308.76 424406.81 478022.98 0.025050086 4905.0804 -0.011419391 -12.174151 477308.76 424406.81 478022.98 0.025050086 4905.0804 -0.011419391 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25488 ave 25488 max 25488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25488 Ave neighs/atom = 1274.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.292116e-06 -4.2314456e-06 -4.2930063e-06) to (7.0310306 7.0292684 7.0292685) with tilt (3.5839972e-13 2.135234e-08 -1.6796808e-12) triclinic box = (-4.292116e-06 -4.2325064e-06 -4.2930063e-06) to (7.0310306 7.0310306 7.0292685) with tilt (3.5839972e-13 2.135234e-08 -1.6796808e-12) triclinic box = (-4.292116e-06 -4.2325064e-06 -4.2940825e-06) to (7.0310306 7.0310306 7.0310306) with tilt (3.5839972e-13 2.135234e-08 -1.6796808e-12) triclinic box = (-4.292116e-06 -4.2325064e-06 -4.2940825e-06) to (7.0310306 7.0310306 7.0310306) with tilt (3.5848957e-13 2.135234e-08 -1.6796808e-12) triclinic box = (-4.292116e-06 -4.2325064e-06 -4.2940825e-06) to (7.0310306 7.0310306 7.0310306) with tilt (3.5848957e-13 2.1357693e-08 -1.6796808e-12) triclinic box = (-4.292116e-06 -4.2325064e-06 -4.2940825e-06) to (7.0310306 7.0310306 7.0310306) with tilt (3.5848957e-13 2.1357693e-08 -1.6801018e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18102397 estimated absolute RMS force accuracy = 1.569541e-05 estimated relative force accuracy = 1.0899859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.053148132 -12.17312 476215.25 423362.56 476926.74 0.006448649 4959.7689 -0.019954475 -12.17312 476215.25 423362.56 476926.74 0.006448649 4959.7689 -0.019954475 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25480 ave 25480 max 25480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25480 Ave neighs/atom = 1274 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2931917e-06 -4.2325064e-06 -4.2940825e-06) to (7.0327928 7.0310306 7.0310306) with tilt (3.5848957e-13 2.1357693e-08 -1.6801018e-12) triclinic box = (-4.2931917e-06 -4.2335671e-06 -4.2940825e-06) to (7.0327928 7.0327927 7.0310306) with tilt (3.5848957e-13 2.1357693e-08 -1.6801018e-12) triclinic box = (-4.2931917e-06 -4.2335671e-06 -4.2951587e-06) to (7.0327928 7.0327927 7.0327928) with tilt (3.5848957e-13 2.1357693e-08 -1.6801018e-12) triclinic box = (-4.2931917e-06 -4.2335671e-06 -4.2951587e-06) to (7.0327928 7.0327927 7.0327928) with tilt (3.5857941e-13 2.1357693e-08 -1.6801018e-12) triclinic box = (-4.2931917e-06 -4.2335671e-06 -4.2951587e-06) to (7.0327928 7.0327927 7.0327928) with tilt (3.5857941e-13 2.1363045e-08 -1.6801018e-12) triclinic box = (-4.2931917e-06 -4.2335671e-06 -4.2951587e-06) to (7.0327928 7.0327927 7.0327928) with tilt (3.5857941e-13 2.1363045e-08 -1.6805229e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18102138 estimated absolute RMS force accuracy = 1.5694476e-05 estimated relative force accuracy = 1.0899211e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.047671676 -12.172078 475124.28 422323.03 475834.03 0.021915798 5014.3602 -0.021360556 -12.172078 475124.28 422323.03 475834.03 0.021915798 5014.3602 -0.021360556 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25464 ave 25464 max 25464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25464 Ave neighs/atom = 1273.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2942674e-06 -4.2335671e-06 -4.2951587e-06) to (7.034555 7.0327927 7.0327928) with tilt (3.5857941e-13 2.1363045e-08 -1.6805229e-12) triclinic box = (-4.2942674e-06 -4.2346279e-06 -4.2951587e-06) to (7.034555 7.0345549 7.0327928) with tilt (3.5857941e-13 2.1363045e-08 -1.6805229e-12) triclinic box = (-4.2942674e-06 -4.2346279e-06 -4.2962349e-06) to (7.034555 7.0345549 7.034555) with tilt (3.5857941e-13 2.1363045e-08 -1.6805229e-12) triclinic box = (-4.2942674e-06 -4.2346279e-06 -4.2962349e-06) to (7.034555 7.0345549 7.034555) with tilt (3.5866926e-13 2.1363045e-08 -1.6805229e-12) triclinic box = (-4.2942674e-06 -4.2346279e-06 -4.2962349e-06) to (7.034555 7.0345549 7.034555) with tilt (3.5866926e-13 2.1368398e-08 -1.6805229e-12) triclinic box = (-4.2942674e-06 -4.2346279e-06 -4.2962349e-06) to (7.034555 7.0345549 7.034555) with tilt (3.5866926e-13 2.1368398e-08 -1.680944e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18101878 estimated absolute RMS force accuracy = 1.5693544e-05 estimated relative force accuracy = 1.0898563e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.042209958 -12.171036 474035.54 421283.93 474745.07 0.013042791 5069.7417 -0.0058455847 -12.171036 474035.54 421283.93 474745.07 0.013042791 5069.7417 -0.0058455847 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25464 ave 25464 max 25464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25464 Ave neighs/atom = 1273.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2953431e-06 -4.2346279e-06 -4.2962349e-06) to (7.0363171 7.0345549 7.034555) with tilt (3.5866926e-13 2.1368398e-08 -1.680944e-12) triclinic box = (-4.2953431e-06 -4.2356887e-06 -4.2962349e-06) to (7.0363171 7.0363171 7.034555) with tilt (3.5866926e-13 2.1368398e-08 -1.680944e-12) triclinic box = (-4.2953431e-06 -4.2356887e-06 -4.2973112e-06) to (7.0363171 7.0363171 7.0363171) with tilt (3.5866926e-13 2.1368398e-08 -1.680944e-12) triclinic box = (-4.2953431e-06 -4.2356887e-06 -4.2973112e-06) to (7.0363171 7.0363171 7.0363171) with tilt (3.5875911e-13 2.1368398e-08 -1.680944e-12) triclinic box = (-4.2953431e-06 -4.2356887e-06 -4.2973112e-06) to (7.0363171 7.0363171 7.0363171) with tilt (3.5875911e-13 2.1373751e-08 -1.680944e-12) triclinic box = (-4.2953431e-06 -4.2356887e-06 -4.2973112e-06) to (7.0363171 7.0363171 7.0363171) with tilt (3.5875911e-13 2.1373751e-08 -1.6813651e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18101619 estimated absolute RMS force accuracy = 1.5692612e-05 estimated relative force accuracy = 1.0897916e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.036777233 -12.170002 472949.13 420245.7 473656.06 -0.0056710876 5124.4637 -0.0085302134 -12.170002 472949.13 420245.7 473656.06 -0.0056710876 5124.4637 -0.0085302134 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25436 ave 25436 max 25436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25436 Ave neighs/atom = 1271.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2964189e-06 -4.2356887e-06 -4.2973112e-06) to (7.0380793 7.0363171 7.0363171) with tilt (3.5875911e-13 2.1373751e-08 -1.6813651e-12) triclinic box = (-4.2964189e-06 -4.2367495e-06 -4.2973112e-06) to (7.0380793 7.0380792 7.0363171) with tilt (3.5875911e-13 2.1373751e-08 -1.6813651e-12) triclinic box = (-4.2964189e-06 -4.2367495e-06 -4.2983874e-06) to (7.0380793 7.0380792 7.0380793) with tilt (3.5875911e-13 2.1373751e-08 -1.6813651e-12) triclinic box = (-4.2964189e-06 -4.2367495e-06 -4.2983874e-06) to (7.0380793 7.0380792 7.0380793) with tilt (3.5884895e-13 2.1373751e-08 -1.6813651e-12) triclinic box = (-4.2964189e-06 -4.2367495e-06 -4.2983874e-06) to (7.0380793 7.0380792 7.0380793) with tilt (3.5884895e-13 2.1379104e-08 -1.6813651e-12) triclinic box = (-4.2964189e-06 -4.2367495e-06 -4.2983874e-06) to (7.0380793 7.0380792 7.0380793) with tilt (3.5884895e-13 2.1379104e-08 -1.6817862e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18101359 estimated absolute RMS force accuracy = 1.5691681e-05 estimated relative force accuracy = 1.0897269e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.03134516 -12.168948 471866.42 419211.8 472569.67 0.02412514 5178.7318 0.023709922 -12.168948 471866.42 419211.8 472569.67 0.02412514 5178.7318 0.023709922 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25416 ave 25416 max 25416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25416 Ave neighs/atom = 1270.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2974946e-06 -4.2367495e-06 -4.2983874e-06) to (7.0398414 7.0380792 7.0380793) with tilt (3.5884895e-13 2.1379104e-08 -1.6817862e-12) triclinic box = (-4.2974946e-06 -4.2378103e-06 -4.2983874e-06) to (7.0398414 7.0398414 7.0380793) with tilt (3.5884895e-13 2.1379104e-08 -1.6817862e-12) triclinic box = (-4.2974946e-06 -4.2378103e-06 -4.2994636e-06) to (7.0398414 7.0398414 7.0398414) with tilt (3.5884895e-13 2.1379104e-08 -1.6817862e-12) triclinic box = (-4.2974946e-06 -4.2378103e-06 -4.2994636e-06) to (7.0398414 7.0398414 7.0398414) with tilt (3.589388e-13 2.1379104e-08 -1.6817862e-12) triclinic box = (-4.2974946e-06 -4.2378103e-06 -4.2994636e-06) to (7.0398414 7.0398414 7.0398414) with tilt (3.589388e-13 2.1384457e-08 -1.6817862e-12) triclinic box = (-4.2974946e-06 -4.2378103e-06 -4.2994636e-06) to (7.0398414 7.0398414 7.0398414) with tilt (3.589388e-13 2.1384457e-08 -1.6822072e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.181011 estimated absolute RMS force accuracy = 1.5690751e-05 estimated relative force accuracy = 1.0896623e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.025930704 -12.16791 470784.04 418179.46 471485.64 0.0021859575 5233.1116 0.0041963767 -12.16791 470784.04 418179.46 471485.64 0.0021859575 5233.1116 0.0041963767 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25404 ave 25404 max 25404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25404 Ave neighs/atom = 1270.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.2985703e-06 -4.2378103e-06 -4.2994636e-06) to (7.0416036 7.0398414 7.0398414) with tilt (3.589388e-13 2.1384457e-08 -1.6822072e-12) triclinic box = (-4.2985703e-06 -4.238871e-06 -4.2994636e-06) to (7.0416036 7.0416035 7.0398414) with tilt (3.589388e-13 2.1384457e-08 -1.6822072e-12) triclinic box = (-4.2985703e-06 -4.238871e-06 -4.3005398e-06) to (7.0416036 7.0416035 7.0416036) with tilt (3.589388e-13 2.1384457e-08 -1.6822072e-12) triclinic box = (-4.2985703e-06 -4.238871e-06 -4.3005398e-06) to (7.0416036 7.0416035 7.0416036) with tilt (3.5902865e-13 2.1384457e-08 -1.6822072e-12) triclinic box = (-4.2985703e-06 -4.238871e-06 -4.3005398e-06) to (7.0416036 7.0416035 7.0416036) with tilt (3.5902865e-13 2.1389809e-08 -1.6822072e-12) triclinic box = (-4.2985703e-06 -4.238871e-06 -4.3005398e-06) to (7.0416036 7.0416035 7.0416036) with tilt (3.5902865e-13 2.1389809e-08 -1.6826283e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18100841 estimated absolute RMS force accuracy = 1.5689822e-05 estimated relative force accuracy = 1.0895978e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.020532659 -12.166858 469705.14 417149.41 470404.63 -0.013053009 5286.8973 -0.02044628 -12.166858 469705.14 417149.41 470404.63 -0.013053009 5286.8973 -0.02044628 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25400 ave 25400 max 25400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25400 Ave neighs/atom = 1270 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.299646e-06 -4.238871e-06 -4.3005398e-06) to (7.0433658 7.0416035 7.0416036) with tilt (3.5902865e-13 2.1389809e-08 -1.6826283e-12) triclinic box = (-4.299646e-06 -4.2399318e-06 -4.3005398e-06) to (7.0433658 7.0433657 7.0416036) with tilt (3.5902865e-13 2.1389809e-08 -1.6826283e-12) triclinic box = (-4.299646e-06 -4.2399318e-06 -4.301616e-06) to (7.0433658 7.0433657 7.0433658) with tilt (3.5902865e-13 2.1389809e-08 -1.6826283e-12) triclinic box = (-4.299646e-06 -4.2399318e-06 -4.301616e-06) to (7.0433658 7.0433657 7.0433658) with tilt (3.5911849e-13 2.1389809e-08 -1.6826283e-12) triclinic box = (-4.299646e-06 -4.2399318e-06 -4.301616e-06) to (7.0433658 7.0433657 7.0433658) with tilt (3.5911849e-13 2.1395162e-08 -1.6826283e-12) triclinic box = (-4.299646e-06 -4.2399318e-06 -4.301616e-06) to (7.0433658 7.0433657 7.0433658) with tilt (3.5911849e-13 2.1395162e-08 -1.6830494e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18100582 estimated absolute RMS force accuracy = 1.5688893e-05 estimated relative force accuracy = 1.0895333e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.015149393 -12.16581 468627.7 416120.92 469325.16 0.010401033 5340.7975 -0.013668534 -12.16581 468627.7 416120.92 469325.16 0.010401033 5340.7975 -0.013668534 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25372 ave 25372 max 25372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25372 Ave neighs/atom = 1268.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3007217e-06 -4.2399318e-06 -4.301616e-06) to (7.0451279 7.0433657 7.0433658) with tilt (3.5911849e-13 2.1395162e-08 -1.6830494e-12) triclinic box = (-4.3007217e-06 -4.2409926e-06 -4.301616e-06) to (7.0451279 7.0451279 7.0433658) with tilt (3.5911849e-13 2.1395162e-08 -1.6830494e-12) triclinic box = (-4.3007217e-06 -4.2409926e-06 -4.3026922e-06) to (7.0451279 7.0451279 7.0451279) with tilt (3.5911849e-13 2.1395162e-08 -1.6830494e-12) triclinic box = (-4.3007217e-06 -4.2409926e-06 -4.3026922e-06) to (7.0451279 7.0451279 7.0451279) with tilt (3.5920834e-13 2.1395162e-08 -1.6830494e-12) triclinic box = (-4.3007217e-06 -4.2409926e-06 -4.3026922e-06) to (7.0451279 7.0451279 7.0451279) with tilt (3.5920834e-13 2.1400515e-08 -1.6830494e-12) triclinic box = (-4.3007217e-06 -4.2409926e-06 -4.3026922e-06) to (7.0451279 7.0451279 7.0451279) with tilt (3.5920834e-13 2.1400515e-08 -1.6834705e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18100322 estimated absolute RMS force accuracy = 1.5687966e-05 estimated relative force accuracy = 1.0894689e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.0097804169 -12.164755 467552.6 415096.14 468248.99 0.04674354 5394.3158 -0.038063175 -12.164755 467552.6 415096.14 468248.99 0.04674354 5394.3158 -0.038063175 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25352 ave 25352 max 25352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25352 Ave neighs/atom = 1267.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3017974e-06 -4.2409926e-06 -4.3026922e-06) to (7.0468901 7.0451279 7.0451279) with tilt (3.5920834e-13 2.1400515e-08 -1.6834705e-12) triclinic box = (-4.3017974e-06 -4.2420534e-06 -4.3026922e-06) to (7.0468901 7.04689 7.0451279) with tilt (3.5920834e-13 2.1400515e-08 -1.6834705e-12) triclinic box = (-4.3017974e-06 -4.2420534e-06 -4.3037684e-06) to (7.0468901 7.04689 7.0468901) with tilt (3.5920834e-13 2.1400515e-08 -1.6834705e-12) triclinic box = (-4.3017974e-06 -4.2420534e-06 -4.3037684e-06) to (7.0468901 7.04689 7.0468901) with tilt (3.5929819e-13 2.1400515e-08 -1.6834705e-12) triclinic box = (-4.3017974e-06 -4.2420534e-06 -4.3037684e-06) to (7.0468901 7.04689 7.0468901) with tilt (3.5929819e-13 2.1405868e-08 -1.6834705e-12) triclinic box = (-4.3017974e-06 -4.2420534e-06 -4.3037684e-06) to (7.0468901 7.04689 7.0468901) with tilt (3.5929819e-13 2.1405868e-08 -1.6838915e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18100063 estimated absolute RMS force accuracy = 1.5687039e-05 estimated relative force accuracy = 1.0894046e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.0051642924 -12.1637 466480.23 414072.95 467174.83 -0.020998487 5447.9453 -0.0096371797 -12.1637 466480.23 414072.95 467174.83 -0.020998487 5447.9453 -0.0096371797 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25340 ave 25340 max 25340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25340 Ave neighs/atom = 1267 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3028732e-06 -4.2420534e-06 -4.3037684e-06) to (7.0486523 7.04689 7.0468901) with tilt (3.5929819e-13 2.1405868e-08 -1.6838915e-12) triclinic box = (-4.3028732e-06 -4.2431142e-06 -4.3037684e-06) to (7.0486523 7.0486522 7.0468901) with tilt (3.5929819e-13 2.1405868e-08 -1.6838915e-12) triclinic box = (-4.3028732e-06 -4.2431142e-06 -4.3048446e-06) to (7.0486523 7.0486522 7.0486523) with tilt (3.5929819e-13 2.1405868e-08 -1.6838915e-12) triclinic box = (-4.3028732e-06 -4.2431142e-06 -4.3048446e-06) to (7.0486523 7.0486522 7.0486523) with tilt (3.5938804e-13 2.1405868e-08 -1.6838915e-12) triclinic box = (-4.3028732e-06 -4.2431142e-06 -4.3048446e-06) to (7.0486523 7.0486522 7.0486523) with tilt (3.5938804e-13 2.1411221e-08 -1.6838915e-12) triclinic box = (-4.3028732e-06 -4.2431142e-06 -4.3048446e-06) to (7.0486523 7.0486522 7.0486523) with tilt (3.5938804e-13 2.1411221e-08 -1.6843126e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18099804 estimated absolute RMS force accuracy = 1.5686113e-05 estimated relative force accuracy = 1.0893403e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.0024461255 -12.162646 465409.67 413051.28 466102.49 -0.012159737 5501.1155 -0.014417723 -12.162646 465409.67 413051.28 466102.49 -0.012159737 5501.1155 -0.014417723 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25328 ave 25328 max 25328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25328 Ave neighs/atom = 1266.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3039489e-06 -4.2431142e-06 -4.3048446e-06) to (7.0504144 7.0486522 7.0486523) with tilt (3.5938804e-13 2.1411221e-08 -1.6843126e-12) triclinic box = (-4.3039489e-06 -4.2441749e-06 -4.3048446e-06) to (7.0504144 7.0504144 7.0486523) with tilt (3.5938804e-13 2.1411221e-08 -1.6843126e-12) triclinic box = (-4.3039489e-06 -4.2441749e-06 -4.3059208e-06) to (7.0504144 7.0504144 7.0504144) with tilt (3.5938804e-13 2.1411221e-08 -1.6843126e-12) triclinic box = (-4.3039489e-06 -4.2441749e-06 -4.3059208e-06) to (7.0504144 7.0504144 7.0504144) with tilt (3.5947788e-13 2.1411221e-08 -1.6843126e-12) triclinic box = (-4.3039489e-06 -4.2441749e-06 -4.3059208e-06) to (7.0504144 7.0504144 7.0504144) with tilt (3.5947788e-13 2.1416573e-08 -1.6843126e-12) triclinic box = (-4.3039489e-06 -4.2441749e-06 -4.3059208e-06) to (7.0504144 7.0504144 7.0504144) with tilt (3.5947788e-13 2.1416573e-08 -1.6847337e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18099545 estimated absolute RMS force accuracy = 1.5685189e-05 estimated relative force accuracy = 1.0892761e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.0077142851 -12.161589 464341.69 412032.65 465032.49 -0.021244226 5554.2186 -0.0044082618 -12.161589 464341.69 412032.65 465032.49 -0.021244226 5554.2186 -0.0044082618 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25316 ave 25316 max 25316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25316 Ave neighs/atom = 1265.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3050246e-06 -4.2441749e-06 -4.3059208e-06) to (7.0521766 7.0504144 7.0504144) with tilt (3.5947788e-13 2.1416573e-08 -1.6847337e-12) triclinic box = (-4.3050246e-06 -4.2452357e-06 -4.3059208e-06) to (7.0521766 7.0521765 7.0504144) with tilt (3.5947788e-13 2.1416573e-08 -1.6847337e-12) triclinic box = (-4.3050246e-06 -4.2452357e-06 -4.3069971e-06) to (7.0521766 7.0521765 7.0521766) with tilt (3.5947788e-13 2.1416573e-08 -1.6847337e-12) triclinic box = (-4.3050246e-06 -4.2452357e-06 -4.3069971e-06) to (7.0521766 7.0521765 7.0521766) with tilt (3.5956773e-13 2.1416573e-08 -1.6847337e-12) triclinic box = (-4.3050246e-06 -4.2452357e-06 -4.3069971e-06) to (7.0521766 7.0521765 7.0521766) with tilt (3.5956773e-13 2.1421926e-08 -1.6847337e-12) triclinic box = (-4.3050246e-06 -4.2452357e-06 -4.3069971e-06) to (7.0521766 7.0521765 7.0521766) with tilt (3.5956773e-13 2.1421926e-08 -1.6851548e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18099287 estimated absolute RMS force accuracy = 1.5684265e-05 estimated relative force accuracy = 1.0892119e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.013084573 -12.160523 463276.22 411016.62 463964.97 0.0091188492 5607.0249 -0.011404987 -12.160523 463276.22 411016.62 463964.97 0.0091188492 5607.0249 -0.011404987 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25316 ave 25316 max 25316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25316 Ave neighs/atom = 1265.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3061003e-06 -4.2452357e-06 -4.3069971e-06) to (7.0539388 7.0521765 7.0521766) with tilt (3.5956773e-13 2.1421926e-08 -1.6851548e-12) triclinic box = (-4.3061003e-06 -4.2462965e-06 -4.3069971e-06) to (7.0539388 7.0539387 7.0521766) with tilt (3.5956773e-13 2.1421926e-08 -1.6851548e-12) triclinic box = (-4.3061003e-06 -4.2462965e-06 -4.3080733e-06) to (7.0539388 7.0539387 7.0539388) with tilt (3.5956773e-13 2.1421926e-08 -1.6851548e-12) triclinic box = (-4.3061003e-06 -4.2462965e-06 -4.3080733e-06) to (7.0539388 7.0539387 7.0539388) with tilt (3.5965758e-13 2.1421926e-08 -1.6851548e-12) triclinic box = (-4.3061003e-06 -4.2462965e-06 -4.3080733e-06) to (7.0539388 7.0539387 7.0539388) with tilt (3.5965758e-13 2.1427279e-08 -1.6851548e-12) triclinic box = (-4.3061003e-06 -4.2462965e-06 -4.3080733e-06) to (7.0539388 7.0539387 7.0539388) with tilt (3.5965758e-13 2.1427279e-08 -1.6855759e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18099028 estimated absolute RMS force accuracy = 1.5683342e-05 estimated relative force accuracy = 1.0891478e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.018432119 -12.159465 462212.91 410002.03 462899.53 0.028107366 5659.6392 -0.0056272404 -12.159465 462212.91 410002.03 462899.53 0.028107366 5659.6392 -0.0056272404 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25312 ave 25312 max 25312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25312 Ave neighs/atom = 1265.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.307176e-06 -4.2462965e-06 -4.3080733e-06) to (7.0557009 7.0539387 7.0539388) with tilt (3.5965758e-13 2.1427279e-08 -1.6855759e-12) triclinic box = (-4.307176e-06 -4.2473573e-06 -4.3080733e-06) to (7.0557009 7.0557009 7.0539388) with tilt (3.5965758e-13 2.1427279e-08 -1.6855759e-12) triclinic box = (-4.307176e-06 -4.2473573e-06 -4.3091495e-06) to (7.0557009 7.0557009 7.0557009) with tilt (3.5965758e-13 2.1427279e-08 -1.6855759e-12) triclinic box = (-4.307176e-06 -4.2473573e-06 -4.3091495e-06) to (7.0557009 7.0557009 7.0557009) with tilt (3.5974742e-13 2.1427279e-08 -1.6855759e-12) triclinic box = (-4.307176e-06 -4.2473573e-06 -4.3091495e-06) to (7.0557009 7.0557009 7.0557009) with tilt (3.5974742e-13 2.1432632e-08 -1.6855759e-12) triclinic box = (-4.307176e-06 -4.2473573e-06 -4.3091495e-06) to (7.0557009 7.0557009 7.0557009) with tilt (3.5974742e-13 2.1432632e-08 -1.6859969e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18098769 estimated absolute RMS force accuracy = 1.5682419e-05 estimated relative force accuracy = 1.0890837e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.023783189 -12.158396 461152.37 408990.39 461837.62 -0.0094391871 5712.6462 0.0082080744 -12.158396 461152.37 408990.39 461837.62 -0.0094391871 5712.6462 0.0082080744 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25304 ave 25304 max 25304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25304 Ave neighs/atom = 1265.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3082518e-06 -4.2473573e-06 -4.3091495e-06) to (7.0574631 7.0557009 7.0557009) with tilt (3.5974742e-13 2.1432632e-08 -1.6859969e-12) triclinic box = (-4.3082518e-06 -4.248418e-06 -4.3091495e-06) to (7.0574631 7.057463 7.0557009) with tilt (3.5974742e-13 2.1432632e-08 -1.6859969e-12) triclinic box = (-4.3082518e-06 -4.248418e-06 -4.3102257e-06) to (7.0574631 7.057463 7.0574631) with tilt (3.5974742e-13 2.1432632e-08 -1.6859969e-12) triclinic box = (-4.3082518e-06 -4.248418e-06 -4.3102257e-06) to (7.0574631 7.057463 7.0574631) with tilt (3.5983727e-13 2.1432632e-08 -1.6859969e-12) triclinic box = (-4.3082518e-06 -4.248418e-06 -4.3102257e-06) to (7.0574631 7.057463 7.0574631) with tilt (3.5983727e-13 2.1437985e-08 -1.6859969e-12) triclinic box = (-4.3082518e-06 -4.248418e-06 -4.3102257e-06) to (7.0574631 7.057463 7.0574631) with tilt (3.5983727e-13 2.1437985e-08 -1.686418e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809851 estimated absolute RMS force accuracy = 1.5681498e-05 estimated relative force accuracy = 1.0890198e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.029104149 -12.157329 460093.14 407980.54 460776.45 0.022987897 5764.8461 -0.018951397 -12.157329 460093.14 407980.54 460776.45 0.022987897 5764.8461 -0.018951397 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25304 ave 25304 max 25304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25304 Ave neighs/atom = 1265.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3093275e-06 -4.248418e-06 -4.3102257e-06) to (7.0592252 7.057463 7.0574631) with tilt (3.5983727e-13 2.1437985e-08 -1.686418e-12) triclinic box = (-4.3093275e-06 -4.2494788e-06 -4.3102257e-06) to (7.0592252 7.0592252 7.0574631) with tilt (3.5983727e-13 2.1437985e-08 -1.686418e-12) triclinic box = (-4.3093275e-06 -4.2494788e-06 -4.3113019e-06) to (7.0592252 7.0592252 7.0592252) with tilt (3.5983727e-13 2.1437985e-08 -1.686418e-12) triclinic box = (-4.3093275e-06 -4.2494788e-06 -4.3113019e-06) to (7.0592252 7.0592252 7.0592252) with tilt (3.5992712e-13 2.1437985e-08 -1.686418e-12) triclinic box = (-4.3093275e-06 -4.2494788e-06 -4.3113019e-06) to (7.0592252 7.0592252 7.0592252) with tilt (3.5992712e-13 2.1443337e-08 -1.686418e-12) triclinic box = (-4.3093275e-06 -4.2494788e-06 -4.3113019e-06) to (7.0592252 7.0592252 7.0592252) with tilt (3.5992712e-13 2.1443337e-08 -1.6868391e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18098252 estimated absolute RMS force accuracy = 1.5680577e-05 estimated relative force accuracy = 1.0889558e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.034413874 -12.156258 459037.05 406973.38 459718.45 -0.002629038 5816.9201 -0.0074261302 -12.156258 459037.05 406973.38 459718.45 -0.002629038 5816.9201 -0.0074261302 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25292 ave 25292 max 25292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25292 Ave neighs/atom = 1264.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3104032e-06 -4.2494788e-06 -4.3113019e-06) to (7.0609874 7.0592252 7.0592252) with tilt (3.5992712e-13 2.1443337e-08 -1.6868391e-12) triclinic box = (-4.3104032e-06 -4.2505396e-06 -4.3113019e-06) to (7.0609874 7.0609873 7.0592252) with tilt (3.5992712e-13 2.1443337e-08 -1.6868391e-12) triclinic box = (-4.3104032e-06 -4.2505396e-06 -4.3123781e-06) to (7.0609874 7.0609873 7.0609874) with tilt (3.5992712e-13 2.1443337e-08 -1.6868391e-12) triclinic box = (-4.3104032e-06 -4.2505396e-06 -4.3123781e-06) to (7.0609874 7.0609873 7.0609874) with tilt (3.6001696e-13 2.1443337e-08 -1.6868391e-12) triclinic box = (-4.3104032e-06 -4.2505396e-06 -4.3123781e-06) to (7.0609874 7.0609873 7.0609874) with tilt (3.6001696e-13 2.144869e-08 -1.6868391e-12) triclinic box = (-4.3104032e-06 -4.2505396e-06 -4.3123781e-06) to (7.0609874 7.0609873 7.0609874) with tilt (3.6001696e-13 2.144869e-08 -1.6872602e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18097993 estimated absolute RMS force accuracy = 1.5679658e-05 estimated relative force accuracy = 1.088892e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.039714554 -12.155183 457983.34 405968.62 458663.22 -0.0020654079 5869.404 -0.0097599585 -12.155183 457983.34 405968.62 458663.22 -0.0020654079 5869.404 -0.0097599585 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25288 ave 25288 max 25288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25288 Ave neighs/atom = 1264.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3114789e-06 -4.2505396e-06 -4.3123781e-06) to (7.0627496 7.0609873 7.0609874) with tilt (3.6001696e-13 2.144869e-08 -1.6872602e-12) triclinic box = (-4.3114789e-06 -4.2516004e-06 -4.3123781e-06) to (7.0627496 7.0627495 7.0609874) with tilt (3.6001696e-13 2.144869e-08 -1.6872602e-12) triclinic box = (-4.3114789e-06 -4.2516004e-06 -4.3134543e-06) to (7.0627496 7.0627495 7.0627496) with tilt (3.6001696e-13 2.144869e-08 -1.6872602e-12) triclinic box = (-4.3114789e-06 -4.2516004e-06 -4.3134543e-06) to (7.0627496 7.0627495 7.0627496) with tilt (3.6010681e-13 2.144869e-08 -1.6872602e-12) triclinic box = (-4.3114789e-06 -4.2516004e-06 -4.3134543e-06) to (7.0627496 7.0627495 7.0627496) with tilt (3.6010681e-13 2.1454043e-08 -1.6872602e-12) triclinic box = (-4.3114789e-06 -4.2516004e-06 -4.3134543e-06) to (7.0627496 7.0627495 7.0627496) with tilt (3.6010681e-13 2.1454043e-08 -1.6876812e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18097734 estimated absolute RMS force accuracy = 1.5678739e-05 estimated relative force accuracy = 1.0888282e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.044996487 -12.154112 456931.2 404965.35 457608.84 0.0076589543 5921.0069 0.006332071 -12.154112 456931.2 404965.35 457608.84 0.0076589543 5921.0069 0.006332071 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 1263.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3125546e-06 -4.2516004e-06 -4.3134543e-06) to (7.0645117 7.0627495 7.0627496) with tilt (3.6010681e-13 2.1454043e-08 -1.6876812e-12) triclinic box = (-4.3125546e-06 -4.2526612e-06 -4.3134543e-06) to (7.0645117 7.0645117 7.0627496) with tilt (3.6010681e-13 2.1454043e-08 -1.6876812e-12) triclinic box = (-4.3125546e-06 -4.2526612e-06 -4.3145305e-06) to (7.0645117 7.0645117 7.0645117) with tilt (3.6010681e-13 2.1454043e-08 -1.6876812e-12) triclinic box = (-4.3125546e-06 -4.2526612e-06 -4.3145305e-06) to (7.0645117 7.0645117 7.0645117) with tilt (3.6019666e-13 2.1454043e-08 -1.6876812e-12) triclinic box = (-4.3125546e-06 -4.2526612e-06 -4.3145305e-06) to (7.0645117 7.0645117 7.0645117) with tilt (3.6019666e-13 2.1459396e-08 -1.6876812e-12) triclinic box = (-4.3125546e-06 -4.2526612e-06 -4.3145305e-06) to (7.0645117 7.0645117 7.0645117) with tilt (3.6019666e-13 2.1459396e-08 -1.6881023e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18097476 estimated absolute RMS force accuracy = 1.5677821e-05 estimated relative force accuracy = 1.0887644e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.050256975 -12.153031 455882.41 403966.22 456558.29 -0.013194294 5972.5859 -0.00045757742 -12.153031 455882.41 403966.22 456558.29 -0.013194294 5972.5859 -0.00045757742 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 1263.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3136303e-06 -4.2526612e-06 -4.3145305e-06) to (7.0662739 7.0645117 7.0645117) with tilt (3.6019666e-13 2.1459396e-08 -1.6881023e-12) triclinic box = (-4.3136303e-06 -4.2537219e-06 -4.3145305e-06) to (7.0662739 7.0662738 7.0645117) with tilt (3.6019666e-13 2.1459396e-08 -1.6881023e-12) triclinic box = (-4.3136303e-06 -4.2537219e-06 -4.3156067e-06) to (7.0662739 7.0662738 7.0662739) with tilt (3.6019666e-13 2.1459396e-08 -1.6881023e-12) triclinic box = (-4.3136303e-06 -4.2537219e-06 -4.3156067e-06) to (7.0662739 7.0662738 7.0662739) with tilt (3.6028651e-13 2.1459396e-08 -1.6881023e-12) triclinic box = (-4.3136303e-06 -4.2537219e-06 -4.3156067e-06) to (7.0662739 7.0662738 7.0662739) with tilt (3.6028651e-13 2.1464749e-08 -1.6881023e-12) triclinic box = (-4.3136303e-06 -4.2537219e-06 -4.3156067e-06) to (7.0662739 7.0662738 7.0662739) with tilt (3.6028651e-13 2.1464749e-08 -1.6885234e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18097218 estimated absolute RMS force accuracy = 1.5676904e-05 estimated relative force accuracy = 1.0887007e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.055522933 -12.151955 454834.97 402967.67 455509.55 0.044121112 6024.3443 0.0055194122 -12.151955 454834.97 402967.67 455509.55 0.044121112 6024.3443 0.0055194122 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25256 ave 25256 max 25256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25256 Ave neighs/atom = 1262.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3147061e-06 -4.2537219e-06 -4.3156067e-06) to (7.0680361 7.0662738 7.0662739) with tilt (3.6028651e-13 2.1464749e-08 -1.6885234e-12) triclinic box = (-4.3147061e-06 -4.2547827e-06 -4.3156067e-06) to (7.0680361 7.068036 7.0662739) with tilt (3.6028651e-13 2.1464749e-08 -1.6885234e-12) triclinic box = (-4.3147061e-06 -4.2547827e-06 -4.316683e-06) to (7.0680361 7.068036 7.0680361) with tilt (3.6028651e-13 2.1464749e-08 -1.6885234e-12) triclinic box = (-4.3147061e-06 -4.2547827e-06 -4.316683e-06) to (7.0680361 7.068036 7.0680361) with tilt (3.6037635e-13 2.1464749e-08 -1.6885234e-12) triclinic box = (-4.3147061e-06 -4.2547827e-06 -4.316683e-06) to (7.0680361 7.068036 7.0680361) with tilt (3.6037635e-13 2.1470101e-08 -1.6885234e-12) triclinic box = (-4.3147061e-06 -4.2547827e-06 -4.316683e-06) to (7.0680361 7.068036 7.0680361) with tilt (3.6037635e-13 2.1470101e-08 -1.6889445e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18096959 estimated absolute RMS force accuracy = 1.5675988e-05 estimated relative force accuracy = 1.0886371e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.06076304 -12.150874 453790.64 401971.75 454461.65 0.0033034794 6075.099 0.0047561043 -12.150874 453790.64 401971.75 454461.65 0.0033034794 6075.099 0.0047561043 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 1262 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3157818e-06 -4.2547827e-06 -4.316683e-06) to (7.0697982 7.068036 7.0680361) with tilt (3.6037635e-13 2.1470101e-08 -1.6889445e-12) triclinic box = (-4.3157818e-06 -4.2558435e-06 -4.316683e-06) to (7.0697982 7.0697982 7.0680361) with tilt (3.6037635e-13 2.1470101e-08 -1.6889445e-12) triclinic box = (-4.3157818e-06 -4.2558435e-06 -4.3177592e-06) to (7.0697982 7.0697982 7.0697982) with tilt (3.6037635e-13 2.1470101e-08 -1.6889445e-12) triclinic box = (-4.3157818e-06 -4.2558435e-06 -4.3177592e-06) to (7.0697982 7.0697982 7.0697982) with tilt (3.604662e-13 2.1470101e-08 -1.6889445e-12) triclinic box = (-4.3157818e-06 -4.2558435e-06 -4.3177592e-06) to (7.0697982 7.0697982 7.0697982) with tilt (3.604662e-13 2.1475454e-08 -1.6889445e-12) triclinic box = (-4.3157818e-06 -4.2558435e-06 -4.3177592e-06) to (7.0697982 7.0697982 7.0697982) with tilt (3.604662e-13 2.1475454e-08 -1.6893656e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18096701 estimated absolute RMS force accuracy = 1.5675072e-05 estimated relative force accuracy = 1.0885735e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.065982735 -12.14979 452747.9 400978.1 453417.06 0.021097794 6126.1505 -0.0035513981 -12.14979 452747.9 400978.1 453417.06 0.021097794 6126.1505 -0.0035513981 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 1260.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3168575e-06 -4.2558435e-06 -4.3177592e-06) to (7.0715604 7.0697982 7.0697982) with tilt (3.604662e-13 2.1475454e-08 -1.6893656e-12) triclinic box = (-4.3168575e-06 -4.2569043e-06 -4.3177592e-06) to (7.0715604 7.0715603 7.0697982) with tilt (3.604662e-13 2.1475454e-08 -1.6893656e-12) triclinic box = (-4.3168575e-06 -4.2569043e-06 -4.3188354e-06) to (7.0715604 7.0715603 7.0715604) with tilt (3.604662e-13 2.1475454e-08 -1.6893656e-12) triclinic box = (-4.3168575e-06 -4.2569043e-06 -4.3188354e-06) to (7.0715604 7.0715603 7.0715604) with tilt (3.6055605e-13 2.1475454e-08 -1.6893656e-12) triclinic box = (-4.3168575e-06 -4.2569043e-06 -4.3188354e-06) to (7.0715604 7.0715603 7.0715604) with tilt (3.6055605e-13 2.1480807e-08 -1.6893656e-12) triclinic box = (-4.3168575e-06 -4.2569043e-06 -4.3188354e-06) to (7.0715604 7.0715603 7.0715604) with tilt (3.6055605e-13 2.1480807e-08 -1.6897866e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18096443 estimated absolute RMS force accuracy = 1.5674158e-05 estimated relative force accuracy = 1.08851e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.071203739 -12.148708 451702.75 399981.79 452370.24 0.010289567 6177.4811 -0.0081845818 -12.148708 451702.75 399981.79 452370.24 0.010289567 6177.4811 -0.0081845818 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 1259.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3179332e-06 -4.2569043e-06 -4.3188354e-06) to (7.0733225 7.0715603 7.0715604) with tilt (3.6055605e-13 2.1480807e-08 -1.6897866e-12) triclinic box = (-4.3179332e-06 -4.2579651e-06 -4.3188354e-06) to (7.0733225 7.0733225 7.0715604) with tilt (3.6055605e-13 2.1480807e-08 -1.6897866e-12) triclinic box = (-4.3179332e-06 -4.2579651e-06 -4.3199116e-06) to (7.0733225 7.0733225 7.0733225) with tilt (3.6055605e-13 2.1480807e-08 -1.6897866e-12) triclinic box = (-4.3179332e-06 -4.2579651e-06 -4.3199116e-06) to (7.0733225 7.0733225 7.0733225) with tilt (3.6064589e-13 2.1480807e-08 -1.6897866e-12) triclinic box = (-4.3179332e-06 -4.2579651e-06 -4.3199116e-06) to (7.0733225 7.0733225 7.0733225) with tilt (3.6064589e-13 2.148616e-08 -1.6897866e-12) triclinic box = (-4.3179332e-06 -4.2579651e-06 -4.3199116e-06) to (7.0733225 7.0733225 7.0733225) with tilt (3.6064589e-13 2.148616e-08 -1.6902077e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18096185 estimated absolute RMS force accuracy = 1.5673244e-05 estimated relative force accuracy = 1.0884466e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.076404022 -12.147621 450664.73 398992.19 451331.07 -0.0018305463 6228.2082 -0.025196504 -12.147621 450664.73 398992.19 451331.07 -0.0018305463 6228.2082 -0.025196504 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 1258.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3190089e-06 -4.2579651e-06 -4.3199116e-06) to (7.0750847 7.0733225 7.0733225) with tilt (3.6064589e-13 2.148616e-08 -1.6902077e-12) triclinic box = (-4.3190089e-06 -4.2590258e-06 -4.3199116e-06) to (7.0750847 7.0750846 7.0733225) with tilt (3.6064589e-13 2.148616e-08 -1.6902077e-12) triclinic box = (-4.3190089e-06 -4.2590258e-06 -4.3209878e-06) to (7.0750847 7.0750846 7.0750847) with tilt (3.6064589e-13 2.148616e-08 -1.6902077e-12) triclinic box = (-4.3190089e-06 -4.2590258e-06 -4.3209878e-06) to (7.0750847 7.0750846 7.0750847) with tilt (3.6073574e-13 2.148616e-08 -1.6902077e-12) triclinic box = (-4.3190089e-06 -4.2590258e-06 -4.3209878e-06) to (7.0750847 7.0750846 7.0750847) with tilt (3.6073574e-13 2.1491513e-08 -1.6902077e-12) triclinic box = (-4.3190089e-06 -4.2590258e-06 -4.3209878e-06) to (7.0750847 7.0750846 7.0750847) with tilt (3.6073574e-13 2.1491513e-08 -1.6906288e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18095927 estimated absolute RMS force accuracy = 1.5672332e-05 estimated relative force accuracy = 1.0883832e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.081587899 -12.146539 449627.9 398004.31 450292.72 -0.0090055028 6278.7161 -0.026621858 -12.146539 449627.9 398004.31 450292.72 -0.0090055028 6278.7161 -0.026621858 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 1258 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3200847e-06 -4.2590258e-06 -4.3209878e-06) to (7.0768469 7.0750846 7.0750847) with tilt (3.6073574e-13 2.1491513e-08 -1.6906288e-12) triclinic box = (-4.3200847e-06 -4.2600866e-06 -4.3209878e-06) to (7.0768469 7.0768468 7.0750847) with tilt (3.6073574e-13 2.1491513e-08 -1.6906288e-12) triclinic box = (-4.3200847e-06 -4.2600866e-06 -4.322064e-06) to (7.0768469 7.0768468 7.0768469) with tilt (3.6073574e-13 2.1491513e-08 -1.6906288e-12) triclinic box = (-4.3200847e-06 -4.2600866e-06 -4.322064e-06) to (7.0768469 7.0768468 7.0768469) with tilt (3.6082559e-13 2.1491513e-08 -1.6906288e-12) triclinic box = (-4.3200847e-06 -4.2600866e-06 -4.322064e-06) to (7.0768469 7.0768468 7.0768469) with tilt (3.6082559e-13 2.1496865e-08 -1.6906288e-12) triclinic box = (-4.3200847e-06 -4.2600866e-06 -4.322064e-06) to (7.0768469 7.0768468 7.0768469) with tilt (3.6082559e-13 2.1496865e-08 -1.6910499e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18095668 estimated absolute RMS force accuracy = 1.567142e-05 estimated relative force accuracy = 1.0883199e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.086762104 -12.145436 448595.04 397021.8 449258.14 0.024859386 6329.5733 -0.035996837 -12.145436 448595.04 397021.8 449258.14 0.024859386 6329.5733 -0.035996837 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 1257.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3211604e-06 -4.2600866e-06 -4.322064e-06) to (7.078609 7.0768468 7.0768469) with tilt (3.6082559e-13 2.1496865e-08 -1.6910499e-12) triclinic box = (-4.3211604e-06 -4.2611474e-06 -4.322064e-06) to (7.078609 7.078609 7.0768469) with tilt (3.6082559e-13 2.1496865e-08 -1.6910499e-12) triclinic box = (-4.3211604e-06 -4.2611474e-06 -4.3231402e-06) to (7.078609 7.078609 7.078609) with tilt (3.6082559e-13 2.1496865e-08 -1.6910499e-12) triclinic box = (-4.3211604e-06 -4.2611474e-06 -4.3231402e-06) to (7.078609 7.078609 7.078609) with tilt (3.6091543e-13 2.1496865e-08 -1.6910499e-12) triclinic box = (-4.3211604e-06 -4.2611474e-06 -4.3231402e-06) to (7.078609 7.078609 7.078609) with tilt (3.6091543e-13 2.1502218e-08 -1.6910499e-12) triclinic box = (-4.3211604e-06 -4.2611474e-06 -4.3231402e-06) to (7.078609 7.078609 7.078609) with tilt (3.6091543e-13 2.1502218e-08 -1.691471e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18095411 estimated absolute RMS force accuracy = 1.5670509e-05 estimated relative force accuracy = 1.0882566e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.091917511 -12.144344 447564.3 396039.83 448225.12 -0.023776849 6380.834 -0.025948409 -12.144344 447564.3 396039.83 448225.12 -0.023776849 6380.834 -0.025948409 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 1255.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3222361e-06 -4.2611474e-06 -4.3231402e-06) to (7.0803712 7.078609 7.078609) with tilt (3.6091543e-13 2.1502218e-08 -1.691471e-12) triclinic box = (-4.3222361e-06 -4.2622082e-06 -4.3231402e-06) to (7.0803712 7.0803711 7.078609) with tilt (3.6091543e-13 2.1502218e-08 -1.691471e-12) triclinic box = (-4.3222361e-06 -4.2622082e-06 -4.3242164e-06) to (7.0803712 7.0803711 7.0803712) with tilt (3.6091543e-13 2.1502218e-08 -1.691471e-12) triclinic box = (-4.3222361e-06 -4.2622082e-06 -4.3242164e-06) to (7.0803712 7.0803711 7.0803712) with tilt (3.6100528e-13 2.1502218e-08 -1.691471e-12) triclinic box = (-4.3222361e-06 -4.2622082e-06 -4.3242164e-06) to (7.0803712 7.0803711 7.0803712) with tilt (3.6100528e-13 2.1507571e-08 -1.691471e-12) triclinic box = (-4.3222361e-06 -4.2622082e-06 -4.3242164e-06) to (7.0803712 7.0803711 7.0803712) with tilt (3.6100528e-13 2.1507571e-08 -1.691892e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18095153 estimated absolute RMS force accuracy = 1.5669598e-05 estimated relative force accuracy = 1.0881934e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.097058376 -12.143251 446536.58 395060.26 447195.41 0.0063153355 6429.7062 -0.0084648417 -12.143251 446536.58 395060.26 447195.41 0.0063153355 6429.7062 -0.0084648417 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 1255.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3233118e-06 -4.2622082e-06 -4.3242164e-06) to (7.0821334 7.0803711 7.0803712) with tilt (3.6100528e-13 2.1507571e-08 -1.691892e-12) triclinic box = (-4.3233118e-06 -4.2632689e-06 -4.3242164e-06) to (7.0821334 7.0821333 7.0803712) with tilt (3.6100528e-13 2.1507571e-08 -1.691892e-12) triclinic box = (-4.3233118e-06 -4.2632689e-06 -4.3252926e-06) to (7.0821334 7.0821333 7.0821334) with tilt (3.6100528e-13 2.1507571e-08 -1.691892e-12) triclinic box = (-4.3233118e-06 -4.2632689e-06 -4.3252926e-06) to (7.0821334 7.0821333 7.0821334) with tilt (3.6109513e-13 2.1507571e-08 -1.691892e-12) triclinic box = (-4.3233118e-06 -4.2632689e-06 -4.3252926e-06) to (7.0821334 7.0821333 7.0821334) with tilt (3.6109513e-13 2.1512924e-08 -1.691892e-12) triclinic box = (-4.3233118e-06 -4.2632689e-06 -4.3252926e-06) to (7.0821334 7.0821333 7.0821334) with tilt (3.6109513e-13 2.1512924e-08 -1.6923131e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094895 estimated absolute RMS force accuracy = 1.5668689e-05 estimated relative force accuracy = 1.0881302e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.10219277 -12.14215 445509.58 394082.74 446166.53 0.0017814812 6479.7271 -0.0096778682 -12.14215 445509.58 394082.74 446166.53 0.0017814812 6479.7271 -0.0096778682 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 1255.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3243875e-06 -4.2632689e-06 -4.3252926e-06) to (7.0838955 7.0821333 7.0821334) with tilt (3.6109513e-13 2.1512924e-08 -1.6923131e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3252926e-06) to (7.0838955 7.0838955 7.0821334) with tilt (3.6109513e-13 2.1512924e-08 -1.6923131e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6109513e-13 2.1512924e-08 -1.6923131e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1512924e-08 -1.6923131e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6923131e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094637 estimated absolute RMS force accuracy = 1.5667781e-05 estimated relative force accuracy = 1.0880671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 2986 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0.10729716 -12.14105 444483.95 393106.66 445139.75 0.0014095287 6529.4369 -0.0079238013 -12.14105 444483.95 393106.66 445139.75 0.0014095287 6529.4369 -0.0079238013 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 1254.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 427576.78767984209117 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094637 estimated absolute RMS force accuracy = 1.5667781e-05 estimated relative force accuracy = 1.0880671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 2986 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2986 0 -12.14105 444483.95 393106.66 445139.75 0.001409529 6529.4369 -0.0079238012 -12.14105 444483.95 393106.66 445139.75 0.001409529 6529.4369 -0.0079238012 2987 0 -12.14105 444483.95 393106.66 445139.75 0.0014095288 6529.4369 -0.0079238011 -12.14105 444483.95 393106.66 445139.75 0.0014095288 6529.4369 -0.0079238011 Loop time of 0.0165855 on 1 procs for 1 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.1410504051623 -12.1410504051623 -12.1410504051623 Force two-norm initial, final = 164.58983 164.58983 Force max component initial, final = 98.765031 98.765031 Final line search alpha, max atom move = 7.7247933e-12 7.6293945e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014289 | 0.014289 | 0.014289 | 0.0 | 86.16 Bond | 5.374e-06 | 5.374e-06 | 5.374e-06 | 0.0 | 0.03 Kspace | 8.9829e-05 | 8.9829e-05 | 8.9829e-05 | 0.0 | 0.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009479 | 0.0009479 | 0.0009479 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.345e-06 | 3.345e-06 | 3.345e-06 | 0.0 | 0.02 Other | | 0.00125 | | | 7.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 1254.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094637 estimated absolute RMS force accuracy = 1.5667781e-05 estimated relative force accuracy = 1.0880671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 2987 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2987 0.10729716 -12.14105 444483.89 393106.66 445139.7 0.0014164044 6529.4145 -0.0079291043 -12.14105 444483.89 393106.66 445139.7 0.0014164044 6529.4145 -0.0079291043 3000 0.080605639 -12.141158 445532.07 393236.27 446185.78 0.028799481 6591.8566 -0.014601919 -12.141158 445532.07 393236.27 446185.78 0.028799481 6591.8566 -0.014601919 3026 0.00274476 -12.141374 449637.85 394471.2 450281.88 -0.0030394085 5668.3075 -0.0074641841 -12.141374 449637.85 394471.2 450281.88 -0.0030394085 5668.3075 -0.0074641841 Loop time of 0.0324442 on 1 procs for 39 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.1410504051623 -12.1413720921097 -12.1413735765906 Force two-norm initial, final = 0.43061025 0.0097950777 Force max component initial, final = 0.10729716 0.00274476 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030004 | 0.030004 | 0.030004 | 0.0 | 92.48 Bond | 9.558e-06 | 9.558e-06 | 9.558e-06 | 0.0 | 0.03 Kspace | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 6.25 Output | 1.9977e-05 | 1.9977e-05 | 1.9977e-05 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000186 | | | 0.57 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 1254.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 75 =========================== Changing box ... triclinic box = (-4.3027656e-06 -4.2643297e-06 -4.3263689e-06) to (7.048476 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3027656e-06 -4.2430081e-06 -4.3263689e-06) to (7.048476 7.048476 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3027656e-06 -4.2430081e-06 -4.304737e-06) to (7.048476 7.048476 7.048476) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3027656e-06 -4.2430081e-06 -4.304737e-06) to (7.048476 7.048476 7.048476) with tilt (3.5937905e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3027656e-06 -4.2430081e-06 -4.304737e-06) to (7.048476 7.048476 7.048476) with tilt (3.5937905e-13 2.1410685e-08 -1.6927342e-12) triclinic box = (-4.3027656e-06 -4.2430081e-06 -4.304737e-06) to (7.048476 7.048476 7.048476) with tilt (3.5937905e-13 2.1410685e-08 -1.6842705e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809983 estimated absolute RMS force accuracy = 1.5686206e-05 estimated relative force accuracy = 1.0893467e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.11119903 -12.16243 470878.2 414576.9 471556.01 0.0084923942 4621.2046 -0.017419212 -12.16243 470878.2 414576.9 471556.01 0.0084923942 4621.2046 -0.017419212 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25316 ave 25316 max 25316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25316 Ave neighs/atom = 1265.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3038467e-06 -4.2430081e-06 -4.304737e-06) to (7.050247 7.048476 7.048476) with tilt (3.5937905e-13 2.1410685e-08 -1.6842705e-12) triclinic box = (-4.3038467e-06 -4.2440742e-06 -4.304737e-06) to (7.050247 7.050247 7.048476) with tilt (3.5937905e-13 2.1410685e-08 -1.6842705e-12) triclinic box = (-4.3038467e-06 -4.2440742e-06 -4.3058186e-06) to (7.050247 7.050247 7.050247) with tilt (3.5937905e-13 2.1410685e-08 -1.6842705e-12) triclinic box = (-4.3038467e-06 -4.2440742e-06 -4.3058186e-06) to (7.050247 7.050247 7.050247) with tilt (3.5946935e-13 2.1410685e-08 -1.6842705e-12) triclinic box = (-4.3038467e-06 -4.2440742e-06 -4.3058186e-06) to (7.050247 7.050247 7.050247) with tilt (3.5946935e-13 2.1416065e-08 -1.6842705e-12) triclinic box = (-4.3038467e-06 -4.2440742e-06 -4.3058186e-06) to (7.050247 7.050247 7.050247) with tilt (3.5946935e-13 2.1416065e-08 -1.6846937e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809957 estimated absolute RMS force accuracy = 1.5685276e-05 estimated relative force accuracy = 1.0892822e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.10558965 -12.161388 469793.82 413550.79 470470.95 -0.006697992 4675.3218 -0.024879392 -12.161388 469793.82 413550.79 470470.95 -0.006697992 4675.3218 -0.024879392 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25316 ave 25316 max 25316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25316 Ave neighs/atom = 1265.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3049278e-06 -4.2440742e-06 -4.3058186e-06) to (7.052018 7.050247 7.050247) with tilt (3.5946935e-13 2.1416065e-08 -1.6846937e-12) triclinic box = (-4.3049278e-06 -4.2451402e-06 -4.3058186e-06) to (7.052018 7.0520179 7.050247) with tilt (3.5946935e-13 2.1416065e-08 -1.6846937e-12) triclinic box = (-4.3049278e-06 -4.2451402e-06 -4.3069002e-06) to (7.052018 7.0520179 7.052018) with tilt (3.5946935e-13 2.1416065e-08 -1.6846937e-12) triclinic box = (-4.3049278e-06 -4.2451402e-06 -4.3069002e-06) to (7.052018 7.0520179 7.052018) with tilt (3.5955964e-13 2.1416065e-08 -1.6846937e-12) triclinic box = (-4.3049278e-06 -4.2451402e-06 -4.3069002e-06) to (7.052018 7.0520179 7.052018) with tilt (3.5955964e-13 2.1421444e-08 -1.6846937e-12) triclinic box = (-4.3049278e-06 -4.2451402e-06 -4.3069002e-06) to (7.052018 7.0520179 7.052018) with tilt (3.5955964e-13 2.1421444e-08 -1.6851169e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809931 estimated absolute RMS force accuracy = 1.5684348e-05 estimated relative force accuracy = 1.0892177e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.099973519 -12.160363 468712.14 412525.06 469387.17 0.0085343863 4729.0448 0.0063548429 -12.160363 468712.14 412525.06 469387.17 0.0085343863 4729.0448 0.0063548429 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25312 ave 25312 max 25312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25312 Ave neighs/atom = 1265.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3060089e-06 -4.2451402e-06 -4.3069002e-06) to (7.053789 7.0520179 7.052018) with tilt (3.5955964e-13 2.1421444e-08 -1.6851169e-12) triclinic box = (-4.3060089e-06 -4.2462063e-06 -4.3069002e-06) to (7.053789 7.0537889 7.052018) with tilt (3.5955964e-13 2.1421444e-08 -1.6851169e-12) triclinic box = (-4.3060089e-06 -4.2462063e-06 -4.3079818e-06) to (7.053789 7.0537889 7.053789) with tilt (3.5955964e-13 2.1421444e-08 -1.6851169e-12) triclinic box = (-4.3060089e-06 -4.2462063e-06 -4.3079818e-06) to (7.053789 7.0537889 7.053789) with tilt (3.5964994e-13 2.1421444e-08 -1.6851169e-12) triclinic box = (-4.3060089e-06 -4.2462063e-06 -4.3079818e-06) to (7.053789 7.0537889 7.053789) with tilt (3.5964994e-13 2.1426824e-08 -1.6851169e-12) triclinic box = (-4.3060089e-06 -4.2462063e-06 -4.3079818e-06) to (7.053789 7.0537889 7.053789) with tilt (3.5964994e-13 2.1426824e-08 -1.6855401e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809905 estimated absolute RMS force accuracy = 1.568342e-05 estimated relative force accuracy = 1.0891532e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.094381987 -12.15933 467633.04 411502.55 468305.6 -0.0071979811 4782.8732 -0.0094214529 -12.15933 467633.04 411502.55 468305.6 -0.0071979811 4782.8732 -0.0094214529 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25308 ave 25308 max 25308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25308 Ave neighs/atom = 1265.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.30709e-06 -4.2462063e-06 -4.3079818e-06) to (7.0555599 7.0537889 7.053789) with tilt (3.5964994e-13 2.1426824e-08 -1.6855401e-12) triclinic box = (-4.30709e-06 -4.2472724e-06 -4.3079818e-06) to (7.0555599 7.0555599 7.053789) with tilt (3.5964994e-13 2.1426824e-08 -1.6855401e-12) triclinic box = (-4.30709e-06 -4.2472724e-06 -4.3090634e-06) to (7.0555599 7.0555599 7.0555599) with tilt (3.5964994e-13 2.1426824e-08 -1.6855401e-12) triclinic box = (-4.30709e-06 -4.2472724e-06 -4.3090634e-06) to (7.0555599 7.0555599 7.0555599) with tilt (3.5974024e-13 2.1426824e-08 -1.6855401e-12) triclinic box = (-4.30709e-06 -4.2472724e-06 -4.3090634e-06) to (7.0555599 7.0555599 7.0555599) with tilt (3.5974024e-13 2.1432204e-08 -1.6855401e-12) triclinic box = (-4.30709e-06 -4.2472724e-06 -4.3090634e-06) to (7.0555599 7.0555599 7.0555599) with tilt (3.5974024e-13 2.1432204e-08 -1.6859633e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809879 estimated absolute RMS force accuracy = 1.5682493e-05 estimated relative force accuracy = 1.0890889e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.088812959 -12.158289 466555.84 410482.69 467227.21 0.00038773117 4836.1497 0.021204782 -12.158289 466555.84 410482.69 467227.21 0.00038773117 4836.1497 0.021204782 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25304 ave 25304 max 25304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25304 Ave neighs/atom = 1265.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3081711e-06 -4.2472724e-06 -4.3090634e-06) to (7.0573309 7.0555599 7.0555599) with tilt (3.5974024e-13 2.1432204e-08 -1.6859633e-12) triclinic box = (-4.3081711e-06 -4.2483385e-06 -4.3090634e-06) to (7.0573309 7.0573309 7.0555599) with tilt (3.5974024e-13 2.1432204e-08 -1.6859633e-12) triclinic box = (-4.3081711e-06 -4.2483385e-06 -4.310145e-06) to (7.0573309 7.0573309 7.0573309) with tilt (3.5974024e-13 2.1432204e-08 -1.6859633e-12) triclinic box = (-4.3081711e-06 -4.2483385e-06 -4.310145e-06) to (7.0573309 7.0573309 7.0573309) with tilt (3.5983053e-13 2.1432204e-08 -1.6859633e-12) triclinic box = (-4.3081711e-06 -4.2483385e-06 -4.310145e-06) to (7.0573309 7.0573309 7.0573309) with tilt (3.5983053e-13 2.1437583e-08 -1.6859633e-12) triclinic box = (-4.3081711e-06 -4.2483385e-06 -4.310145e-06) to (7.0573309 7.0573309 7.0573309) with tilt (3.5983053e-13 2.1437583e-08 -1.6863864e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809853 estimated absolute RMS force accuracy = 1.5681567e-05 estimated relative force accuracy = 1.0890246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.083246773 -12.157242 465481.42 409465.12 466150.78 -0.02291255 4889.9106 -0.0037487974 -12.157242 465481.42 409465.12 466150.78 -0.02291255 4889.9106 -0.0037487974 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25300 ave 25300 max 25300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25300 Ave neighs/atom = 1265 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3092522e-06 -4.2483385e-06 -4.310145e-06) to (7.0591019 7.0573309 7.0573309) with tilt (3.5983053e-13 2.1437583e-08 -1.6863864e-12) triclinic box = (-4.3092522e-06 -4.2494046e-06 -4.310145e-06) to (7.0591019 7.0591018 7.0573309) with tilt (3.5983053e-13 2.1437583e-08 -1.6863864e-12) triclinic box = (-4.3092522e-06 -4.2494046e-06 -4.3112266e-06) to (7.0591019 7.0591018 7.0591019) with tilt (3.5983053e-13 2.1437583e-08 -1.6863864e-12) triclinic box = (-4.3092522e-06 -4.2494046e-06 -4.3112266e-06) to (7.0591019 7.0591018 7.0591019) with tilt (3.5992083e-13 2.1437583e-08 -1.6863864e-12) triclinic box = (-4.3092522e-06 -4.2494046e-06 -4.3112266e-06) to (7.0591019 7.0591018 7.0591019) with tilt (3.5992083e-13 2.1442963e-08 -1.6863864e-12) triclinic box = (-4.3092522e-06 -4.2494046e-06 -4.3112266e-06) to (7.0591019 7.0591018 7.0591019) with tilt (3.5992083e-13 2.1442963e-08 -1.6868096e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809827 estimated absolute RMS force accuracy = 1.5680642e-05 estimated relative force accuracy = 1.0889603e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.077694008 -12.156211 464409.06 408449.08 465076.8 0.0048591636 4943.0946 -0.0091657173 -12.156211 464409.06 408449.08 465076.8 0.0048591636 4943.0946 -0.0091657173 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25300 ave 25300 max 25300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25300 Ave neighs/atom = 1265 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3103333e-06 -4.2494046e-06 -4.3112266e-06) to (7.0608729 7.0591018 7.0591019) with tilt (3.5992083e-13 2.1442963e-08 -1.6868096e-12) triclinic box = (-4.3103333e-06 -4.2504707e-06 -4.3112266e-06) to (7.0608729 7.0608728 7.0591019) with tilt (3.5992083e-13 2.1442963e-08 -1.6868096e-12) triclinic box = (-4.3103333e-06 -4.2504707e-06 -4.3123082e-06) to (7.0608729 7.0608728 7.0608729) with tilt (3.5992083e-13 2.1442963e-08 -1.6868096e-12) triclinic box = (-4.3103333e-06 -4.2504707e-06 -4.3123082e-06) to (7.0608729 7.0608728 7.0608729) with tilt (3.6001112e-13 2.1442963e-08 -1.6868096e-12) triclinic box = (-4.3103333e-06 -4.2504707e-06 -4.3123082e-06) to (7.0608729 7.0608728 7.0608729) with tilt (3.6001112e-13 2.1448342e-08 -1.6868096e-12) triclinic box = (-4.3103333e-06 -4.2504707e-06 -4.3123082e-06) to (7.0608729 7.0608728 7.0608729) with tilt (3.6001112e-13 2.1448342e-08 -1.6872328e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809801 estimated absolute RMS force accuracy = 1.5679718e-05 estimated relative force accuracy = 1.0888961e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.072168292 -12.155163 463339.12 407435.93 464005.26 -0.0044448334 4995.8393 -0.011261213 -12.155163 463339.12 407435.93 464005.26 -0.0044448334 4995.8393 -0.011261213 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25292 ave 25292 max 25292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25292 Ave neighs/atom = 1264.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3114144e-06 -4.2504707e-06 -4.3123082e-06) to (7.0626438 7.0608728 7.0608729) with tilt (3.6001112e-13 2.1448342e-08 -1.6872328e-12) triclinic box = (-4.3114144e-06 -4.2515367e-06 -4.3123082e-06) to (7.0626438 7.0626438 7.0608729) with tilt (3.6001112e-13 2.1448342e-08 -1.6872328e-12) triclinic box = (-4.3114144e-06 -4.2515367e-06 -4.3133897e-06) to (7.0626438 7.0626438 7.0626438) with tilt (3.6001112e-13 2.1448342e-08 -1.6872328e-12) triclinic box = (-4.3114144e-06 -4.2515367e-06 -4.3133897e-06) to (7.0626438 7.0626438 7.0626438) with tilt (3.6010142e-13 2.1448342e-08 -1.6872328e-12) triclinic box = (-4.3114144e-06 -4.2515367e-06 -4.3133897e-06) to (7.0626438 7.0626438 7.0626438) with tilt (3.6010142e-13 2.1453722e-08 -1.6872328e-12) triclinic box = (-4.3114144e-06 -4.2515367e-06 -4.3133897e-06) to (7.0626438 7.0626438 7.0626438) with tilt (3.6010142e-13 2.1453722e-08 -1.687656e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809775 estimated absolute RMS force accuracy = 1.5678794e-05 estimated relative force accuracy = 1.088832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.06664654 -12.154115 462271.71 406425.22 462935.64 0.018257477 5049.0647 -0.026130723 -12.154115 462271.71 406425.22 462935.64 0.018257477 5049.0647 -0.026130723 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 1263.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3124955e-06 -4.2515367e-06 -4.3133897e-06) to (7.0644148 7.0626438 7.0626438) with tilt (3.6010142e-13 2.1453722e-08 -1.687656e-12) triclinic box = (-4.3124955e-06 -4.2526028e-06 -4.3133897e-06) to (7.0644148 7.0644148 7.0626438) with tilt (3.6010142e-13 2.1453722e-08 -1.687656e-12) triclinic box = (-4.3124955e-06 -4.2526028e-06 -4.3144713e-06) to (7.0644148 7.0644148 7.0644148) with tilt (3.6010142e-13 2.1453722e-08 -1.687656e-12) triclinic box = (-4.3124955e-06 -4.2526028e-06 -4.3144713e-06) to (7.0644148 7.0644148 7.0644148) with tilt (3.6019172e-13 2.1453722e-08 -1.687656e-12) triclinic box = (-4.3124955e-06 -4.2526028e-06 -4.3144713e-06) to (7.0644148 7.0644148 7.0644148) with tilt (3.6019172e-13 2.1459101e-08 -1.687656e-12) triclinic box = (-4.3124955e-06 -4.2526028e-06 -4.3144713e-06) to (7.0644148 7.0644148 7.0644148) with tilt (3.6019172e-13 2.1459101e-08 -1.6880792e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809749 estimated absolute RMS force accuracy = 1.5677872e-05 estimated relative force accuracy = 1.0887679e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.061138544 -12.153066 461206.45 405417.44 461869.21 -0.0022273433 5101.542 0.0034887883 -12.153066 461206.45 405417.44 461869.21 -0.0022273433 5101.542 0.0034887883 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25264 ave 25264 max 25264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25264 Ave neighs/atom = 1263.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3135766e-06 -4.2526028e-06 -4.3144713e-06) to (7.0661858 7.0644148 7.0644148) with tilt (3.6019172e-13 2.1459101e-08 -1.6880792e-12) triclinic box = (-4.3135766e-06 -4.2536689e-06 -4.3144713e-06) to (7.0661858 7.0661857 7.0644148) with tilt (3.6019172e-13 2.1459101e-08 -1.6880792e-12) triclinic box = (-4.3135766e-06 -4.2536689e-06 -4.3155529e-06) to (7.0661858 7.0661857 7.0661858) with tilt (3.6019172e-13 2.1459101e-08 -1.6880792e-12) triclinic box = (-4.3135766e-06 -4.2536689e-06 -4.3155529e-06) to (7.0661858 7.0661857 7.0661858) with tilt (3.6028201e-13 2.1459101e-08 -1.6880792e-12) triclinic box = (-4.3135766e-06 -4.2536689e-06 -4.3155529e-06) to (7.0661858 7.0661857 7.0661858) with tilt (3.6028201e-13 2.1464481e-08 -1.6880792e-12) triclinic box = (-4.3135766e-06 -4.2536689e-06 -4.3155529e-06) to (7.0661858 7.0661857 7.0661858) with tilt (3.6028201e-13 2.1464481e-08 -1.6885024e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18097231 estimated absolute RMS force accuracy = 1.567695e-05 estimated relative force accuracy = 1.0887039e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.055653676 -12.152017 460143.56 404410.73 460804.54 0.020766992 5153.7796 -0.023164989 -12.152017 460143.56 404410.73 460804.54 0.020766992 5153.7796 -0.023164989 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7435 ave 7435 max 7435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 1262 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3146577e-06 -4.2536689e-06 -4.3155529e-06) to (7.0679568 7.0661857 7.0661858) with tilt (3.6028201e-13 2.1464481e-08 -1.6885024e-12) triclinic box = (-4.3146577e-06 -4.254735e-06 -4.3155529e-06) to (7.0679568 7.0679567 7.0661858) with tilt (3.6028201e-13 2.1464481e-08 -1.6885024e-12) triclinic box = (-4.3146577e-06 -4.254735e-06 -4.3166345e-06) to (7.0679568 7.0679567 7.0679568) with tilt (3.6028201e-13 2.1464481e-08 -1.6885024e-12) triclinic box = (-4.3146577e-06 -4.254735e-06 -4.3166345e-06) to (7.0679568 7.0679567 7.0679568) with tilt (3.6037231e-13 2.1464481e-08 -1.6885024e-12) triclinic box = (-4.3146577e-06 -4.254735e-06 -4.3166345e-06) to (7.0679568 7.0679567 7.0679568) with tilt (3.6037231e-13 2.1469861e-08 -1.6885024e-12) triclinic box = (-4.3146577e-06 -4.254735e-06 -4.3166345e-06) to (7.0679568 7.0679567 7.0679568) with tilt (3.6037231e-13 2.1469861e-08 -1.6889255e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18096971 estimated absolute RMS force accuracy = 1.5676029e-05 estimated relative force accuracy = 1.08864e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.0501781 -12.150961 459084.06 403407.16 459742.61 0.010275139 5206.1345 -0.01136291 -12.150961 459084.06 403407.16 459742.61 0.010275139 5206.1345 -0.01136291 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 1261.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3157388e-06 -4.254735e-06 -4.3166345e-06) to (7.0697277 7.0679567 7.0679568) with tilt (3.6037231e-13 2.1469861e-08 -1.6889255e-12) triclinic box = (-4.3157388e-06 -4.2558011e-06 -4.3166345e-06) to (7.0697277 7.0697277 7.0679568) with tilt (3.6037231e-13 2.1469861e-08 -1.6889255e-12) triclinic box = (-4.3157388e-06 -4.2558011e-06 -4.3177161e-06) to (7.0697277 7.0697277 7.0697277) with tilt (3.6037231e-13 2.1469861e-08 -1.6889255e-12) triclinic box = (-4.3157388e-06 -4.2558011e-06 -4.3177161e-06) to (7.0697277 7.0697277 7.0697277) with tilt (3.6046261e-13 2.1469861e-08 -1.6889255e-12) triclinic box = (-4.3157388e-06 -4.2558011e-06 -4.3177161e-06) to (7.0697277 7.0697277 7.0697277) with tilt (3.6046261e-13 2.147524e-08 -1.6889255e-12) triclinic box = (-4.3157388e-06 -4.2558011e-06 -4.3177161e-06) to (7.0697277 7.0697277 7.0697277) with tilt (3.6046261e-13 2.147524e-08 -1.6893487e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18096711 estimated absolute RMS force accuracy = 1.5675109e-05 estimated relative force accuracy = 1.0885761e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.044713001 -12.149903 458024.67 402406.31 458682.42 -0.0053635219 5258.4884 -0.010158067 -12.149903 458024.67 402406.31 458682.42 -0.0053635219 5258.4884 -0.010158067 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 1259.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3168199e-06 -4.2558011e-06 -4.3177161e-06) to (7.0714987 7.0697277 7.0697277) with tilt (3.6046261e-13 2.147524e-08 -1.6893487e-12) triclinic box = (-4.3168199e-06 -4.2568671e-06 -4.3177161e-06) to (7.0714987 7.0714986 7.0697277) with tilt (3.6046261e-13 2.147524e-08 -1.6893487e-12) triclinic box = (-4.3168199e-06 -4.2568671e-06 -4.3187977e-06) to (7.0714987 7.0714986 7.0714987) with tilt (3.6046261e-13 2.147524e-08 -1.6893487e-12) triclinic box = (-4.3168199e-06 -4.2568671e-06 -4.3187977e-06) to (7.0714987 7.0714986 7.0714987) with tilt (3.605529e-13 2.147524e-08 -1.6893487e-12) triclinic box = (-4.3168199e-06 -4.2568671e-06 -4.3187977e-06) to (7.0714987 7.0714986 7.0714987) with tilt (3.605529e-13 2.148062e-08 -1.6893487e-12) triclinic box = (-4.3168199e-06 -4.2568671e-06 -4.3187977e-06) to (7.0714987 7.0714986 7.0714987) with tilt (3.605529e-13 2.148062e-08 -1.6897719e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18096452 estimated absolute RMS force accuracy = 1.567419e-05 estimated relative force accuracy = 1.0885122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.039265347 -12.148851 456964.46 401400.97 457619.77 -0.0068805235 5310.3396 0.00536113 -12.148851 456964.46 401400.97 457619.77 -0.0068805235 5310.3396 0.00536113 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 1258.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.317901e-06 -4.2568671e-06 -4.3187977e-06) to (7.0732697 7.0714986 7.0714987) with tilt (3.605529e-13 2.148062e-08 -1.6897719e-12) triclinic box = (-4.317901e-06 -4.2579332e-06 -4.3187977e-06) to (7.0732697 7.0732696 7.0714987) with tilt (3.605529e-13 2.148062e-08 -1.6897719e-12) triclinic box = (-4.317901e-06 -4.2579332e-06 -4.3198793e-06) to (7.0732697 7.0732696 7.0732697) with tilt (3.605529e-13 2.148062e-08 -1.6897719e-12) triclinic box = (-4.317901e-06 -4.2579332e-06 -4.3198793e-06) to (7.0732697 7.0732696 7.0732697) with tilt (3.606432e-13 2.148062e-08 -1.6897719e-12) triclinic box = (-4.317901e-06 -4.2579332e-06 -4.3198793e-06) to (7.0732697 7.0732696 7.0732697) with tilt (3.606432e-13 2.1485999e-08 -1.6897719e-12) triclinic box = (-4.317901e-06 -4.2579332e-06 -4.3198793e-06) to (7.0732697 7.0732696 7.0732697) with tilt (3.606432e-13 2.1485999e-08 -1.6901951e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18096192 estimated absolute RMS force accuracy = 1.5673272e-05 estimated relative force accuracy = 1.0884485e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.033833349 -12.147791 455911.9 400403.76 456564.35 0.015904778 5362.0908 -0.019163455 -12.147791 455911.9 400403.76 456564.35 0.015904778 5362.0908 -0.019163455 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 1257.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.318982e-06 -4.2579332e-06 -4.3198793e-06) to (7.0750407 7.0732696 7.0732697) with tilt (3.606432e-13 2.1485999e-08 -1.6901951e-12) triclinic box = (-4.318982e-06 -4.2589993e-06 -4.3198793e-06) to (7.0750407 7.0750406 7.0732697) with tilt (3.606432e-13 2.1485999e-08 -1.6901951e-12) triclinic box = (-4.318982e-06 -4.2589993e-06 -4.3209609e-06) to (7.0750407 7.0750406 7.0750407) with tilt (3.606432e-13 2.1485999e-08 -1.6901951e-12) triclinic box = (-4.318982e-06 -4.2589993e-06 -4.3209609e-06) to (7.0750407 7.0750406 7.0750407) with tilt (3.6073349e-13 2.1485999e-08 -1.6901951e-12) triclinic box = (-4.318982e-06 -4.2589993e-06 -4.3209609e-06) to (7.0750407 7.0750406 7.0750407) with tilt (3.6073349e-13 2.1491379e-08 -1.6901951e-12) triclinic box = (-4.318982e-06 -4.2589993e-06 -4.3209609e-06) to (7.0750407 7.0750406 7.0750407) with tilt (3.6073349e-13 2.1491379e-08 -1.6906183e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18095933 estimated absolute RMS force accuracy = 1.5672354e-05 estimated relative force accuracy = 1.0883848e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.028410119 -12.146738 454858.92 399409 455509.54 -0.011659844 5413.5578 0.012248617 -12.146738 454858.92 399409 455509.54 -0.011659844 5413.5578 0.012248617 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 1256.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3200631e-06 -4.2589993e-06 -4.3209609e-06) to (7.0768116 7.0750406 7.0750407) with tilt (3.6073349e-13 2.1491379e-08 -1.6906183e-12) triclinic box = (-4.3200631e-06 -4.2600654e-06 -4.3209609e-06) to (7.0768116 7.0768116 7.0750407) with tilt (3.6073349e-13 2.1491379e-08 -1.6906183e-12) triclinic box = (-4.3200631e-06 -4.2600654e-06 -4.3220425e-06) to (7.0768116 7.0768116 7.0768116) with tilt (3.6073349e-13 2.1491379e-08 -1.6906183e-12) triclinic box = (-4.3200631e-06 -4.2600654e-06 -4.3220425e-06) to (7.0768116 7.0768116 7.0768116) with tilt (3.6082379e-13 2.1491379e-08 -1.6906183e-12) triclinic box = (-4.3200631e-06 -4.2600654e-06 -4.3220425e-06) to (7.0768116 7.0768116 7.0768116) with tilt (3.6082379e-13 2.1496758e-08 -1.6906183e-12) triclinic box = (-4.3200631e-06 -4.2600654e-06 -4.3220425e-06) to (7.0768116 7.0768116 7.0768116) with tilt (3.6082379e-13 2.1496758e-08 -1.6910415e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18095674 estimated absolute RMS force accuracy = 1.5671438e-05 estimated relative force accuracy = 1.0883211e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.023013954 -12.145655 453810.66 398418.53 454461.08 0.0049776361 5465.9733 -0.015077606 -12.145655 453810.66 398418.53 454461.08 0.0049776361 5465.9733 -0.015077606 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 1255.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3211442e-06 -4.2600654e-06 -4.3220425e-06) to (7.0785826 7.0768116 7.0768116) with tilt (3.6082379e-13 2.1496758e-08 -1.6910415e-12) triclinic box = (-4.3211442e-06 -4.2611315e-06 -4.3220425e-06) to (7.0785826 7.0785825 7.0768116) with tilt (3.6082379e-13 2.1496758e-08 -1.6910415e-12) triclinic box = (-4.3211442e-06 -4.2611315e-06 -4.3231241e-06) to (7.0785826 7.0785825 7.0785826) with tilt (3.6082379e-13 2.1496758e-08 -1.6910415e-12) triclinic box = (-4.3211442e-06 -4.2611315e-06 -4.3231241e-06) to (7.0785826 7.0785825 7.0785826) with tilt (3.6091409e-13 2.1496758e-08 -1.6910415e-12) triclinic box = (-4.3211442e-06 -4.2611315e-06 -4.3231241e-06) to (7.0785826 7.0785825 7.0785826) with tilt (3.6091409e-13 2.1502138e-08 -1.6910415e-12) triclinic box = (-4.3211442e-06 -4.2611315e-06 -4.3231241e-06) to (7.0785826 7.0785825 7.0785826) with tilt (3.6091409e-13 2.1502138e-08 -1.6914646e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18095414 estimated absolute RMS force accuracy = 1.5670522e-05 estimated relative force accuracy = 1.0882575e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.017614716 -12.144597 452764.66 397427.96 453413.02 0.0045787345 5516.2467 -0.017255907 -12.144597 452764.66 397427.96 453413.02 0.0045787345 5516.2467 -0.017255907 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 1255.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3222253e-06 -4.2611315e-06 -4.3231241e-06) to (7.0803536 7.0785825 7.0785826) with tilt (3.6091409e-13 2.1502138e-08 -1.6914646e-12) triclinic box = (-4.3222253e-06 -4.2621976e-06 -4.3231241e-06) to (7.0803536 7.0803535 7.0785826) with tilt (3.6091409e-13 2.1502138e-08 -1.6914646e-12) triclinic box = (-4.3222253e-06 -4.2621976e-06 -4.3242057e-06) to (7.0803536 7.0803535 7.0803536) with tilt (3.6091409e-13 2.1502138e-08 -1.6914646e-12) triclinic box = (-4.3222253e-06 -4.2621976e-06 -4.3242057e-06) to (7.0803536 7.0803535 7.0803536) with tilt (3.6100438e-13 2.1502138e-08 -1.6914646e-12) triclinic box = (-4.3222253e-06 -4.2621976e-06 -4.3242057e-06) to (7.0803536 7.0803535 7.0803536) with tilt (3.6100438e-13 2.1507518e-08 -1.6914646e-12) triclinic box = (-4.3222253e-06 -4.2621976e-06 -4.3242057e-06) to (7.0803536 7.0803535 7.0803536) with tilt (3.6100438e-13 2.1507518e-08 -1.6918878e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18095155 estimated absolute RMS force accuracy = 1.5669608e-05 estimated relative force accuracy = 1.088194e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.012239036 -12.143531 451720.6 396440.16 452366.76 -0.0064007464 5566.8134 0.0052105259 -12.143531 451720.6 396440.16 452366.76 -0.0064007464 5566.8134 0.0052105259 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 1254.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3233064e-06 -4.2621976e-06 -4.3242057e-06) to (7.0821245 7.0803535 7.0803536) with tilt (3.6100438e-13 2.1507518e-08 -1.6918878e-12) triclinic box = (-4.3233064e-06 -4.2632636e-06 -4.3242057e-06) to (7.0821245 7.0821245 7.0803536) with tilt (3.6100438e-13 2.1507518e-08 -1.6918878e-12) triclinic box = (-4.3233064e-06 -4.2632636e-06 -4.3252873e-06) to (7.0821245 7.0821245 7.0821246) with tilt (3.6100438e-13 2.1507518e-08 -1.6918878e-12) triclinic box = (-4.3233064e-06 -4.2632636e-06 -4.3252873e-06) to (7.0821245 7.0821245 7.0821246) with tilt (3.6109468e-13 2.1507518e-08 -1.6918878e-12) triclinic box = (-4.3233064e-06 -4.2632636e-06 -4.3252873e-06) to (7.0821245 7.0821245 7.0821246) with tilt (3.6109468e-13 2.1512897e-08 -1.6918878e-12) triclinic box = (-4.3233064e-06 -4.2632636e-06 -4.3252873e-06) to (7.0821245 7.0821245 7.0821246) with tilt (3.6109468e-13 2.1512897e-08 -1.692311e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094896 estimated absolute RMS force accuracy = 1.5668694e-05 estimated relative force accuracy = 1.0881305e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.006883549 -12.142455 450677.89 395455.1 451322.45 0.023474234 5617.9765 -0.0062972755 -12.142455 450677.89 395455.1 451322.45 0.023474234 5617.9765 -0.0062972755 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 1254.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3243875e-06 -4.2632636e-06 -4.3252873e-06) to (7.0838955 7.0821245 7.0821246) with tilt (3.6109468e-13 2.1512897e-08 -1.692311e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3252873e-06) to (7.0838955 7.0838955 7.0821246) with tilt (3.6109468e-13 2.1512897e-08 -1.692311e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6109468e-13 2.1512897e-08 -1.692311e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1512897e-08 -1.692311e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.692311e-12) triclinic box = (-4.3243875e-06 -4.2643297e-06 -4.3263689e-06) to (7.0838955 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094637 estimated absolute RMS force accuracy = 1.5667781e-05 estimated relative force accuracy = 1.0880671e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.00274476 -12.141374 449637.85 394471.2 450281.88 -0.0030394096 5668.3075 -0.0074641833 -12.141374 449637.85 394471.2 450281.88 -0.0030394096 5668.3075 -0.0074641833 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 1254 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3254686e-06 -4.2643297e-06 -4.3263689e-06) to (7.0856665 7.0838955 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3254686e-06 -4.2653958e-06 -4.3263689e-06) to (7.0856665 7.0856664 7.0838955) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3254686e-06 -4.2653958e-06 -4.3274504e-06) to (7.0856665 7.0856664 7.0856665) with tilt (3.6118498e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3254686e-06 -4.2653958e-06 -4.3274504e-06) to (7.0856665 7.0856664 7.0856665) with tilt (3.6127527e-13 2.1518277e-08 -1.6927342e-12) triclinic box = (-4.3254686e-06 -4.2653958e-06 -4.3274504e-06) to (7.0856665 7.0856664 7.0856665) with tilt (3.6127527e-13 2.1523656e-08 -1.6927342e-12) triclinic box = (-4.3254686e-06 -4.2653958e-06 -4.3274504e-06) to (7.0856665 7.0856664 7.0856665) with tilt (3.6127527e-13 2.1523656e-08 -1.6931574e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094378 estimated absolute RMS force accuracy = 1.5666868e-05 estimated relative force accuracy = 1.0880038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.0055758705 -12.140307 448599.8 393487.11 449241.86 -0.0055437116 5718.4895 0.0092758431 -12.140307 448599.8 393487.11 449241.86 -0.0055437116 5718.4895 0.0092758431 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 1253.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3265497e-06 -4.2653958e-06 -4.3274504e-06) to (7.0874375 7.0856664 7.0856665) with tilt (3.6127527e-13 2.1523656e-08 -1.6931574e-12) triclinic box = (-4.3265497e-06 -4.2664619e-06 -4.3274504e-06) to (7.0874375 7.0874374 7.0856665) with tilt (3.6127527e-13 2.1523656e-08 -1.6931574e-12) triclinic box = (-4.3265497e-06 -4.2664619e-06 -4.328532e-06) to (7.0874375 7.0874374 7.0874375) with tilt (3.6127527e-13 2.1523656e-08 -1.6931574e-12) triclinic box = (-4.3265497e-06 -4.2664619e-06 -4.328532e-06) to (7.0874375 7.0874374 7.0874375) with tilt (3.6136557e-13 2.1523656e-08 -1.6931574e-12) triclinic box = (-4.3265497e-06 -4.2664619e-06 -4.328532e-06) to (7.0874375 7.0874374 7.0874375) with tilt (3.6136557e-13 2.1529036e-08 -1.6931574e-12) triclinic box = (-4.3265497e-06 -4.2664619e-06 -4.328532e-06) to (7.0874375 7.0874374 7.0874375) with tilt (3.6136557e-13 2.1529036e-08 -1.6935806e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094119 estimated absolute RMS force accuracy = 1.5665957e-05 estimated relative force accuracy = 1.0879405e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.010767673 -12.139233 447563.87 392506.8 448203.96 -0.0026486877 5768.8717 -0.012146775 -12.139233 447563.87 392506.8 448203.96 -0.0026486877 5768.8717 -0.012146775 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 1252.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3276308e-06 -4.2664619e-06 -4.328532e-06) to (7.0892084 7.0874374 7.0874375) with tilt (3.6136557e-13 2.1529036e-08 -1.6935806e-12) triclinic box = (-4.3276308e-06 -4.267528e-06 -4.328532e-06) to (7.0892084 7.0892084 7.0874375) with tilt (3.6136557e-13 2.1529036e-08 -1.6935806e-12) triclinic box = (-4.3276308e-06 -4.267528e-06 -4.3296136e-06) to (7.0892084 7.0892084 7.0892084) with tilt (3.6136557e-13 2.1529036e-08 -1.6935806e-12) triclinic box = (-4.3276308e-06 -4.267528e-06 -4.3296136e-06) to (7.0892084 7.0892084 7.0892084) with tilt (3.6145586e-13 2.1529036e-08 -1.6935806e-12) triclinic box = (-4.3276308e-06 -4.267528e-06 -4.3296136e-06) to (7.0892084 7.0892084 7.0892084) with tilt (3.6145586e-13 2.1534415e-08 -1.6935806e-12) triclinic box = (-4.3276308e-06 -4.267528e-06 -4.3296136e-06) to (7.0892084 7.0892084 7.0892084) with tilt (3.6145586e-13 2.1534415e-08 -1.6940037e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1809386 estimated absolute RMS force accuracy = 1.5665047e-05 estimated relative force accuracy = 1.0878773e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.016115048 -12.13815 446530.54 391531.1 447169 0.012188048 5819.4457 -0.0088950963 -12.13815 446530.54 391531.1 447169 0.012188048 5819.4457 -0.0088950963 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 1252.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3287119e-06 -4.267528e-06 -4.3296136e-06) to (7.0909794 7.0892084 7.0892084) with tilt (3.6145586e-13 2.1534415e-08 -1.6940037e-12) triclinic box = (-4.3287119e-06 -4.2685941e-06 -4.3296136e-06) to (7.0909794 7.0909794 7.0892084) with tilt (3.6145586e-13 2.1534415e-08 -1.6940037e-12) triclinic box = (-4.3287119e-06 -4.2685941e-06 -4.3306952e-06) to (7.0909794 7.0909794 7.0909794) with tilt (3.6145586e-13 2.1534415e-08 -1.6940037e-12) triclinic box = (-4.3287119e-06 -4.2685941e-06 -4.3306952e-06) to (7.0909794 7.0909794 7.0909794) with tilt (3.6154616e-13 2.1534415e-08 -1.6940037e-12) triclinic box = (-4.3287119e-06 -4.2685941e-06 -4.3306952e-06) to (7.0909794 7.0909794 7.0909794) with tilt (3.6154616e-13 2.1539795e-08 -1.6940037e-12) triclinic box = (-4.3287119e-06 -4.2685941e-06 -4.3306952e-06) to (7.0909794 7.0909794 7.0909794) with tilt (3.6154616e-13 2.1539795e-08 -1.6944269e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18093601 estimated absolute RMS force accuracy = 1.5664137e-05 estimated relative force accuracy = 1.0878141e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.021457806 -12.137058 445500.03 390556.33 446137.04 0.015404479 5869.0913 -0.020397781 -12.137058 445500.03 390556.33 446137.04 0.015404479 5869.0913 -0.020397781 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 1251.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.329793e-06 -4.2685941e-06 -4.3306952e-06) to (7.0927504 7.0909794 7.0909794) with tilt (3.6154616e-13 2.1539795e-08 -1.6944269e-12) triclinic box = (-4.329793e-06 -4.2696601e-06 -4.3306952e-06) to (7.0927504 7.0927503 7.0909794) with tilt (3.6154616e-13 2.1539795e-08 -1.6944269e-12) triclinic box = (-4.329793e-06 -4.2696601e-06 -4.3317768e-06) to (7.0927504 7.0927503 7.0927504) with tilt (3.6154616e-13 2.1539795e-08 -1.6944269e-12) triclinic box = (-4.329793e-06 -4.2696601e-06 -4.3317768e-06) to (7.0927504 7.0927503 7.0927504) with tilt (3.6163646e-13 2.1539795e-08 -1.6944269e-12) triclinic box = (-4.329793e-06 -4.2696601e-06 -4.3317768e-06) to (7.0927504 7.0927503 7.0927504) with tilt (3.6163646e-13 2.1545175e-08 -1.6944269e-12) triclinic box = (-4.329793e-06 -4.2696601e-06 -4.3317768e-06) to (7.0927504 7.0927503 7.0927504) with tilt (3.6163646e-13 2.1545175e-08 -1.6948501e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18093342 estimated absolute RMS force accuracy = 1.5663228e-05 estimated relative force accuracy = 1.087751e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.026789227 -12.135992 444470.5 389582.61 445104.97 0.0051393954 5918.7535 -0.024650404 -12.135992 444470.5 389582.61 445104.97 0.0051393954 5918.7535 -0.024650404 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 1250.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3308741e-06 -4.2696601e-06 -4.3317768e-06) to (7.0945214 7.0927503 7.0927504) with tilt (3.6163646e-13 2.1545175e-08 -1.6948501e-12) triclinic box = (-4.3308741e-06 -4.2707262e-06 -4.3317768e-06) to (7.0945214 7.0945213 7.0927504) with tilt (3.6163646e-13 2.1545175e-08 -1.6948501e-12) triclinic box = (-4.3308741e-06 -4.2707262e-06 -4.3328584e-06) to (7.0945214 7.0945213 7.0945214) with tilt (3.6163646e-13 2.1545175e-08 -1.6948501e-12) triclinic box = (-4.3308741e-06 -4.2707262e-06 -4.3328584e-06) to (7.0945214 7.0945213 7.0945214) with tilt (3.6172675e-13 2.1545175e-08 -1.6948501e-12) triclinic box = (-4.3308741e-06 -4.2707262e-06 -4.3328584e-06) to (7.0945214 7.0945213 7.0945214) with tilt (3.6172675e-13 2.1550554e-08 -1.6948501e-12) triclinic box = (-4.3308741e-06 -4.2707262e-06 -4.3328584e-06) to (7.0945214 7.0945213 7.0945214) with tilt (3.6172675e-13 2.1550554e-08 -1.6952733e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18093084 estimated absolute RMS force accuracy = 1.566232e-05 estimated relative force accuracy = 1.0876879e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.032090598 -12.134899 443444.56 388612.5 444076.55 0.010743414 5968.8987 -0.00011899022 -12.134899 443444.56 388612.5 444076.55 0.010743414 5968.8987 -0.00011899022 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 1249.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3319552e-06 -4.2707262e-06 -4.3328584e-06) to (7.0962923 7.0945213 7.0945214) with tilt (3.6172675e-13 2.1550554e-08 -1.6952733e-12) triclinic box = (-4.3319552e-06 -4.2717923e-06 -4.3328584e-06) to (7.0962923 7.0962923 7.0945214) with tilt (3.6172675e-13 2.1550554e-08 -1.6952733e-12) triclinic box = (-4.3319552e-06 -4.2717923e-06 -4.33394e-06) to (7.0962923 7.0962923 7.0962923) with tilt (3.6172675e-13 2.1550554e-08 -1.6952733e-12) triclinic box = (-4.3319552e-06 -4.2717923e-06 -4.33394e-06) to (7.0962923 7.0962923 7.0962923) with tilt (3.6181705e-13 2.1550554e-08 -1.6952733e-12) triclinic box = (-4.3319552e-06 -4.2717923e-06 -4.33394e-06) to (7.0962923 7.0962923 7.0962923) with tilt (3.6181705e-13 2.1555934e-08 -1.6952733e-12) triclinic box = (-4.3319552e-06 -4.2717923e-06 -4.33394e-06) to (7.0962923 7.0962923 7.0962923) with tilt (3.6181705e-13 2.1555934e-08 -1.6956965e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18092825 estimated absolute RMS force accuracy = 1.5661413e-05 estimated relative force accuracy = 1.087625e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.037398863 -12.133805 442419.49 387644.67 443051.03 0.003019362 6018.4812 -0.0046752146 -12.133805 442419.49 387644.67 443051.03 0.003019362 6018.4812 -0.0046752146 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 1248.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3330363e-06 -4.2717923e-06 -4.33394e-06) to (7.0980633 7.0962923 7.0962923) with tilt (3.6181705e-13 2.1555934e-08 -1.6956965e-12) triclinic box = (-4.3330363e-06 -4.2728584e-06 -4.33394e-06) to (7.0980633 7.0980633 7.0962923) with tilt (3.6181705e-13 2.1555934e-08 -1.6956965e-12) triclinic box = (-4.3330363e-06 -4.2728584e-06 -4.3350216e-06) to (7.0980633 7.0980633 7.0980633) with tilt (3.6181705e-13 2.1555934e-08 -1.6956965e-12) triclinic box = (-4.3330363e-06 -4.2728584e-06 -4.3350216e-06) to (7.0980633 7.0980633 7.0980633) with tilt (3.6190735e-13 2.1555934e-08 -1.6956965e-12) triclinic box = (-4.3330363e-06 -4.2728584e-06 -4.3350216e-06) to (7.0980633 7.0980633 7.0980633) with tilt (3.6190735e-13 2.1561313e-08 -1.6956965e-12) triclinic box = (-4.3330363e-06 -4.2728584e-06 -4.3350216e-06) to (7.0980633 7.0980633 7.0980633) with tilt (3.6190735e-13 2.1561313e-08 -1.6961197e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18092566 estimated absolute RMS force accuracy = 1.5660507e-05 estimated relative force accuracy = 1.087562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.042677163 -12.132717 441397.34 386677.61 442027.67 -0.0006470877 6067.7074 -0.014228951 -12.132717 441397.34 386677.61 442027.67 -0.0006470877 6067.7074 -0.014228951 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24956 ave 24956 max 24956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24956 Ave neighs/atom = 1247.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3341174e-06 -4.2728584e-06 -4.3350216e-06) to (7.0998343 7.0980633 7.0980633) with tilt (3.6190735e-13 2.1561313e-08 -1.6961197e-12) triclinic box = (-4.3341174e-06 -4.2739245e-06 -4.3350216e-06) to (7.0998343 7.0998342 7.0980633) with tilt (3.6190735e-13 2.1561313e-08 -1.6961197e-12) triclinic box = (-4.3341174e-06 -4.2739245e-06 -4.3361032e-06) to (7.0998343 7.0998342 7.0998343) with tilt (3.6190735e-13 2.1561313e-08 -1.6961197e-12) triclinic box = (-4.3341174e-06 -4.2739245e-06 -4.3361032e-06) to (7.0998343 7.0998342 7.0998343) with tilt (3.6199764e-13 2.1561313e-08 -1.6961197e-12) triclinic box = (-4.3341174e-06 -4.2739245e-06 -4.3361032e-06) to (7.0998343 7.0998342 7.0998343) with tilt (3.6199764e-13 2.1566693e-08 -1.6961197e-12) triclinic box = (-4.3341174e-06 -4.2739245e-06 -4.3361032e-06) to (7.0998343 7.0998342 7.0998343) with tilt (3.6199764e-13 2.1566693e-08 -1.6965428e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18092308 estimated absolute RMS force accuracy = 1.5659602e-05 estimated relative force accuracy = 1.0874992e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.047952195 -12.131627 440376.93 385713.19 441005.64 0.0051274918 6116.7346 -0.0056665903 -12.131627 440376.93 385713.19 441005.64 0.0051274918 6116.7346 -0.0056665903 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 1245 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3351985e-06 -4.2739245e-06 -4.3361032e-06) to (7.1016053 7.0998342 7.0998343) with tilt (3.6199764e-13 2.1566693e-08 -1.6965428e-12) triclinic box = (-4.3351985e-06 -4.2749905e-06 -4.3361032e-06) to (7.1016053 7.1016052 7.0998343) with tilt (3.6199764e-13 2.1566693e-08 -1.6965428e-12) triclinic box = (-4.3351985e-06 -4.2749905e-06 -4.3371848e-06) to (7.1016053 7.1016052 7.1016053) with tilt (3.6199764e-13 2.1566693e-08 -1.6965428e-12) triclinic box = (-4.3351985e-06 -4.2749905e-06 -4.3371848e-06) to (7.1016053 7.1016052 7.1016053) with tilt (3.6208794e-13 2.1566693e-08 -1.6965428e-12) triclinic box = (-4.3351985e-06 -4.2749905e-06 -4.3371848e-06) to (7.1016053 7.1016052 7.1016053) with tilt (3.6208794e-13 2.1572072e-08 -1.6965428e-12) triclinic box = (-4.3351985e-06 -4.2749905e-06 -4.3371848e-06) to (7.1016053 7.1016052 7.1016053) with tilt (3.6208794e-13 2.1572072e-08 -1.696966e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18092049 estimated absolute RMS force accuracy = 1.5658697e-05 estimated relative force accuracy = 1.0874363e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.053206691 -12.130536 439359.04 384750.09 439985.63 0.00062521358 6166.0112 -0.013566374 -12.130536 439359.04 384750.09 439985.63 0.00062521358 6166.0112 -0.013566374 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24868 ave 24868 max 24868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24868 Ave neighs/atom = 1243.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3362796e-06 -4.2749905e-06 -4.3371848e-06) to (7.1033762 7.1016052 7.1016053) with tilt (3.6208794e-13 2.1572072e-08 -1.696966e-12) triclinic box = (-4.3362796e-06 -4.2760566e-06 -4.3371848e-06) to (7.1033762 7.1033762 7.1016053) with tilt (3.6208794e-13 2.1572072e-08 -1.696966e-12) triclinic box = (-4.3362796e-06 -4.2760566e-06 -4.3382664e-06) to (7.1033762 7.1033762 7.1033762) with tilt (3.6208794e-13 2.1572072e-08 -1.696966e-12) triclinic box = (-4.3362796e-06 -4.2760566e-06 -4.3382664e-06) to (7.1033762 7.1033762 7.1033762) with tilt (3.6217823e-13 2.1572072e-08 -1.696966e-12) triclinic box = (-4.3362796e-06 -4.2760566e-06 -4.3382664e-06) to (7.1033762 7.1033762 7.1033762) with tilt (3.6217823e-13 2.1577452e-08 -1.696966e-12) triclinic box = (-4.3362796e-06 -4.2760566e-06 -4.3382664e-06) to (7.1033762 7.1033762 7.1033762) with tilt (3.6217823e-13 2.1577452e-08 -1.6973892e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18091791 estimated absolute RMS force accuracy = 1.5657794e-05 estimated relative force accuracy = 1.0873736e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.058448825 -12.12943 438344.02 383791.01 438969.01 0.024427457 6214.6038 0.0085181873 -12.12943 438344.02 383791.01 438969.01 0.024427457 6214.6038 0.0085181873 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 1242.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3373607e-06 -4.2760566e-06 -4.3382664e-06) to (7.1051472 7.1033762 7.1033762) with tilt (3.6217823e-13 2.1577452e-08 -1.6973892e-12) triclinic box = (-4.3373607e-06 -4.2771227e-06 -4.3382664e-06) to (7.1051472 7.1051471 7.1033762) with tilt (3.6217823e-13 2.1577452e-08 -1.6973892e-12) triclinic box = (-4.3373607e-06 -4.2771227e-06 -4.339348e-06) to (7.1051472 7.1051471 7.1051472) with tilt (3.6217823e-13 2.1577452e-08 -1.6973892e-12) triclinic box = (-4.3373607e-06 -4.2771227e-06 -4.339348e-06) to (7.1051472 7.1051471 7.1051472) with tilt (3.6226853e-13 2.1577452e-08 -1.6973892e-12) triclinic box = (-4.3373607e-06 -4.2771227e-06 -4.339348e-06) to (7.1051472 7.1051471 7.1051472) with tilt (3.6226853e-13 2.1582831e-08 -1.6973892e-12) triclinic box = (-4.3373607e-06 -4.2771227e-06 -4.339348e-06) to (7.1051472 7.1051471 7.1051472) with tilt (3.6226853e-13 2.1582831e-08 -1.6978124e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18091533 estimated absolute RMS force accuracy = 1.5656891e-05 estimated relative force accuracy = 1.0873109e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.063672733 -12.128336 437330.09 382833 437953.7 0.019540989 6263.544 -0.021194293 -12.128336 437330.09 382833 437953.7 0.019540989 6263.544 -0.021194293 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 1242.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3384418e-06 -4.2771227e-06 -4.339348e-06) to (7.1069182 7.1051471 7.1051472) with tilt (3.6226853e-13 2.1582831e-08 -1.6978124e-12) triclinic box = (-4.3384418e-06 -4.2781888e-06 -4.339348e-06) to (7.1069182 7.1069181 7.1051472) with tilt (3.6226853e-13 2.1582831e-08 -1.6978124e-12) triclinic box = (-4.3384418e-06 -4.2781888e-06 -4.3404296e-06) to (7.1069182 7.1069181 7.1069182) with tilt (3.6226853e-13 2.1582831e-08 -1.6978124e-12) triclinic box = (-4.3384418e-06 -4.2781888e-06 -4.3404296e-06) to (7.1069182 7.1069181 7.1069182) with tilt (3.6235883e-13 2.1582831e-08 -1.6978124e-12) triclinic box = (-4.3384418e-06 -4.2781888e-06 -4.3404296e-06) to (7.1069182 7.1069181 7.1069182) with tilt (3.6235883e-13 2.1588211e-08 -1.6978124e-12) triclinic box = (-4.3384418e-06 -4.2781888e-06 -4.3404296e-06) to (7.1069182 7.1069181 7.1069182) with tilt (3.6235883e-13 2.1588211e-08 -1.6982356e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18091274 estimated absolute RMS force accuracy = 1.5655989e-05 estimated relative force accuracy = 1.0872483e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.068887615 -12.127245 436318.41 381877.14 436939.61 0.0050846245 6312.2836 -0.0075284303 -12.127245 436318.41 381877.14 436939.61 0.0050846245 6312.2836 -0.0075284303 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24792 ave 24792 max 24792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24792 Ave neighs/atom = 1239.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3395229e-06 -4.2781888e-06 -4.3404296e-06) to (7.1086892 7.1069181 7.1069182) with tilt (3.6235883e-13 2.1588211e-08 -1.6982356e-12) triclinic box = (-4.3395229e-06 -4.2792549e-06 -4.3404296e-06) to (7.1086892 7.1086891 7.1069182) with tilt (3.6235883e-13 2.1588211e-08 -1.6982356e-12) triclinic box = (-4.3395229e-06 -4.2792549e-06 -4.3415111e-06) to (7.1086892 7.1086891 7.1086892) with tilt (3.6235883e-13 2.1588211e-08 -1.6982356e-12) triclinic box = (-4.3395229e-06 -4.2792549e-06 -4.3415111e-06) to (7.1086892 7.1086891 7.1086892) with tilt (3.6244912e-13 2.1588211e-08 -1.6982356e-12) triclinic box = (-4.3395229e-06 -4.2792549e-06 -4.3415111e-06) to (7.1086892 7.1086891 7.1086892) with tilt (3.6244912e-13 2.1593591e-08 -1.6982356e-12) triclinic box = (-4.3395229e-06 -4.2792549e-06 -4.3415111e-06) to (7.1086892 7.1086891 7.1086892) with tilt (3.6244912e-13 2.1593591e-08 -1.6986588e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18091016 estimated absolute RMS force accuracy = 1.5655088e-05 estimated relative force accuracy = 1.0871857e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.074084694 -12.126131 435310.49 380924.67 435930.06 0.0064319893 6360.3913 -0.0076040942 -12.126131 435310.49 380924.67 435930.06 0.0064319893 6360.3913 -0.0076040942 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24744 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 1237.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.340604e-06 -4.2792549e-06 -4.3415111e-06) to (7.1104601 7.1086891 7.1086892) with tilt (3.6244912e-13 2.1593591e-08 -1.6986588e-12) triclinic box = (-4.340604e-06 -4.280321e-06 -4.3415111e-06) to (7.1104601 7.1104601 7.1086892) with tilt (3.6244912e-13 2.1593591e-08 -1.6986588e-12) triclinic box = (-4.340604e-06 -4.280321e-06 -4.3425927e-06) to (7.1104601 7.1104601 7.1104601) with tilt (3.6244912e-13 2.1593591e-08 -1.6986588e-12) triclinic box = (-4.340604e-06 -4.280321e-06 -4.3425927e-06) to (7.1104601 7.1104601 7.1104601) with tilt (3.6253942e-13 2.1593591e-08 -1.6986588e-12) triclinic box = (-4.340604e-06 -4.280321e-06 -4.3425927e-06) to (7.1104601 7.1104601 7.1104601) with tilt (3.6253942e-13 2.159897e-08 -1.6986588e-12) triclinic box = (-4.340604e-06 -4.280321e-06 -4.3425927e-06) to (7.1104601 7.1104601 7.1104601) with tilt (3.6253942e-13 2.159897e-08 -1.6990819e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18090758 estimated absolute RMS force accuracy = 1.5654188e-05 estimated relative force accuracy = 1.0871232e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.079267417 -12.125025 434303.12 379973.64 434921.52 -0.008130538 6408.8455 -0.01826522 -12.125025 434303.12 379973.64 434921.52 -0.008130538 6408.8455 -0.01826522 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24744 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 1237.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3416851e-06 -4.280321e-06 -4.3425927e-06) to (7.1122311 7.1104601 7.1104601) with tilt (3.6253942e-13 2.159897e-08 -1.6990819e-12) triclinic box = (-4.3416851e-06 -4.281387e-06 -4.3425927e-06) to (7.1122311 7.112231 7.1104601) with tilt (3.6253942e-13 2.159897e-08 -1.6990819e-12) triclinic box = (-4.3416851e-06 -4.281387e-06 -4.3436743e-06) to (7.1122311 7.112231 7.1122311) with tilt (3.6253942e-13 2.159897e-08 -1.6990819e-12) triclinic box = (-4.3416851e-06 -4.281387e-06 -4.3436743e-06) to (7.1122311 7.112231 7.1122311) with tilt (3.6262972e-13 2.159897e-08 -1.6990819e-12) triclinic box = (-4.3416851e-06 -4.281387e-06 -4.3436743e-06) to (7.1122311 7.112231 7.1122311) with tilt (3.6262972e-13 2.160435e-08 -1.6990819e-12) triclinic box = (-4.3416851e-06 -4.281387e-06 -4.3436743e-06) to (7.1122311 7.112231 7.1122311) with tilt (3.6262972e-13 2.160435e-08 -1.6995051e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.180905 estimated absolute RMS force accuracy = 1.5653288e-05 estimated relative force accuracy = 1.0870607e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.084439927 -12.123922 433298.58 379024.58 433915.18 -0.0018576834 6456.6899 0.0063938769 -12.123922 433298.58 379024.58 433915.18 -0.0018576834 6456.6899 0.0063938769 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 1237 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3427662e-06 -4.281387e-06 -4.3436743e-06) to (7.1140021 7.112231 7.1122311) with tilt (3.6262972e-13 2.160435e-08 -1.6995051e-12) triclinic box = (-4.3427662e-06 -4.2824531e-06 -4.3436743e-06) to (7.1140021 7.114002 7.1122311) with tilt (3.6262972e-13 2.160435e-08 -1.6995051e-12) triclinic box = (-4.3427662e-06 -4.2824531e-06 -4.3447559e-06) to (7.1140021 7.114002 7.1140021) with tilt (3.6262972e-13 2.160435e-08 -1.6995051e-12) triclinic box = (-4.3427662e-06 -4.2824531e-06 -4.3447559e-06) to (7.1140021 7.114002 7.1140021) with tilt (3.6272001e-13 2.160435e-08 -1.6995051e-12) triclinic box = (-4.3427662e-06 -4.2824531e-06 -4.3447559e-06) to (7.1140021 7.114002 7.1140021) with tilt (3.6272001e-13 2.1609729e-08 -1.6995051e-12) triclinic box = (-4.3427662e-06 -4.2824531e-06 -4.3447559e-06) to (7.1140021 7.114002 7.1140021) with tilt (3.6272001e-13 2.1609729e-08 -1.6999283e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18090242 estimated absolute RMS force accuracy = 1.565239e-05 estimated relative force accuracy = 1.0869983e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.089599045 -12.122809 432296.37 378078.03 432911.38 -0.0023362294 6504.4879 -0.01725797 -12.122809 432296.37 378078.03 432911.38 -0.0023362294 6504.4879 -0.01725797 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24732 ave 24732 max 24732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24732 Ave neighs/atom = 1236.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3438473e-06 -4.2824531e-06 -4.3447559e-06) to (7.1157731 7.114002 7.1140021) with tilt (3.6272001e-13 2.1609729e-08 -1.6999283e-12) triclinic box = (-4.3438473e-06 -4.2835192e-06 -4.3447559e-06) to (7.1157731 7.115773 7.1140021) with tilt (3.6272001e-13 2.1609729e-08 -1.6999283e-12) triclinic box = (-4.3438473e-06 -4.2835192e-06 -4.3458375e-06) to (7.1157731 7.115773 7.1157731) with tilt (3.6272001e-13 2.1609729e-08 -1.6999283e-12) triclinic box = (-4.3438473e-06 -4.2835192e-06 -4.3458375e-06) to (7.1157731 7.115773 7.1157731) with tilt (3.6281031e-13 2.1609729e-08 -1.6999283e-12) triclinic box = (-4.3438473e-06 -4.2835192e-06 -4.3458375e-06) to (7.1157731 7.115773 7.1157731) with tilt (3.6281031e-13 2.1615109e-08 -1.6999283e-12) triclinic box = (-4.3438473e-06 -4.2835192e-06 -4.3458375e-06) to (7.1157731 7.115773 7.1157731) with tilt (3.6281031e-13 2.1615109e-08 -1.7003515e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089984 estimated absolute RMS force accuracy = 1.5651492e-05 estimated relative force accuracy = 1.086936e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.094733818 -12.121701 431296.28 377133.41 431909.19 0.032030283 6552.3284 -0.010311265 -12.121701 431296.28 377133.41 431909.19 0.032030283 6552.3284 -0.010311265 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 1236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3449284e-06 -4.2835192e-06 -4.3458375e-06) to (7.117544 7.115773 7.1157731) with tilt (3.6281031e-13 2.1615109e-08 -1.7003515e-12) triclinic box = (-4.3449284e-06 -4.2845853e-06 -4.3458375e-06) to (7.117544 7.117544 7.1157731) with tilt (3.6281031e-13 2.1615109e-08 -1.7003515e-12) triclinic box = (-4.3449284e-06 -4.2845853e-06 -4.3469191e-06) to (7.117544 7.117544 7.117544) with tilt (3.6281031e-13 2.1615109e-08 -1.7003515e-12) triclinic box = (-4.3449284e-06 -4.2845853e-06 -4.3469191e-06) to (7.117544 7.117544 7.117544) with tilt (3.629006e-13 2.1615109e-08 -1.7003515e-12) triclinic box = (-4.3449284e-06 -4.2845853e-06 -4.3469191e-06) to (7.117544 7.117544 7.117544) with tilt (3.629006e-13 2.1620488e-08 -1.7003515e-12) triclinic box = (-4.3449284e-06 -4.2845853e-06 -4.3469191e-06) to (7.117544 7.117544 7.117544) with tilt (3.629006e-13 2.1620488e-08 -1.7007747e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089726 estimated absolute RMS force accuracy = 1.5650595e-05 estimated relative force accuracy = 1.0868737e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.099868853 -12.120582 430298.17 376191.05 430910.04 0.0015005957 6599.7764 0.0010578782 -12.120582 430298.17 376191.05 430910.04 0.0015005957 6599.7764 0.0010578782 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 1236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3460095e-06 -4.2845853e-06 -4.3469191e-06) to (7.119315 7.117544 7.117544) with tilt (3.629006e-13 2.1620488e-08 -1.7007747e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3469191e-06) to (7.119315 7.1193149 7.117544) with tilt (3.629006e-13 2.1620488e-08 -1.7007747e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629006e-13 2.1620488e-08 -1.7007747e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1620488e-08 -1.7007747e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1625868e-08 -1.7007747e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1625868e-08 -1.7011979e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089468 estimated absolute RMS force accuracy = 1.5649699e-05 estimated relative force accuracy = 1.0868114e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3026 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0.10498614 -12.119475 429301.53 375250.06 429911.93 0.016549335 6647.0392 -0.021673517 -12.119475 429301.53 375250.06 429911.93 0.016549335 6647.0392 -0.021673517 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24716 ave 24716 max 24716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24716 Ave neighs/atom = 1235.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 411487.83901182858972 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1625868e-08 -1.7011979e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1625868e-08 -1.7011979e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1625868e-08 -1.7011979e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1625868e-08 -1.7011979e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1625868e-08 -1.7011979e-12) triclinic box = (-4.3460095e-06 -4.2856514e-06 -4.3480007e-06) to (7.119315 7.1193149 7.119315) with tilt (3.629909e-13 2.1625868e-08 -1.7011979e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089468 estimated absolute RMS force accuracy = 1.5649699e-05 estimated relative force accuracy = 1.0868114e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3026 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3026 0 -12.119475 429301.53 375250.06 429911.93 0.016549335 6647.0392 -0.021673517 -12.119475 429301.53 375250.06 429911.93 0.016549335 6647.0392 -0.021673517 3028 0 -12.119475 429301.51 375250.05 429911.92 0.015815542 6647.0347 -0.029276393 -12.119475 429301.51 375250.05 429911.92 0.015815542 6647.0347 -0.029276393 Loop time of 0.0302408 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.1194754307791 -12.1194754957762 -12.1194754957762 Force two-norm initial, final = 160.82986 160.82985 Force max component initial, final = 96.817673 96.817672 Final line search alpha, max atom move = 7.8801673e-12 7.6293945e-10 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025951 | 0.025951 | 0.025951 | 0.0 | 85.81 Bond | 9.737e-06 | 9.737e-06 | 9.737e-06 | 0.0 | 0.03 Kspace | 0.00017019 | 0.00017019 | 0.00017019 | 0.0 | 0.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017353 | 0.0017353 | 0.0017353 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.273e-06 | 6.273e-06 | 6.273e-06 | 0.0 | 0.02 Other | | 0.002368 | | | 7.83 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24716 ave 24716 max 24716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24716 Ave neighs/atom = 1235.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089468 estimated absolute RMS force accuracy = 1.5649699e-05 estimated relative force accuracy = 1.0868114e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3028 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3028 0.10498636 -12.119475 429289.31 375250.05 429882.31 0.016326617 6643.055 -0.030031157 -12.119475 429289.31 375250.05 429882.31 0.016326617 6643.055 -0.030031157 3081 0.0028663789 -12.119798 434230.53 376617.08 434785.39 -0.0061586032 5580.8701 -0.0074778899 -12.119798 434230.53 376617.08 434785.39 -0.0061586032 5580.8701 -0.0074778899 Loop time of 0.0437309 on 1 procs for 53 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.1194754957761 -12.1197983736341 -12.1197984426423 Force two-norm initial, final = 0.42525394 0.0095046311 Force max component initial, final = 0.10498636 0.0028663789 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 53 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040437 | 0.040437 | 0.040437 | 0.0 | 92.47 Bond | 1.2659e-05 | 1.2659e-05 | 1.2659e-05 | 0.0 | 0.03 Kspace | 0.00026408 | 0.00026408 | 0.00026408 | 0.0 | 0.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027699 | 0.0027699 | 0.0027699 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002467 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24716 ave 24716 max 24716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24716 Ave neighs/atom = 1235.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 76 =========================== Changing box ... triclinic box = (-4.3350734e-06 -4.295134e-06 -4.3588639e-06) to (7.0837184 7.1193149 7.119315) with tilt (3.6385314e-13 2.1961611e-08 -1.7023314e-12) triclinic box = (-4.3350734e-06 -4.2736584e-06 -4.3588639e-06) to (7.0837184 7.0837184 7.119315) with tilt (3.6385314e-13 2.1961611e-08 -1.7023314e-12) triclinic box = (-4.3350734e-06 -4.2736584e-06 -4.3370696e-06) to (7.0837184 7.0837184 7.0837184) with tilt (3.6385314e-13 2.1961611e-08 -1.7023314e-12) triclinic box = (-4.3350734e-06 -4.2736584e-06 -4.3370696e-06) to (7.0837184 7.0837184 7.0837184) with tilt (3.6203387e-13 2.1961611e-08 -1.7023314e-12) triclinic box = (-4.3350734e-06 -4.2736584e-06 -4.3370696e-06) to (7.0837184 7.0837184 7.0837184) with tilt (3.6203387e-13 2.1851803e-08 -1.7023314e-12) triclinic box = (-4.3350734e-06 -4.2736584e-06 -4.3370696e-06) to (7.0837184 7.0837184 7.0837184) with tilt (3.6203387e-13 2.1851803e-08 -1.6938197e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094663 estimated absolute RMS force accuracy = 1.5667872e-05 estimated relative force accuracy = 1.0880735e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.10967862 -12.141173 454870.36 395996.6 455455.16 -0.0002625889 4584.5065 -0.0033334837 -12.141173 454870.36 395996.6 455455.16 -0.0002625889 4584.5065 -0.0033334837 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 1254 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3361626e-06 -4.2736584e-06 -4.3370696e-06) to (7.0854983 7.0837184 7.0837184) with tilt (3.6203387e-13 2.1851803e-08 -1.6938197e-12) triclinic box = (-4.3361626e-06 -4.2747321e-06 -4.3370696e-06) to (7.0854983 7.0854982 7.0837184) with tilt (3.6203387e-13 2.1851803e-08 -1.6938197e-12) triclinic box = (-4.3361626e-06 -4.2747321e-06 -4.3381593e-06) to (7.0854983 7.0854982 7.0854983) with tilt (3.6203387e-13 2.1851803e-08 -1.6938197e-12) triclinic box = (-4.3361626e-06 -4.2747321e-06 -4.3381593e-06) to (7.0854983 7.0854982 7.0854983) with tilt (3.6212484e-13 2.1851803e-08 -1.6938197e-12) triclinic box = (-4.3361626e-06 -4.2747321e-06 -4.3381593e-06) to (7.0854983 7.0854982 7.0854983) with tilt (3.6212484e-13 2.1857293e-08 -1.6938197e-12) triclinic box = (-4.3361626e-06 -4.2747321e-06 -4.3381593e-06) to (7.0854983 7.0854982 7.0854983) with tilt (3.6212484e-13 2.1857293e-08 -1.6942453e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094403 estimated absolute RMS force accuracy = 1.5666955e-05 estimated relative force accuracy = 1.0880098e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.10405495 -12.140131 453816.46 395002.65 454400.02 0.013458334 4635.7866 0.0015386345 -12.140131 453816.46 395002.65 454400.02 0.013458334 4635.7866 0.0015386345 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 1253.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3372518e-06 -4.2747321e-06 -4.3381593e-06) to (7.0872781 7.0854982 7.0854983) with tilt (3.6212484e-13 2.1857293e-08 -1.6942453e-12) triclinic box = (-4.3372518e-06 -4.2758059e-06 -4.3381593e-06) to (7.0872781 7.087278 7.0854983) with tilt (3.6212484e-13 2.1857293e-08 -1.6942453e-12) triclinic box = (-4.3372518e-06 -4.2758059e-06 -4.339249e-06) to (7.0872781 7.087278 7.0872781) with tilt (3.6212484e-13 2.1857293e-08 -1.6942453e-12) triclinic box = (-4.3372518e-06 -4.2758059e-06 -4.339249e-06) to (7.0872781 7.087278 7.0872781) with tilt (3.622158e-13 2.1857293e-08 -1.6942453e-12) triclinic box = (-4.3372518e-06 -4.2758059e-06 -4.339249e-06) to (7.0872781 7.087278 7.0872781) with tilt (3.622158e-13 2.1862784e-08 -1.6942453e-12) triclinic box = (-4.3372518e-06 -4.2758059e-06 -4.339249e-06) to (7.0872781 7.087278 7.0872781) with tilt (3.622158e-13 2.1862784e-08 -1.6946709e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18094142 estimated absolute RMS force accuracy = 1.5666039e-05 estimated relative force accuracy = 1.0879462e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.098462382 -12.139075 452765.36 394016.23 453347.99 -0.0020871865 4687.2444 -0.005893521 -12.139075 452765.36 394016.23 453347.99 -0.0020871865 4687.2444 -0.005893521 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 1253.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3383411e-06 -4.2758059e-06 -4.339249e-06) to (7.0890579 7.087278 7.0872781) with tilt (3.622158e-13 2.1862784e-08 -1.6946709e-12) triclinic box = (-4.3383411e-06 -4.2768797e-06 -4.339249e-06) to (7.0890579 7.0890579 7.0872781) with tilt (3.622158e-13 2.1862784e-08 -1.6946709e-12) triclinic box = (-4.3383411e-06 -4.2768797e-06 -4.3403387e-06) to (7.0890579 7.0890579 7.0890579) with tilt (3.622158e-13 2.1862784e-08 -1.6946709e-12) triclinic box = (-4.3383411e-06 -4.2768797e-06 -4.3403387e-06) to (7.0890579 7.0890579 7.0890579) with tilt (3.6230676e-13 2.1862784e-08 -1.6946709e-12) triclinic box = (-4.3383411e-06 -4.2768797e-06 -4.3403387e-06) to (7.0890579 7.0890579 7.0890579) with tilt (3.6230676e-13 2.1868274e-08 -1.6946709e-12) triclinic box = (-4.3383411e-06 -4.2768797e-06 -4.3403387e-06) to (7.0890579 7.0890579 7.0890579) with tilt (3.6230676e-13 2.1868274e-08 -1.6950965e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18093882 estimated absolute RMS force accuracy = 1.5665124e-05 estimated relative force accuracy = 1.0878826e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.092874334 -12.138023 451716.25 393032.1 452296.37 0.018185769 4737.9992 -0.013454347 -12.138023 451716.25 393032.1 452296.37 0.018185769 4737.9992 -0.013454347 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 1252.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3394303e-06 -4.2768797e-06 -4.3403387e-06) to (7.0908378 7.0890579 7.0890579) with tilt (3.6230676e-13 2.1868274e-08 -1.6950965e-12) triclinic box = (-4.3394303e-06 -4.2779535e-06 -4.3403387e-06) to (7.0908378 7.0908377 7.0890579) with tilt (3.6230676e-13 2.1868274e-08 -1.6950965e-12) triclinic box = (-4.3394303e-06 -4.2779535e-06 -4.3414285e-06) to (7.0908378 7.0908377 7.0908378) with tilt (3.6230676e-13 2.1868274e-08 -1.6950965e-12) triclinic box = (-4.3394303e-06 -4.2779535e-06 -4.3414285e-06) to (7.0908378 7.0908377 7.0908378) with tilt (3.6239773e-13 2.1868274e-08 -1.6950965e-12) triclinic box = (-4.3394303e-06 -4.2779535e-06 -4.3414285e-06) to (7.0908378 7.0908377 7.0908378) with tilt (3.6239773e-13 2.1873765e-08 -1.6950965e-12) triclinic box = (-4.3394303e-06 -4.2779535e-06 -4.3414285e-06) to (7.0908378 7.0908377 7.0908378) with tilt (3.6239773e-13 2.1873765e-08 -1.6955221e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18093622 estimated absolute RMS force accuracy = 1.566421e-05 estimated relative force accuracy = 1.0878192e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.087299297 -12.136966 450670.74 392048.71 451249.26 0.005948634 4789.13 0.0056321992 -12.136966 450670.74 392048.71 451249.26 0.005948634 4789.13 0.0056321992 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 1252.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3405195e-06 -4.2779535e-06 -4.3414285e-06) to (7.0926176 7.0908377 7.0908378) with tilt (3.6239773e-13 2.1873765e-08 -1.6955221e-12) triclinic box = (-4.3405195e-06 -4.2790273e-06 -4.3414285e-06) to (7.0926176 7.0926175 7.0908378) with tilt (3.6239773e-13 2.1873765e-08 -1.6955221e-12) triclinic box = (-4.3405195e-06 -4.2790273e-06 -4.3425182e-06) to (7.0926176 7.0926175 7.0926176) with tilt (3.6239773e-13 2.1873765e-08 -1.6955221e-12) triclinic box = (-4.3405195e-06 -4.2790273e-06 -4.3425182e-06) to (7.0926176 7.0926175 7.0926176) with tilt (3.6248869e-13 2.1873765e-08 -1.6955221e-12) triclinic box = (-4.3405195e-06 -4.2790273e-06 -4.3425182e-06) to (7.0926176 7.0926175 7.0926176) with tilt (3.6248869e-13 2.1879255e-08 -1.6955221e-12) triclinic box = (-4.3405195e-06 -4.2790273e-06 -4.3425182e-06) to (7.0926176 7.0926175 7.0926176) with tilt (3.6248869e-13 2.1879255e-08 -1.6959477e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18093362 estimated absolute RMS force accuracy = 1.5663296e-05 estimated relative force accuracy = 1.0877557e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.081748635 -12.135912 449625.89 391067.74 450203.21 0.016837583 4839.6753 0.00072995465 -12.135912 449625.89 391067.74 450203.21 0.016837583 4839.6753 0.00072995465 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 1251.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3416087e-06 -4.2790273e-06 -4.3425182e-06) to (7.0943974 7.0926175 7.0926176) with tilt (3.6248869e-13 2.1879255e-08 -1.6959477e-12) triclinic box = (-4.3416087e-06 -4.2801011e-06 -4.3425182e-06) to (7.0943974 7.0943973 7.0926176) with tilt (3.6248869e-13 2.1879255e-08 -1.6959477e-12) triclinic box = (-4.3416087e-06 -4.2801011e-06 -4.3436079e-06) to (7.0943974 7.0943973 7.0943974) with tilt (3.6248869e-13 2.1879255e-08 -1.6959477e-12) triclinic box = (-4.3416087e-06 -4.2801011e-06 -4.3436079e-06) to (7.0943974 7.0943973 7.0943974) with tilt (3.6257965e-13 2.1879255e-08 -1.6959477e-12) triclinic box = (-4.3416087e-06 -4.2801011e-06 -4.3436079e-06) to (7.0943974 7.0943973 7.0943974) with tilt (3.6257965e-13 2.1884746e-08 -1.6959477e-12) triclinic box = (-4.3416087e-06 -4.2801011e-06 -4.3436079e-06) to (7.0943974 7.0943973 7.0943974) with tilt (3.6257965e-13 2.1884746e-08 -1.6963732e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18093102 estimated absolute RMS force accuracy = 1.5662384e-05 estimated relative force accuracy = 1.0876924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.076203361 -12.134852 448584.08 390089.51 449159.35 -0.0055517012 4890.1822 0.0038803267 -12.134852 448584.08 390089.51 449159.35 -0.0055517012 4890.1822 0.0038803267 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 1250 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3426979e-06 -4.2801011e-06 -4.3436079e-06) to (7.0961772 7.0943973 7.0943974) with tilt (3.6257965e-13 2.1884746e-08 -1.6963732e-12) triclinic box = (-4.3426979e-06 -4.2811748e-06 -4.3436079e-06) to (7.0961772 7.0961772 7.0943974) with tilt (3.6257965e-13 2.1884746e-08 -1.6963732e-12) triclinic box = (-4.3426979e-06 -4.2811748e-06 -4.3446976e-06) to (7.0961772 7.0961772 7.0961772) with tilt (3.6257965e-13 2.1884746e-08 -1.6963732e-12) triclinic box = (-4.3426979e-06 -4.2811748e-06 -4.3446976e-06) to (7.0961772 7.0961772 7.0961772) with tilt (3.6267062e-13 2.1884746e-08 -1.6963732e-12) triclinic box = (-4.3426979e-06 -4.2811748e-06 -4.3446976e-06) to (7.0961772 7.0961772 7.0961772) with tilt (3.6267062e-13 2.1890236e-08 -1.6963732e-12) triclinic box = (-4.3426979e-06 -4.2811748e-06 -4.3446976e-06) to (7.0961772 7.0961772 7.0961772) with tilt (3.6267062e-13 2.1890236e-08 -1.6967988e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18092842 estimated absolute RMS force accuracy = 1.5661472e-05 estimated relative force accuracy = 1.0876291e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.070673858 -12.133787 447545.27 389113.3 448117.64 0.019339139 4940.5683 -0.021565202 -12.133787 447545.27 389113.3 448117.64 0.019339139 4940.5683 -0.021565202 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 1248.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3437871e-06 -4.2811748e-06 -4.3446976e-06) to (7.0979571 7.0961772 7.0961772) with tilt (3.6267062e-13 2.1890236e-08 -1.6967988e-12) triclinic box = (-4.3437871e-06 -4.2822486e-06 -4.3446976e-06) to (7.0979571 7.097957 7.0961772) with tilt (3.6267062e-13 2.1890236e-08 -1.6967988e-12) triclinic box = (-4.3437871e-06 -4.2822486e-06 -4.3457873e-06) to (7.0979571 7.097957 7.0979571) with tilt (3.6267062e-13 2.1890236e-08 -1.6967988e-12) triclinic box = (-4.3437871e-06 -4.2822486e-06 -4.3457873e-06) to (7.0979571 7.097957 7.0979571) with tilt (3.6276158e-13 2.1890236e-08 -1.6967988e-12) triclinic box = (-4.3437871e-06 -4.2822486e-06 -4.3457873e-06) to (7.0979571 7.097957 7.0979571) with tilt (3.6276158e-13 2.1895726e-08 -1.6967988e-12) triclinic box = (-4.3437871e-06 -4.2822486e-06 -4.3457873e-06) to (7.0979571 7.097957 7.0979571) with tilt (3.6276158e-13 2.1895726e-08 -1.6972244e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18092582 estimated absolute RMS force accuracy = 1.5660561e-05 estimated relative force accuracy = 1.0875658e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.065172031 -12.132726 446506.39 388138.9 447078.9 0.021360343 4991.2306 -0.029179034 -12.132726 446506.39 388138.9 447078.9 0.021360343 4991.2306 -0.029179034 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24940 ave 24940 max 24940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24940 Ave neighs/atom = 1247 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3448763e-06 -4.2822486e-06 -4.3457873e-06) to (7.0997369 7.097957 7.0979571) with tilt (3.6276158e-13 2.1895726e-08 -1.6972244e-12) triclinic box = (-4.3448763e-06 -4.2833224e-06 -4.3457873e-06) to (7.0997369 7.0997368 7.0979571) with tilt (3.6276158e-13 2.1895726e-08 -1.6972244e-12) triclinic box = (-4.3448763e-06 -4.2833224e-06 -4.346877e-06) to (7.0997369 7.0997368 7.0997369) with tilt (3.6276158e-13 2.1895726e-08 -1.6972244e-12) triclinic box = (-4.3448763e-06 -4.2833224e-06 -4.346877e-06) to (7.0997369 7.0997368 7.0997369) with tilt (3.6285254e-13 2.1895726e-08 -1.6972244e-12) triclinic box = (-4.3448763e-06 -4.2833224e-06 -4.346877e-06) to (7.0997369 7.0997368 7.0997369) with tilt (3.6285254e-13 2.1901217e-08 -1.6972244e-12) triclinic box = (-4.3448763e-06 -4.2833224e-06 -4.346877e-06) to (7.0997369 7.0997368 7.0997369) with tilt (3.6285254e-13 2.1901217e-08 -1.69765e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18092322 estimated absolute RMS force accuracy = 1.5659652e-05 estimated relative force accuracy = 1.0875026e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.059667604 -12.131659 445471.17 387166.86 446042.88 0.013359915 5041.1308 0.0022586251 -12.131659 445471.17 387166.86 446042.88 0.013359915 5041.1308 0.0022586251 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24900 ave 24900 max 24900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24900 Ave neighs/atom = 1245 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3459656e-06 -4.2833224e-06 -4.346877e-06) to (7.1015167 7.0997368 7.0997369) with tilt (3.6285254e-13 2.1901217e-08 -1.69765e-12) triclinic box = (-4.3459656e-06 -4.2843962e-06 -4.346877e-06) to (7.1015167 7.1015167 7.0997369) with tilt (3.6285254e-13 2.1901217e-08 -1.69765e-12) triclinic box = (-4.3459656e-06 -4.2843962e-06 -4.3479668e-06) to (7.1015167 7.1015167 7.1015167) with tilt (3.6285254e-13 2.1901217e-08 -1.69765e-12) triclinic box = (-4.3459656e-06 -4.2843962e-06 -4.3479668e-06) to (7.1015167 7.1015167 7.1015167) with tilt (3.6294351e-13 2.1901217e-08 -1.69765e-12) triclinic box = (-4.3459656e-06 -4.2843962e-06 -4.3479668e-06) to (7.1015167 7.1015167 7.1015167) with tilt (3.6294351e-13 2.1906707e-08 -1.69765e-12) triclinic box = (-4.3459656e-06 -4.2843962e-06 -4.3479668e-06) to (7.1015167 7.1015167 7.1015167) with tilt (3.6294351e-13 2.1906707e-08 -1.6980756e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18092062 estimated absolute RMS force accuracy = 1.5658742e-05 estimated relative force accuracy = 1.0874395e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.054181087 -12.130595 444437.91 386195.96 445007.7 0.0088380206 5090.8382 -0.010263398 -12.130595 444437.91 386195.96 445007.7 0.0088380206 5090.8382 -0.010263398 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 1243.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3470548e-06 -4.2843962e-06 -4.3479668e-06) to (7.1032966 7.1015167 7.1015167) with tilt (3.6294351e-13 2.1906707e-08 -1.6980756e-12) triclinic box = (-4.3470548e-06 -4.28547e-06 -4.3479668e-06) to (7.1032966 7.1032965 7.1015167) with tilt (3.6294351e-13 2.1906707e-08 -1.6980756e-12) triclinic box = (-4.3470548e-06 -4.28547e-06 -4.3490565e-06) to (7.1032966 7.1032965 7.1032966) with tilt (3.6294351e-13 2.1906707e-08 -1.6980756e-12) triclinic box = (-4.3470548e-06 -4.28547e-06 -4.3490565e-06) to (7.1032966 7.1032965 7.1032966) with tilt (3.6303447e-13 2.1906707e-08 -1.6980756e-12) triclinic box = (-4.3470548e-06 -4.28547e-06 -4.3490565e-06) to (7.1032966 7.1032965 7.1032966) with tilt (3.6303447e-13 2.1912198e-08 -1.6980756e-12) triclinic box = (-4.3470548e-06 -4.28547e-06 -4.3490565e-06) to (7.1032966 7.1032965 7.1032966) with tilt (3.6303447e-13 2.1912198e-08 -1.6985011e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18091803 estimated absolute RMS force accuracy = 1.5657834e-05 estimated relative force accuracy = 1.0873764e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.048716876 -12.129521 443407.39 385228.03 443975.56 0.016083553 5140.5334 -0.0062030874 -12.129521 443407.39 385228.03 443975.56 0.016083553 5140.5334 -0.0062030874 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 1242.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.348144e-06 -4.28547e-06 -4.3490565e-06) to (7.1050764 7.1032965 7.1032966) with tilt (3.6303447e-13 2.1912198e-08 -1.6985011e-12) triclinic box = (-4.348144e-06 -4.2865438e-06 -4.3490565e-06) to (7.1050764 7.1050763 7.1032966) with tilt (3.6303447e-13 2.1912198e-08 -1.6985011e-12) triclinic box = (-4.348144e-06 -4.2865438e-06 -4.3501462e-06) to (7.1050764 7.1050763 7.1050764) with tilt (3.6303447e-13 2.1912198e-08 -1.6985011e-12) triclinic box = (-4.348144e-06 -4.2865438e-06 -4.3501462e-06) to (7.1050764 7.1050763 7.1050764) with tilt (3.6312543e-13 2.1912198e-08 -1.6985011e-12) triclinic box = (-4.348144e-06 -4.2865438e-06 -4.3501462e-06) to (7.1050764 7.1050763 7.1050764) with tilt (3.6312543e-13 2.1917688e-08 -1.6985011e-12) triclinic box = (-4.348144e-06 -4.2865438e-06 -4.3501462e-06) to (7.1050764 7.1050763 7.1050764) with tilt (3.6312543e-13 2.1917688e-08 -1.6989267e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18091543 estimated absolute RMS force accuracy = 1.5656927e-05 estimated relative force accuracy = 1.0873134e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.043254265 -12.128447 442378.79 384262.19 442945.43 0.01417761 5190.4022 0.00068828012 -12.128447 442378.79 384262.19 442945.43 0.01417761 5190.4022 0.00068828012 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24832 ave 24832 max 24832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24832 Ave neighs/atom = 1241.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3492332e-06 -4.2865438e-06 -4.3501462e-06) to (7.1068562 7.1050763 7.1050764) with tilt (3.6312543e-13 2.1917688e-08 -1.6989267e-12) triclinic box = (-4.3492332e-06 -4.2876175e-06 -4.3501462e-06) to (7.1068562 7.1068561 7.1050764) with tilt (3.6312543e-13 2.1917688e-08 -1.6989267e-12) triclinic box = (-4.3492332e-06 -4.2876175e-06 -4.3512359e-06) to (7.1068562 7.1068561 7.1068562) with tilt (3.6312543e-13 2.1917688e-08 -1.6989267e-12) triclinic box = (-4.3492332e-06 -4.2876175e-06 -4.3512359e-06) to (7.1068562 7.1068561 7.1068562) with tilt (3.632164e-13 2.1917688e-08 -1.6989267e-12) triclinic box = (-4.3492332e-06 -4.2876175e-06 -4.3512359e-06) to (7.1068562 7.1068561 7.1068562) with tilt (3.632164e-13 2.1923178e-08 -1.6989267e-12) triclinic box = (-4.3492332e-06 -4.2876175e-06 -4.3512359e-06) to (7.1068562 7.1068561 7.1068562) with tilt (3.632164e-13 2.1923178e-08 -1.6993523e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18091283 estimated absolute RMS force accuracy = 1.565602e-05 estimated relative force accuracy = 1.0872504e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.037810146 -12.127385 441351.82 383298.13 441917.09 0.0071333293 5239.7088 -0.016173315 -12.127385 441351.82 383298.13 441917.09 0.0071333293 5239.7088 -0.016173315 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24784 ave 24784 max 24784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24784 Ave neighs/atom = 1239.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3503224e-06 -4.2876175e-06 -4.3512359e-06) to (7.108636 7.1068561 7.1068562) with tilt (3.632164e-13 2.1923178e-08 -1.6993523e-12) triclinic box = (-4.3503224e-06 -4.2886913e-06 -4.3512359e-06) to (7.108636 7.108636 7.1068562) with tilt (3.632164e-13 2.1923178e-08 -1.6993523e-12) triclinic box = (-4.3503224e-06 -4.2886913e-06 -4.3523256e-06) to (7.108636 7.108636 7.108636) with tilt (3.632164e-13 2.1923178e-08 -1.6993523e-12) triclinic box = (-4.3503224e-06 -4.2886913e-06 -4.3523256e-06) to (7.108636 7.108636 7.108636) with tilt (3.6330736e-13 2.1923178e-08 -1.6993523e-12) triclinic box = (-4.3503224e-06 -4.2886913e-06 -4.3523256e-06) to (7.108636 7.108636 7.108636) with tilt (3.6330736e-13 2.1928669e-08 -1.6993523e-12) triclinic box = (-4.3503224e-06 -4.2886913e-06 -4.3523256e-06) to (7.108636 7.108636 7.108636) with tilt (3.6330736e-13 2.1928669e-08 -1.6997779e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18091024 estimated absolute RMS force accuracy = 1.5655115e-05 estimated relative force accuracy = 1.0871876e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.032390422 -12.126294 440328.85 382338.36 440892.41 0.026198072 5288.6708 -0.0040354933 -12.126294 440328.85 382338.36 440892.41 0.026198072 5288.6708 -0.0040354933 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24744 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 1237.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3514116e-06 -4.2886913e-06 -4.3523256e-06) to (7.1104159 7.108636 7.108636) with tilt (3.6330736e-13 2.1928669e-08 -1.6997779e-12) triclinic box = (-4.3514116e-06 -4.2897651e-06 -4.3523256e-06) to (7.1104159 7.1104158 7.108636) with tilt (3.6330736e-13 2.1928669e-08 -1.6997779e-12) triclinic box = (-4.3514116e-06 -4.2897651e-06 -4.3534153e-06) to (7.1104159 7.1104158 7.1104159) with tilt (3.6330736e-13 2.1928669e-08 -1.6997779e-12) triclinic box = (-4.3514116e-06 -4.2897651e-06 -4.3534153e-06) to (7.1104159 7.1104158 7.1104159) with tilt (3.6339832e-13 2.1928669e-08 -1.6997779e-12) triclinic box = (-4.3514116e-06 -4.2897651e-06 -4.3534153e-06) to (7.1104159 7.1104158 7.1104159) with tilt (3.6339832e-13 2.1934159e-08 -1.6997779e-12) triclinic box = (-4.3514116e-06 -4.2897651e-06 -4.3534153e-06) to (7.1104159 7.1104158 7.1104159) with tilt (3.6339832e-13 2.1934159e-08 -1.7002035e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18090764 estimated absolute RMS force accuracy = 1.565421e-05 estimated relative force accuracy = 1.0871247e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.026975809 -12.125222 439306.96 381378.67 439868.53 0.0096441275 5337.9992 -0.0013128116 -12.125222 439306.96 381378.67 439868.53 0.0096441275 5337.9992 -0.0013128116 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24744 ave 24744 max 24744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24744 Ave neighs/atom = 1237.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3525008e-06 -4.2897651e-06 -4.3534153e-06) to (7.1121957 7.1104158 7.1104159) with tilt (3.6339832e-13 2.1934159e-08 -1.7002035e-12) triclinic box = (-4.3525008e-06 -4.2908389e-06 -4.3534153e-06) to (7.1121957 7.1121956 7.1104159) with tilt (3.6339832e-13 2.1934159e-08 -1.7002035e-12) triclinic box = (-4.3525008e-06 -4.2908389e-06 -4.3545051e-06) to (7.1121957 7.1121956 7.1121957) with tilt (3.6339832e-13 2.1934159e-08 -1.7002035e-12) triclinic box = (-4.3525008e-06 -4.2908389e-06 -4.3545051e-06) to (7.1121957 7.1121956 7.1121957) with tilt (3.6348929e-13 2.1934159e-08 -1.7002035e-12) triclinic box = (-4.3525008e-06 -4.2908389e-06 -4.3545051e-06) to (7.1121957 7.1121956 7.1121957) with tilt (3.6348929e-13 2.193965e-08 -1.7002035e-12) triclinic box = (-4.3525008e-06 -4.2908389e-06 -4.3545051e-06) to (7.1121957 7.1121956 7.1121957) with tilt (3.6348929e-13 2.193965e-08 -1.7006291e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18090505 estimated absolute RMS force accuracy = 1.5653306e-05 estimated relative force accuracy = 1.0870619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.021573715 -12.124143 438286.78 380421.96 438847.73 0.0048616247 5386.8175 -0.017160616 -12.124143 438286.78 380421.96 438847.73 0.0048616247 5386.8175 -0.017160616 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24740 ave 24740 max 24740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24740 Ave neighs/atom = 1237 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3535901e-06 -4.2908389e-06 -4.3545051e-06) to (7.1139755 7.1121956 7.1121957) with tilt (3.6348929e-13 2.193965e-08 -1.7006291e-12) triclinic box = (-4.3535901e-06 -4.2919127e-06 -4.3545051e-06) to (7.1139755 7.1139755 7.1121957) with tilt (3.6348929e-13 2.193965e-08 -1.7006291e-12) triclinic box = (-4.3535901e-06 -4.2919127e-06 -4.3555948e-06) to (7.1139755 7.1139755 7.1139755) with tilt (3.6348929e-13 2.193965e-08 -1.7006291e-12) triclinic box = (-4.3535901e-06 -4.2919127e-06 -4.3555948e-06) to (7.1139755 7.1139755 7.1139755) with tilt (3.6358025e-13 2.193965e-08 -1.7006291e-12) triclinic box = (-4.3535901e-06 -4.2919127e-06 -4.3555948e-06) to (7.1139755 7.1139755 7.1139755) with tilt (3.6358025e-13 2.194514e-08 -1.7006291e-12) triclinic box = (-4.3535901e-06 -4.2919127e-06 -4.3555948e-06) to (7.1139755 7.1139755 7.1139755) with tilt (3.6358025e-13 2.194514e-08 -1.7010546e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18090246 estimated absolute RMS force accuracy = 1.5652403e-05 estimated relative force accuracy = 1.0869992e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.016199854 -12.123057 437269.58 379467.95 437829.09 -0.0060750105 5435.6442 -0.0031646112 -12.123057 437269.58 379467.95 437829.09 -0.0060750105 5435.6442 -0.0031646112 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24732 ave 24732 max 24732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24732 Ave neighs/atom = 1236.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3546793e-06 -4.2919127e-06 -4.3555948e-06) to (7.1157554 7.1139755 7.1139755) with tilt (3.6358025e-13 2.194514e-08 -1.7010546e-12) triclinic box = (-4.3546793e-06 -4.2929865e-06 -4.3555948e-06) to (7.1157554 7.1157553 7.1139755) with tilt (3.6358025e-13 2.194514e-08 -1.7010546e-12) triclinic box = (-4.3546793e-06 -4.2929865e-06 -4.3566845e-06) to (7.1157554 7.1157553 7.1157554) with tilt (3.6358025e-13 2.194514e-08 -1.7010546e-12) triclinic box = (-4.3546793e-06 -4.2929865e-06 -4.3566845e-06) to (7.1157554 7.1157553 7.1157554) with tilt (3.6367121e-13 2.194514e-08 -1.7010546e-12) triclinic box = (-4.3546793e-06 -4.2929865e-06 -4.3566845e-06) to (7.1157554 7.1157553 7.1157554) with tilt (3.6367121e-13 2.195063e-08 -1.7010546e-12) triclinic box = (-4.3546793e-06 -4.2929865e-06 -4.3566845e-06) to (7.1157554 7.1157553 7.1157554) with tilt (3.6367121e-13 2.195063e-08 -1.7014802e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089986 estimated absolute RMS force accuracy = 1.5651501e-05 estimated relative force accuracy = 1.0869366e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.010826523 -12.121967 436255.55 378515.79 436812.34 0.035224904 5483.9954 0.011618089 -12.121967 436255.55 378515.79 436812.34 0.035224904 5483.9954 0.011618089 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24728 ave 24728 max 24728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24728 Ave neighs/atom = 1236.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3557685e-06 -4.2929865e-06 -4.3566845e-06) to (7.1175352 7.1157553 7.1157554) with tilt (3.6367121e-13 2.195063e-08 -1.7014802e-12) triclinic box = (-4.3557685e-06 -4.2940602e-06 -4.3566845e-06) to (7.1175352 7.1175351 7.1157554) with tilt (3.6367121e-13 2.195063e-08 -1.7014802e-12) triclinic box = (-4.3557685e-06 -4.2940602e-06 -4.3577742e-06) to (7.1175352 7.1175351 7.1175352) with tilt (3.6367121e-13 2.195063e-08 -1.7014802e-12) triclinic box = (-4.3557685e-06 -4.2940602e-06 -4.3577742e-06) to (7.1175352 7.1175351 7.1175352) with tilt (3.6376218e-13 2.195063e-08 -1.7014802e-12) triclinic box = (-4.3557685e-06 -4.2940602e-06 -4.3577742e-06) to (7.1175352 7.1175351 7.1175352) with tilt (3.6376218e-13 2.1956121e-08 -1.7014802e-12) triclinic box = (-4.3557685e-06 -4.2940602e-06 -4.3577742e-06) to (7.1175352 7.1175351 7.1175352) with tilt (3.6376218e-13 2.1956121e-08 -1.7019058e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089727 estimated absolute RMS force accuracy = 1.5650599e-05 estimated relative force accuracy = 1.086874e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.0054693817 -12.120887 435241.94 377565.35 435798.07 0.002446591 5532.7648 -0.0042222131 -12.120887 435241.94 377565.35 435798.07 0.002446591 5532.7648 -0.0042222131 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24724 ave 24724 max 24724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24724 Ave neighs/atom = 1236.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3568577e-06 -4.2940602e-06 -4.3577742e-06) to (7.119315 7.1175351 7.1175352) with tilt (3.6376218e-13 2.1956121e-08 -1.7019058e-12) triclinic box = (-4.3568577e-06 -4.295134e-06 -4.3577742e-06) to (7.119315 7.1193149 7.1175352) with tilt (3.6376218e-13 2.1956121e-08 -1.7019058e-12) triclinic box = (-4.3568577e-06 -4.295134e-06 -4.3588639e-06) to (7.119315 7.1193149 7.119315) with tilt (3.6376218e-13 2.1956121e-08 -1.7019058e-12) triclinic box = (-4.3568577e-06 -4.295134e-06 -4.3588639e-06) to (7.119315 7.1193149 7.119315) with tilt (3.6385314e-13 2.1956121e-08 -1.7019058e-12) triclinic box = (-4.3568577e-06 -4.295134e-06 -4.3588639e-06) to (7.119315 7.1193149 7.119315) with tilt (3.6385314e-13 2.1961611e-08 -1.7019058e-12) triclinic box = (-4.3568577e-06 -4.295134e-06 -4.3588639e-06) to (7.119315 7.1193149 7.119315) with tilt (3.6385314e-13 2.1961611e-08 -1.7023314e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089468 estimated absolute RMS force accuracy = 1.5649699e-05 estimated relative force accuracy = 1.0868114e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.0028663789 -12.119798 434230.53 376617.08 434785.39 -0.0061586034 5580.8701 -0.0074778886 -12.119798 434230.53 376617.08 434785.39 -0.0061586034 5580.8701 -0.0074778886 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24712 ave 24712 max 24712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24712 Ave neighs/atom = 1235.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3579469e-06 -4.295134e-06 -4.3588639e-06) to (7.1210948 7.1193149 7.119315) with tilt (3.6385314e-13 2.1961611e-08 -1.7023314e-12) triclinic box = (-4.3579469e-06 -4.2962078e-06 -4.3588639e-06) to (7.1210948 7.1210948 7.119315) with tilt (3.6385314e-13 2.1961611e-08 -1.7023314e-12) triclinic box = (-4.3579469e-06 -4.2962078e-06 -4.3599536e-06) to (7.1210948 7.1210948 7.1210948) with tilt (3.6385314e-13 2.1961611e-08 -1.7023314e-12) triclinic box = (-4.3579469e-06 -4.2962078e-06 -4.3599536e-06) to (7.1210948 7.1210948 7.1210948) with tilt (3.639441e-13 2.1961611e-08 -1.7023314e-12) triclinic box = (-4.3579469e-06 -4.2962078e-06 -4.3599536e-06) to (7.1210948 7.1210948 7.1210948) with tilt (3.639441e-13 2.1967102e-08 -1.7023314e-12) triclinic box = (-4.3579469e-06 -4.2962078e-06 -4.3599536e-06) to (7.1210948 7.1210948 7.1210948) with tilt (3.639441e-13 2.1967102e-08 -1.702757e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089209 estimated absolute RMS force accuracy = 1.5648799e-05 estimated relative force accuracy = 1.086749e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.0064591186 -12.118699 433223.17 375671.64 433776.34 0.0071343271 5628.8884 -0.014382402 -12.118699 433223.17 375671.64 433776.34 0.0071343271 5628.8884 -0.014382402 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24704 ave 24704 max 24704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24704 Ave neighs/atom = 1235.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3590361e-06 -4.2962078e-06 -4.3599536e-06) to (7.1228747 7.1210948 7.1210948) with tilt (3.639441e-13 2.1967102e-08 -1.702757e-12) triclinic box = (-4.3590361e-06 -4.2972816e-06 -4.3599536e-06) to (7.1228747 7.1228746 7.1210948) with tilt (3.639441e-13 2.1967102e-08 -1.702757e-12) triclinic box = (-4.3590361e-06 -4.2972816e-06 -4.3610434e-06) to (7.1228747 7.1228746 7.1228747) with tilt (3.639441e-13 2.1967102e-08 -1.702757e-12) triclinic box = (-4.3590361e-06 -4.2972816e-06 -4.3610434e-06) to (7.1228747 7.1228746 7.1228747) with tilt (3.6403507e-13 2.1967102e-08 -1.702757e-12) triclinic box = (-4.3590361e-06 -4.2972816e-06 -4.3610434e-06) to (7.1228747 7.1228746 7.1228747) with tilt (3.6403507e-13 2.1972592e-08 -1.702757e-12) triclinic box = (-4.3590361e-06 -4.2972816e-06 -4.3610434e-06) to (7.1228747 7.1228746 7.1228747) with tilt (3.6403507e-13 2.1972592e-08 -1.7031826e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1808895 estimated absolute RMS force accuracy = 1.56479e-05 estimated relative force accuracy = 1.0866865e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.011821774 -12.117605 432216.93 374728.32 432768.8 -0.0014005397 5676.8323 -0.0096075138 -12.117605 432216.93 374728.32 432768.8 -0.0014005397 5676.8323 -0.0096075138 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24704 ave 24704 max 24704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24704 Ave neighs/atom = 1235.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3601253e-06 -4.2972816e-06 -4.3610434e-06) to (7.1246545 7.1228746 7.1228747) with tilt (3.6403507e-13 2.1972592e-08 -1.7031826e-12) triclinic box = (-4.3601253e-06 -4.2983554e-06 -4.3610434e-06) to (7.1246545 7.1246544 7.1228747) with tilt (3.6403507e-13 2.1972592e-08 -1.7031826e-12) triclinic box = (-4.3601253e-06 -4.2983554e-06 -4.3621331e-06) to (7.1246545 7.1246544 7.1246545) with tilt (3.6403507e-13 2.1972592e-08 -1.7031826e-12) triclinic box = (-4.3601253e-06 -4.2983554e-06 -4.3621331e-06) to (7.1246545 7.1246544 7.1246545) with tilt (3.6412603e-13 2.1972592e-08 -1.7031826e-12) triclinic box = (-4.3601253e-06 -4.2983554e-06 -4.3621331e-06) to (7.1246545 7.1246544 7.1246545) with tilt (3.6412603e-13 2.1978082e-08 -1.7031826e-12) triclinic box = (-4.3601253e-06 -4.2983554e-06 -4.3621331e-06) to (7.1246545 7.1246544 7.1246545) with tilt (3.6412603e-13 2.1978082e-08 -1.7036081e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18088691 estimated absolute RMS force accuracy = 1.5647002e-05 estimated relative force accuracy = 1.0866242e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.01716572 -12.116518 431212.6 373785.59 431761.89 0.0062259127 5724.2218 -0.029092129 -12.116518 431212.6 373785.59 431761.89 0.0062259127 5724.2218 -0.029092129 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24696 ave 24696 max 24696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24696 Ave neighs/atom = 1234.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3612146e-06 -4.2983554e-06 -4.3621331e-06) to (7.1264343 7.1246544 7.1246545) with tilt (3.6412603e-13 2.1978082e-08 -1.7036081e-12) triclinic box = (-4.3612146e-06 -4.2994292e-06 -4.3621331e-06) to (7.1264343 7.1264343 7.1246545) with tilt (3.6412603e-13 2.1978082e-08 -1.7036081e-12) triclinic box = (-4.3612146e-06 -4.2994292e-06 -4.3632228e-06) to (7.1264343 7.1264343 7.1264343) with tilt (3.6412603e-13 2.1978082e-08 -1.7036081e-12) triclinic box = (-4.3612146e-06 -4.2994292e-06 -4.3632228e-06) to (7.1264343 7.1264343 7.1264343) with tilt (3.6421699e-13 2.1978082e-08 -1.7036081e-12) triclinic box = (-4.3612146e-06 -4.2994292e-06 -4.3632228e-06) to (7.1264343 7.1264343 7.1264343) with tilt (3.6421699e-13 2.1983573e-08 -1.7036081e-12) triclinic box = (-4.3612146e-06 -4.2994292e-06 -4.3632228e-06) to (7.1264343 7.1264343 7.1264343) with tilt (3.6421699e-13 2.1983573e-08 -1.7040337e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18088432 estimated absolute RMS force accuracy = 1.5646105e-05 estimated relative force accuracy = 1.0865619e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.02248775 -12.11541 430211.12 372847.4 430759.64 -0.013647152 5772.2548 -0.011251692 -12.11541 430211.12 372847.4 430759.64 -0.013647152 5772.2548 -0.011251692 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24664 ave 24664 max 24664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24664 Ave neighs/atom = 1233.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3623038e-06 -4.2994292e-06 -4.3632228e-06) to (7.1282142 7.1264343 7.1264343) with tilt (3.6421699e-13 2.1983573e-08 -1.7040337e-12) triclinic box = (-4.3623038e-06 -4.3005029e-06 -4.3632228e-06) to (7.1282142 7.1282141 7.1264343) with tilt (3.6421699e-13 2.1983573e-08 -1.7040337e-12) triclinic box = (-4.3623038e-06 -4.3005029e-06 -4.3643125e-06) to (7.1282142 7.1282141 7.1282142) with tilt (3.6421699e-13 2.1983573e-08 -1.7040337e-12) triclinic box = (-4.3623038e-06 -4.3005029e-06 -4.3643125e-06) to (7.1282142 7.1282141 7.1282142) with tilt (3.6430796e-13 2.1983573e-08 -1.7040337e-12) triclinic box = (-4.3623038e-06 -4.3005029e-06 -4.3643125e-06) to (7.1282142 7.1282141 7.1282142) with tilt (3.6430796e-13 2.1989063e-08 -1.7040337e-12) triclinic box = (-4.3623038e-06 -4.3005029e-06 -4.3643125e-06) to (7.1282142 7.1282141 7.1282142) with tilt (3.6430796e-13 2.1989063e-08 -1.7044593e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18088173 estimated absolute RMS force accuracy = 1.5645209e-05 estimated relative force accuracy = 1.0864996e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.02780862 -12.114312 429212.01 371909.58 429758.62 0.016101011 5819.266 -0.029220297 -12.114312 429212.01 371909.58 429758.62 0.016101011 5819.266 -0.029220297 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24636 ave 24636 max 24636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24636 Ave neighs/atom = 1231.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.363393e-06 -4.3005029e-06 -4.3643125e-06) to (7.129994 7.1282141 7.1282142) with tilt (3.6430796e-13 2.1989063e-08 -1.7044593e-12) triclinic box = (-4.363393e-06 -4.3015767e-06 -4.3643125e-06) to (7.129994 7.1299939 7.1282142) with tilt (3.6430796e-13 2.1989063e-08 -1.7044593e-12) triclinic box = (-4.363393e-06 -4.3015767e-06 -4.3654022e-06) to (7.129994 7.1299939 7.129994) with tilt (3.6430796e-13 2.1989063e-08 -1.7044593e-12) triclinic box = (-4.363393e-06 -4.3015767e-06 -4.3654022e-06) to (7.129994 7.1299939 7.129994) with tilt (3.6439892e-13 2.1989063e-08 -1.7044593e-12) triclinic box = (-4.363393e-06 -4.3015767e-06 -4.3654022e-06) to (7.129994 7.1299939 7.129994) with tilt (3.6439892e-13 2.1994554e-08 -1.7044593e-12) triclinic box = (-4.363393e-06 -4.3015767e-06 -4.3654022e-06) to (7.129994 7.1299939 7.129994) with tilt (3.6439892e-13 2.1994554e-08 -1.7048849e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18087914 estimated absolute RMS force accuracy = 1.5644314e-05 estimated relative force accuracy = 1.0864374e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.033111106 -12.113212 428213.56 370973.63 428759.36 0.0042192299 5866.1254 0.0018346393 -12.113212 428213.56 370973.63 428759.36 0.0042192299 5866.1254 0.0018346393 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24628 ave 24628 max 24628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24628 Ave neighs/atom = 1231.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3644822e-06 -4.3015767e-06 -4.3654022e-06) to (7.1317738 7.1299939 7.129994) with tilt (3.6439892e-13 2.1994554e-08 -1.7048849e-12) triclinic box = (-4.3644822e-06 -4.3026505e-06 -4.3654022e-06) to (7.1317738 7.1317738 7.129994) with tilt (3.6439892e-13 2.1994554e-08 -1.7048849e-12) triclinic box = (-4.3644822e-06 -4.3026505e-06 -4.3664919e-06) to (7.1317738 7.1317738 7.1317738) with tilt (3.6439892e-13 2.1994554e-08 -1.7048849e-12) triclinic box = (-4.3644822e-06 -4.3026505e-06 -4.3664919e-06) to (7.1317738 7.1317738 7.1317738) with tilt (3.6448988e-13 2.1994554e-08 -1.7048849e-12) triclinic box = (-4.3644822e-06 -4.3026505e-06 -4.3664919e-06) to (7.1317738 7.1317738 7.1317738) with tilt (3.6448988e-13 2.2000044e-08 -1.7048849e-12) triclinic box = (-4.3644822e-06 -4.3026505e-06 -4.3664919e-06) to (7.1317738 7.1317738 7.1317738) with tilt (3.6448988e-13 2.2000044e-08 -1.7053105e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18087656 estimated absolute RMS force accuracy = 1.5643419e-05 estimated relative force accuracy = 1.0863753e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.038386206 -12.112104 427218.79 370040.27 427761.67 0.00023837539 5913.6839 -0.02300598 -12.112104 427218.79 370040.27 427761.67 0.00023837539 5913.6839 -0.02300598 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24616 ave 24616 max 24616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24616 Ave neighs/atom = 1230.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3655714e-06 -4.3026505e-06 -4.3664919e-06) to (7.1335536 7.1317738 7.1317738) with tilt (3.6448988e-13 2.2000044e-08 -1.7053105e-12) triclinic box = (-4.3655714e-06 -4.3037243e-06 -4.3664919e-06) to (7.1335536 7.1335536 7.1317738) with tilt (3.6448988e-13 2.2000044e-08 -1.7053105e-12) triclinic box = (-4.3655714e-06 -4.3037243e-06 -4.3675816e-06) to (7.1335536 7.1335536 7.1335536) with tilt (3.6448988e-13 2.2000044e-08 -1.7053105e-12) triclinic box = (-4.3655714e-06 -4.3037243e-06 -4.3675816e-06) to (7.1335536 7.1335536 7.1335536) with tilt (3.6458085e-13 2.2000044e-08 -1.7053105e-12) triclinic box = (-4.3655714e-06 -4.3037243e-06 -4.3675816e-06) to (7.1335536 7.1335536 7.1335536) with tilt (3.6458085e-13 2.2005534e-08 -1.7053105e-12) triclinic box = (-4.3655714e-06 -4.3037243e-06 -4.3675816e-06) to (7.1335536 7.1335536 7.1335536) with tilt (3.6458085e-13 2.2005534e-08 -1.7057361e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18087397 estimated absolute RMS force accuracy = 1.5642525e-05 estimated relative force accuracy = 1.0863133e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.043664652 -12.110998 426227.11 369112.08 426767.43 0.013827299 5960.7556 -0.016707861 -12.110998 426227.11 369112.08 426767.43 0.013827299 5960.7556 -0.016707861 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24600 ave 24600 max 24600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24600 Ave neighs/atom = 1230 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3666606e-06 -4.3037243e-06 -4.3675816e-06) to (7.1353335 7.1335536 7.1335536) with tilt (3.6458085e-13 2.2005534e-08 -1.7057361e-12) triclinic box = (-4.3666606e-06 -4.3047981e-06 -4.3675816e-06) to (7.1353335 7.1353334 7.1335536) with tilt (3.6458085e-13 2.2005534e-08 -1.7057361e-12) triclinic box = (-4.3666606e-06 -4.3047981e-06 -4.3686714e-06) to (7.1353335 7.1353334 7.1353335) with tilt (3.6458085e-13 2.2005534e-08 -1.7057361e-12) triclinic box = (-4.3666606e-06 -4.3047981e-06 -4.3686714e-06) to (7.1353335 7.1353334 7.1353335) with tilt (3.6467181e-13 2.2005534e-08 -1.7057361e-12) triclinic box = (-4.3666606e-06 -4.3047981e-06 -4.3686714e-06) to (7.1353335 7.1353334 7.1353335) with tilt (3.6467181e-13 2.2011025e-08 -1.7057361e-12) triclinic box = (-4.3666606e-06 -4.3047981e-06 -4.3686714e-06) to (7.1353335 7.1353334 7.1353335) with tilt (3.6467181e-13 2.2011025e-08 -1.7061616e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18087138 estimated absolute RMS force accuracy = 1.5641632e-05 estimated relative force accuracy = 1.0862512e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.048927688 -12.109886 425236.62 368184.56 425775.98 -0.0083544354 6007.4897 -0.015894288 -12.109886 425236.62 368184.56 425775.98 -0.0083544354 6007.4897 -0.015894288 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24600 ave 24600 max 24600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24600 Ave neighs/atom = 1230 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3677498e-06 -4.3047981e-06 -4.3686714e-06) to (7.1371133 7.1353334 7.1353335) with tilt (3.6467181e-13 2.2011025e-08 -1.7061616e-12) triclinic box = (-4.3677498e-06 -4.3058719e-06 -4.3686714e-06) to (7.1371133 7.1371132 7.1353335) with tilt (3.6467181e-13 2.2011025e-08 -1.7061616e-12) triclinic box = (-4.3677498e-06 -4.3058719e-06 -4.3697611e-06) to (7.1371133 7.1371132 7.1371133) with tilt (3.6467181e-13 2.2011025e-08 -1.7061616e-12) triclinic box = (-4.3677498e-06 -4.3058719e-06 -4.3697611e-06) to (7.1371133 7.1371132 7.1371133) with tilt (3.6476277e-13 2.2011025e-08 -1.7061616e-12) triclinic box = (-4.3677498e-06 -4.3058719e-06 -4.3697611e-06) to (7.1371133 7.1371132 7.1371133) with tilt (3.6476277e-13 2.2016515e-08 -1.7061616e-12) triclinic box = (-4.3677498e-06 -4.3058719e-06 -4.3697611e-06) to (7.1371133 7.1371132 7.1371133) with tilt (3.6476277e-13 2.2016515e-08 -1.7065872e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1808688 estimated absolute RMS force accuracy = 1.564074e-05 estimated relative force accuracy = 1.0861893e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.054157814 -12.108784 424245.92 367257.06 424786.59 -0.0074418487 6055.1741 0.020953664 -12.108784 424245.92 367257.06 424786.59 -0.0074418487 6055.1741 0.020953664 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24584 ave 24584 max 24584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24584 Ave neighs/atom = 1229.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3688391e-06 -4.3058719e-06 -4.3697611e-06) to (7.1388931 7.1371132 7.1371133) with tilt (3.6476277e-13 2.2016515e-08 -1.7065872e-12) triclinic box = (-4.3688391e-06 -4.3069456e-06 -4.3697611e-06) to (7.1388931 7.1388931 7.1371133) with tilt (3.6476277e-13 2.2016515e-08 -1.7065872e-12) triclinic box = (-4.3688391e-06 -4.3069456e-06 -4.3708508e-06) to (7.1388931 7.1388931 7.1388931) with tilt (3.6476277e-13 2.2016515e-08 -1.7065872e-12) triclinic box = (-4.3688391e-06 -4.3069456e-06 -4.3708508e-06) to (7.1388931 7.1388931 7.1388931) with tilt (3.6485374e-13 2.2016515e-08 -1.7065872e-12) triclinic box = (-4.3688391e-06 -4.3069456e-06 -4.3708508e-06) to (7.1388931 7.1388931 7.1388931) with tilt (3.6485374e-13 2.2022006e-08 -1.7065872e-12) triclinic box = (-4.3688391e-06 -4.3069456e-06 -4.3708508e-06) to (7.1388931 7.1388931 7.1388931) with tilt (3.6485374e-13 2.2022006e-08 -1.7070128e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18086621 estimated absolute RMS force accuracy = 1.5639849e-05 estimated relative force accuracy = 1.0861274e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.059392377 -12.107661 423259.87 366333.14 423798.72 -0.0016689749 6101.6807 -0.0050525498 -12.107661 423259.87 366333.14 423798.72 -0.0016689749 6101.6807 -0.0050525498 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24560 ave 24560 max 24560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24560 Ave neighs/atom = 1228 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3699283e-06 -4.3069456e-06 -4.3708508e-06) to (7.140673 7.1388931 7.1388931) with tilt (3.6485374e-13 2.2022006e-08 -1.7070128e-12) triclinic box = (-4.3699283e-06 -4.3080194e-06 -4.3708508e-06) to (7.140673 7.1406729 7.1388931) with tilt (3.6485374e-13 2.2022006e-08 -1.7070128e-12) triclinic box = (-4.3699283e-06 -4.3080194e-06 -4.3719405e-06) to (7.140673 7.1406729 7.140673) with tilt (3.6485374e-13 2.2022006e-08 -1.7070128e-12) triclinic box = (-4.3699283e-06 -4.3080194e-06 -4.3719405e-06) to (7.140673 7.1406729 7.140673) with tilt (3.649447e-13 2.2022006e-08 -1.7070128e-12) triclinic box = (-4.3699283e-06 -4.3080194e-06 -4.3719405e-06) to (7.140673 7.1406729 7.140673) with tilt (3.649447e-13 2.2027496e-08 -1.7070128e-12) triclinic box = (-4.3699283e-06 -4.3080194e-06 -4.3719405e-06) to (7.140673 7.1406729 7.140673) with tilt (3.649447e-13 2.2027496e-08 -1.7074384e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18086363 estimated absolute RMS force accuracy = 1.5638959e-05 estimated relative force accuracy = 1.0860656e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.064612658 -12.106554 422275.16 365410.46 422812.71 0.016613807 6147.7039 -0.01788063 -12.106554 422275.16 365410.46 422812.71 0.016613807 6147.7039 -0.01788063 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24524 ave 24524 max 24524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24524 Ave neighs/atom = 1226.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3710175e-06 -4.3080194e-06 -4.3719405e-06) to (7.1424528 7.1406729 7.140673) with tilt (3.649447e-13 2.2027496e-08 -1.7074384e-12) triclinic box = (-4.3710175e-06 -4.3090932e-06 -4.3719405e-06) to (7.1424528 7.1424527 7.140673) with tilt (3.649447e-13 2.2027496e-08 -1.7074384e-12) triclinic box = (-4.3710175e-06 -4.3090932e-06 -4.3730302e-06) to (7.1424528 7.1424527 7.1424528) with tilt (3.649447e-13 2.2027496e-08 -1.7074384e-12) triclinic box = (-4.3710175e-06 -4.3090932e-06 -4.3730302e-06) to (7.1424528 7.1424527 7.1424528) with tilt (3.6503566e-13 2.2027496e-08 -1.7074384e-12) triclinic box = (-4.3710175e-06 -4.3090932e-06 -4.3730302e-06) to (7.1424528 7.1424527 7.1424528) with tilt (3.6503566e-13 2.2032986e-08 -1.7074384e-12) triclinic box = (-4.3710175e-06 -4.3090932e-06 -4.3730302e-06) to (7.1424528 7.1424527 7.1424528) with tilt (3.6503566e-13 2.2032986e-08 -1.707864e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18086105 estimated absolute RMS force accuracy = 1.5638069e-05 estimated relative force accuracy = 1.0860038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.069808363 -12.105433 421293.26 364490.45 421829.11 0.0081011039 6194.078 0.0051637503 -12.105433 421293.26 364490.45 421829.11 0.0081011039 6194.078 0.0051637503 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24516 ave 24516 max 24516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24516 Ave neighs/atom = 1225.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3721067e-06 -4.3090932e-06 -4.3730302e-06) to (7.1442326 7.1424527 7.1424528) with tilt (3.6503566e-13 2.2032986e-08 -1.707864e-12) triclinic box = (-4.3721067e-06 -4.310167e-06 -4.3730302e-06) to (7.1442326 7.1442326 7.1424528) with tilt (3.6503566e-13 2.2032986e-08 -1.707864e-12) triclinic box = (-4.3721067e-06 -4.310167e-06 -4.3741199e-06) to (7.1442326 7.1442326 7.1442326) with tilt (3.6503566e-13 2.2032986e-08 -1.707864e-12) triclinic box = (-4.3721067e-06 -4.310167e-06 -4.3741199e-06) to (7.1442326 7.1442326 7.1442326) with tilt (3.6512663e-13 2.2032986e-08 -1.707864e-12) triclinic box = (-4.3721067e-06 -4.310167e-06 -4.3741199e-06) to (7.1442326 7.1442326 7.1442326) with tilt (3.6512663e-13 2.2038477e-08 -1.707864e-12) triclinic box = (-4.3721067e-06 -4.310167e-06 -4.3741199e-06) to (7.1442326 7.1442326 7.1442326) with tilt (3.6512663e-13 2.2038477e-08 -1.7082896e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18085846 estimated absolute RMS force accuracy = 1.563718e-05 estimated relative force accuracy = 1.0859421e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.074998961 -12.104314 420312.92 363573.3 420846.99 0.014535153 6240.4021 -0.01418369 -12.104314 420312.92 363573.3 420846.99 0.014535153 6240.4021 -0.01418369 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24488 ave 24488 max 24488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24488 Ave neighs/atom = 1224.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3731959e-06 -4.310167e-06 -4.3741199e-06) to (7.1460124 7.1442326 7.1442326) with tilt (3.6512663e-13 2.2038477e-08 -1.7082896e-12) triclinic box = (-4.3731959e-06 -4.3112408e-06 -4.3741199e-06) to (7.1460124 7.1460124 7.1442326) with tilt (3.6512663e-13 2.2038477e-08 -1.7082896e-12) triclinic box = (-4.3731959e-06 -4.3112408e-06 -4.3752097e-06) to (7.1460124 7.1460124 7.1460124) with tilt (3.6512663e-13 2.2038477e-08 -1.7082896e-12) triclinic box = (-4.3731959e-06 -4.3112408e-06 -4.3752097e-06) to (7.1460124 7.1460124 7.1460124) with tilt (3.6521759e-13 2.2038477e-08 -1.7082896e-12) triclinic box = (-4.3731959e-06 -4.3112408e-06 -4.3752097e-06) to (7.1460124 7.1460124 7.1460124) with tilt (3.6521759e-13 2.2043967e-08 -1.7082896e-12) triclinic box = (-4.3731959e-06 -4.3112408e-06 -4.3752097e-06) to (7.1460124 7.1460124 7.1460124) with tilt (3.6521759e-13 2.2043967e-08 -1.7087151e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18085588 estimated absolute RMS force accuracy = 1.5636292e-05 estimated relative force accuracy = 1.0858804e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.080171667 -12.103193 419334.68 362656.75 419867.15 -0.014228818 6285.7968 -0.0055344953 -12.103193 419334.68 362656.75 419867.15 -0.014228818 6285.7968 -0.0055344953 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24472 ave 24472 max 24472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24472 Ave neighs/atom = 1223.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3742851e-06 -4.3112408e-06 -4.3752097e-06) to (7.1477923 7.1460124 7.1460124) with tilt (3.6521759e-13 2.2043967e-08 -1.7087151e-12) triclinic box = (-4.3742851e-06 -4.3123146e-06 -4.3752097e-06) to (7.1477923 7.1477922 7.1460124) with tilt (3.6521759e-13 2.2043967e-08 -1.7087151e-12) triclinic box = (-4.3742851e-06 -4.3123146e-06 -4.3762994e-06) to (7.1477923 7.1477922 7.1477923) with tilt (3.6521759e-13 2.2043967e-08 -1.7087151e-12) triclinic box = (-4.3742851e-06 -4.3123146e-06 -4.3762994e-06) to (7.1477923 7.1477922 7.1477923) with tilt (3.6530855e-13 2.2043967e-08 -1.7087151e-12) triclinic box = (-4.3742851e-06 -4.3123146e-06 -4.3762994e-06) to (7.1477923 7.1477922 7.1477923) with tilt (3.6530855e-13 2.2049458e-08 -1.7087151e-12) triclinic box = (-4.3742851e-06 -4.3123146e-06 -4.3762994e-06) to (7.1477923 7.1477922 7.1477923) with tilt (3.6530855e-13 2.2049458e-08 -1.7091407e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1808533 estimated absolute RMS force accuracy = 1.5635405e-05 estimated relative force accuracy = 1.0858188e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.085331958 -12.10207 418358.51 361742.71 418889.83 0.0082841526 6331.5494 0.0055594992 -12.10207 418358.51 361742.71 418889.83 0.0082841526 6331.5494 0.0055594992 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24472 ave 24472 max 24472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24472 Ave neighs/atom = 1223.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3753743e-06 -4.3123146e-06 -4.3762994e-06) to (7.1495721 7.1477922 7.1477923) with tilt (3.6530855e-13 2.2049458e-08 -1.7091407e-12) triclinic box = (-4.3753743e-06 -4.3133883e-06 -4.3762994e-06) to (7.1495721 7.149572 7.1477923) with tilt (3.6530855e-13 2.2049458e-08 -1.7091407e-12) triclinic box = (-4.3753743e-06 -4.3133883e-06 -4.3773891e-06) to (7.1495721 7.149572 7.1495721) with tilt (3.6530855e-13 2.2049458e-08 -1.7091407e-12) triclinic box = (-4.3753743e-06 -4.3133883e-06 -4.3773891e-06) to (7.1495721 7.149572 7.1495721) with tilt (3.6539952e-13 2.2049458e-08 -1.7091407e-12) triclinic box = (-4.3753743e-06 -4.3133883e-06 -4.3773891e-06) to (7.1495721 7.149572 7.1495721) with tilt (3.6539952e-13 2.2054948e-08 -1.7091407e-12) triclinic box = (-4.3753743e-06 -4.3133883e-06 -4.3773891e-06) to (7.1495721 7.149572 7.1495721) with tilt (3.6539952e-13 2.2054948e-08 -1.7095663e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18085072 estimated absolute RMS force accuracy = 1.5634519e-05 estimated relative force accuracy = 1.0857573e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.090477574 -12.100946 417384.67 360830.58 417914.57 0.0053149455 6377.3005 -0.013017733 -12.100946 417384.67 360830.58 417914.57 0.0053149455 6377.3005 -0.013017733 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24448 ave 24448 max 24448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24448 Ave neighs/atom = 1222.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3764636e-06 -4.3133883e-06 -4.3773891e-06) to (7.1513519 7.149572 7.1495721) with tilt (3.6539952e-13 2.2054948e-08 -1.7095663e-12) triclinic box = (-4.3764636e-06 -4.3144621e-06 -4.3773891e-06) to (7.1513519 7.1513519 7.1495721) with tilt (3.6539952e-13 2.2054948e-08 -1.7095663e-12) triclinic box = (-4.3764636e-06 -4.3144621e-06 -4.3784788e-06) to (7.1513519 7.1513519 7.1513519) with tilt (3.6539952e-13 2.2054948e-08 -1.7095663e-12) triclinic box = (-4.3764636e-06 -4.3144621e-06 -4.3784788e-06) to (7.1513519 7.1513519 7.1513519) with tilt (3.6549048e-13 2.2054948e-08 -1.7095663e-12) triclinic box = (-4.3764636e-06 -4.3144621e-06 -4.3784788e-06) to (7.1513519 7.1513519 7.1513519) with tilt (3.6549048e-13 2.2060438e-08 -1.7095663e-12) triclinic box = (-4.3764636e-06 -4.3144621e-06 -4.3784788e-06) to (7.1513519 7.1513519 7.1513519) with tilt (3.6549048e-13 2.2060438e-08 -1.7099919e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084814 estimated absolute RMS force accuracy = 1.5633634e-05 estimated relative force accuracy = 1.0856958e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.095616606 -12.099816 416412.46 359920.25 416940.84 0.00015403741 6422.9992 -0.018712596 -12.099816 416412.46 359920.25 416940.84 0.00015403741 6422.9992 -0.018712596 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24416 ave 24416 max 24416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24416 Ave neighs/atom = 1220.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3775528e-06 -4.3144621e-06 -4.3784788e-06) to (7.1531318 7.1513519 7.1513519) with tilt (3.6549048e-13 2.2060438e-08 -1.7099919e-12) triclinic box = (-4.3775528e-06 -4.3155359e-06 -4.3784788e-06) to (7.1531318 7.1531317 7.1513519) with tilt (3.6549048e-13 2.2060438e-08 -1.7099919e-12) triclinic box = (-4.3775528e-06 -4.3155359e-06 -4.3795685e-06) to (7.1531318 7.1531317 7.1531318) with tilt (3.6549048e-13 2.2060438e-08 -1.7099919e-12) triclinic box = (-4.3775528e-06 -4.3155359e-06 -4.3795685e-06) to (7.1531318 7.1531317 7.1531318) with tilt (3.6558144e-13 2.2060438e-08 -1.7099919e-12) triclinic box = (-4.3775528e-06 -4.3155359e-06 -4.3795685e-06) to (7.1531318 7.1531317 7.1531318) with tilt (3.6558144e-13 2.2065929e-08 -1.7099919e-12) triclinic box = (-4.3775528e-06 -4.3155359e-06 -4.3795685e-06) to (7.1531318 7.1531317 7.1531318) with tilt (3.6558144e-13 2.2065929e-08 -1.7104175e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084556 estimated absolute RMS force accuracy = 1.5632749e-05 estimated relative force accuracy = 1.0856343e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.10072971 -12.098686 415442.82 359012.68 415969.77 -0.0077488658 6468.0581 0.001652553 -12.098686 415442.82 359012.68 415969.77 -0.0077488658 6468.0581 0.001652553 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24396 ave 24396 max 24396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24396 Ave neighs/atom = 1219.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.378642e-06 -4.3155359e-06 -4.3795685e-06) to (7.1549116 7.1531317 7.1531318) with tilt (3.6558144e-13 2.2065929e-08 -1.7104175e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3795685e-06) to (7.1549116 7.1549115 7.1531318) with tilt (3.6558144e-13 2.2065929e-08 -1.7104175e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6558144e-13 2.2065929e-08 -1.7104175e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2065929e-08 -1.7104175e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2071419e-08 -1.7104175e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2071419e-08 -1.7108431e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084298 estimated absolute RMS force accuracy = 1.5631865e-05 estimated relative force accuracy = 1.085573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3081 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0.1058372 -12.097562 414474 358105.65 415000.06 0.019689029 6513.9248 -0.00015843259 -12.097562 414474 358105.65 415000.06 0.019689029 6513.9248 -0.00015843259 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24376 ave 24376 max 24376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24376 Ave neighs/atom = 1218.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 395859.90529333404265 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2071419e-08 -1.7108431e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2071419e-08 -1.7108431e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2071419e-08 -1.7108431e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2071419e-08 -1.7108431e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2071419e-08 -1.7108431e-12) triclinic box = (-4.378642e-06 -4.3166097e-06 -4.3806582e-06) to (7.1549116 7.1549115 7.1549116) with tilt (3.6567241e-13 2.2071419e-08 -1.7108431e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084298 estimated absolute RMS force accuracy = 1.5631865e-05 estimated relative force accuracy = 1.085573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3081 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3081 0 -12.097562 414474 358105.65 415000.06 0.019689029 6513.9248 -0.00015843284 -12.097562 414474 358105.65 415000.06 0.019689029 6513.9248 -0.00015843284 3084 0 -12.097562 414473.84 358105.56 414999.93 0.0016376927 6513.9443 -0.007752004 -12.097562 414473.84 358105.56 414999.93 0.0016376927 6513.9443 -0.007752004 Loop time of 0.0406821 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.0975619080205 -12.0975621713378 -12.0975621713378 Force two-norm initial, final = 157.11233 157.11229 Force max component initial, final = 94.874908 94.874881 Final line search alpha, max atom move = 8.0415326e-12 7.6293945e-10 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035007 | 0.035007 | 0.035007 | 0.0 | 86.05 Bond | 1.3161e-05 | 1.3161e-05 | 1.3161e-05 | 0.0 | 0.03 Kspace | 0.00022788 | 0.00022788 | 0.00022788 | 0.0 | 0.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022747 | 0.0022747 | 0.0022747 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.311e-06 | 8.311e-06 | 8.311e-06 | 0.0 | 0.02 Other | | 0.003151 | | | 7.75 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24376 ave 24376 max 24376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24376 Ave neighs/atom = 1218.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084298 estimated absolute RMS force accuracy = 1.5631865e-05 estimated relative force accuracy = 1.085573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3084 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3084 0.10583672 -12.097562 414473.8 358105.56 414999.89 0.0016325944 6513.9329 -0.0077413246 -12.097562 414473.8 358105.56 414999.89 0.0016325944 6513.9329 -0.0077413246 3137 0.0027690058 -12.097891 419400.31 359417.69 419890.38 0.01055739 5598.1873 -0.014638862 -12.097891 419400.31 359417.69 419890.38 0.01055739 5598.1873 -0.014638862 Loop time of 0.0429755 on 1 procs for 53 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.097562171338 -12.097891744345 -12.0978912354445 Force two-norm initial, final = 0.42969335 0.0090614317 Force max component initial, final = 0.10583672 0.0027690058 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 53 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039811 | 0.039811 | 0.039811 | 0.0 | 92.64 Bond | 1.2813e-05 | 1.2813e-05 | 1.2813e-05 | 0.0 | 0.03 Kspace | 0.00026124 | 0.00026124 | 0.00026124 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026604 | 0.0026604 | 0.0026604 | 0.0 | 6.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002305 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24376 ave 24376 max 24376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24376 Ave neighs/atom = 1218.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 77 =========================== Changing box ... triclinic box = (-4.4543914e-06 -4.4013969e-06 -4.4789161e-06) to (7.1191371 7.1549116 7.1549117) with tilt (3.7430749e-13 2.5155965e-08 -1.7113134e-12) triclinic box = (-4.4543914e-06 -4.3793899e-06 -4.4789161e-06) to (7.1191371 7.1191371 7.1549117) with tilt (3.7430749e-13 2.5155965e-08 -1.7113134e-12) triclinic box = (-4.4543914e-06 -4.3793899e-06 -4.4565215e-06) to (7.1191371 7.1191371 7.1191371) with tilt (3.7430749e-13 2.5155965e-08 -1.7113134e-12) triclinic box = (-4.4543914e-06 -4.3793899e-06 -4.4565215e-06) to (7.1191371 7.1191371 7.1191371) with tilt (3.7243596e-13 2.5155965e-08 -1.7113134e-12) triclinic box = (-4.4543914e-06 -4.3793899e-06 -4.4565215e-06) to (7.1191371 7.1191371 7.1191371) with tilt (3.7243596e-13 2.5030185e-08 -1.7113134e-12) triclinic box = (-4.4543914e-06 -4.3793899e-06 -4.4565215e-06) to (7.1191371 7.1191371 7.1191371) with tilt (3.7243596e-13 2.5030185e-08 -1.7027568e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089494 estimated absolute RMS force accuracy = 1.5649789e-05 estimated relative force accuracy = 1.0868177e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.10962267 -12.119585 439459.09 378079.78 439974.89 0.022254276 4648.5212 -0.019339702 -12.119585 439459.09 378079.78 439974.89 0.022254276 4648.5212 -0.019339702 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24708 ave 24708 max 24708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24708 Ave neighs/atom = 1235.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4555106e-06 -4.3793899e-06 -4.4565215e-06) to (7.1209259 7.1191371 7.1191371) with tilt (3.7243596e-13 2.5030185e-08 -1.7027568e-12) triclinic box = (-4.4555106e-06 -4.3804902e-06 -4.4565215e-06) to (7.1209259 7.1209258 7.1191371) with tilt (3.7243596e-13 2.5030185e-08 -1.7027568e-12) triclinic box = (-4.4555106e-06 -4.3804902e-06 -4.4576412e-06) to (7.1209259 7.1209258 7.1209259) with tilt (3.7243596e-13 2.5030185e-08 -1.7027568e-12) triclinic box = (-4.4555106e-06 -4.3804902e-06 -4.4576412e-06) to (7.1209259 7.1209258 7.1209259) with tilt (3.7252953e-13 2.5030185e-08 -1.7027568e-12) triclinic box = (-4.4555106e-06 -4.3804902e-06 -4.4576412e-06) to (7.1209259 7.1209258 7.1209259) with tilt (3.7252953e-13 2.5036474e-08 -1.7027568e-12) triclinic box = (-4.4555106e-06 -4.3804902e-06 -4.4576412e-06) to (7.1209259 7.1209258 7.1209259) with tilt (3.7252953e-13 2.5036474e-08 -1.7031847e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18089234 estimated absolute RMS force accuracy = 1.5648885e-05 estimated relative force accuracy = 1.0867549e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.10400831 -12.118518 438434.81 377126.53 438949.86 0.0016136419 4697.3452 -0.0099436038 -12.118518 438434.81 377126.53 438949.86 0.0016136419 4697.3452 -0.0099436038 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24700 ave 24700 max 24700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24700 Ave neighs/atom = 1235 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4566298e-06 -4.3804902e-06 -4.4576412e-06) to (7.1227146 7.1209258 7.1209259) with tilt (3.7252953e-13 2.5036474e-08 -1.7031847e-12) triclinic box = (-4.4566298e-06 -4.3815906e-06 -4.4576412e-06) to (7.1227146 7.1227145 7.1209259) with tilt (3.7252953e-13 2.5036474e-08 -1.7031847e-12) triclinic box = (-4.4566298e-06 -4.3815906e-06 -4.4587609e-06) to (7.1227146 7.1227145 7.1227146) with tilt (3.7252953e-13 2.5036474e-08 -1.7031847e-12) triclinic box = (-4.4566298e-06 -4.3815906e-06 -4.4587609e-06) to (7.1227146 7.1227145 7.1227146) with tilt (3.7262311e-13 2.5036474e-08 -1.7031847e-12) triclinic box = (-4.4566298e-06 -4.3815906e-06 -4.4587609e-06) to (7.1227146 7.1227145 7.1227146) with tilt (3.7262311e-13 2.5042763e-08 -1.7031847e-12) triclinic box = (-4.4566298e-06 -4.3815906e-06 -4.4587609e-06) to (7.1227146 7.1227145 7.1227146) with tilt (3.7262311e-13 2.5042763e-08 -1.7036125e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18088973 estimated absolute RMS force accuracy = 1.5647981e-05 estimated relative force accuracy = 1.0866922e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.098398516 -12.117456 437413.15 376174.76 437927.32 -0.0095188728 4745.9115 0.015529321 -12.117456 437413.15 376174.76 437927.32 -0.0095188728 4745.9115 0.015529321 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24692 ave 24692 max 24692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24692 Ave neighs/atom = 1234.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.457749e-06 -4.3815906e-06 -4.4587609e-06) to (7.1245033 7.1227145 7.1227146) with tilt (3.7262311e-13 2.5042763e-08 -1.7036125e-12) triclinic box = (-4.457749e-06 -4.3826909e-06 -4.4587609e-06) to (7.1245033 7.1245032 7.1227146) with tilt (3.7262311e-13 2.5042763e-08 -1.7036125e-12) triclinic box = (-4.457749e-06 -4.3826909e-06 -4.4598807e-06) to (7.1245033 7.1245032 7.1245033) with tilt (3.7262311e-13 2.5042763e-08 -1.7036125e-12) triclinic box = (-4.457749e-06 -4.3826909e-06 -4.4598807e-06) to (7.1245033 7.1245032 7.1245033) with tilt (3.7271669e-13 2.5042763e-08 -1.7036125e-12) triclinic box = (-4.457749e-06 -4.3826909e-06 -4.4598807e-06) to (7.1245033 7.1245032 7.1245033) with tilt (3.7271669e-13 2.5049052e-08 -1.7036125e-12) triclinic box = (-4.457749e-06 -4.3826909e-06 -4.4598807e-06) to (7.1245033 7.1245032 7.1245033) with tilt (3.7271669e-13 2.5049052e-08 -1.7040403e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18088713 estimated absolute RMS force accuracy = 1.5647079e-05 estimated relative force accuracy = 1.0866295e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.092824762 -12.116389 436394.04 375224.83 436905.65 0.013739418 4794.7465 -0.011306045 -12.116389 436394.04 375224.83 436905.65 0.013739418 4794.7465 -0.011306045 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24684 ave 24684 max 24684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24684 Ave neighs/atom = 1234.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4588682e-06 -4.3826909e-06 -4.4598807e-06) to (7.126292 7.1245032 7.1245033) with tilt (3.7271669e-13 2.5049052e-08 -1.7040403e-12) triclinic box = (-4.4588682e-06 -4.3837913e-06 -4.4598807e-06) to (7.126292 7.126292 7.1245033) with tilt (3.7271669e-13 2.5049052e-08 -1.7040403e-12) triclinic box = (-4.4588682e-06 -4.3837913e-06 -4.4610004e-06) to (7.126292 7.126292 7.126292) with tilt (3.7271669e-13 2.5049052e-08 -1.7040403e-12) triclinic box = (-4.4588682e-06 -4.3837913e-06 -4.4610004e-06) to (7.126292 7.126292 7.126292) with tilt (3.7281026e-13 2.5049052e-08 -1.7040403e-12) triclinic box = (-4.4588682e-06 -4.3837913e-06 -4.4610004e-06) to (7.126292 7.126292 7.126292) with tilt (3.7281026e-13 2.5055341e-08 -1.7040403e-12) triclinic box = (-4.4588682e-06 -4.3837913e-06 -4.4610004e-06) to (7.126292 7.126292 7.126292) with tilt (3.7281026e-13 2.5055341e-08 -1.7044682e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18088453 estimated absolute RMS force accuracy = 1.5646177e-05 estimated relative force accuracy = 1.0865669e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.087253779 -12.115309 435378.35 374279 435886.94 0.014580784 4842.9932 0.0036287145 -12.115309 435378.35 374279 435886.94 0.014580784 4842.9932 0.0036287145 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24660 ave 24660 max 24660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24660 Ave neighs/atom = 1233 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4599873e-06 -4.3837913e-06 -4.4610004e-06) to (7.1280808 7.126292 7.126292) with tilt (3.7281026e-13 2.5055341e-08 -1.7044682e-12) triclinic box = (-4.4599873e-06 -4.3848916e-06 -4.4610004e-06) to (7.1280808 7.1280807 7.126292) with tilt (3.7281026e-13 2.5055341e-08 -1.7044682e-12) triclinic box = (-4.4599873e-06 -4.3848916e-06 -4.4621201e-06) to (7.1280808 7.1280807 7.1280808) with tilt (3.7281026e-13 2.5055341e-08 -1.7044682e-12) triclinic box = (-4.4599873e-06 -4.3848916e-06 -4.4621201e-06) to (7.1280808 7.1280807 7.1280808) with tilt (3.7290384e-13 2.5055341e-08 -1.7044682e-12) triclinic box = (-4.4599873e-06 -4.3848916e-06 -4.4621201e-06) to (7.1280808 7.1280807 7.1280808) with tilt (3.7290384e-13 2.506163e-08 -1.7044682e-12) triclinic box = (-4.4599873e-06 -4.3848916e-06 -4.4621201e-06) to (7.1280808 7.1280807 7.1280808) with tilt (3.7290384e-13 2.506163e-08 -1.704896e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18088193 estimated absolute RMS force accuracy = 1.5645276e-05 estimated relative force accuracy = 1.0865043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.081691748 -12.114242 434363.4 373333.53 434870.69 0.016133579 4890.9663 -0.01765064 -12.114242 434363.4 373333.53 434870.69 0.016133579 4890.9663 -0.01765064 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24644 ave 24644 max 24644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24644 Ave neighs/atom = 1232.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4611065e-06 -4.3848916e-06 -4.4621201e-06) to (7.1298695 7.1280807 7.1280808) with tilt (3.7290384e-13 2.506163e-08 -1.704896e-12) triclinic box = (-4.4611065e-06 -4.385992e-06 -4.4621201e-06) to (7.1298695 7.1298694 7.1280808) with tilt (3.7290384e-13 2.506163e-08 -1.704896e-12) triclinic box = (-4.4611065e-06 -4.385992e-06 -4.4632398e-06) to (7.1298695 7.1298694 7.1298695) with tilt (3.7290384e-13 2.506163e-08 -1.704896e-12) triclinic box = (-4.4611065e-06 -4.385992e-06 -4.4632398e-06) to (7.1298695 7.1298694 7.1298695) with tilt (3.7299742e-13 2.506163e-08 -1.704896e-12) triclinic box = (-4.4611065e-06 -4.385992e-06 -4.4632398e-06) to (7.1298695 7.1298694 7.1298695) with tilt (3.7299742e-13 2.5067919e-08 -1.704896e-12) triclinic box = (-4.4611065e-06 -4.385992e-06 -4.4632398e-06) to (7.1298695 7.1298694 7.1298695) with tilt (3.7299742e-13 2.5067919e-08 -1.7053238e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18087932 estimated absolute RMS force accuracy = 1.5644376e-05 estimated relative force accuracy = 1.0864418e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.076148087 -12.113168 433349.74 372389.65 433857.98 0.0085416451 4938.4353 0.019205113 -12.113168 433349.74 372389.65 433857.98 0.0085416451 4938.4353 0.019205113 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24636 ave 24636 max 24636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24636 Ave neighs/atom = 1231.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4622257e-06 -4.385992e-06 -4.4632398e-06) to (7.1316582 7.1298694 7.1298695) with tilt (3.7299742e-13 2.5067919e-08 -1.7053238e-12) triclinic box = (-4.4622257e-06 -4.3870923e-06 -4.4632398e-06) to (7.1316582 7.1316581 7.1298695) with tilt (3.7299742e-13 2.5067919e-08 -1.7053238e-12) triclinic box = (-4.4622257e-06 -4.3870923e-06 -4.4643596e-06) to (7.1316582 7.1316581 7.1316582) with tilt (3.7299742e-13 2.5067919e-08 -1.7053238e-12) triclinic box = (-4.4622257e-06 -4.3870923e-06 -4.4643596e-06) to (7.1316582 7.1316581 7.1316582) with tilt (3.7309099e-13 2.5067919e-08 -1.7053238e-12) triclinic box = (-4.4622257e-06 -4.3870923e-06 -4.4643596e-06) to (7.1316582 7.1316581 7.1316582) with tilt (3.7309099e-13 2.5074208e-08 -1.7053238e-12) triclinic box = (-4.4622257e-06 -4.3870923e-06 -4.4643596e-06) to (7.1316582 7.1316581 7.1316582) with tilt (3.7309099e-13 2.5074208e-08 -1.7057516e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18087672 estimated absolute RMS force accuracy = 1.5643477e-05 estimated relative force accuracy = 1.0863794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.070626249 -12.112089 432339.09 371449.22 432846.64 0.0036213661 4986.4518 0.0046241375 -12.112089 432339.09 371449.22 432846.64 0.0036213661 4986.4518 0.0046241375 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24620 ave 24620 max 24620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24620 Ave neighs/atom = 1231 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4633449e-06 -4.3870923e-06 -4.4643596e-06) to (7.1334469 7.1316581 7.1316582) with tilt (3.7309099e-13 2.5074208e-08 -1.7057516e-12) triclinic box = (-4.4633449e-06 -4.3881927e-06 -4.4643596e-06) to (7.1334469 7.1334469 7.1316582) with tilt (3.7309099e-13 2.5074208e-08 -1.7057516e-12) triclinic box = (-4.4633449e-06 -4.3881927e-06 -4.4654793e-06) to (7.1334469 7.1334469 7.133447) with tilt (3.7309099e-13 2.5074208e-08 -1.7057516e-12) triclinic box = (-4.4633449e-06 -4.3881927e-06 -4.4654793e-06) to (7.1334469 7.1334469 7.133447) with tilt (3.7318457e-13 2.5074208e-08 -1.7057516e-12) triclinic box = (-4.4633449e-06 -4.3881927e-06 -4.4654793e-06) to (7.1334469 7.1334469 7.133447) with tilt (3.7318457e-13 2.5080497e-08 -1.7057516e-12) triclinic box = (-4.4633449e-06 -4.3881927e-06 -4.4654793e-06) to (7.1334469 7.1334469 7.133447) with tilt (3.7318457e-13 2.5080497e-08 -1.7061795e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18087412 estimated absolute RMS force accuracy = 1.5642579e-05 estimated relative force accuracy = 1.086317e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.065111367 -12.111007 431332.34 370513.01 431836.1 0.016185383 5033.6041 -0.025545936 -12.111007 431332.34 370513.01 431836.1 0.016185383 5033.6041 -0.025545936 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24612 ave 24612 max 24612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24612 Ave neighs/atom = 1230.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4644641e-06 -4.3881927e-06 -4.4654793e-06) to (7.1352357 7.1334469 7.133447) with tilt (3.7318457e-13 2.5080497e-08 -1.7061795e-12) triclinic box = (-4.4644641e-06 -4.389293e-06 -4.4654793e-06) to (7.1352357 7.1352356 7.133447) with tilt (3.7318457e-13 2.5080497e-08 -1.7061795e-12) triclinic box = (-4.4644641e-06 -4.389293e-06 -4.466599e-06) to (7.1352357 7.1352356 7.1352357) with tilt (3.7318457e-13 2.5080497e-08 -1.7061795e-12) triclinic box = (-4.4644641e-06 -4.389293e-06 -4.466599e-06) to (7.1352357 7.1352356 7.1352357) with tilt (3.7327815e-13 2.5080497e-08 -1.7061795e-12) triclinic box = (-4.4644641e-06 -4.389293e-06 -4.466599e-06) to (7.1352357 7.1352356 7.1352357) with tilt (3.7327815e-13 2.5086786e-08 -1.7061795e-12) triclinic box = (-4.4644641e-06 -4.389293e-06 -4.466599e-06) to (7.1352357 7.1352356 7.1352357) with tilt (3.7327815e-13 2.5086786e-08 -1.7066073e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18087153 estimated absolute RMS force accuracy = 1.5641681e-05 estimated relative force accuracy = 1.0862546e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.059624155 -12.109925 430325.92 369577.9 430829.48 0.013781544 5082.6834 0.01622015 -12.109925 430325.92 369577.9 430829.48 0.013781544 5082.6834 0.01622015 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24600 ave 24600 max 24600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24600 Ave neighs/atom = 1230 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4655833e-06 -4.389293e-06 -4.466599e-06) to (7.1370244 7.1352356 7.1352357) with tilt (3.7327815e-13 2.5086786e-08 -1.7066073e-12) triclinic box = (-4.4655833e-06 -4.3903934e-06 -4.466599e-06) to (7.1370244 7.1370243 7.1352357) with tilt (3.7327815e-13 2.5086786e-08 -1.7066073e-12) triclinic box = (-4.4655833e-06 -4.3903934e-06 -4.4677188e-06) to (7.1370244 7.1370243 7.1370244) with tilt (3.7327815e-13 2.5086786e-08 -1.7066073e-12) triclinic box = (-4.4655833e-06 -4.3903934e-06 -4.4677188e-06) to (7.1370244 7.1370243 7.1370244) with tilt (3.7337173e-13 2.5086786e-08 -1.7066073e-12) triclinic box = (-4.4655833e-06 -4.3903934e-06 -4.4677188e-06) to (7.1370244 7.1370243 7.1370244) with tilt (3.7337173e-13 2.5093075e-08 -1.7066073e-12) triclinic box = (-4.4655833e-06 -4.3903934e-06 -4.4677188e-06) to (7.1370244 7.1370243 7.1370244) with tilt (3.7337173e-13 2.5093075e-08 -1.7070351e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18086893 estimated absolute RMS force accuracy = 1.5640785e-05 estimated relative force accuracy = 1.0861924e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.054134754 -12.10885 429321.71 368642.72 429823.94 0.00015904905 5130.1069 -0.00056749274 -12.10885 429321.71 368642.72 429823.94 0.00015904905 5130.1069 -0.00056749274 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24580 ave 24580 max 24580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24580 Ave neighs/atom = 1229 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4667025e-06 -4.3903934e-06 -4.4677188e-06) to (7.1388131 7.1370243 7.1370244) with tilt (3.7337173e-13 2.5093075e-08 -1.7070351e-12) triclinic box = (-4.4667025e-06 -4.3914937e-06 -4.4677188e-06) to (7.1388131 7.1388131 7.1370244) with tilt (3.7337173e-13 2.5093075e-08 -1.7070351e-12) triclinic box = (-4.4667025e-06 -4.3914937e-06 -4.4688385e-06) to (7.1388131 7.1388131 7.1388131) with tilt (3.7337173e-13 2.5093075e-08 -1.7070351e-12) triclinic box = (-4.4667025e-06 -4.3914937e-06 -4.4688385e-06) to (7.1388131 7.1388131 7.1388131) with tilt (3.734653e-13 2.5093075e-08 -1.7070351e-12) triclinic box = (-4.4667025e-06 -4.3914937e-06 -4.4688385e-06) to (7.1388131 7.1388131 7.1388131) with tilt (3.734653e-13 2.5099364e-08 -1.7070351e-12) triclinic box = (-4.4667025e-06 -4.3914937e-06 -4.4688385e-06) to (7.1388131 7.1388131 7.1388131) with tilt (3.734653e-13 2.5099364e-08 -1.707463e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18086633 estimated absolute RMS force accuracy = 1.5639889e-05 estimated relative force accuracy = 1.0861302e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.048672537 -12.107752 428320.82 367711.75 428821.21 0.0023682704 5177.8683 -0.0050215205 -12.107752 428320.82 367711.75 428821.21 0.0023682704 5177.8683 -0.0050215205 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24564 ave 24564 max 24564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24564 Ave neighs/atom = 1228.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4678217e-06 -4.3914937e-06 -4.4688385e-06) to (7.1406019 7.1388131 7.1388131) with tilt (3.734653e-13 2.5099364e-08 -1.707463e-12) triclinic box = (-4.4678217e-06 -4.3925941e-06 -4.4688385e-06) to (7.1406019 7.1406018 7.1388131) with tilt (3.734653e-13 2.5099364e-08 -1.707463e-12) triclinic box = (-4.4678217e-06 -4.3925941e-06 -4.4699582e-06) to (7.1406019 7.1406018 7.1406019) with tilt (3.734653e-13 2.5099364e-08 -1.707463e-12) triclinic box = (-4.4678217e-06 -4.3925941e-06 -4.4699582e-06) to (7.1406019 7.1406018 7.1406019) with tilt (3.7355888e-13 2.5099364e-08 -1.707463e-12) triclinic box = (-4.4678217e-06 -4.3925941e-06 -4.4699582e-06) to (7.1406019 7.1406018 7.1406019) with tilt (3.7355888e-13 2.5105653e-08 -1.707463e-12) triclinic box = (-4.4678217e-06 -4.3925941e-06 -4.4699582e-06) to (7.1406019 7.1406018 7.1406019) with tilt (3.7355888e-13 2.5105653e-08 -1.7078908e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18086373 estimated absolute RMS force accuracy = 1.5638994e-05 estimated relative force accuracy = 1.086068e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.043213898 -12.106664 427319.89 366782.31 427820.38 -0.011248466 5226.1218 -0.017276104 -12.106664 427319.89 366782.31 427820.38 -0.011248466 5226.1218 -0.017276104 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24548 ave 24548 max 24548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24548 Ave neighs/atom = 1227.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4689409e-06 -4.3925941e-06 -4.4699582e-06) to (7.1423906 7.1406018 7.1406019) with tilt (3.7355888e-13 2.5105653e-08 -1.7078908e-12) triclinic box = (-4.4689409e-06 -4.3936944e-06 -4.4699582e-06) to (7.1423906 7.1423905 7.1406019) with tilt (3.7355888e-13 2.5105653e-08 -1.7078908e-12) triclinic box = (-4.4689409e-06 -4.3936944e-06 -4.471078e-06) to (7.1423906 7.1423905 7.1423906) with tilt (3.7355888e-13 2.5105653e-08 -1.7078908e-12) triclinic box = (-4.4689409e-06 -4.3936944e-06 -4.471078e-06) to (7.1423906 7.1423905 7.1423906) with tilt (3.7365246e-13 2.5105653e-08 -1.7078908e-12) triclinic box = (-4.4689409e-06 -4.3936944e-06 -4.471078e-06) to (7.1423906 7.1423905 7.1423906) with tilt (3.7365246e-13 2.5111942e-08 -1.7078908e-12) triclinic box = (-4.4689409e-06 -4.3936944e-06 -4.471078e-06) to (7.1423906 7.1423905 7.1423906) with tilt (3.7365246e-13 2.5111942e-08 -1.7083186e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18086114 estimated absolute RMS force accuracy = 1.56381e-05 estimated relative force accuracy = 1.0860059e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.037772072 -12.105578 426322.78 365854.16 426821.98 -0.0047893337 5272.6903 -0.00046604523 -12.105578 426322.78 365854.16 426821.98 -0.0047893337 5272.6903 -0.00046604523 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24532 ave 24532 max 24532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24532 Ave neighs/atom = 1226.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4700601e-06 -4.3936944e-06 -4.471078e-06) to (7.1441793 7.1423905 7.1423906) with tilt (3.7365246e-13 2.5111942e-08 -1.7083186e-12) triclinic box = (-4.4700601e-06 -4.3947948e-06 -4.471078e-06) to (7.1441793 7.1441792 7.1423906) with tilt (3.7365246e-13 2.5111942e-08 -1.7083186e-12) triclinic box = (-4.4700601e-06 -4.3947948e-06 -4.4721977e-06) to (7.1441793 7.1441792 7.1441793) with tilt (3.7365246e-13 2.5111942e-08 -1.7083186e-12) triclinic box = (-4.4700601e-06 -4.3947948e-06 -4.4721977e-06) to (7.1441793 7.1441792 7.1441793) with tilt (3.7374603e-13 2.5111942e-08 -1.7083186e-12) triclinic box = (-4.4700601e-06 -4.3947948e-06 -4.4721977e-06) to (7.1441793 7.1441792 7.1441793) with tilt (3.7374603e-13 2.5118231e-08 -1.7083186e-12) triclinic box = (-4.4700601e-06 -4.3947948e-06 -4.4721977e-06) to (7.1441793 7.1441792 7.1441793) with tilt (3.7374603e-13 2.5118231e-08 -1.7087464e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18085854 estimated absolute RMS force accuracy = 1.5637207e-05 estimated relative force accuracy = 1.0859439e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.032347143 -12.104486 425328.36 364928.94 425825.55 0.0036683153 5319.4801 0.0056706388 -12.104486 425328.36 364928.94 425825.55 0.0036683153 5319.4801 0.0056706388 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24508 ave 24508 max 24508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24508 Ave neighs/atom = 1225.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4711793e-06 -4.3947948e-06 -4.4721977e-06) to (7.145968 7.1441792 7.1441793) with tilt (3.7374603e-13 2.5118231e-08 -1.7087464e-12) triclinic box = (-4.4711793e-06 -4.3958951e-06 -4.4721977e-06) to (7.145968 7.145968 7.1441793) with tilt (3.7374603e-13 2.5118231e-08 -1.7087464e-12) triclinic box = (-4.4711793e-06 -4.3958951e-06 -4.4733174e-06) to (7.145968 7.145968 7.145968) with tilt (3.7374603e-13 2.5118231e-08 -1.7087464e-12) triclinic box = (-4.4711793e-06 -4.3958951e-06 -4.4733174e-06) to (7.145968 7.145968 7.145968) with tilt (3.7383961e-13 2.5118231e-08 -1.7087464e-12) triclinic box = (-4.4711793e-06 -4.3958951e-06 -4.4733174e-06) to (7.145968 7.145968 7.145968) with tilt (3.7383961e-13 2.512452e-08 -1.7087464e-12) triclinic box = (-4.4711793e-06 -4.3958951e-06 -4.4733174e-06) to (7.145968 7.145968 7.145968) with tilt (3.7383961e-13 2.512452e-08 -1.7091743e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18085594 estimated absolute RMS force accuracy = 1.5636314e-05 estimated relative force accuracy = 1.0858819e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.026937485 -12.10339 424334.92 364005.41 424830.57 0.0014379361 5366.0922 -0.0089235232 -12.10339 424334.92 364005.41 424830.57 0.0014379361 5366.0922 -0.0089235232 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24476 ave 24476 max 24476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24476 Ave neighs/atom = 1223.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4722985e-06 -4.3958951e-06 -4.4733174e-06) to (7.1477568 7.145968 7.145968) with tilt (3.7383961e-13 2.512452e-08 -1.7091743e-12) triclinic box = (-4.4722985e-06 -4.3969955e-06 -4.4733174e-06) to (7.1477568 7.1477567 7.145968) with tilt (3.7383961e-13 2.512452e-08 -1.7091743e-12) triclinic box = (-4.4722985e-06 -4.3969955e-06 -4.4744371e-06) to (7.1477568 7.1477567 7.1477568) with tilt (3.7383961e-13 2.512452e-08 -1.7091743e-12) triclinic box = (-4.4722985e-06 -4.3969955e-06 -4.4744371e-06) to (7.1477568 7.1477567 7.1477568) with tilt (3.7393319e-13 2.512452e-08 -1.7091743e-12) triclinic box = (-4.4722985e-06 -4.3969955e-06 -4.4744371e-06) to (7.1477568 7.1477567 7.1477568) with tilt (3.7393319e-13 2.5130809e-08 -1.7091743e-12) triclinic box = (-4.4722985e-06 -4.3969955e-06 -4.4744371e-06) to (7.1477568 7.1477567 7.1477568) with tilt (3.7393319e-13 2.5130809e-08 -1.7096021e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18085335 estimated absolute RMS force accuracy = 1.5635423e-05 estimated relative force accuracy = 1.08582e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.021539081 -12.102291 423343.19 363083.89 423837.97 -0.0048462114 5413.2591 -0.0033307648 -12.102291 423343.19 363083.89 423837.97 -0.0048462114 5413.2591 -0.0033307648 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24472 ave 24472 max 24472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24472 Ave neighs/atom = 1223.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4734177e-06 -4.3969955e-06 -4.4744371e-06) to (7.1495455 7.1477567 7.1477568) with tilt (3.7393319e-13 2.5130809e-08 -1.7096021e-12) triclinic box = (-4.4734177e-06 -4.3980958e-06 -4.4744371e-06) to (7.1495455 7.1495454 7.1477568) with tilt (3.7393319e-13 2.5130809e-08 -1.7096021e-12) triclinic box = (-4.4734177e-06 -4.3980958e-06 -4.4755569e-06) to (7.1495455 7.1495454 7.1495455) with tilt (3.7393319e-13 2.5130809e-08 -1.7096021e-12) triclinic box = (-4.4734177e-06 -4.3980958e-06 -4.4755569e-06) to (7.1495455 7.1495454 7.1495455) with tilt (3.7402676e-13 2.5130809e-08 -1.7096021e-12) triclinic box = (-4.4734177e-06 -4.3980958e-06 -4.4755569e-06) to (7.1495455 7.1495454 7.1495455) with tilt (3.7402676e-13 2.5137098e-08 -1.7096021e-12) triclinic box = (-4.4734177e-06 -4.3980958e-06 -4.4755569e-06) to (7.1495455 7.1495454 7.1495455) with tilt (3.7402676e-13 2.5137098e-08 -1.7100299e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18085075 estimated absolute RMS force accuracy = 1.5634532e-05 estimated relative force accuracy = 1.0857582e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.016154949 -12.101198 422354.51 362163.55 422848.18 -0.011300605 5459.6692 -0.007891102 -12.101198 422354.51 362163.55 422848.18 -0.011300605 5459.6692 -0.007891102 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24456 ave 24456 max 24456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24456 Ave neighs/atom = 1222.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4745369e-06 -4.3980958e-06 -4.4755569e-06) to (7.1513342 7.1495454 7.1495455) with tilt (3.7402676e-13 2.5137098e-08 -1.7100299e-12) triclinic box = (-4.4745369e-06 -4.3991962e-06 -4.4755569e-06) to (7.1513342 7.1513342 7.1495455) with tilt (3.7402676e-13 2.5137098e-08 -1.7100299e-12) triclinic box = (-4.4745369e-06 -4.3991962e-06 -4.4766766e-06) to (7.1513342 7.1513342 7.1513342) with tilt (3.7402676e-13 2.5137098e-08 -1.7100299e-12) triclinic box = (-4.4745369e-06 -4.3991962e-06 -4.4766766e-06) to (7.1513342 7.1513342 7.1513342) with tilt (3.7412034e-13 2.5137098e-08 -1.7100299e-12) triclinic box = (-4.4745369e-06 -4.3991962e-06 -4.4766766e-06) to (7.1513342 7.1513342 7.1513342) with tilt (3.7412034e-13 2.5143387e-08 -1.7100299e-12) triclinic box = (-4.4745369e-06 -4.3991962e-06 -4.4766766e-06) to (7.1513342 7.1513342 7.1513342) with tilt (3.7412034e-13 2.5143387e-08 -1.7104578e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084816 estimated absolute RMS force accuracy = 1.5633642e-05 estimated relative force accuracy = 1.0856964e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.010791284 -12.100097 421368.46 361246.74 421860.57 0.004000776 5505.5611 -0.0022150421 -12.100097 421368.46 361246.74 421860.57 0.004000776 5505.5611 -0.0022150421 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24432 ave 24432 max 24432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24432 Ave neighs/atom = 1221.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4756561e-06 -4.3991962e-06 -4.4766766e-06) to (7.153123 7.1513342 7.1513342) with tilt (3.7412034e-13 2.5143387e-08 -1.7104578e-12) triclinic box = (-4.4756561e-06 -4.4002965e-06 -4.4766766e-06) to (7.153123 7.1531229 7.1513342) with tilt (3.7412034e-13 2.5143387e-08 -1.7104578e-12) triclinic box = (-4.4756561e-06 -4.4002965e-06 -4.4777963e-06) to (7.153123 7.1531229 7.153123) with tilt (3.7412034e-13 2.5143387e-08 -1.7104578e-12) triclinic box = (-4.4756561e-06 -4.4002965e-06 -4.4777963e-06) to (7.153123 7.1531229 7.153123) with tilt (3.7421392e-13 2.5143387e-08 -1.7104578e-12) triclinic box = (-4.4756561e-06 -4.4002965e-06 -4.4777963e-06) to (7.153123 7.1531229 7.153123) with tilt (3.7421392e-13 2.5149676e-08 -1.7104578e-12) triclinic box = (-4.4756561e-06 -4.4002965e-06 -4.4777963e-06) to (7.153123 7.1531229 7.153123) with tilt (3.7421392e-13 2.5149676e-08 -1.7108856e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084557 estimated absolute RMS force accuracy = 1.5632753e-05 estimated relative force accuracy = 1.0856346e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.0054301264 -12.098981 420383.42 360331.95 420874.04 0.0053960559 5552.7326 -0.017954646 -12.098981 420383.42 360331.95 420874.04 0.0053960559 5552.7326 -0.017954646 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24408 ave 24408 max 24408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24408 Ave neighs/atom = 1220.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4767753e-06 -4.4002965e-06 -4.4777963e-06) to (7.1549117 7.1531229 7.153123) with tilt (3.7421392e-13 2.5149676e-08 -1.7108856e-12) triclinic box = (-4.4767753e-06 -4.4013969e-06 -4.4777963e-06) to (7.1549117 7.1549116 7.153123) with tilt (3.7421392e-13 2.5149676e-08 -1.7108856e-12) triclinic box = (-4.4767753e-06 -4.4013969e-06 -4.4789161e-06) to (7.1549117 7.1549116 7.1549117) with tilt (3.7421392e-13 2.5149676e-08 -1.7108856e-12) triclinic box = (-4.4767753e-06 -4.4013969e-06 -4.4789161e-06) to (7.1549117 7.1549116 7.1549117) with tilt (3.7430749e-13 2.5149676e-08 -1.7108856e-12) triclinic box = (-4.4767753e-06 -4.4013969e-06 -4.4789161e-06) to (7.1549117 7.1549116 7.1549117) with tilt (3.7430749e-13 2.5155965e-08 -1.7108856e-12) triclinic box = (-4.4767753e-06 -4.4013969e-06 -4.4789161e-06) to (7.1549117 7.1549116 7.1549117) with tilt (3.7430749e-13 2.5155965e-08 -1.7113134e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084298 estimated absolute RMS force accuracy = 1.5631865e-05 estimated relative force accuracy = 1.085573e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.0027690058 -12.097891 419400.31 359417.69 419890.38 0.01055739 5598.1873 -0.014638862 -12.097891 419400.31 359417.69 419890.38 0.01055739 5598.1873 -0.014638862 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24372 ave 24372 max 24372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24372 Ave neighs/atom = 1218.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4778944e-06 -4.4013969e-06 -4.4789161e-06) to (7.1567004 7.1549116 7.1549117) with tilt (3.7430749e-13 2.5155965e-08 -1.7113134e-12) triclinic box = (-4.4778944e-06 -4.4024972e-06 -4.4789161e-06) to (7.1567004 7.1567003 7.1549117) with tilt (3.7430749e-13 2.5155965e-08 -1.7113134e-12) triclinic box = (-4.4778944e-06 -4.4024972e-06 -4.4800358e-06) to (7.1567004 7.1567003 7.1567004) with tilt (3.7430749e-13 2.5155965e-08 -1.7113134e-12) triclinic box = (-4.4778944e-06 -4.4024972e-06 -4.4800358e-06) to (7.1567004 7.1567003 7.1567004) with tilt (3.7440107e-13 2.5155965e-08 -1.7113134e-12) triclinic box = (-4.4778944e-06 -4.4024972e-06 -4.4800358e-06) to (7.1567004 7.1567003 7.1567004) with tilt (3.7440107e-13 2.5162254e-08 -1.7113134e-12) triclinic box = (-4.4778944e-06 -4.4024972e-06 -4.4800358e-06) to (7.1567004 7.1567003 7.1567004) with tilt (3.7440107e-13 2.5162254e-08 -1.7117412e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084038 estimated absolute RMS force accuracy = 1.5630978e-05 estimated relative force accuracy = 1.0855113e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.0064240345 -12.096781 418421.04 358506.9 418909.79 -0.00165816 5643.7816 -0.015474208 -12.096781 418421.04 358506.9 418909.79 -0.00165816 5643.7816 -0.015474208 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24352 ave 24352 max 24352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24352 Ave neighs/atom = 1217.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4790136e-06 -4.4024972e-06 -4.4800358e-06) to (7.1584891 7.1567003 7.1567004) with tilt (3.7440107e-13 2.5162254e-08 -1.7117412e-12) triclinic box = (-4.4790136e-06 -4.4035976e-06 -4.4800358e-06) to (7.1584891 7.1584891 7.1567004) with tilt (3.7440107e-13 2.5162254e-08 -1.7117412e-12) triclinic box = (-4.4790136e-06 -4.4035976e-06 -4.4811555e-06) to (7.1584891 7.1584891 7.1584891) with tilt (3.7440107e-13 2.5162254e-08 -1.7117412e-12) triclinic box = (-4.4790136e-06 -4.4035976e-06 -4.4811555e-06) to (7.1584891 7.1584891 7.1584891) with tilt (3.7449465e-13 2.5162254e-08 -1.7117412e-12) triclinic box = (-4.4790136e-06 -4.4035976e-06 -4.4811555e-06) to (7.1584891 7.1584891 7.1584891) with tilt (3.7449465e-13 2.5168543e-08 -1.7117412e-12) triclinic box = (-4.4790136e-06 -4.4035976e-06 -4.4811555e-06) to (7.1584891 7.1584891 7.1584891) with tilt (3.7449465e-13 2.5168543e-08 -1.7121691e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18083779 estimated absolute RMS force accuracy = 1.5630091e-05 estimated relative force accuracy = 1.0854498e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.011774116 -12.095661 417444.2 357598.32 417930.81 -0.0020143656 5689.3492 -0.0034823916 -12.095661 417444.2 357598.32 417930.81 -0.0020143656 5689.3492 -0.0034823916 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24328 ave 24328 max 24328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24328 Ave neighs/atom = 1216.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4801328e-06 -4.4035976e-06 -4.4811555e-06) to (7.1602779 7.1584891 7.1584891) with tilt (3.7449465e-13 2.5168543e-08 -1.7121691e-12) triclinic box = (-4.4801328e-06 -4.4046979e-06 -4.4811555e-06) to (7.1602779 7.1602778 7.1584891) with tilt (3.7449465e-13 2.5168543e-08 -1.7121691e-12) triclinic box = (-4.4801328e-06 -4.4046979e-06 -4.4822752e-06) to (7.1602779 7.1602778 7.1602779) with tilt (3.7449465e-13 2.5168543e-08 -1.7121691e-12) triclinic box = (-4.4801328e-06 -4.4046979e-06 -4.4822752e-06) to (7.1602779 7.1602778 7.1602779) with tilt (3.7458822e-13 2.5168543e-08 -1.7121691e-12) triclinic box = (-4.4801328e-06 -4.4046979e-06 -4.4822752e-06) to (7.1602779 7.1602778 7.1602779) with tilt (3.7458822e-13 2.5174832e-08 -1.7121691e-12) triclinic box = (-4.4801328e-06 -4.4046979e-06 -4.4822752e-06) to (7.1602779 7.1602778 7.1602779) with tilt (3.7458822e-13 2.5174832e-08 -1.7125969e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1808352 estimated absolute RMS force accuracy = 1.5629206e-05 estimated relative force accuracy = 1.0853883e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.017112986 -12.09455 416467.4 356691.55 416953.3 0.0067311745 5734.7613 0.0040269983 -12.09455 416467.4 356691.55 416953.3 0.0067311745 5734.7613 0.0040269983 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24316 ave 24316 max 24316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24316 Ave neighs/atom = 1215.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.481252e-06 -4.4046979e-06 -4.4822752e-06) to (7.1620666 7.1602778 7.1602779) with tilt (3.7458822e-13 2.5174832e-08 -1.7125969e-12) triclinic box = (-4.481252e-06 -4.4057983e-06 -4.4822752e-06) to (7.1620666 7.1620665 7.1602779) with tilt (3.7458822e-13 2.5174832e-08 -1.7125969e-12) triclinic box = (-4.481252e-06 -4.4057983e-06 -4.483395e-06) to (7.1620666 7.1620665 7.1620666) with tilt (3.7458822e-13 2.5174832e-08 -1.7125969e-12) triclinic box = (-4.481252e-06 -4.4057983e-06 -4.483395e-06) to (7.1620666 7.1620665 7.1620666) with tilt (3.746818e-13 2.5174832e-08 -1.7125969e-12) triclinic box = (-4.481252e-06 -4.4057983e-06 -4.483395e-06) to (7.1620666 7.1620665 7.1620666) with tilt (3.746818e-13 2.5181121e-08 -1.7125969e-12) triclinic box = (-4.481252e-06 -4.4057983e-06 -4.483395e-06) to (7.1620666 7.1620665 7.1620666) with tilt (3.746818e-13 2.5181121e-08 -1.7130247e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18083261 estimated absolute RMS force accuracy = 1.5628321e-05 estimated relative force accuracy = 1.0853268e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.022445564 -12.093451 415493.12 355785.65 415977.97 -0.0051965882 5780.1512 -0.0099724942 -12.093451 415493.12 355785.65 415977.97 -0.0051965882 5780.1512 -0.0099724942 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24296 ave 24296 max 24296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24296 Ave neighs/atom = 1214.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4823712e-06 -4.4057983e-06 -4.483395e-06) to (7.1638553 7.1620665 7.1620666) with tilt (3.746818e-13 2.5181121e-08 -1.7130247e-12) triclinic box = (-4.4823712e-06 -4.4068986e-06 -4.483395e-06) to (7.1638553 7.1638552 7.1620666) with tilt (3.746818e-13 2.5181121e-08 -1.7130247e-12) triclinic box = (-4.4823712e-06 -4.4068986e-06 -4.4845147e-06) to (7.1638553 7.1638552 7.1638553) with tilt (3.746818e-13 2.5181121e-08 -1.7130247e-12) triclinic box = (-4.4823712e-06 -4.4068986e-06 -4.4845147e-06) to (7.1638553 7.1638552 7.1638553) with tilt (3.7477538e-13 2.5181121e-08 -1.7130247e-12) triclinic box = (-4.4823712e-06 -4.4068986e-06 -4.4845147e-06) to (7.1638553 7.1638552 7.1638553) with tilt (3.7477538e-13 2.518741e-08 -1.7130247e-12) triclinic box = (-4.4823712e-06 -4.4068986e-06 -4.4845147e-06) to (7.1638553 7.1638552 7.1638553) with tilt (3.7477538e-13 2.518741e-08 -1.7134525e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18083002 estimated absolute RMS force accuracy = 1.5627437e-05 estimated relative force accuracy = 1.0852654e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.027749477 -12.092329 414522.78 354883.12 415005.58 0.0091711886 5825.1751 -0.0087517329 -12.092329 414522.78 354883.12 415005.58 0.0091711886 5825.1751 -0.0087517329 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24288 ave 24288 max 24288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24288 Ave neighs/atom = 1214.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4834904e-06 -4.4068986e-06 -4.4845147e-06) to (7.1656441 7.1638552 7.1638553) with tilt (3.7477538e-13 2.518741e-08 -1.7134525e-12) triclinic box = (-4.4834904e-06 -4.407999e-06 -4.4845147e-06) to (7.1656441 7.165644 7.1638553) with tilt (3.7477538e-13 2.518741e-08 -1.7134525e-12) triclinic box = (-4.4834904e-06 -4.407999e-06 -4.4856344e-06) to (7.1656441 7.165644 7.1656441) with tilt (3.7477538e-13 2.518741e-08 -1.7134525e-12) triclinic box = (-4.4834904e-06 -4.407999e-06 -4.4856344e-06) to (7.1656441 7.165644 7.1656441) with tilt (3.7486896e-13 2.518741e-08 -1.7134525e-12) triclinic box = (-4.4834904e-06 -4.407999e-06 -4.4856344e-06) to (7.1656441 7.165644 7.1656441) with tilt (3.7486896e-13 2.5193699e-08 -1.7134525e-12) triclinic box = (-4.4834904e-06 -4.407999e-06 -4.4856344e-06) to (7.1656441 7.165644 7.1656441) with tilt (3.7486896e-13 2.5193699e-08 -1.7138804e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18082743 estimated absolute RMS force accuracy = 1.5626554e-05 estimated relative force accuracy = 1.0852041e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.033048403 -12.091203 413553.08 353982.76 414032.83 0.016761394 5870.7144 -0.0046616152 -12.091203 413553.08 353982.76 414032.83 0.016761394 5870.7144 -0.0046616152 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24268 ave 24268 max 24268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24268 Ave neighs/atom = 1213.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4846096e-06 -4.407999e-06 -4.4856344e-06) to (7.1674328 7.165644 7.1656441) with tilt (3.7486896e-13 2.5193699e-08 -1.7138804e-12) triclinic box = (-4.4846096e-06 -4.4090993e-06 -4.4856344e-06) to (7.1674328 7.1674327 7.1656441) with tilt (3.7486896e-13 2.5193699e-08 -1.7138804e-12) triclinic box = (-4.4846096e-06 -4.4090993e-06 -4.4867542e-06) to (7.1674328 7.1674327 7.1674328) with tilt (3.7486896e-13 2.5193699e-08 -1.7138804e-12) triclinic box = (-4.4846096e-06 -4.4090993e-06 -4.4867542e-06) to (7.1674328 7.1674327 7.1674328) with tilt (3.7496253e-13 2.5193699e-08 -1.7138804e-12) triclinic box = (-4.4846096e-06 -4.4090993e-06 -4.4867542e-06) to (7.1674328 7.1674327 7.1674328) with tilt (3.7496253e-13 2.5199988e-08 -1.7138804e-12) triclinic box = (-4.4846096e-06 -4.4090993e-06 -4.4867542e-06) to (7.1674328 7.1674327 7.1674328) with tilt (3.7496253e-13 2.5199988e-08 -1.7143082e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18082485 estimated absolute RMS force accuracy = 1.5625672e-05 estimated relative force accuracy = 1.0851428e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.038331057 -12.090094 412583.19 353084.1 413063.24 0.0058868909 5916.4673 -0.0060092436 -12.090094 412583.19 353084.1 413063.24 0.0058868909 5916.4673 -0.0060092436 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24260 ave 24260 max 24260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24260 Ave neighs/atom = 1213 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4857288e-06 -4.4090993e-06 -4.4867542e-06) to (7.1692215 7.1674327 7.1674328) with tilt (3.7496253e-13 2.5199988e-08 -1.7143082e-12) triclinic box = (-4.4857288e-06 -4.4101997e-06 -4.4867542e-06) to (7.1692215 7.1692214 7.1674328) with tilt (3.7496253e-13 2.5199988e-08 -1.7143082e-12) triclinic box = (-4.4857288e-06 -4.4101997e-06 -4.4878739e-06) to (7.1692215 7.1692214 7.1692215) with tilt (3.7496253e-13 2.5199988e-08 -1.7143082e-12) triclinic box = (-4.4857288e-06 -4.4101997e-06 -4.4878739e-06) to (7.1692215 7.1692214 7.1692215) with tilt (3.7505611e-13 2.5199988e-08 -1.7143082e-12) triclinic box = (-4.4857288e-06 -4.4101997e-06 -4.4878739e-06) to (7.1692215 7.1692214 7.1692215) with tilt (3.7505611e-13 2.5206277e-08 -1.7143082e-12) triclinic box = (-4.4857288e-06 -4.4101997e-06 -4.4878739e-06) to (7.1692215 7.1692214 7.1692215) with tilt (3.7505611e-13 2.5206277e-08 -1.714736e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18082226 estimated absolute RMS force accuracy = 1.562479e-05 estimated relative force accuracy = 1.0850816e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.043593138 -12.088971 411619.02 352189.55 412097.2 -0.0022431567 5961.3174 -0.012997264 -12.088971 411619.02 352189.55 412097.2 -0.0022431567 5961.3174 -0.012997264 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24260 ave 24260 max 24260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24260 Ave neighs/atom = 1213 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.486848e-06 -4.4101997e-06 -4.4878739e-06) to (7.1710102 7.1692214 7.1692215) with tilt (3.7505611e-13 2.5206277e-08 -1.714736e-12) triclinic box = (-4.486848e-06 -4.4113e-06 -4.4878739e-06) to (7.1710102 7.1710102 7.1692215) with tilt (3.7505611e-13 2.5206277e-08 -1.714736e-12) triclinic box = (-4.486848e-06 -4.4113e-06 -4.4889936e-06) to (7.1710102 7.1710102 7.1710102) with tilt (3.7505611e-13 2.5206277e-08 -1.714736e-12) triclinic box = (-4.486848e-06 -4.4113e-06 -4.4889936e-06) to (7.1710102 7.1710102 7.1710102) with tilt (3.7514969e-13 2.5206277e-08 -1.714736e-12) triclinic box = (-4.486848e-06 -4.4113e-06 -4.4889936e-06) to (7.1710102 7.1710102 7.1710102) with tilt (3.7514969e-13 2.5212566e-08 -1.714736e-12) triclinic box = (-4.486848e-06 -4.4113e-06 -4.4889936e-06) to (7.1710102 7.1710102 7.1710102) with tilt (3.7514969e-13 2.5212566e-08 -1.7151639e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18081967 estimated absolute RMS force accuracy = 1.5623909e-05 estimated relative force accuracy = 1.0850205e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.04884582 -12.087842 410655.96 351295.72 411134.51 0.011747792 6005.2281 0.0039144971 -12.087842 410655.96 351295.72 411134.51 0.011747792 6005.2281 0.0039144971 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24260 ave 24260 max 24260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24260 Ave neighs/atom = 1213 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4879672e-06 -4.4113e-06 -4.4889936e-06) to (7.172799 7.1710102 7.1710102) with tilt (3.7514969e-13 2.5212566e-08 -1.7151639e-12) triclinic box = (-4.4879672e-06 -4.4124004e-06 -4.4889936e-06) to (7.172799 7.1727989 7.1710102) with tilt (3.7514969e-13 2.5212566e-08 -1.7151639e-12) triclinic box = (-4.4879672e-06 -4.4124004e-06 -4.4901133e-06) to (7.172799 7.1727989 7.172799) with tilt (3.7514969e-13 2.5212566e-08 -1.7151639e-12) triclinic box = (-4.4879672e-06 -4.4124004e-06 -4.4901133e-06) to (7.172799 7.1727989 7.172799) with tilt (3.7524326e-13 2.5212566e-08 -1.7151639e-12) triclinic box = (-4.4879672e-06 -4.4124004e-06 -4.4901133e-06) to (7.172799 7.1727989 7.172799) with tilt (3.7524326e-13 2.5218855e-08 -1.7151639e-12) triclinic box = (-4.4879672e-06 -4.4124004e-06 -4.4901133e-06) to (7.172799 7.1727989 7.172799) with tilt (3.7524326e-13 2.5218855e-08 -1.7155917e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18081709 estimated absolute RMS force accuracy = 1.562303e-05 estimated relative force accuracy = 1.0849594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.054085689 -12.086715 409694.83 350403.34 410173.1 0.00085604006 6049.2325 0.0048054721 -12.086715 409694.83 350403.34 410173.1 0.00085604006 6049.2325 0.0048054721 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24244 ave 24244 max 24244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24244 Ave neighs/atom = 1212.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4890864e-06 -4.4124004e-06 -4.4901133e-06) to (7.1745877 7.1727989 7.172799) with tilt (3.7524326e-13 2.5218855e-08 -1.7155917e-12) triclinic box = (-4.4890864e-06 -4.4135007e-06 -4.4901133e-06) to (7.1745877 7.1745876 7.172799) with tilt (3.7524326e-13 2.5218855e-08 -1.7155917e-12) triclinic box = (-4.4890864e-06 -4.4135007e-06 -4.4912331e-06) to (7.1745877 7.1745876 7.1745877) with tilt (3.7524326e-13 2.5218855e-08 -1.7155917e-12) triclinic box = (-4.4890864e-06 -4.4135007e-06 -4.4912331e-06) to (7.1745877 7.1745876 7.1745877) with tilt (3.7533684e-13 2.5218855e-08 -1.7155917e-12) triclinic box = (-4.4890864e-06 -4.4135007e-06 -4.4912331e-06) to (7.1745877 7.1745876 7.1745877) with tilt (3.7533684e-13 2.5225144e-08 -1.7155917e-12) triclinic box = (-4.4890864e-06 -4.4135007e-06 -4.4912331e-06) to (7.1745877 7.1745876 7.1745877) with tilt (3.7533684e-13 2.5225144e-08 -1.7160195e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1808145 estimated absolute RMS force accuracy = 1.5622151e-05 estimated relative force accuracy = 1.0848983e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.059309857 -12.08559 408736.85 349512.13 409212.9 0.011706437 6093.4913 -0.0074114152 -12.08559 408736.85 349512.13 409212.9 0.011706437 6093.4913 -0.0074114152 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24244 ave 24244 max 24244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24244 Ave neighs/atom = 1212.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4902056e-06 -4.4135007e-06 -4.4912331e-06) to (7.1763764 7.1745876 7.1745877) with tilt (3.7533684e-13 2.5225144e-08 -1.7160195e-12) triclinic box = (-4.4902056e-06 -4.4146011e-06 -4.4912331e-06) to (7.1763764 7.1763763 7.1745877) with tilt (3.7533684e-13 2.5225144e-08 -1.7160195e-12) triclinic box = (-4.4902056e-06 -4.4146011e-06 -4.4923528e-06) to (7.1763764 7.1763763 7.1763764) with tilt (3.7533684e-13 2.5225144e-08 -1.7160195e-12) triclinic box = (-4.4902056e-06 -4.4146011e-06 -4.4923528e-06) to (7.1763764 7.1763763 7.1763764) with tilt (3.7543042e-13 2.5225144e-08 -1.7160195e-12) triclinic box = (-4.4902056e-06 -4.4146011e-06 -4.4923528e-06) to (7.1763764 7.1763763 7.1763764) with tilt (3.7543042e-13 2.5231433e-08 -1.7160195e-12) triclinic box = (-4.4902056e-06 -4.4146011e-06 -4.4923528e-06) to (7.1763764 7.1763763 7.1763764) with tilt (3.7543042e-13 2.5231433e-08 -1.7164473e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18081192 estimated absolute RMS force accuracy = 1.5621272e-05 estimated relative force accuracy = 1.0848373e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.064527185 -12.084466 407779.29 348623.14 408254.23 0.020266553 6137.1656 -0.023046492 -12.084466 407779.29 348623.14 408254.23 0.020266553 6137.1656 -0.023046492 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24212 ave 24212 max 24212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24212 Ave neighs/atom = 1210.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4913248e-06 -4.4146011e-06 -4.4923528e-06) to (7.1781651 7.1763763 7.1763764) with tilt (3.7543042e-13 2.5231433e-08 -1.7164473e-12) triclinic box = (-4.4913248e-06 -4.4157014e-06 -4.4923528e-06) to (7.1781651 7.1781651 7.1763764) with tilt (3.7543042e-13 2.5231433e-08 -1.7164473e-12) triclinic box = (-4.4913248e-06 -4.4157014e-06 -4.4934725e-06) to (7.1781651 7.1781651 7.1781651) with tilt (3.7543042e-13 2.5231433e-08 -1.7164473e-12) triclinic box = (-4.4913248e-06 -4.4157014e-06 -4.4934725e-06) to (7.1781651 7.1781651 7.1781651) with tilt (3.7552399e-13 2.5231433e-08 -1.7164473e-12) triclinic box = (-4.4913248e-06 -4.4157014e-06 -4.4934725e-06) to (7.1781651 7.1781651 7.1781651) with tilt (3.7552399e-13 2.5237722e-08 -1.7164473e-12) triclinic box = (-4.4913248e-06 -4.4157014e-06 -4.4934725e-06) to (7.1781651 7.1781651 7.1781651) with tilt (3.7552399e-13 2.5237722e-08 -1.7168752e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18080933 estimated absolute RMS force accuracy = 1.5620395e-05 estimated relative force accuracy = 1.0847764e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.069722621 -12.083325 406825.02 347737.05 407298.92 0.0053912623 6181.4029 -0.0083125645 -12.083325 406825.02 347737.05 407298.92 0.0053912623 6181.4029 -0.0083125645 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24212 ave 24212 max 24212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24212 Ave neighs/atom = 1210.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.492444e-06 -4.4157014e-06 -4.4934725e-06) to (7.1799539 7.1781651 7.1781651) with tilt (3.7552399e-13 2.5237722e-08 -1.7168752e-12) triclinic box = (-4.492444e-06 -4.4168018e-06 -4.4934725e-06) to (7.1799539 7.1799538 7.1781651) with tilt (3.7552399e-13 2.5237722e-08 -1.7168752e-12) triclinic box = (-4.492444e-06 -4.4168018e-06 -4.4945923e-06) to (7.1799539 7.1799538 7.1799539) with tilt (3.7552399e-13 2.5237722e-08 -1.7168752e-12) triclinic box = (-4.492444e-06 -4.4168018e-06 -4.4945923e-06) to (7.1799539 7.1799538 7.1799539) with tilt (3.7561757e-13 2.5237722e-08 -1.7168752e-12) triclinic box = (-4.492444e-06 -4.4168018e-06 -4.4945923e-06) to (7.1799539 7.1799538 7.1799539) with tilt (3.7561757e-13 2.5244011e-08 -1.7168752e-12) triclinic box = (-4.492444e-06 -4.4168018e-06 -4.4945923e-06) to (7.1799539 7.1799538 7.1799539) with tilt (3.7561757e-13 2.5244011e-08 -1.717303e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18080675 estimated absolute RMS force accuracy = 1.5619519e-05 estimated relative force accuracy = 1.0847155e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.074903045 -12.082188 405872.32 346852.61 406343.98 0.019241081 6225.5026 -0.020066123 -12.082188 405872.32 346852.61 406343.98 0.019241081 6225.5026 -0.020066123 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24196 ave 24196 max 24196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24196 Ave neighs/atom = 1209.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4935632e-06 -4.4168018e-06 -4.4945923e-06) to (7.1817426 7.1799538 7.1799539) with tilt (3.7561757e-13 2.5244011e-08 -1.717303e-12) triclinic box = (-4.4935632e-06 -4.4179021e-06 -4.4945923e-06) to (7.1817426 7.1817425 7.1799539) with tilt (3.7561757e-13 2.5244011e-08 -1.717303e-12) triclinic box = (-4.4935632e-06 -4.4179021e-06 -4.495712e-06) to (7.1817426 7.1817425 7.1817426) with tilt (3.7561757e-13 2.5244011e-08 -1.717303e-12) triclinic box = (-4.4935632e-06 -4.4179021e-06 -4.495712e-06) to (7.1817426 7.1817425 7.1817426) with tilt (3.7571115e-13 2.5244011e-08 -1.717303e-12) triclinic box = (-4.4935632e-06 -4.4179021e-06 -4.495712e-06) to (7.1817426 7.1817425 7.1817426) with tilt (3.7571115e-13 2.52503e-08 -1.717303e-12) triclinic box = (-4.4935632e-06 -4.4179021e-06 -4.495712e-06) to (7.1817426 7.1817425 7.1817426) with tilt (3.7571115e-13 2.52503e-08 -1.7177308e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18080416 estimated absolute RMS force accuracy = 1.5618643e-05 estimated relative force accuracy = 1.0846547e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.080081716 -12.081053 404921.94 345970.95 405392.39 0.027055116 6269.0357 0.003726168 -12.081053 404921.94 345970.95 405392.39 0.027055116 6269.0357 0.003726168 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24188 ave 24188 max 24188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24188 Ave neighs/atom = 1209.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4946824e-06 -4.4179021e-06 -4.495712e-06) to (7.1835313 7.1817425 7.1817426) with tilt (3.7571115e-13 2.52503e-08 -1.7177308e-12) triclinic box = (-4.4946824e-06 -4.4190025e-06 -4.495712e-06) to (7.1835313 7.1835313 7.1817426) with tilt (3.7571115e-13 2.52503e-08 -1.7177308e-12) triclinic box = (-4.4946824e-06 -4.4190025e-06 -4.4968317e-06) to (7.1835313 7.1835313 7.1835313) with tilt (3.7571115e-13 2.52503e-08 -1.7177308e-12) triclinic box = (-4.4946824e-06 -4.4190025e-06 -4.4968317e-06) to (7.1835313 7.1835313 7.1835313) with tilt (3.7580472e-13 2.52503e-08 -1.7177308e-12) triclinic box = (-4.4946824e-06 -4.4190025e-06 -4.4968317e-06) to (7.1835313 7.1835313 7.1835313) with tilt (3.7580472e-13 2.5256589e-08 -1.7177308e-12) triclinic box = (-4.4946824e-06 -4.4190025e-06 -4.4968317e-06) to (7.1835313 7.1835313 7.1835313) with tilt (3.7580472e-13 2.5256589e-08 -1.7181587e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18080158 estimated absolute RMS force accuracy = 1.5617768e-05 estimated relative force accuracy = 1.084594e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.085239511 -12.079921 403972.59 345089.28 404442.52 -0.00027199828 6312.1624 0.0019681551 -12.079921 403972.59 345089.28 404442.52 -0.00027199828 6312.1624 0.0019681551 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24188 ave 24188 max 24188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24188 Ave neighs/atom = 1209.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4958016e-06 -4.4190025e-06 -4.4968317e-06) to (7.1853201 7.1835313 7.1835313) with tilt (3.7580472e-13 2.5256589e-08 -1.7181587e-12) triclinic box = (-4.4958016e-06 -4.4201028e-06 -4.4968317e-06) to (7.1853201 7.18532 7.1835313) with tilt (3.7580472e-13 2.5256589e-08 -1.7181587e-12) triclinic box = (-4.4958016e-06 -4.4201028e-06 -4.4979514e-06) to (7.1853201 7.18532 7.1853201) with tilt (3.7580472e-13 2.5256589e-08 -1.7181587e-12) triclinic box = (-4.4958016e-06 -4.4201028e-06 -4.4979514e-06) to (7.1853201 7.18532 7.1853201) with tilt (3.758983e-13 2.5256589e-08 -1.7181587e-12) triclinic box = (-4.4958016e-06 -4.4201028e-06 -4.4979514e-06) to (7.1853201 7.18532 7.1853201) with tilt (3.758983e-13 2.5262878e-08 -1.7181587e-12) triclinic box = (-4.4958016e-06 -4.4201028e-06 -4.4979514e-06) to (7.1853201 7.18532 7.1853201) with tilt (3.758983e-13 2.5262878e-08 -1.7185865e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.180799 estimated absolute RMS force accuracy = 1.5616894e-05 estimated relative force accuracy = 1.0845333e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.09038409 -12.07878 403026.37 344209.39 403493.87 0.014658202 6354.8097 -0.0011982436 -12.07878 403026.37 344209.39 403493.87 0.014658202 6354.8097 -0.0011982436 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24180 ave 24180 max 24180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24180 Ave neighs/atom = 1209 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4969207e-06 -4.4201028e-06 -4.4979514e-06) to (7.1871088 7.18532 7.1853201) with tilt (3.758983e-13 2.5262878e-08 -1.7185865e-12) triclinic box = (-4.4969207e-06 -4.4212032e-06 -4.4979514e-06) to (7.1871088 7.1871087 7.1853201) with tilt (3.758983e-13 2.5262878e-08 -1.7185865e-12) triclinic box = (-4.4969207e-06 -4.4212032e-06 -4.4990712e-06) to (7.1871088 7.1871087 7.1871088) with tilt (3.758983e-13 2.5262878e-08 -1.7185865e-12) triclinic box = (-4.4969207e-06 -4.4212032e-06 -4.4990712e-06) to (7.1871088 7.1871087 7.1871088) with tilt (3.7599188e-13 2.5262878e-08 -1.7185865e-12) triclinic box = (-4.4969207e-06 -4.4212032e-06 -4.4990712e-06) to (7.1871088 7.1871087 7.1871088) with tilt (3.7599188e-13 2.5269167e-08 -1.7185865e-12) triclinic box = (-4.4969207e-06 -4.4212032e-06 -4.4990712e-06) to (7.1871088 7.1871087 7.1871088) with tilt (3.7599188e-13 2.5269167e-08 -1.7190143e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079642 estimated absolute RMS force accuracy = 1.5616021e-05 estimated relative force accuracy = 1.0844726e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.095511838 -12.077625 402082.11 343334.43 402548.79 0.0047728971 6398.0364 0.0021219295 -12.077625 402082.11 343334.43 402548.79 0.0047728971 6398.0364 0.0021219295 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24156 ave 24156 max 24156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24156 Ave neighs/atom = 1207.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4980399e-06 -4.4212032e-06 -4.4990712e-06) to (7.1888975 7.1871087 7.1871088) with tilt (3.7599188e-13 2.5269167e-08 -1.7190143e-12) triclinic box = (-4.4980399e-06 -4.4223035e-06 -4.4990712e-06) to (7.1888975 7.1888974 7.1871088) with tilt (3.7599188e-13 2.5269167e-08 -1.7190143e-12) triclinic box = (-4.4980399e-06 -4.4223035e-06 -4.5001909e-06) to (7.1888975 7.1888974 7.1888975) with tilt (3.7599188e-13 2.5269167e-08 -1.7190143e-12) triclinic box = (-4.4980399e-06 -4.4223035e-06 -4.5001909e-06) to (7.1888975 7.1888974 7.1888975) with tilt (3.7608545e-13 2.5269167e-08 -1.7190143e-12) triclinic box = (-4.4980399e-06 -4.4223035e-06 -4.5001909e-06) to (7.1888975 7.1888974 7.1888975) with tilt (3.7608545e-13 2.5275456e-08 -1.7190143e-12) triclinic box = (-4.4980399e-06 -4.4223035e-06 -4.5001909e-06) to (7.1888975 7.1888974 7.1888975) with tilt (3.7608545e-13 2.5275456e-08 -1.7194421e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079384 estimated absolute RMS force accuracy = 1.5615148e-05 estimated relative force accuracy = 1.084412e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.10063139 -12.076497 401139.07 342457.97 401604.31 0.0029024911 6441.0568 0.00028838684 -12.076497 401139.07 342457.97 401604.31 0.0029024911 6441.0568 0.00028838684 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24140 ave 24140 max 24140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24140 Ave neighs/atom = 1207 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.4991591e-06 -4.4223035e-06 -4.5001909e-06) to (7.1906862 7.1888974 7.1888975) with tilt (3.7608545e-13 2.5275456e-08 -1.7194421e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5001909e-06) to (7.1906862 7.1906862 7.1888975) with tilt (3.7608545e-13 2.5275456e-08 -1.7194421e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7608545e-13 2.5275456e-08 -1.7194421e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5275456e-08 -1.7194421e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5281745e-08 -1.7194421e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5281745e-08 -1.71987e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079126 estimated absolute RMS force accuracy = 1.5614277e-05 estimated relative force accuracy = 1.0843515e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3137 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0.10572957 -12.075349 400198.82 341584.99 400663.01 0.0063427726 6483.6821 -0.0026593507 -12.075349 400198.82 341584.99 400663.01 0.0063427726 6483.6821 -0.0026593507 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 1206.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 380815.60702503321227 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5281745e-08 -1.71987e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5281745e-08 -1.71987e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5281745e-08 -1.71987e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5281745e-08 -1.71987e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5281745e-08 -1.71987e-12) triclinic box = (-4.4991591e-06 -4.4234039e-06 -4.5013106e-06) to (7.1906862 7.1906862 7.1906862) with tilt (3.7617903e-13 2.5281745e-08 -1.71987e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079126 estimated absolute RMS force accuracy = 1.5614277e-05 estimated relative force accuracy = 1.0843515e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3137 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3137 0 -12.075349 400198.82 341584.99 400663.01 0.0063427727 6483.6821 -0.0026593504 -12.075349 400198.82 341584.99 400663.01 0.0063427727 6483.6821 -0.0026593504 3139 0 -12.07535 400198.7 341584.93 400662.91 0.0024610874 6483.6785 -0.011209711 -12.07535 400198.7 341584.93 400662.91 0.0024610874 6483.6785 -0.011209711 Loop time of 0.0273701 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.0753491876568 -12.0753498394208 -12.0753498394208 Force two-norm initial, final = 153.47828 153.47825 Force max component initial, final = 92.978102 92.978081 Final line search alpha, max atom move = 8.205584e-12 7.6293945e-10 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023503 | 0.023503 | 0.023503 | 0.0 | 85.87 Bond | 9.068e-06 | 9.068e-06 | 9.068e-06 | 0.0 | 0.03 Kspace | 0.00015475 | 0.00015475 | 0.00015475 | 0.0 | 0.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015525 | 0.0015525 | 0.0015525 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.839e-06 | 5.839e-06 | 5.839e-06 | 0.0 | 0.02 Other | | 0.002145 | | | 7.84 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 1206.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079126 estimated absolute RMS force accuracy = 1.5614277e-05 estimated relative force accuracy = 1.0843515e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3139 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3139 0.1057291 -12.07535 400198.66 341584.93 400662.88 0.002450033 6483.6682 -0.011205394 -12.07535 400198.66 341584.93 400662.88 0.002450033 6483.6682 -0.011205394 3179 0.0031884988 -12.075679 405069.82 342838.47 405523.91 -0.0090447699 5673.2815 0.016176532 -12.075679 405069.82 342838.47 405523.91 -0.0090447699 5673.2815 0.016176532 Loop time of 0.0314614 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.0753498394211 -12.0756780817756 -12.0756791606705 Force two-norm initial, final = 0.4301802 0.0098859819 Force max component initial, final = 0.1057291 0.0031884988 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029094 | 0.029094 | 0.029094 | 0.0 | 92.47 Bond | 9.521e-06 | 9.521e-06 | 9.521e-06 | 0.0 | 0.03 Kspace | 0.00019517 | 0.00019517 | 0.00019517 | 0.0 | 0.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019883 | 0.0019883 | 0.0019883 | 0.0 | 6.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001748 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 1206.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 78 =========================== Changing box ... triclinic box = (-4.5202818e-06 -4.460821e-06 -4.5451991e-06) to (7.1547329 7.1906862 7.1906863) with tilt (3.7756618e-13 2.6702183e-08 -1.7204516e-12) triclinic box = (-4.5202818e-06 -4.4385169e-06 -4.5451991e-06) to (7.1547329 7.1547328 7.1906863) with tilt (3.7756618e-13 2.6702183e-08 -1.7204516e-12) triclinic box = (-4.5202818e-06 -4.4385169e-06 -4.5224731e-06) to (7.1547329 7.1547328 7.1547329) with tilt (3.7756618e-13 2.6702183e-08 -1.7204516e-12) triclinic box = (-4.5202818e-06 -4.4385169e-06 -4.5224731e-06) to (7.1547329 7.1547328 7.1547329) with tilt (3.7567835e-13 2.6702183e-08 -1.7204516e-12) triclinic box = (-4.5202818e-06 -4.4385169e-06 -4.5224731e-06) to (7.1547329 7.1547328 7.1547329) with tilt (3.7567835e-13 2.6568672e-08 -1.7204516e-12) triclinic box = (-4.5202818e-06 -4.4385169e-06 -4.5224731e-06) to (7.1547329 7.1547328 7.1547329) with tilt (3.7567835e-13 2.6568672e-08 -1.7118494e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084324 estimated absolute RMS force accuracy = 1.5631954e-05 estimated relative force accuracy = 1.0855791e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.11138393 -12.097681 424570.22 360814.38 425047.59 0.010836501 4771.3779 0.0088042851 -12.097681 424570.22 360814.38 425047.59 0.010836501 4771.3779 0.0088042851 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24384 ave 24384 max 24384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24384 Ave neighs/atom = 1219.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5214175e-06 -4.4385169e-06 -4.5224731e-06) to (7.1565305 7.1547328 7.1547329) with tilt (3.7567835e-13 2.6568672e-08 -1.7118494e-12) triclinic box = (-4.5214175e-06 -4.4396321e-06 -4.5224731e-06) to (7.1565305 7.1565304 7.1547329) with tilt (3.7567835e-13 2.6568672e-08 -1.7118494e-12) triclinic box = (-4.5214175e-06 -4.4396321e-06 -4.5236094e-06) to (7.1565305 7.1565304 7.1565305) with tilt (3.7567835e-13 2.6568672e-08 -1.7118494e-12) triclinic box = (-4.5214175e-06 -4.4396321e-06 -4.5236094e-06) to (7.1565305 7.1565304 7.1565305) with tilt (3.7577274e-13 2.6568672e-08 -1.7118494e-12) triclinic box = (-4.5214175e-06 -4.4396321e-06 -4.5236094e-06) to (7.1565305 7.1565304 7.1565305) with tilt (3.7577274e-13 2.6575348e-08 -1.7118494e-12) triclinic box = (-4.5214175e-06 -4.4396321e-06 -4.5236094e-06) to (7.1565305 7.1565304 7.1565305) with tilt (3.7577274e-13 2.6575348e-08 -1.7122795e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18084063 estimated absolute RMS force accuracy = 1.5631062e-05 estimated relative force accuracy = 1.0855172e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.10576425 -12.096603 423575.27 359895.65 424051.17 -0.0013689668 4817.7465 0.014835297 -12.096603 423575.27 359895.65 424051.17 -0.0013689668 4817.7465 0.014835297 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24372 ave 24372 max 24372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24372 Ave neighs/atom = 1218.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5225533e-06 -4.4396321e-06 -4.5236094e-06) to (7.1583282 7.1565304 7.1565305) with tilt (3.7577274e-13 2.6575348e-08 -1.7122795e-12) triclinic box = (-4.5225533e-06 -4.4407473e-06 -4.5236094e-06) to (7.1583282 7.1583281 7.1565305) with tilt (3.7577274e-13 2.6575348e-08 -1.7122795e-12) triclinic box = (-4.5225533e-06 -4.4407473e-06 -4.5247457e-06) to (7.1583282 7.1583281 7.1583282) with tilt (3.7577274e-13 2.6575348e-08 -1.7122795e-12) triclinic box = (-4.5225533e-06 -4.4407473e-06 -4.5247457e-06) to (7.1583282 7.1583281 7.1583282) with tilt (3.7586713e-13 2.6575348e-08 -1.7122795e-12) triclinic box = (-4.5225533e-06 -4.4407473e-06 -4.5247457e-06) to (7.1583282 7.1583281 7.1583282) with tilt (3.7586713e-13 2.6582024e-08 -1.7122795e-12) triclinic box = (-4.5225533e-06 -4.4407473e-06 -4.5247457e-06) to (7.1583282 7.1583281 7.1583282) with tilt (3.7586713e-13 2.6582024e-08 -1.7127096e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18083803 estimated absolute RMS force accuracy = 1.5630171e-05 estimated relative force accuracy = 1.0854553e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.10016021 -12.095506 422582.65 358980.29 423057.26 0.00095184561 4864.4116 0.014915666 -12.095506 422582.65 358980.29 423057.26 0.00095184561 4864.4116 0.014915666 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24344 ave 24344 max 24344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24344 Ave neighs/atom = 1217.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.523689e-06 -4.4407473e-06 -4.5247457e-06) to (7.1601259 7.1583281 7.1583282) with tilt (3.7586713e-13 2.6582024e-08 -1.7127096e-12) triclinic box = (-4.523689e-06 -4.4418625e-06 -4.5247457e-06) to (7.1601259 7.1601258 7.1583282) with tilt (3.7586713e-13 2.6582024e-08 -1.7127096e-12) triclinic box = (-4.523689e-06 -4.4418625e-06 -4.525882e-06) to (7.1601259 7.1601258 7.1601259) with tilt (3.7586713e-13 2.6582024e-08 -1.7127096e-12) triclinic box = (-4.523689e-06 -4.4418625e-06 -4.525882e-06) to (7.1601259 7.1601258 7.1601259) with tilt (3.7596152e-13 2.6582024e-08 -1.7127096e-12) triclinic box = (-4.523689e-06 -4.4418625e-06 -4.525882e-06) to (7.1601259 7.1601258 7.1601259) with tilt (3.7596152e-13 2.6588699e-08 -1.7127096e-12) triclinic box = (-4.523689e-06 -4.4418625e-06 -4.525882e-06) to (7.1601259 7.1601258 7.1601259) with tilt (3.7596152e-13 2.6588699e-08 -1.7131397e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18083542 estimated absolute RMS force accuracy = 1.5629281e-05 estimated relative force accuracy = 1.0853935e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.094569819 -12.094428 421591.32 358066.13 422065.08 0.0094140496 4910.4669 -0.011422415 -12.094428 421591.32 358066.13 422065.08 0.0094140496 4910.4669 -0.011422415 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24312 ave 24312 max 24312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24312 Ave neighs/atom = 1215.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5248248e-06 -4.4418625e-06 -4.525882e-06) to (7.1619235 7.1601258 7.1601259) with tilt (3.7596152e-13 2.6588699e-08 -1.7131397e-12) triclinic box = (-4.5248248e-06 -4.4429777e-06 -4.525882e-06) to (7.1619235 7.1619235 7.1601259) with tilt (3.7596152e-13 2.6588699e-08 -1.7131397e-12) triclinic box = (-4.5248248e-06 -4.4429777e-06 -4.5270183e-06) to (7.1619235 7.1619235 7.1619235) with tilt (3.7596152e-13 2.6588699e-08 -1.7131397e-12) triclinic box = (-4.5248248e-06 -4.4429777e-06 -4.5270183e-06) to (7.1619235 7.1619235 7.1619235) with tilt (3.7605592e-13 2.6588699e-08 -1.7131397e-12) triclinic box = (-4.5248248e-06 -4.4429777e-06 -4.5270183e-06) to (7.1619235 7.1619235 7.1619235) with tilt (3.7605592e-13 2.6595375e-08 -1.7131397e-12) triclinic box = (-4.5248248e-06 -4.4429777e-06 -4.5270183e-06) to (7.1619235 7.1619235 7.1619235) with tilt (3.7605592e-13 2.6595375e-08 -1.7135698e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18083282 estimated absolute RMS force accuracy = 1.5628392e-05 estimated relative force accuracy = 1.0853317e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.089011824 -12.093347 420602.13 357152.84 421072.16 0.013335821 4957.3416 -0.0083989825 -12.093347 420602.13 357152.84 421072.16 0.013335821 4957.3416 -0.0083989825 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24300 ave 24300 max 24300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24300 Ave neighs/atom = 1215 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5259605e-06 -4.4429777e-06 -4.5270183e-06) to (7.1637212 7.1619235 7.1619235) with tilt (3.7605592e-13 2.6595375e-08 -1.7135698e-12) triclinic box = (-4.5259605e-06 -4.4440929e-06 -4.5270183e-06) to (7.1637212 7.1637211 7.1619235) with tilt (3.7605592e-13 2.6595375e-08 -1.7135698e-12) triclinic box = (-4.5259605e-06 -4.4440929e-06 -4.5281546e-06) to (7.1637212 7.1637211 7.1637212) with tilt (3.7605592e-13 2.6595375e-08 -1.7135698e-12) triclinic box = (-4.5259605e-06 -4.4440929e-06 -4.5281546e-06) to (7.1637212 7.1637211 7.1637212) with tilt (3.7615031e-13 2.6595375e-08 -1.7135698e-12) triclinic box = (-4.5259605e-06 -4.4440929e-06 -4.5281546e-06) to (7.1637212 7.1637211 7.1637212) with tilt (3.7615031e-13 2.660205e-08 -1.7135698e-12) triclinic box = (-4.5259605e-06 -4.4440929e-06 -4.5281546e-06) to (7.1637212 7.1637211 7.1637212) with tilt (3.7615031e-13 2.660205e-08 -1.7139999e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18083022 estimated absolute RMS force accuracy = 1.5627503e-05 estimated relative force accuracy = 1.08527e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.083448933 -12.092263 419613.54 356242.67 420083.54 -0.00033655079 5003.7395 -0.0019691845 -12.092263 419613.54 356242.67 420083.54 -0.00033655079 5003.7395 -0.0019691845 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24288 ave 24288 max 24288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24288 Ave neighs/atom = 1214.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5270963e-06 -4.4440929e-06 -4.5281546e-06) to (7.1655189 7.1637211 7.1637212) with tilt (3.7615031e-13 2.660205e-08 -1.7139999e-12) triclinic box = (-4.5270963e-06 -4.4452081e-06 -4.5281546e-06) to (7.1655189 7.1655188 7.1637212) with tilt (3.7615031e-13 2.660205e-08 -1.7139999e-12) triclinic box = (-4.5270963e-06 -4.4452081e-06 -4.5292909e-06) to (7.1655189 7.1655188 7.1655189) with tilt (3.7615031e-13 2.660205e-08 -1.7139999e-12) triclinic box = (-4.5270963e-06 -4.4452081e-06 -4.5292909e-06) to (7.1655189 7.1655188 7.1655189) with tilt (3.762447e-13 2.660205e-08 -1.7139999e-12) triclinic box = (-4.5270963e-06 -4.4452081e-06 -4.5292909e-06) to (7.1655189 7.1655188 7.1655189) with tilt (3.762447e-13 2.6608726e-08 -1.7139999e-12) triclinic box = (-4.5270963e-06 -4.4452081e-06 -4.5292909e-06) to (7.1655189 7.1655188 7.1655189) with tilt (3.762447e-13 2.6608726e-08 -1.7144301e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18082762 estimated absolute RMS force accuracy = 1.5626616e-05 estimated relative force accuracy = 1.0852084e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.077904503 -12.091154 418630.05 355336.15 419099.25 -0.010809342 5049.5851 -0.0010697806 -12.091154 418630.05 355336.15 419099.25 -0.010809342 5049.5851 -0.0010697806 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24272 ave 24272 max 24272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24272 Ave neighs/atom = 1213.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.528232e-06 -4.4452081e-06 -4.5292909e-06) to (7.1673166 7.1655188 7.1655189) with tilt (3.762447e-13 2.6608726e-08 -1.7144301e-12) triclinic box = (-4.528232e-06 -4.4463233e-06 -4.5292909e-06) to (7.1673166 7.1673165 7.1655189) with tilt (3.762447e-13 2.6608726e-08 -1.7144301e-12) triclinic box = (-4.528232e-06 -4.4463233e-06 -4.5304272e-06) to (7.1673166 7.1673165 7.1673166) with tilt (3.762447e-13 2.6608726e-08 -1.7144301e-12) triclinic box = (-4.528232e-06 -4.4463233e-06 -4.5304272e-06) to (7.1673166 7.1673165 7.1673166) with tilt (3.7633909e-13 2.6608726e-08 -1.7144301e-12) triclinic box = (-4.528232e-06 -4.4463233e-06 -4.5304272e-06) to (7.1673166 7.1673165 7.1673166) with tilt (3.7633909e-13 2.6615401e-08 -1.7144301e-12) triclinic box = (-4.528232e-06 -4.4463233e-06 -4.5304272e-06) to (7.1673166 7.1673165 7.1673166) with tilt (3.7633909e-13 2.6615401e-08 -1.7148602e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18082501 estimated absolute RMS force accuracy = 1.5625729e-05 estimated relative force accuracy = 1.0851468e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.072368881 -12.090072 417646.83 354429.78 418115.51 0.017767748 5095.3799 -0.0066718805 -12.090072 417646.83 354429.78 418115.51 0.017767748 5095.3799 -0.0066718805 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24268 ave 24268 max 24268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24268 Ave neighs/atom = 1213.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5293678e-06 -4.4463233e-06 -4.5304272e-06) to (7.1691142 7.1673165 7.1673166) with tilt (3.7633909e-13 2.6615401e-08 -1.7148602e-12) triclinic box = (-4.5293678e-06 -4.4474385e-06 -4.5304272e-06) to (7.1691142 7.1691141 7.1673166) with tilt (3.7633909e-13 2.6615401e-08 -1.7148602e-12) triclinic box = (-4.5293678e-06 -4.4474385e-06 -4.5315635e-06) to (7.1691142 7.1691141 7.1691142) with tilt (3.7633909e-13 2.6615401e-08 -1.7148602e-12) triclinic box = (-4.5293678e-06 -4.4474385e-06 -4.5315635e-06) to (7.1691142 7.1691141 7.1691142) with tilt (3.7643348e-13 2.6615401e-08 -1.7148602e-12) triclinic box = (-4.5293678e-06 -4.4474385e-06 -4.5315635e-06) to (7.1691142 7.1691141 7.1691142) with tilt (3.7643348e-13 2.6622077e-08 -1.7148602e-12) triclinic box = (-4.5293678e-06 -4.4474385e-06 -4.5315635e-06) to (7.1691142 7.1691141 7.1691142) with tilt (3.7643348e-13 2.6622077e-08 -1.7152903e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18082241 estimated absolute RMS force accuracy = 1.5624843e-05 estimated relative force accuracy = 1.0850853e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.066856514 -12.088986 416667.2 353527.24 417134.68 -0.015528451 5139.5986 -0.0031743664 -12.088986 416667.2 353527.24 417134.68 -0.015528451 5139.5986 -0.0031743664 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24260 ave 24260 max 24260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24260 Ave neighs/atom = 1213 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5305035e-06 -4.4474385e-06 -4.5315635e-06) to (7.1709119 7.1691141 7.1691142) with tilt (3.7643348e-13 2.6622077e-08 -1.7152903e-12) triclinic box = (-4.5305035e-06 -4.4485537e-06 -4.5315635e-06) to (7.1709119 7.1709118 7.1691142) with tilt (3.7643348e-13 2.6622077e-08 -1.7152903e-12) triclinic box = (-4.5305035e-06 -4.4485537e-06 -4.5326998e-06) to (7.1709119 7.1709118 7.1709119) with tilt (3.7643348e-13 2.6622077e-08 -1.7152903e-12) triclinic box = (-4.5305035e-06 -4.4485537e-06 -4.5326998e-06) to (7.1709119 7.1709118 7.1709119) with tilt (3.7652787e-13 2.6622077e-08 -1.7152903e-12) triclinic box = (-4.5305035e-06 -4.4485537e-06 -4.5326998e-06) to (7.1709119 7.1709118 7.1709119) with tilt (3.7652787e-13 2.6628752e-08 -1.7152903e-12) triclinic box = (-4.5305035e-06 -4.4485537e-06 -4.5326998e-06) to (7.1709119 7.1709118 7.1709119) with tilt (3.7652787e-13 2.6628752e-08 -1.7157204e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18081981 estimated absolute RMS force accuracy = 1.5623958e-05 estimated relative force accuracy = 1.0850238e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.061353046 -12.087874 415690.06 352627.39 416156.83 -0.0096110604 5184.869 0.012788457 -12.087874 415690.06 352627.39 416156.83 -0.0096110604 5184.869 0.012788457 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24260 ave 24260 max 24260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24260 Ave neighs/atom = 1213 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5316393e-06 -4.4485537e-06 -4.5326998e-06) to (7.1727096 7.1709118 7.1709119) with tilt (3.7652787e-13 2.6628752e-08 -1.7157204e-12) triclinic box = (-4.5316393e-06 -4.4496689e-06 -4.5326998e-06) to (7.1727096 7.1727095 7.1709119) with tilt (3.7652787e-13 2.6628752e-08 -1.7157204e-12) triclinic box = (-4.5316393e-06 -4.4496689e-06 -4.5338361e-06) to (7.1727096 7.1727095 7.1727096) with tilt (3.7652787e-13 2.6628752e-08 -1.7157204e-12) triclinic box = (-4.5316393e-06 -4.4496689e-06 -4.5338361e-06) to (7.1727096 7.1727095 7.1727096) with tilt (3.7662226e-13 2.6628752e-08 -1.7157204e-12) triclinic box = (-4.5316393e-06 -4.4496689e-06 -4.5338361e-06) to (7.1727096 7.1727095 7.1727096) with tilt (3.7662226e-13 2.6635428e-08 -1.7157204e-12) triclinic box = (-4.5316393e-06 -4.4496689e-06 -4.5338361e-06) to (7.1727096 7.1727095 7.1727096) with tilt (3.7662226e-13 2.6635428e-08 -1.7161505e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18081722 estimated absolute RMS force accuracy = 1.5623074e-05 estimated relative force accuracy = 1.0849624e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.055863352 -12.086774 414714.73 351727.04 415180.88 0.0018575963 5230.1367 0.017244806 -12.086774 414714.73 351727.04 415180.88 0.0018575963 5230.1367 0.017244806 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24260 ave 24260 max 24260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24260 Ave neighs/atom = 1213 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.532775e-06 -4.4496689e-06 -4.5338361e-06) to (7.1745072 7.1727095 7.1727096) with tilt (3.7662226e-13 2.6635428e-08 -1.7161505e-12) triclinic box = (-4.532775e-06 -4.4507841e-06 -4.5338361e-06) to (7.1745072 7.1745072 7.1727096) with tilt (3.7662226e-13 2.6635428e-08 -1.7161505e-12) triclinic box = (-4.532775e-06 -4.4507841e-06 -4.5349724e-06) to (7.1745072 7.1745072 7.1745072) with tilt (3.7662226e-13 2.6635428e-08 -1.7161505e-12) triclinic box = (-4.532775e-06 -4.4507841e-06 -4.5349724e-06) to (7.1745072 7.1745072 7.1745072) with tilt (3.7671666e-13 2.6635428e-08 -1.7161505e-12) triclinic box = (-4.532775e-06 -4.4507841e-06 -4.5349724e-06) to (7.1745072 7.1745072 7.1745072) with tilt (3.7671666e-13 2.6642103e-08 -1.7161505e-12) triclinic box = (-4.532775e-06 -4.4507841e-06 -4.5349724e-06) to (7.1745072 7.1745072 7.1745072) with tilt (3.7671666e-13 2.6642103e-08 -1.7165806e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18081462 estimated absolute RMS force accuracy = 1.562219e-05 estimated relative force accuracy = 1.0849011e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.050395297 -12.085681 413740.74 350828.91 414204.79 0.00064635141 5275.4706 0.014998744 -12.085681 413740.74 350828.91 414204.79 0.00064635141 5275.4706 0.014998744 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24252 ave 24252 max 24252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24252 Ave neighs/atom = 1212.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5339108e-06 -4.4507841e-06 -4.5349724e-06) to (7.1763049 7.1745072 7.1745072) with tilt (3.7671666e-13 2.6642103e-08 -1.7165806e-12) triclinic box = (-4.5339108e-06 -4.4518993e-06 -4.5349724e-06) to (7.1763049 7.1763048 7.1745072) with tilt (3.7671666e-13 2.6642103e-08 -1.7165806e-12) triclinic box = (-4.5339108e-06 -4.4518993e-06 -4.5361087e-06) to (7.1763049 7.1763048 7.1763049) with tilt (3.7671666e-13 2.6642103e-08 -1.7165806e-12) triclinic box = (-4.5339108e-06 -4.4518993e-06 -4.5361087e-06) to (7.1763049 7.1763048 7.1763049) with tilt (3.7681105e-13 2.6642103e-08 -1.7165806e-12) triclinic box = (-4.5339108e-06 -4.4518993e-06 -4.5361087e-06) to (7.1763049 7.1763048 7.1763049) with tilt (3.7681105e-13 2.6648779e-08 -1.7165806e-12) triclinic box = (-4.5339108e-06 -4.4518993e-06 -4.5361087e-06) to (7.1763049 7.1763048 7.1763049) with tilt (3.7681105e-13 2.6648779e-08 -1.7170107e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18081202 estimated absolute RMS force accuracy = 1.5621307e-05 estimated relative force accuracy = 1.0848398e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.044940515 -12.084581 412768.04 349932.87 413231.07 -0.0017039014 5320.5964 0.012710394 -12.084581 412768.04 349932.87 413231.07 -0.0017039014 5320.5964 0.012710394 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24236 ave 24236 max 24236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24236 Ave neighs/atom = 1211.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5350465e-06 -4.4518993e-06 -4.5361087e-06) to (7.1781026 7.1763048 7.1763049) with tilt (3.7681105e-13 2.6648779e-08 -1.7170107e-12) triclinic box = (-4.5350465e-06 -4.4530145e-06 -4.5361087e-06) to (7.1781026 7.1781025 7.1763049) with tilt (3.7681105e-13 2.6648779e-08 -1.7170107e-12) triclinic box = (-4.5350465e-06 -4.4530145e-06 -4.537245e-06) to (7.1781026 7.1781025 7.1781026) with tilt (3.7681105e-13 2.6648779e-08 -1.7170107e-12) triclinic box = (-4.5350465e-06 -4.4530145e-06 -4.537245e-06) to (7.1781026 7.1781025 7.1781026) with tilt (3.7690544e-13 2.6648779e-08 -1.7170107e-12) triclinic box = (-4.5350465e-06 -4.4530145e-06 -4.537245e-06) to (7.1781026 7.1781025 7.1781026) with tilt (3.7690544e-13 2.6655455e-08 -1.7170107e-12) triclinic box = (-4.5350465e-06 -4.4530145e-06 -4.537245e-06) to (7.1781026 7.1781025 7.1781026) with tilt (3.7690544e-13 2.6655455e-08 -1.7174408e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18080942 estimated absolute RMS force accuracy = 1.5620426e-05 estimated relative force accuracy = 1.0847785e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.039494063 -12.083465 411799.86 349040.33 412261.91 0.00038188315 5365.1843 0.017623405 -12.083465 411799.86 349040.33 412261.91 0.00038188315 5365.1843 0.017623405 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24220 ave 24220 max 24220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24220 Ave neighs/atom = 1211 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5361823e-06 -4.4530145e-06 -4.537245e-06) to (7.1799003 7.1781025 7.1781026) with tilt (3.7690544e-13 2.6655455e-08 -1.7174408e-12) triclinic box = (-4.5361823e-06 -4.4541297e-06 -4.537245e-06) to (7.1799003 7.1799002 7.1781026) with tilt (3.7690544e-13 2.6655455e-08 -1.7174408e-12) triclinic box = (-4.5361823e-06 -4.4541297e-06 -4.5383813e-06) to (7.1799003 7.1799002 7.1799003) with tilt (3.7690544e-13 2.6655455e-08 -1.7174408e-12) triclinic box = (-4.5361823e-06 -4.4541297e-06 -4.5383813e-06) to (7.1799003 7.1799002 7.1799003) with tilt (3.7699983e-13 2.6655455e-08 -1.7174408e-12) triclinic box = (-4.5361823e-06 -4.4541297e-06 -4.5383813e-06) to (7.1799003 7.1799002 7.1799003) with tilt (3.7699983e-13 2.666213e-08 -1.7174408e-12) triclinic box = (-4.5361823e-06 -4.4541297e-06 -4.5383813e-06) to (7.1799003 7.1799002 7.1799003) with tilt (3.7699983e-13 2.666213e-08 -1.717871e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18080682 estimated absolute RMS force accuracy = 1.5619545e-05 estimated relative force accuracy = 1.0847174e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.034063027 -12.082359 410832.87 348148.3 411292.64 -0.0028821048 5409.8797 0.0026692001 -12.082359 410832.87 348148.3 411292.64 -0.0028821048 5409.8797 0.0026692001 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24204 ave 24204 max 24204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24204 Ave neighs/atom = 1210.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.537318e-06 -4.4541297e-06 -4.5383813e-06) to (7.1816979 7.1799002 7.1799003) with tilt (3.7699983e-13 2.666213e-08 -1.717871e-12) triclinic box = (-4.537318e-06 -4.4552449e-06 -4.5383813e-06) to (7.1816979 7.1816978 7.1799003) with tilt (3.7699983e-13 2.666213e-08 -1.717871e-12) triclinic box = (-4.537318e-06 -4.4552449e-06 -4.5395176e-06) to (7.1816979 7.1816978 7.1816979) with tilt (3.7699983e-13 2.666213e-08 -1.717871e-12) triclinic box = (-4.537318e-06 -4.4552449e-06 -4.5395176e-06) to (7.1816979 7.1816978 7.1816979) with tilt (3.7709422e-13 2.666213e-08 -1.717871e-12) triclinic box = (-4.537318e-06 -4.4552449e-06 -4.5395176e-06) to (7.1816979 7.1816978 7.1816979) with tilt (3.7709422e-13 2.6668806e-08 -1.717871e-12) triclinic box = (-4.537318e-06 -4.4552449e-06 -4.5395176e-06) to (7.1816979 7.1816978 7.1816979) with tilt (3.7709422e-13 2.6668806e-08 -1.7183011e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18080423 estimated absolute RMS force accuracy = 1.5618665e-05 estimated relative force accuracy = 1.0846562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.028654801 -12.081251 409866.91 347259.32 410325.91 0.0015499558 5454.761 -0.00013029045 -12.081251 409866.91 347259.32 410325.91 0.0015499558 5454.761 -0.00013029045 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24196 ave 24196 max 24196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24196 Ave neighs/atom = 1209.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5384538e-06 -4.4552449e-06 -4.5395176e-06) to (7.1834956 7.1816978 7.1816979) with tilt (3.7709422e-13 2.6668806e-08 -1.7183011e-12) triclinic box = (-4.5384538e-06 -4.4563601e-06 -4.5395176e-06) to (7.1834956 7.1834955 7.1816979) with tilt (3.7709422e-13 2.6668806e-08 -1.7183011e-12) triclinic box = (-4.5384538e-06 -4.4563601e-06 -4.5406539e-06) to (7.1834956 7.1834955 7.1834956) with tilt (3.7709422e-13 2.6668806e-08 -1.7183011e-12) triclinic box = (-4.5384538e-06 -4.4563601e-06 -4.5406539e-06) to (7.1834956 7.1834955 7.1834956) with tilt (3.7718861e-13 2.6668806e-08 -1.7183011e-12) triclinic box = (-4.5384538e-06 -4.4563601e-06 -4.5406539e-06) to (7.1834956 7.1834955 7.1834956) with tilt (3.7718861e-13 2.6675481e-08 -1.7183011e-12) triclinic box = (-4.5384538e-06 -4.4563601e-06 -4.5406539e-06) to (7.1834956 7.1834955 7.1834956) with tilt (3.7718861e-13 2.6675481e-08 -1.7187312e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18080163 estimated absolute RMS force accuracy = 1.5617785e-05 estimated relative force accuracy = 1.0845952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.023253009 -12.080143 408903.35 346371.7 409361.19 0.019895454 5498.9519 -0.010101433 -12.080143 408903.35 346371.7 409361.19 0.019895454 5498.9519 -0.010101433 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24188 ave 24188 max 24188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24188 Ave neighs/atom = 1209.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5395895e-06 -4.4563601e-06 -4.5406539e-06) to (7.1852933 7.1834955 7.1834956) with tilt (3.7718861e-13 2.6675481e-08 -1.7187312e-12) triclinic box = (-4.5395895e-06 -4.4574753e-06 -4.5406539e-06) to (7.1852933 7.1852932 7.1834956) with tilt (3.7718861e-13 2.6675481e-08 -1.7187312e-12) triclinic box = (-4.5395895e-06 -4.4574753e-06 -4.5417902e-06) to (7.1852933 7.1852932 7.1852933) with tilt (3.7718861e-13 2.6675481e-08 -1.7187312e-12) triclinic box = (-4.5395895e-06 -4.4574753e-06 -4.5417902e-06) to (7.1852933 7.1852932 7.1852933) with tilt (3.7728301e-13 2.6675481e-08 -1.7187312e-12) triclinic box = (-4.5395895e-06 -4.4574753e-06 -4.5417902e-06) to (7.1852933 7.1852932 7.1852933) with tilt (3.7728301e-13 2.6682157e-08 -1.7187312e-12) triclinic box = (-4.5395895e-06 -4.4574753e-06 -4.5417902e-06) to (7.1852933 7.1852932 7.1852933) with tilt (3.7728301e-13 2.6682157e-08 -1.7191613e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079904 estimated absolute RMS force accuracy = 1.5616907e-05 estimated relative force accuracy = 1.0845342e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.017861933 -12.079026 407942.78 345485.97 408399.49 0.0041399197 5542.8223 0.0062119511 -12.079026 407942.78 345485.97 408399.49 0.0041399197 5542.8223 0.0062119511 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24172 ave 24172 max 24172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24172 Ave neighs/atom = 1208.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5407253e-06 -4.4574753e-06 -4.5417902e-06) to (7.1870909 7.1852932 7.1852933) with tilt (3.7728301e-13 2.6682157e-08 -1.7191613e-12) triclinic box = (-4.5407253e-06 -4.4585906e-06 -4.5417902e-06) to (7.1870909 7.1870909 7.1852933) with tilt (3.7728301e-13 2.6682157e-08 -1.7191613e-12) triclinic box = (-4.5407253e-06 -4.4585906e-06 -4.5429265e-06) to (7.1870909 7.1870909 7.1870909) with tilt (3.7728301e-13 2.6682157e-08 -1.7191613e-12) triclinic box = (-4.5407253e-06 -4.4585906e-06 -4.5429265e-06) to (7.1870909 7.1870909 7.1870909) with tilt (3.773774e-13 2.6682157e-08 -1.7191613e-12) triclinic box = (-4.5407253e-06 -4.4585906e-06 -4.5429265e-06) to (7.1870909 7.1870909 7.1870909) with tilt (3.773774e-13 2.6688832e-08 -1.7191613e-12) triclinic box = (-4.5407253e-06 -4.4585906e-06 -4.5429265e-06) to (7.1870909 7.1870909 7.1870909) with tilt (3.773774e-13 2.6688832e-08 -1.7195914e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079644 estimated absolute RMS force accuracy = 1.5616029e-05 estimated relative force accuracy = 1.0844732e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.012487929 -12.077904 406983.61 344602.21 407439.46 0.016155674 5586.4968 -0.0014519635 -12.077904 406983.61 344602.21 407439.46 0.016155674 5586.4968 -0.0014519635 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24156 ave 24156 max 24156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24156 Ave neighs/atom = 1207.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.541861e-06 -4.4585906e-06 -4.5429265e-06) to (7.1888886 7.1870909 7.1870909) with tilt (3.773774e-13 2.6688832e-08 -1.7195914e-12) triclinic box = (-4.541861e-06 -4.4597058e-06 -4.5429265e-06) to (7.1888886 7.1888885 7.1870909) with tilt (3.773774e-13 2.6688832e-08 -1.7195914e-12) triclinic box = (-4.541861e-06 -4.4597058e-06 -4.5440628e-06) to (7.1888886 7.1888885 7.1888886) with tilt (3.773774e-13 2.6688832e-08 -1.7195914e-12) triclinic box = (-4.541861e-06 -4.4597058e-06 -4.5440628e-06) to (7.1888886 7.1888885 7.1888886) with tilt (3.7747179e-13 2.6688832e-08 -1.7195914e-12) triclinic box = (-4.541861e-06 -4.4597058e-06 -4.5440628e-06) to (7.1888886 7.1888885 7.1888886) with tilt (3.7747179e-13 2.6695508e-08 -1.7195914e-12) triclinic box = (-4.541861e-06 -4.4597058e-06 -4.5440628e-06) to (7.1888886 7.1888885 7.1888886) with tilt (3.7747179e-13 2.6695508e-08 -1.7200215e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079385 estimated absolute RMS force accuracy = 1.5615153e-05 estimated relative force accuracy = 1.0844123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.0071362428 -12.076795 406025.76 343720.77 406480.01 -0.018441697 5630.0849 0.0025436817 -12.076795 406025.76 343720.77 406480.01 -0.018441697 5630.0849 0.0025436817 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24148 ave 24148 max 24148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24148 Ave neighs/atom = 1207.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5429968e-06 -4.4597058e-06 -4.5440628e-06) to (7.1906863 7.1888885 7.1888886) with tilt (3.7747179e-13 2.6695508e-08 -1.7200215e-12) triclinic box = (-4.5429968e-06 -4.460821e-06 -4.5440628e-06) to (7.1906863 7.1906862 7.1888886) with tilt (3.7747179e-13 2.6695508e-08 -1.7200215e-12) triclinic box = (-4.5429968e-06 -4.460821e-06 -4.5451991e-06) to (7.1906863 7.1906862 7.1906863) with tilt (3.7747179e-13 2.6695508e-08 -1.7200215e-12) triclinic box = (-4.5429968e-06 -4.460821e-06 -4.5451991e-06) to (7.1906863 7.1906862 7.1906863) with tilt (3.7756618e-13 2.6695508e-08 -1.7200215e-12) triclinic box = (-4.5429968e-06 -4.460821e-06 -4.5451991e-06) to (7.1906863 7.1906862 7.1906863) with tilt (3.7756618e-13 2.6702183e-08 -1.7200215e-12) triclinic box = (-4.5429968e-06 -4.460821e-06 -4.5451991e-06) to (7.1906863 7.1906862 7.1906863) with tilt (3.7756618e-13 2.6702183e-08 -1.7204516e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079126 estimated absolute RMS force accuracy = 1.5614277e-05 estimated relative force accuracy = 1.0843515e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.0031884988 -12.075679 405069.82 342838.47 405523.91 -0.009044771 5673.2815 0.016176533 -12.075679 405069.82 342838.47 405523.91 -0.009044771 5673.2815 0.016176533 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24132 ave 24132 max 24132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24132 Ave neighs/atom = 1206.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5441325e-06 -4.460821e-06 -4.5451991e-06) to (7.192484 7.1906862 7.1906863) with tilt (3.7756618e-13 2.6702183e-08 -1.7204516e-12) triclinic box = (-4.5441325e-06 -4.4619362e-06 -4.5451991e-06) to (7.192484 7.1924839 7.1906863) with tilt (3.7756618e-13 2.6702183e-08 -1.7204516e-12) triclinic box = (-4.5441325e-06 -4.4619362e-06 -4.5463354e-06) to (7.192484 7.1924839 7.192484) with tilt (3.7756618e-13 2.6702183e-08 -1.7204516e-12) triclinic box = (-4.5441325e-06 -4.4619362e-06 -4.5463354e-06) to (7.192484 7.1924839 7.192484) with tilt (3.7766057e-13 2.6702183e-08 -1.7204516e-12) triclinic box = (-4.5441325e-06 -4.4619362e-06 -4.5463354e-06) to (7.192484 7.1924839 7.192484) with tilt (3.7766057e-13 2.6708859e-08 -1.7204516e-12) triclinic box = (-4.5441325e-06 -4.4619362e-06 -4.5463354e-06) to (7.192484 7.1924839 7.192484) with tilt (3.7766057e-13 2.6708859e-08 -1.7208818e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18078866 estimated absolute RMS force accuracy = 1.5613401e-05 estimated relative force accuracy = 1.0842907e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.0048623836 -12.07455 404117.68 341960.15 404570.24 -0.0065874668 5716.7363 0.011056922 -12.07455 404117.68 341960.15 404570.24 -0.0065874668 5716.7363 0.011056922 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 1205 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5452683e-06 -4.4619362e-06 -4.5463354e-06) to (7.1942816 7.1924839 7.192484) with tilt (3.7766057e-13 2.6708859e-08 -1.7208818e-12) triclinic box = (-4.5452683e-06 -4.4630514e-06 -4.5463354e-06) to (7.1942816 7.1942815 7.192484) with tilt (3.7766057e-13 2.6708859e-08 -1.7208818e-12) triclinic box = (-4.5452683e-06 -4.4630514e-06 -4.5474717e-06) to (7.1942816 7.1942815 7.1942816) with tilt (3.7766057e-13 2.6708859e-08 -1.7208818e-12) triclinic box = (-4.5452683e-06 -4.4630514e-06 -4.5474717e-06) to (7.1942816 7.1942815 7.1942816) with tilt (3.7775496e-13 2.6708859e-08 -1.7208818e-12) triclinic box = (-4.5452683e-06 -4.4630514e-06 -4.5474717e-06) to (7.1942816 7.1942815 7.1942816) with tilt (3.7775496e-13 2.6715534e-08 -1.7208818e-12) triclinic box = (-4.5452683e-06 -4.4630514e-06 -4.5474717e-06) to (7.1942816 7.1942815 7.1942816) with tilt (3.7775496e-13 2.6715534e-08 -1.7213119e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18078607 estimated absolute RMS force accuracy = 1.5612527e-05 estimated relative force accuracy = 1.08423e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.010220449 -12.073426 403167.54 341085.76 403618.16 -0.0042194878 5760.395 0.0051948917 -12.073426 403167.54 341085.76 403618.16 -0.0042194878 5760.395 0.0051948917 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 1204.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.546404e-06 -4.4630514e-06 -4.5474717e-06) to (7.1960793 7.1942815 7.1942816) with tilt (3.7775496e-13 2.6715534e-08 -1.7213119e-12) triclinic box = (-4.546404e-06 -4.4641666e-06 -4.5474717e-06) to (7.1960793 7.1960792 7.1942816) with tilt (3.7775496e-13 2.6715534e-08 -1.7213119e-12) triclinic box = (-4.546404e-06 -4.4641666e-06 -4.548608e-06) to (7.1960793 7.1960792 7.1960793) with tilt (3.7775496e-13 2.6715534e-08 -1.7213119e-12) triclinic box = (-4.546404e-06 -4.4641666e-06 -4.548608e-06) to (7.1960793 7.1960792 7.1960793) with tilt (3.7784935e-13 2.6715534e-08 -1.7213119e-12) triclinic box = (-4.546404e-06 -4.4641666e-06 -4.548608e-06) to (7.1960793 7.1960792 7.1960793) with tilt (3.7784935e-13 2.672221e-08 -1.7213119e-12) triclinic box = (-4.546404e-06 -4.4641666e-06 -4.548608e-06) to (7.1960793 7.1960792 7.1960793) with tilt (3.7784935e-13 2.672221e-08 -1.721742e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18078348 estimated absolute RMS force accuracy = 1.5611654e-05 estimated relative force accuracy = 1.0841693e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.015551199 -12.072304 402218.5 340212.56 402668.52 0.0068056718 5803.4369 0.0015084376 -12.072304 402218.5 340212.56 402668.52 0.0068056718 5803.4369 0.0015084376 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 1203 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5475398e-06 -4.4641666e-06 -4.548608e-06) to (7.197877 7.1960792 7.1960793) with tilt (3.7784935e-13 2.672221e-08 -1.721742e-12) triclinic box = (-4.5475398e-06 -4.4652818e-06 -4.548608e-06) to (7.197877 7.1978769 7.1960793) with tilt (3.7784935e-13 2.672221e-08 -1.721742e-12) triclinic box = (-4.5475398e-06 -4.4652818e-06 -4.5497443e-06) to (7.197877 7.1978769 7.197877) with tilt (3.7784935e-13 2.672221e-08 -1.721742e-12) triclinic box = (-4.5475398e-06 -4.4652818e-06 -4.5497443e-06) to (7.197877 7.1978769 7.197877) with tilt (3.7794375e-13 2.672221e-08 -1.721742e-12) triclinic box = (-4.5475398e-06 -4.4652818e-06 -4.5497443e-06) to (7.197877 7.1978769 7.197877) with tilt (3.7794375e-13 2.6728886e-08 -1.721742e-12) triclinic box = (-4.5475398e-06 -4.4652818e-06 -4.5497443e-06) to (7.197877 7.1978769 7.197877) with tilt (3.7794375e-13 2.6728886e-08 -1.7221721e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18078089 estimated absolute RMS force accuracy = 1.5610781e-05 estimated relative force accuracy = 1.0841087e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.020881124 -12.071175 401271.95 339341.18 401720.94 -0.0022623546 5846.4544 -0.027377092 -12.071175 401271.95 339341.18 401720.94 -0.0022623546 5846.4544 -0.027377092 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 1201.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5486755e-06 -4.4652818e-06 -4.5497443e-06) to (7.1996746 7.1978769 7.197877) with tilt (3.7794375e-13 2.6728886e-08 -1.7221721e-12) triclinic box = (-4.5486755e-06 -4.466397e-06 -4.5497443e-06) to (7.1996746 7.1996746 7.197877) with tilt (3.7794375e-13 2.6728886e-08 -1.7221721e-12) triclinic box = (-4.5486755e-06 -4.466397e-06 -4.5508806e-06) to (7.1996746 7.1996746 7.1996746) with tilt (3.7794375e-13 2.6728886e-08 -1.7221721e-12) triclinic box = (-4.5486755e-06 -4.466397e-06 -4.5508806e-06) to (7.1996746 7.1996746 7.1996746) with tilt (3.7803814e-13 2.6728886e-08 -1.7221721e-12) triclinic box = (-4.5486755e-06 -4.466397e-06 -4.5508806e-06) to (7.1996746 7.1996746 7.1996746) with tilt (3.7803814e-13 2.6735561e-08 -1.7221721e-12) triclinic box = (-4.5486755e-06 -4.466397e-06 -4.5508806e-06) to (7.1996746 7.1996746 7.1996746) with tilt (3.7803814e-13 2.6735561e-08 -1.7226022e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807783 estimated absolute RMS force accuracy = 1.5609909e-05 estimated relative force accuracy = 1.0840482e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.026190642 -12.070037 400328.44 338472.4 400775.9 0.002811618 5889.4353 0.010388582 -12.070037 400328.44 338472.4 400775.9 0.002811618 5889.4353 0.010388582 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 1201.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5498113e-06 -4.466397e-06 -4.5508806e-06) to (7.2014723 7.1996746 7.1996746) with tilt (3.7803814e-13 2.6735561e-08 -1.7226022e-12) triclinic box = (-4.5498113e-06 -4.4675122e-06 -4.5508806e-06) to (7.2014723 7.2014722 7.1996746) with tilt (3.7803814e-13 2.6735561e-08 -1.7226022e-12) triclinic box = (-4.5498113e-06 -4.4675122e-06 -4.5520169e-06) to (7.2014723 7.2014722 7.2014723) with tilt (3.7803814e-13 2.6735561e-08 -1.7226022e-12) triclinic box = (-4.5498113e-06 -4.4675122e-06 -4.5520169e-06) to (7.2014723 7.2014722 7.2014723) with tilt (3.7813253e-13 2.6735561e-08 -1.7226022e-12) triclinic box = (-4.5498113e-06 -4.4675122e-06 -4.5520169e-06) to (7.2014723 7.2014722 7.2014723) with tilt (3.7813253e-13 2.6742237e-08 -1.7226022e-12) triclinic box = (-4.5498113e-06 -4.4675122e-06 -4.5520169e-06) to (7.2014723 7.2014722 7.2014723) with tilt (3.7813253e-13 2.6742237e-08 -1.7230323e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18077571 estimated absolute RMS force accuracy = 1.5609038e-05 estimated relative force accuracy = 1.0839877e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.031483626 -12.068906 399387.3 337605.33 399833.76 -0.015211998 5932.2296 0.021329198 -12.068906 399387.3 337605.33 399833.76 -0.015211998 5932.2296 0.021329198 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 1199.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.550947e-06 -4.4675122e-06 -4.5520169e-06) to (7.20327 7.2014722 7.2014723) with tilt (3.7813253e-13 2.6742237e-08 -1.7230323e-12) triclinic box = (-4.550947e-06 -4.4686274e-06 -4.5520169e-06) to (7.20327 7.2032699 7.2014723) with tilt (3.7813253e-13 2.6742237e-08 -1.7230323e-12) triclinic box = (-4.550947e-06 -4.4686274e-06 -4.5531532e-06) to (7.20327 7.2032699 7.20327) with tilt (3.7813253e-13 2.6742237e-08 -1.7230323e-12) triclinic box = (-4.550947e-06 -4.4686274e-06 -4.5531532e-06) to (7.20327 7.2032699 7.20327) with tilt (3.7822692e-13 2.6742237e-08 -1.7230323e-12) triclinic box = (-4.550947e-06 -4.4686274e-06 -4.5531532e-06) to (7.20327 7.2032699 7.20327) with tilt (3.7822692e-13 2.6748912e-08 -1.7230323e-12) triclinic box = (-4.550947e-06 -4.4686274e-06 -4.5531532e-06) to (7.20327 7.2032699 7.20327) with tilt (3.7822692e-13 2.6748912e-08 -1.7234624e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18077312 estimated absolute RMS force accuracy = 1.5608168e-05 estimated relative force accuracy = 1.0839273e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.03676917 -12.067774 398446.66 336741.22 398891.95 0.0012587177 5974.8247 -0.003569956 -12.067774 398446.66 336741.22 398891.95 0.0012587177 5974.8247 -0.003569956 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 1198.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5520828e-06 -4.4686274e-06 -4.5531532e-06) to (7.2050677 7.2032699 7.20327) with tilt (3.7822692e-13 2.6748912e-08 -1.7234624e-12) triclinic box = (-4.5520828e-06 -4.4697426e-06 -4.5531532e-06) to (7.2050677 7.2050676 7.20327) with tilt (3.7822692e-13 2.6748912e-08 -1.7234624e-12) triclinic box = (-4.5520828e-06 -4.4697426e-06 -4.5542895e-06) to (7.2050677 7.2050676 7.2050677) with tilt (3.7822692e-13 2.6748912e-08 -1.7234624e-12) triclinic box = (-4.5520828e-06 -4.4697426e-06 -4.5542895e-06) to (7.2050677 7.2050676 7.2050677) with tilt (3.7832131e-13 2.6748912e-08 -1.7234624e-12) triclinic box = (-4.5520828e-06 -4.4697426e-06 -4.5542895e-06) to (7.2050677 7.2050676 7.2050677) with tilt (3.7832131e-13 2.6755588e-08 -1.7234624e-12) triclinic box = (-4.5520828e-06 -4.4697426e-06 -4.5542895e-06) to (7.2050677 7.2050676 7.2050677) with tilt (3.7832131e-13 2.6755588e-08 -1.7238925e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18077053 estimated absolute RMS force accuracy = 1.5607299e-05 estimated relative force accuracy = 1.0838669e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.042040186 -12.066634 397508.69 335874.55 397952.78 0.020401417 6017.1265 -0.0051343305 -12.066634 397508.69 335874.55 397952.78 0.020401417 6017.1265 -0.0051343305 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 1198 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5532185e-06 -4.4697426e-06 -4.5542895e-06) to (7.2068653 7.2050676 7.2050677) with tilt (3.7832131e-13 2.6755588e-08 -1.7238925e-12) triclinic box = (-4.5532185e-06 -4.4708578e-06 -4.5542895e-06) to (7.2068653 7.2068652 7.2050677) with tilt (3.7832131e-13 2.6755588e-08 -1.7238925e-12) triclinic box = (-4.5532185e-06 -4.4708578e-06 -4.5554258e-06) to (7.2068653 7.2068652 7.2068653) with tilt (3.7832131e-13 2.6755588e-08 -1.7238925e-12) triclinic box = (-4.5532185e-06 -4.4708578e-06 -4.5554258e-06) to (7.2068653 7.2068652 7.2068653) with tilt (3.784157e-13 2.6755588e-08 -1.7238925e-12) triclinic box = (-4.5532185e-06 -4.4708578e-06 -4.5554258e-06) to (7.2068653 7.2068652 7.2068653) with tilt (3.784157e-13 2.6762263e-08 -1.7238925e-12) triclinic box = (-4.5532185e-06 -4.4708578e-06 -4.5554258e-06) to (7.2068653 7.2068652 7.2068653) with tilt (3.784157e-13 2.6762263e-08 -1.7243227e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18076795 estimated absolute RMS force accuracy = 1.560643e-05 estimated relative force accuracy = 1.0838066e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.047290158 -12.065499 396572.83 335012.89 397015.68 -0.0076313221 6059.7109 -0.0023301207 -12.065499 396572.83 335012.89 397015.68 -0.0076313221 6059.7109 -0.0023301207 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 1195.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5543543e-06 -4.4708578e-06 -4.5554258e-06) to (7.208663 7.2068652 7.2068653) with tilt (3.784157e-13 2.6762263e-08 -1.7243227e-12) triclinic box = (-4.5543543e-06 -4.471973e-06 -4.5554258e-06) to (7.208663 7.2086629 7.2068653) with tilt (3.784157e-13 2.6762263e-08 -1.7243227e-12) triclinic box = (-4.5543543e-06 -4.471973e-06 -4.5565621e-06) to (7.208663 7.2086629 7.208663) with tilt (3.784157e-13 2.6762263e-08 -1.7243227e-12) triclinic box = (-4.5543543e-06 -4.471973e-06 -4.5565621e-06) to (7.208663 7.2086629 7.208663) with tilt (3.785101e-13 2.6762263e-08 -1.7243227e-12) triclinic box = (-4.5543543e-06 -4.471973e-06 -4.5565621e-06) to (7.208663 7.2086629 7.208663) with tilt (3.785101e-13 2.6768939e-08 -1.7243227e-12) triclinic box = (-4.5543543e-06 -4.471973e-06 -4.5565621e-06) to (7.208663 7.2086629 7.208663) with tilt (3.785101e-13 2.6768939e-08 -1.7247528e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18076536 estimated absolute RMS force accuracy = 1.5605562e-05 estimated relative force accuracy = 1.0837463e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.052530144 -12.064356 395638.82 334153.88 396080.71 -0.0061650267 6101.9124 0.011087425 -12.064356 395638.82 334153.88 396080.71 -0.0061650267 6101.9124 0.011087425 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 1193.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.55549e-06 -4.471973e-06 -4.5565621e-06) to (7.2104607 7.2086629 7.208663) with tilt (3.785101e-13 2.6768939e-08 -1.7247528e-12) triclinic box = (-4.55549e-06 -4.4730882e-06 -4.5565621e-06) to (7.2104607 7.2104606 7.208663) with tilt (3.785101e-13 2.6768939e-08 -1.7247528e-12) triclinic box = (-4.55549e-06 -4.4730882e-06 -4.5576984e-06) to (7.2104607 7.2104606 7.2104607) with tilt (3.785101e-13 2.6768939e-08 -1.7247528e-12) triclinic box = (-4.55549e-06 -4.4730882e-06 -4.5576984e-06) to (7.2104607 7.2104606 7.2104607) with tilt (3.7860449e-13 2.6768939e-08 -1.7247528e-12) triclinic box = (-4.55549e-06 -4.4730882e-06 -4.5576984e-06) to (7.2104607 7.2104606 7.2104607) with tilt (3.7860449e-13 2.6775614e-08 -1.7247528e-12) triclinic box = (-4.55549e-06 -4.4730882e-06 -4.5576984e-06) to (7.2104607 7.2104606 7.2104607) with tilt (3.7860449e-13 2.6775614e-08 -1.7251829e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18076277 estimated absolute RMS force accuracy = 1.5604695e-05 estimated relative force accuracy = 1.0836861e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.057758268 -12.06322 394705.26 333295.48 395146.82 0.0005007366 6143.805 0.011867921 -12.06322 394705.26 333295.48 395146.82 0.0005007366 6143.805 0.011867921 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23860 ave 23860 max 23860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23860 Ave neighs/atom = 1193 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5566258e-06 -4.4730882e-06 -4.5576984e-06) to (7.2122583 7.2104606 7.2104607) with tilt (3.7860449e-13 2.6775614e-08 -1.7251829e-12) triclinic box = (-4.5566258e-06 -4.4742034e-06 -4.5576984e-06) to (7.2122583 7.2122583 7.2104607) with tilt (3.7860449e-13 2.6775614e-08 -1.7251829e-12) triclinic box = (-4.5566258e-06 -4.4742034e-06 -4.5588347e-06) to (7.2122583 7.2122583 7.2122583) with tilt (3.7860449e-13 2.6775614e-08 -1.7251829e-12) triclinic box = (-4.5566258e-06 -4.4742034e-06 -4.5588347e-06) to (7.2122583 7.2122583 7.2122583) with tilt (3.7869888e-13 2.6775614e-08 -1.7251829e-12) triclinic box = (-4.5566258e-06 -4.4742034e-06 -4.5588347e-06) to (7.2122583 7.2122583 7.2122583) with tilt (3.7869888e-13 2.678229e-08 -1.7251829e-12) triclinic box = (-4.5566258e-06 -4.4742034e-06 -4.5588347e-06) to (7.2122583 7.2122583 7.2122583) with tilt (3.7869888e-13 2.678229e-08 -1.725613e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18076019 estimated absolute RMS force accuracy = 1.5603829e-05 estimated relative force accuracy = 1.083626e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.062966769 -12.062068 393776.06 332440.17 394215.79 -0.016075163 6186.016 0.0030666646 -12.062068 393776.06 332440.17 394215.79 -0.016075163 6186.016 0.0030666646 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23820 ave 23820 max 23820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23820 Ave neighs/atom = 1191 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5577615e-06 -4.4742034e-06 -4.5588347e-06) to (7.214056 7.2122583 7.2122583) with tilt (3.7869888e-13 2.678229e-08 -1.725613e-12) triclinic box = (-4.5577615e-06 -4.4753186e-06 -4.5588347e-06) to (7.214056 7.2140559 7.2122583) with tilt (3.7869888e-13 2.678229e-08 -1.725613e-12) triclinic box = (-4.5577615e-06 -4.4753186e-06 -4.559971e-06) to (7.214056 7.2140559 7.214056) with tilt (3.7869888e-13 2.678229e-08 -1.725613e-12) triclinic box = (-4.5577615e-06 -4.4753186e-06 -4.559971e-06) to (7.214056 7.2140559 7.214056) with tilt (3.7879327e-13 2.678229e-08 -1.725613e-12) triclinic box = (-4.5577615e-06 -4.4753186e-06 -4.559971e-06) to (7.214056 7.2140559 7.214056) with tilt (3.7879327e-13 2.6788965e-08 -1.725613e-12) triclinic box = (-4.5577615e-06 -4.4753186e-06 -4.559971e-06) to (7.214056 7.2140559 7.214056) with tilt (3.7879327e-13 2.6788965e-08 -1.7260431e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807576 estimated absolute RMS force accuracy = 1.5602964e-05 estimated relative force accuracy = 1.0835659e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.068162685 -12.060924 392847.24 331586.9 393286.95 -0.0051620095 6227.7055 0.0088342886 -12.060924 392847.24 331586.9 393286.95 -0.0051620095 6227.7055 0.0088342886 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23812 ave 23812 max 23812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23812 Ave neighs/atom = 1190.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5588973e-06 -4.4753186e-06 -4.559971e-06) to (7.2158537 7.2140559 7.214056) with tilt (3.7879327e-13 2.6788965e-08 -1.7260431e-12) triclinic box = (-4.5588973e-06 -4.4764338e-06 -4.559971e-06) to (7.2158537 7.2158536 7.214056) with tilt (3.7879327e-13 2.6788965e-08 -1.7260431e-12) triclinic box = (-4.5588973e-06 -4.4764338e-06 -4.5611073e-06) to (7.2158537 7.2158536 7.2158537) with tilt (3.7879327e-13 2.6788965e-08 -1.7260431e-12) triclinic box = (-4.5588973e-06 -4.4764338e-06 -4.5611073e-06) to (7.2158537 7.2158536 7.2158537) with tilt (3.7888766e-13 2.6788965e-08 -1.7260431e-12) triclinic box = (-4.5588973e-06 -4.4764338e-06 -4.5611073e-06) to (7.2158537 7.2158536 7.2158537) with tilt (3.7888766e-13 2.6795641e-08 -1.7260431e-12) triclinic box = (-4.5588973e-06 -4.4764338e-06 -4.5611073e-06) to (7.2158537 7.2158536 7.2158537) with tilt (3.7888766e-13 2.6795641e-08 -1.7264732e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18075502 estimated absolute RMS force accuracy = 1.56021e-05 estimated relative force accuracy = 1.0835058e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.073345397 -12.059778 391922.34 330735.04 392359.62 0.010611135 6269.1108 0.014214313 -12.059778 391922.34 330735.04 392359.62 0.010611135 6269.1108 0.014214313 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23784 ave 23784 max 23784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23784 Ave neighs/atom = 1189.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.560033e-06 -4.4764338e-06 -4.5611073e-06) to (7.2176514 7.2158536 7.2158537) with tilt (3.7888766e-13 2.6795641e-08 -1.7264732e-12) triclinic box = (-4.560033e-06 -4.477549e-06 -4.5611073e-06) to (7.2176514 7.2176513 7.2158537) with tilt (3.7888766e-13 2.6795641e-08 -1.7264732e-12) triclinic box = (-4.560033e-06 -4.477549e-06 -4.5622436e-06) to (7.2176514 7.2176513 7.2176514) with tilt (3.7888766e-13 2.6795641e-08 -1.7264732e-12) triclinic box = (-4.560033e-06 -4.477549e-06 -4.5622436e-06) to (7.2176514 7.2176513 7.2176514) with tilt (3.7898205e-13 2.6795641e-08 -1.7264732e-12) triclinic box = (-4.560033e-06 -4.477549e-06 -4.5622436e-06) to (7.2176514 7.2176513 7.2176514) with tilt (3.7898205e-13 2.6802317e-08 -1.7264732e-12) triclinic box = (-4.560033e-06 -4.477549e-06 -4.5622436e-06) to (7.2176514 7.2176513 7.2176514) with tilt (3.7898205e-13 2.6802317e-08 -1.7269033e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18075243 estimated absolute RMS force accuracy = 1.5601236e-05 estimated relative force accuracy = 1.0834459e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.078513444 -12.058622 390998.09 329885.16 391433.8 0.0059669302 6310.7879 0.010222887 -12.058622 390998.09 329885.16 391433.8 0.0059669302 6310.7879 0.010222887 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23780 ave 23780 max 23780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23780 Ave neighs/atom = 1189 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5611688e-06 -4.477549e-06 -4.5622436e-06) to (7.219449 7.2176513 7.2176514) with tilt (3.7898205e-13 2.6802317e-08 -1.7269033e-12) triclinic box = (-4.5611688e-06 -4.4786642e-06 -4.5622436e-06) to (7.219449 7.2194489 7.2176514) with tilt (3.7898205e-13 2.6802317e-08 -1.7269033e-12) triclinic box = (-4.5611688e-06 -4.4786642e-06 -4.5633799e-06) to (7.219449 7.2194489 7.219449) with tilt (3.7898205e-13 2.6802317e-08 -1.7269033e-12) triclinic box = (-4.5611688e-06 -4.4786642e-06 -4.5633799e-06) to (7.219449 7.2194489 7.219449) with tilt (3.7907645e-13 2.6802317e-08 -1.7269033e-12) triclinic box = (-4.5611688e-06 -4.4786642e-06 -4.5633799e-06) to (7.219449 7.2194489 7.219449) with tilt (3.7907645e-13 2.6808992e-08 -1.7269033e-12) triclinic box = (-4.5611688e-06 -4.4786642e-06 -4.5633799e-06) to (7.219449 7.2194489 7.219449) with tilt (3.7907645e-13 2.6808992e-08 -1.7273334e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18074985 estimated absolute RMS force accuracy = 1.5600373e-05 estimated relative force accuracy = 1.083386e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.083673446 -12.057477 390075.66 329037.26 390510.64 0.0053033618 6352.1406 -0.0018390991 -12.057477 390075.66 329037.26 390510.64 0.0053033618 6352.1406 -0.0018390991 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23776 ave 23776 max 23776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23776 Ave neighs/atom = 1188.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5623045e-06 -4.4786642e-06 -4.5633799e-06) to (7.2212467 7.2194489 7.219449) with tilt (3.7907645e-13 2.6808992e-08 -1.7273334e-12) triclinic box = (-4.5623045e-06 -4.4797794e-06 -4.5633799e-06) to (7.2212467 7.2212466 7.219449) with tilt (3.7907645e-13 2.6808992e-08 -1.7273334e-12) triclinic box = (-4.5623045e-06 -4.4797794e-06 -4.5645162e-06) to (7.2212467 7.2212466 7.2212467) with tilt (3.7907645e-13 2.6808992e-08 -1.7273334e-12) triclinic box = (-4.5623045e-06 -4.4797794e-06 -4.5645162e-06) to (7.2212467 7.2212466 7.2212467) with tilt (3.7917084e-13 2.6808992e-08 -1.7273334e-12) triclinic box = (-4.5623045e-06 -4.4797794e-06 -4.5645162e-06) to (7.2212467 7.2212466 7.2212467) with tilt (3.7917084e-13 2.6815668e-08 -1.7273334e-12) triclinic box = (-4.5623045e-06 -4.4797794e-06 -4.5645162e-06) to (7.2212467 7.2212466 7.2212467) with tilt (3.7917084e-13 2.6815668e-08 -1.7277636e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18074727 estimated absolute RMS force accuracy = 1.5599511e-05 estimated relative force accuracy = 1.0833261e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.088808061 -12.056316 389156.88 328191.96 389590.16 0.0052879799 6393.1704 0.0072070577 -12.056316 389156.88 328191.96 389590.16 0.0052879799 6393.1704 0.0072070577 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23712 ave 23712 max 23712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23712 Ave neighs/atom = 1185.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5634403e-06 -4.4797794e-06 -4.5645162e-06) to (7.2230444 7.2212466 7.2212467) with tilt (3.7917084e-13 2.6815668e-08 -1.7277636e-12) triclinic box = (-4.5634403e-06 -4.4808947e-06 -4.5645162e-06) to (7.2230444 7.2230443 7.2212467) with tilt (3.7917084e-13 2.6815668e-08 -1.7277636e-12) triclinic box = (-4.5634403e-06 -4.4808947e-06 -4.5656525e-06) to (7.2230444 7.2230443 7.2230444) with tilt (3.7917084e-13 2.6815668e-08 -1.7277636e-12) triclinic box = (-4.5634403e-06 -4.4808947e-06 -4.5656525e-06) to (7.2230444 7.2230443 7.2230444) with tilt (3.7926523e-13 2.6815668e-08 -1.7277636e-12) triclinic box = (-4.5634403e-06 -4.4808947e-06 -4.5656525e-06) to (7.2230444 7.2230443 7.2230444) with tilt (3.7926523e-13 2.6822343e-08 -1.7277636e-12) triclinic box = (-4.5634403e-06 -4.4808947e-06 -4.5656525e-06) to (7.2230444 7.2230443 7.2230444) with tilt (3.7926523e-13 2.6822343e-08 -1.7281937e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18074469 estimated absolute RMS force accuracy = 1.559865e-05 estimated relative force accuracy = 1.0832663e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.093939324 -12.055159 388238.54 327347.61 388671.75 0.0070048735 6434.3458 0.0087355143 -12.055159 388238.54 327347.61 388671.75 0.0070048735 6434.3458 0.0087355143 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23708 ave 23708 max 23708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23708 Ave neighs/atom = 1185.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.564576e-06 -4.4808947e-06 -4.5656525e-06) to (7.224842 7.2230443 7.2230444) with tilt (3.7926523e-13 2.6822343e-08 -1.7281937e-12) triclinic box = (-4.564576e-06 -4.4820099e-06 -4.5656525e-06) to (7.224842 7.224842 7.2230444) with tilt (3.7926523e-13 2.6822343e-08 -1.7281937e-12) triclinic box = (-4.564576e-06 -4.4820099e-06 -4.5667888e-06) to (7.224842 7.224842 7.224842) with tilt (3.7926523e-13 2.6822343e-08 -1.7281937e-12) triclinic box = (-4.564576e-06 -4.4820099e-06 -4.5667888e-06) to (7.224842 7.224842 7.224842) with tilt (3.7935962e-13 2.6822343e-08 -1.7281937e-12) triclinic box = (-4.564576e-06 -4.4820099e-06 -4.5667888e-06) to (7.224842 7.224842 7.224842) with tilt (3.7935962e-13 2.6829019e-08 -1.7281937e-12) triclinic box = (-4.564576e-06 -4.4820099e-06 -4.5667888e-06) to (7.224842 7.224842 7.224842) with tilt (3.7935962e-13 2.6829019e-08 -1.7286238e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807421 estimated absolute RMS force accuracy = 1.5597789e-05 estimated relative force accuracy = 1.0832065e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.099052993 -12.054007 387322.03 326505.56 387753.77 0.0028627625 6475.069 -0.00016545256 -12.054007 387322.03 326505.56 387753.77 0.0028627625 6475.069 -0.00016545256 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23692 ave 23692 max 23692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23692 Ave neighs/atom = 1184.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5657118e-06 -4.4820099e-06 -4.5667888e-06) to (7.2266397 7.224842 7.224842) with tilt (3.7935962e-13 2.6829019e-08 -1.7286238e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5667888e-06) to (7.2266397 7.2266396 7.224842) with tilt (3.7935962e-13 2.6829019e-08 -1.7286238e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7935962e-13 2.6829019e-08 -1.7286238e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6829019e-08 -1.7286238e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7286238e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073952 estimated absolute RMS force accuracy = 1.559693e-05 estimated relative force accuracy = 1.0831468e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3179 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0.10414492 -12.052838 386409.15 325665.92 386839.96 0.0011719839 6515.8383 0.0036652396 -12.052838 386409.15 325665.92 386839.96 0.0011719839 6515.8383 0.0036652396 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23644 ave 23644 max 23644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23644 Ave neighs/atom = 1182.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 366305.00816030130954 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073952 estimated absolute RMS force accuracy = 1.559693e-05 estimated relative force accuracy = 1.0831468e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3179 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3179 0 -12.052838 386409.15 325665.92 386839.96 0.0011719838 6515.8383 0.0036652391 -12.052838 386409.15 325665.92 386839.96 0.0011719838 6515.8383 0.0036652391 3180 0 -12.052838 386409.15 325665.92 386839.96 0.0011719836 6515.8383 0.0036652392 -12.052838 386409.15 325665.92 386839.96 0.0011719836 6515.8383 0.0036652392 Loop time of 0.015553 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.0528378813755 -12.0528378813755 -12.0528378813755 Force two-norm initial, final = 149.9143 149.9143 Force max component initial, final = 91.117479 91.117479 Final line search alpha, max atom move = 8.3731405e-12 7.6293945e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013356 | 0.013356 | 0.013356 | 0.0 | 85.88 Bond | 5.561e-06 | 5.561e-06 | 5.561e-06 | 0.0 | 0.04 Kspace | 8.9701e-05 | 8.9701e-05 | 8.9701e-05 | 0.0 | 0.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090004 | 0.00090004 | 0.00090004 | 0.0 | 5.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.434e-06 | 3.434e-06 | 3.434e-06 | 0.0 | 0.02 Other | | 0.001198 | | | 7.70 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23644 ave 23644 max 23644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23644 Ave neighs/atom = 1182.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073952 estimated absolute RMS force accuracy = 1.559693e-05 estimated relative force accuracy = 1.0831468e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3180 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3180 0.10414492 -12.052838 386398.7 325665.92 386813.86 0.00079445403 6511.5773 0.0013928571 -12.052838 386398.7 325665.92 386813.86 0.00079445403 6511.5773 0.0013928571 3220 0.0027332989 -12.053168 391183.14 326897.55 391588.67 0.0086125213 5703.3833 -0.007615808 -12.053168 391183.14 326897.55 391588.67 0.0086125213 5703.3833 -0.007615808 Loop time of 0.031164 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.0528378813755 -12.0531670162542 -12.0531676891232 Force two-norm initial, final = 0.42772486 0.0083468918 Force max component initial, final = 0.10414492 0.0027332989 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028782 | 0.028782 | 0.028782 | 0.0 | 92.36 Bond | 9.454e-06 | 9.454e-06 | 9.454e-06 | 0.0 | 0.03 Kspace | 0.00019616 | 0.00019616 | 0.00019616 | 0.0 | 0.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020009 | 0.0020009 | 0.0020009 | 0.0 | 6.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000175 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23644 ave 23644 max 23644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23644 Ave neighs/atom = 1182.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 79 =========================== Changing box ... triclinic box = (-4.5428832e-06 -4.4831251e-06 -4.5679251e-06) to (7.1905065 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5428832e-06 -4.4607094e-06 -4.5679251e-06) to (7.1905065 7.1905064 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5428832e-06 -4.4607094e-06 -4.5450855e-06) to (7.1905065 7.1905064 7.1905065) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5428832e-06 -4.4607094e-06 -4.5450855e-06) to (7.1905065 7.1905064 7.1905065) with tilt (3.7755674e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5428832e-06 -4.4607094e-06 -4.5450855e-06) to (7.1905065 7.1905064 7.1905065) with tilt (3.7755674e-13 2.6701516e-08 -1.7290539e-12) triclinic box = (-4.5428832e-06 -4.4607094e-06 -4.5450855e-06) to (7.1905065 7.1905064 7.1905065) with tilt (3.7755674e-13 2.6701516e-08 -1.7204086e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18079152 estimated absolute RMS force accuracy = 1.5614364e-05 estimated relative force accuracy = 1.0843576e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.11107389 -12.07547 410136.18 344208.16 410562.99 -0.01040039 4845.7556 0.0021987842 -12.07547 410136.18 344208.16 410562.99 -0.01040039 4845.7556 0.0021987842 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 1206.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5440246e-06 -4.4607094e-06 -4.5450855e-06) to (7.1923132 7.1905064 7.1905065) with tilt (3.7755674e-13 2.6701516e-08 -1.7204086e-12) triclinic box = (-4.5440246e-06 -4.4618302e-06 -4.5450855e-06) to (7.1923132 7.1923131 7.1905065) with tilt (3.7755674e-13 2.6701516e-08 -1.7204086e-12) triclinic box = (-4.5440246e-06 -4.4618302e-06 -4.5462275e-06) to (7.1923132 7.1923131 7.1923132) with tilt (3.7755674e-13 2.6701516e-08 -1.7204086e-12) triclinic box = (-4.5440246e-06 -4.4618302e-06 -4.5462275e-06) to (7.1923132 7.1923131 7.1923132) with tilt (3.776516e-13 2.6701516e-08 -1.7204086e-12) triclinic box = (-4.5440246e-06 -4.4618302e-06 -4.5462275e-06) to (7.1923132 7.1923131 7.1923132) with tilt (3.776516e-13 2.6708225e-08 -1.7204086e-12) triclinic box = (-4.5440246e-06 -4.4618302e-06 -4.5462275e-06) to (7.1923132 7.1923131 7.1923132) with tilt (3.776516e-13 2.6708225e-08 -1.7208409e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18078891 estimated absolute RMS force accuracy = 1.5613485e-05 estimated relative force accuracy = 1.0842965e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.10545278 -12.074374 409168.37 343322.87 409593.98 0.0023949823 4889.3534 0.010049764 -12.074374 409168.37 343322.87 409593.98 0.0023949823 4889.3534 0.010049764 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24116 ave 24116 max 24116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24116 Ave neighs/atom = 1205.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5451661e-06 -4.4618302e-06 -4.5462275e-06) to (7.1941198 7.1923131 7.1923132) with tilt (3.776516e-13 2.6708225e-08 -1.7208409e-12) triclinic box = (-4.5451661e-06 -4.462951e-06 -4.5462275e-06) to (7.1941198 7.1941198 7.1923132) with tilt (3.776516e-13 2.6708225e-08 -1.7208409e-12) triclinic box = (-4.5451661e-06 -4.462951e-06 -4.5473695e-06) to (7.1941198 7.1941198 7.1941198) with tilt (3.776516e-13 2.6708225e-08 -1.7208409e-12) triclinic box = (-4.5451661e-06 -4.462951e-06 -4.5473695e-06) to (7.1941198 7.1941198 7.1941198) with tilt (3.7774647e-13 2.6708225e-08 -1.7208409e-12) triclinic box = (-4.5451661e-06 -4.462951e-06 -4.5473695e-06) to (7.1941198 7.1941198 7.1941198) with tilt (3.7774647e-13 2.6714934e-08 -1.7208409e-12) triclinic box = (-4.5451661e-06 -4.462951e-06 -4.5473695e-06) to (7.1941198 7.1941198 7.1941198) with tilt (3.7774647e-13 2.6714934e-08 -1.7212732e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18078631 estimated absolute RMS force accuracy = 1.5612606e-05 estimated relative force accuracy = 1.0842355e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.099847488 -12.073274 408203.17 342440.69 408627.4 0.002615757 4933.6876 0.013982045 -12.073274 408203.17 342440.69 408627.4 0.002615757 4933.6876 0.013982045 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 1205 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5463075e-06 -4.462951e-06 -4.5473695e-06) to (7.1959265 7.1941198 7.1941198) with tilt (3.7774647e-13 2.6714934e-08 -1.7212732e-12) triclinic box = (-4.5463075e-06 -4.4640718e-06 -4.5473695e-06) to (7.1959265 7.1959264 7.1941198) with tilt (3.7774647e-13 2.6714934e-08 -1.7212732e-12) triclinic box = (-4.5463075e-06 -4.4640718e-06 -4.5485114e-06) to (7.1959265 7.1959264 7.1959265) with tilt (3.7774647e-13 2.6714934e-08 -1.7212732e-12) triclinic box = (-4.5463075e-06 -4.4640718e-06 -4.5485114e-06) to (7.1959265 7.1959264 7.1959265) with tilt (3.7784133e-13 2.6714934e-08 -1.7212732e-12) triclinic box = (-4.5463075e-06 -4.4640718e-06 -4.5485114e-06) to (7.1959265 7.1959264 7.1959265) with tilt (3.7784133e-13 2.6721643e-08 -1.7212732e-12) triclinic box = (-4.5463075e-06 -4.4640718e-06 -4.5485114e-06) to (7.1959265 7.1959264 7.1959265) with tilt (3.7784133e-13 2.6721643e-08 -1.7217054e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807837 estimated absolute RMS force accuracy = 1.5611728e-05 estimated relative force accuracy = 1.0841745e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.094257119 -12.07217 407239.72 341561.76 407663.3 -0.0033757401 4977.6113 -0.025340235 -12.07217 407239.72 341561.76 407663.3 -0.0033757401 4977.6113 -0.025340235 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 1203.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5474489e-06 -4.4640718e-06 -4.5485114e-06) to (7.1977332 7.1959264 7.1959265) with tilt (3.7784133e-13 2.6721643e-08 -1.7217054e-12) triclinic box = (-4.5474489e-06 -4.4651926e-06 -4.5485114e-06) to (7.1977332 7.1977331 7.1959265) with tilt (3.7784133e-13 2.6721643e-08 -1.7217054e-12) triclinic box = (-4.5474489e-06 -4.4651926e-06 -4.5496534e-06) to (7.1977332 7.1977331 7.1977332) with tilt (3.7784133e-13 2.6721643e-08 -1.7217054e-12) triclinic box = (-4.5474489e-06 -4.4651926e-06 -4.5496534e-06) to (7.1977332 7.1977331 7.1977332) with tilt (3.779362e-13 2.6721643e-08 -1.7217054e-12) triclinic box = (-4.5474489e-06 -4.4651926e-06 -4.5496534e-06) to (7.1977332 7.1977331 7.1977332) with tilt (3.779362e-13 2.6728352e-08 -1.7217054e-12) triclinic box = (-4.5474489e-06 -4.4651926e-06 -4.5496534e-06) to (7.1977332 7.1977331 7.1977332) with tilt (3.779362e-13 2.6728352e-08 -1.7221377e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807811 estimated absolute RMS force accuracy = 1.5610851e-05 estimated relative force accuracy = 1.0841136e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.088674565 -12.071078 406279.31 340682 406701.69 0.0021807192 5021.3445 -0.0051629686 -12.071078 406279.31 340682 406701.69 0.0021807192 5021.3445 -0.0051629686 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 1201.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5485903e-06 -4.4651926e-06 -4.5496534e-06) to (7.1995398 7.1977331 7.1977332) with tilt (3.779362e-13 2.6728352e-08 -1.7221377e-12) triclinic box = (-4.5485903e-06 -4.4663133e-06 -4.5496534e-06) to (7.1995398 7.1995397 7.1977332) with tilt (3.779362e-13 2.6728352e-08 -1.7221377e-12) triclinic box = (-4.5485903e-06 -4.4663133e-06 -4.5507954e-06) to (7.1995398 7.1995397 7.1995398) with tilt (3.779362e-13 2.6728352e-08 -1.7221377e-12) triclinic box = (-4.5485903e-06 -4.4663133e-06 -4.5507954e-06) to (7.1995398 7.1995397 7.1995398) with tilt (3.7803106e-13 2.6728352e-08 -1.7221377e-12) triclinic box = (-4.5485903e-06 -4.4663133e-06 -4.5507954e-06) to (7.1995398 7.1995397 7.1995398) with tilt (3.7803106e-13 2.673506e-08 -1.7221377e-12) triclinic box = (-4.5485903e-06 -4.4663133e-06 -4.5507954e-06) to (7.1995398 7.1995397 7.1995398) with tilt (3.7803106e-13 2.673506e-08 -1.7225699e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807785 estimated absolute RMS force accuracy = 1.5609975e-05 estimated relative force accuracy = 1.0840527e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.083117836 -12.069969 405320.67 339806.04 405741.95 0.014294434 5065.1701 -0.017705042 -12.069969 405320.67 339806.04 405741.95 0.014294434 5065.1701 -0.017705042 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 1201.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5497318e-06 -4.4663133e-06 -4.5507954e-06) to (7.2013465 7.1995397 7.1995398) with tilt (3.7803106e-13 2.673506e-08 -1.7225699e-12) triclinic box = (-4.5497318e-06 -4.4674341e-06 -4.5507954e-06) to (7.2013465 7.2013464 7.1995398) with tilt (3.7803106e-13 2.673506e-08 -1.7225699e-12) triclinic box = (-4.5497318e-06 -4.4674341e-06 -4.5519374e-06) to (7.2013465 7.2013464 7.2013465) with tilt (3.7803106e-13 2.673506e-08 -1.7225699e-12) triclinic box = (-4.5497318e-06 -4.4674341e-06 -4.5519374e-06) to (7.2013465 7.2013464 7.2013465) with tilt (3.7812592e-13 2.673506e-08 -1.7225699e-12) triclinic box = (-4.5497318e-06 -4.4674341e-06 -4.5519374e-06) to (7.2013465 7.2013464 7.2013465) with tilt (3.7812592e-13 2.6741769e-08 -1.7225699e-12) triclinic box = (-4.5497318e-06 -4.4674341e-06 -4.5519374e-06) to (7.2013465 7.2013464 7.2013465) with tilt (3.7812592e-13 2.6741769e-08 -1.7230022e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18077589 estimated absolute RMS force accuracy = 1.5609099e-05 estimated relative force accuracy = 1.0839919e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.077569264 -12.068863 404363.8 338932.06 404784.02 0.015156877 5108.8953 0.0026419083 -12.068863 404363.8 338932.06 404784.02 0.015156877 5108.8953 0.0026419083 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 1199.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5508732e-06 -4.4674341e-06 -4.5519374e-06) to (7.2031531 7.2013464 7.2013465) with tilt (3.7812592e-13 2.6741769e-08 -1.7230022e-12) triclinic box = (-4.5508732e-06 -4.4685549e-06 -4.5519374e-06) to (7.2031531 7.2031531 7.2013465) with tilt (3.7812592e-13 2.6741769e-08 -1.7230022e-12) triclinic box = (-4.5508732e-06 -4.4685549e-06 -4.5530794e-06) to (7.2031531 7.2031531 7.2031531) with tilt (3.7812592e-13 2.6741769e-08 -1.7230022e-12) triclinic box = (-4.5508732e-06 -4.4685549e-06 -4.5530794e-06) to (7.2031531 7.2031531 7.2031531) with tilt (3.7822079e-13 2.6741769e-08 -1.7230022e-12) triclinic box = (-4.5508732e-06 -4.4685549e-06 -4.5530794e-06) to (7.2031531 7.2031531 7.2031531) with tilt (3.7822079e-13 2.6748478e-08 -1.7230022e-12) triclinic box = (-4.5508732e-06 -4.4685549e-06 -4.5530794e-06) to (7.2031531 7.2031531 7.2031531) with tilt (3.7822079e-13 2.6748478e-08 -1.7234345e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18077329 estimated absolute RMS force accuracy = 1.5608225e-05 estimated relative force accuracy = 1.0839312e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.072037898 -12.067753 403408.36 338059.14 403828 -0.025483356 5152.1147 0.014123737 -12.067753 403408.36 338059.14 403828 -0.025483356 5152.1147 0.014123737 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 1197.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5520146e-06 -4.4685549e-06 -4.5530794e-06) to (7.2049598 7.2031531 7.2031531) with tilt (3.7822079e-13 2.6748478e-08 -1.7234345e-12) triclinic box = (-4.5520146e-06 -4.4696757e-06 -4.5530794e-06) to (7.2049598 7.2049597 7.2031531) with tilt (3.7822079e-13 2.6748478e-08 -1.7234345e-12) triclinic box = (-4.5520146e-06 -4.4696757e-06 -4.5542214e-06) to (7.2049598 7.2049597 7.2049598) with tilt (3.7822079e-13 2.6748478e-08 -1.7234345e-12) triclinic box = (-4.5520146e-06 -4.4696757e-06 -4.5542214e-06) to (7.2049598 7.2049597 7.2049598) with tilt (3.7831565e-13 2.6748478e-08 -1.7234345e-12) triclinic box = (-4.5520146e-06 -4.4696757e-06 -4.5542214e-06) to (7.2049598 7.2049597 7.2049598) with tilt (3.7831565e-13 2.6755187e-08 -1.7234345e-12) triclinic box = (-4.5520146e-06 -4.4696757e-06 -4.5542214e-06) to (7.2049598 7.2049597 7.2049598) with tilt (3.7831565e-13 2.6755187e-08 -1.7238667e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18077069 estimated absolute RMS force accuracy = 1.5607351e-05 estimated relative force accuracy = 1.0838705e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.066520068 -12.066651 402455.04 337187.21 402873.87 -0.010440695 5195.5271 -0.0016098407 -12.066651 402455.04 337187.21 402873.87 -0.010440695 5195.5271 -0.0016098407 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 1196.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5531561e-06 -4.4696757e-06 -4.5542214e-06) to (7.2067665 7.2049597 7.2049598) with tilt (3.7831565e-13 2.6755187e-08 -1.7238667e-12) triclinic box = (-4.5531561e-06 -4.4707965e-06 -4.5542214e-06) to (7.2067665 7.2067664 7.2049598) with tilt (3.7831565e-13 2.6755187e-08 -1.7238667e-12) triclinic box = (-4.5531561e-06 -4.4707965e-06 -4.5553633e-06) to (7.2067665 7.2067664 7.2067665) with tilt (3.7831565e-13 2.6755187e-08 -1.7238667e-12) triclinic box = (-4.5531561e-06 -4.4707965e-06 -4.5553633e-06) to (7.2067665 7.2067664 7.2067665) with tilt (3.7841051e-13 2.6755187e-08 -1.7238667e-12) triclinic box = (-4.5531561e-06 -4.4707965e-06 -4.5553633e-06) to (7.2067665 7.2067664 7.2067665) with tilt (3.7841051e-13 2.6761896e-08 -1.7238667e-12) triclinic box = (-4.5531561e-06 -4.4707965e-06 -4.5553633e-06) to (7.2067665 7.2067664 7.2067665) with tilt (3.7841051e-13 2.6761896e-08 -1.724299e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18076809 estimated absolute RMS force accuracy = 1.5606478e-05 estimated relative force accuracy = 1.0838099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.061013084 -12.065536 401504.57 336318.95 401921.96 -0.0034661326 5238.9192 -0.011967965 -12.065536 401504.57 336318.95 401921.96 -0.0034661326 5238.9192 -0.011967965 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 1194.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5542975e-06 -4.4707965e-06 -4.5553633e-06) to (7.2085731 7.2067664 7.2067665) with tilt (3.7841051e-13 2.6761896e-08 -1.724299e-12) triclinic box = (-4.5542975e-06 -4.4719173e-06 -4.5553633e-06) to (7.2085731 7.208573 7.2067665) with tilt (3.7841051e-13 2.6761896e-08 -1.724299e-12) triclinic box = (-4.5542975e-06 -4.4719173e-06 -4.5565053e-06) to (7.2085731 7.208573 7.2085731) with tilt (3.7841051e-13 2.6761896e-08 -1.724299e-12) triclinic box = (-4.5542975e-06 -4.4719173e-06 -4.5565053e-06) to (7.2085731 7.208573 7.2085731) with tilt (3.7850538e-13 2.6761896e-08 -1.724299e-12) triclinic box = (-4.5542975e-06 -4.4719173e-06 -4.5565053e-06) to (7.2085731 7.208573 7.2085731) with tilt (3.7850538e-13 2.6768605e-08 -1.724299e-12) triclinic box = (-4.5542975e-06 -4.4719173e-06 -4.5565053e-06) to (7.2085731 7.208573 7.2085731) with tilt (3.7850538e-13 2.6768605e-08 -1.7247313e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18076549 estimated absolute RMS force accuracy = 1.5605606e-05 estimated relative force accuracy = 1.0837493e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.055531445 -12.064415 400555.37 335453.31 400972.65 0.0047270557 5281.695 0.0085928462 -12.064415 400555.37 335453.31 400972.65 0.0047270557 5281.695 0.0085928462 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23884 ave 23884 max 23884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23884 Ave neighs/atom = 1194.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5554389e-06 -4.4719173e-06 -4.5565053e-06) to (7.2103798 7.208573 7.2085731) with tilt (3.7850538e-13 2.6768605e-08 -1.7247313e-12) triclinic box = (-4.5554389e-06 -4.473038e-06 -4.5565053e-06) to (7.2103798 7.2103797 7.2085731) with tilt (3.7850538e-13 2.6768605e-08 -1.7247313e-12) triclinic box = (-4.5554389e-06 -4.473038e-06 -4.5576473e-06) to (7.2103798 7.2103797 7.2103798) with tilt (3.7850538e-13 2.6768605e-08 -1.7247313e-12) triclinic box = (-4.5554389e-06 -4.473038e-06 -4.5576473e-06) to (7.2103798 7.2103797 7.2103798) with tilt (3.7860024e-13 2.6768605e-08 -1.7247313e-12) triclinic box = (-4.5554389e-06 -4.473038e-06 -4.5576473e-06) to (7.2103798 7.2103797 7.2103798) with tilt (3.7860024e-13 2.6775314e-08 -1.7247313e-12) triclinic box = (-4.5554389e-06 -4.473038e-06 -4.5576473e-06) to (7.2103798 7.2103797 7.2103798) with tilt (3.7860024e-13 2.6775314e-08 -1.7251635e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18076289 estimated absolute RMS force accuracy = 1.5604734e-05 estimated relative force accuracy = 1.0836888e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.050059828 -12.063309 399609.08 334587.98 400023.62 -0.0002027608 5324.3342 -0.0045961279 -12.063309 399609.08 334587.98 400023.62 -0.0002027608 5324.3342 -0.0045961279 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23856 ave 23856 max 23856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23856 Ave neighs/atom = 1192.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5565803e-06 -4.473038e-06 -4.5576473e-06) to (7.2121864 7.2103797 7.2103798) with tilt (3.7860024e-13 2.6775314e-08 -1.7251635e-12) triclinic box = (-4.5565803e-06 -4.4741588e-06 -4.5576473e-06) to (7.2121864 7.2121864 7.2103798) with tilt (3.7860024e-13 2.6775314e-08 -1.7251635e-12) triclinic box = (-4.5565803e-06 -4.4741588e-06 -4.5587893e-06) to (7.2121864 7.2121864 7.2121864) with tilt (3.7860024e-13 2.6775314e-08 -1.7251635e-12) triclinic box = (-4.5565803e-06 -4.4741588e-06 -4.5587893e-06) to (7.2121864 7.2121864 7.2121864) with tilt (3.786951e-13 2.6775314e-08 -1.7251635e-12) triclinic box = (-4.5565803e-06 -4.4741588e-06 -4.5587893e-06) to (7.2121864 7.2121864 7.2121864) with tilt (3.786951e-13 2.6782023e-08 -1.7251635e-12) triclinic box = (-4.5565803e-06 -4.4741588e-06 -4.5587893e-06) to (7.2121864 7.2121864 7.2121864) with tilt (3.786951e-13 2.6782023e-08 -1.7255958e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18076029 estimated absolute RMS force accuracy = 1.5603864e-05 estimated relative force accuracy = 1.0836284e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.044593378 -12.062191 398664.63 333725.86 399077.9 -0.0010522696 5367.3734 -0.0019375603 -12.062191 398664.63 333725.86 399077.9 -0.0010522696 5367.3734 -0.0019375603 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23812 ave 23812 max 23812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23812 Ave neighs/atom = 1190.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5577218e-06 -4.4741588e-06 -4.5587893e-06) to (7.2139931 7.2121864 7.2121864) with tilt (3.786951e-13 2.6782023e-08 -1.7255958e-12) triclinic box = (-4.5577218e-06 -4.4752796e-06 -4.5587893e-06) to (7.2139931 7.213993 7.2121864) with tilt (3.786951e-13 2.6782023e-08 -1.7255958e-12) triclinic box = (-4.5577218e-06 -4.4752796e-06 -4.5599313e-06) to (7.2139931 7.213993 7.2139931) with tilt (3.786951e-13 2.6782023e-08 -1.7255958e-12) triclinic box = (-4.5577218e-06 -4.4752796e-06 -4.5599313e-06) to (7.2139931 7.213993 7.2139931) with tilt (3.7878997e-13 2.6782023e-08 -1.7255958e-12) triclinic box = (-4.5577218e-06 -4.4752796e-06 -4.5599313e-06) to (7.2139931 7.213993 7.2139931) with tilt (3.7878997e-13 2.6788732e-08 -1.7255958e-12) triclinic box = (-4.5577218e-06 -4.4752796e-06 -4.5599313e-06) to (7.2139931 7.213993 7.2139931) with tilt (3.7878997e-13 2.6788732e-08 -1.7260281e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18075769 estimated absolute RMS force accuracy = 1.5602994e-05 estimated relative force accuracy = 1.083568e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.039153717 -12.061064 397722.75 332865.91 398135.27 -0.001313764 5409.7353 0.0018878683 -12.061064 397722.75 332865.91 398135.27 -0.001313764 5409.7353 0.0018878683 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23804 ave 23804 max 23804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23804 Ave neighs/atom = 1190.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5588632e-06 -4.4752796e-06 -4.5599313e-06) to (7.2157998 7.213993 7.2139931) with tilt (3.7878997e-13 2.6788732e-08 -1.7260281e-12) triclinic box = (-4.5588632e-06 -4.4764004e-06 -4.5599313e-06) to (7.2157998 7.2157997 7.2139931) with tilt (3.7878997e-13 2.6788732e-08 -1.7260281e-12) triclinic box = (-4.5588632e-06 -4.4764004e-06 -4.5610732e-06) to (7.2157998 7.2157997 7.2157998) with tilt (3.7878997e-13 2.6788732e-08 -1.7260281e-12) triclinic box = (-4.5588632e-06 -4.4764004e-06 -4.5610732e-06) to (7.2157998 7.2157997 7.2157998) with tilt (3.7888483e-13 2.6788732e-08 -1.7260281e-12) triclinic box = (-4.5588632e-06 -4.4764004e-06 -4.5610732e-06) to (7.2157998 7.2157997 7.2157998) with tilt (3.7888483e-13 2.6795441e-08 -1.7260281e-12) triclinic box = (-4.5588632e-06 -4.4764004e-06 -4.5610732e-06) to (7.2157998 7.2157997 7.2157998) with tilt (3.7888483e-13 2.6795441e-08 -1.7264603e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807551 estimated absolute RMS force accuracy = 1.5602126e-05 estimated relative force accuracy = 1.0835076e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.033726648 -12.059943 396782.02 332006.88 397193.95 0.0067987709 5452.0315 -0.012289318 -12.059943 396782.02 332006.88 397193.95 0.0067987709 5452.0315 -0.012289318 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23784 ave 23784 max 23784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23784 Ave neighs/atom = 1189.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5600046e-06 -4.4764004e-06 -4.5610732e-06) to (7.2176064 7.2157997 7.2157998) with tilt (3.7888483e-13 2.6795441e-08 -1.7264603e-12) triclinic box = (-4.5600046e-06 -4.4775212e-06 -4.5610732e-06) to (7.2176064 7.2176063 7.2157998) with tilt (3.7888483e-13 2.6795441e-08 -1.7264603e-12) triclinic box = (-4.5600046e-06 -4.4775212e-06 -4.5622152e-06) to (7.2176064 7.2176063 7.2176064) with tilt (3.7888483e-13 2.6795441e-08 -1.7264603e-12) triclinic box = (-4.5600046e-06 -4.4775212e-06 -4.5622152e-06) to (7.2176064 7.2176063 7.2176064) with tilt (3.7897969e-13 2.6795441e-08 -1.7264603e-12) triclinic box = (-4.5600046e-06 -4.4775212e-06 -4.5622152e-06) to (7.2176064 7.2176063 7.2176064) with tilt (3.7897969e-13 2.680215e-08 -1.7264603e-12) triclinic box = (-4.5600046e-06 -4.4775212e-06 -4.5622152e-06) to (7.2176064 7.2176063 7.2176064) with tilt (3.7897969e-13 2.680215e-08 -1.7268926e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807525 estimated absolute RMS force accuracy = 1.5601258e-05 estimated relative force accuracy = 1.0834474e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.028301816 -12.058824 395843.42 331150.72 396254.24 0.01369696 5494.1814 0.0028293559 -12.058824 395843.42 331150.72 396254.24 0.01369696 5494.1814 0.0028293559 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23748 ave 23748 max 23748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23748 Ave neighs/atom = 1187.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5611461e-06 -4.4775212e-06 -4.5622152e-06) to (7.2194131 7.2176063 7.2176064) with tilt (3.7897969e-13 2.680215e-08 -1.7268926e-12) triclinic box = (-4.5611461e-06 -4.4786419e-06 -4.5622152e-06) to (7.2194131 7.219413 7.2176064) with tilt (3.7897969e-13 2.680215e-08 -1.7268926e-12) triclinic box = (-4.5611461e-06 -4.4786419e-06 -4.5633572e-06) to (7.2194131 7.219413 7.2194131) with tilt (3.7897969e-13 2.680215e-08 -1.7268926e-12) triclinic box = (-4.5611461e-06 -4.4786419e-06 -4.5633572e-06) to (7.2194131 7.219413 7.2194131) with tilt (3.7907456e-13 2.680215e-08 -1.7268926e-12) triclinic box = (-4.5611461e-06 -4.4786419e-06 -4.5633572e-06) to (7.2194131 7.219413 7.2194131) with tilt (3.7907456e-13 2.6808859e-08 -1.7268926e-12) triclinic box = (-4.5611461e-06 -4.4786419e-06 -4.5633572e-06) to (7.2194131 7.219413 7.2194131) with tilt (3.7907456e-13 2.6808859e-08 -1.7273248e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1807499 estimated absolute RMS force accuracy = 1.560039e-05 estimated relative force accuracy = 1.0833871e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.022909342 -12.057697 394907.37 330296.09 395317.15 -0.010723414 5536.4151 -0.0067539893 -12.057697 394907.37 330296.09 395317.15 -0.010723414 5536.4151 -0.0067539893 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23748 ave 23748 max 23748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23748 Ave neighs/atom = 1187.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5622875e-06 -4.4786419e-06 -4.5633572e-06) to (7.2212197 7.219413 7.2194131) with tilt (3.7907456e-13 2.6808859e-08 -1.7273248e-12) triclinic box = (-4.5622875e-06 -4.4797627e-06 -4.5633572e-06) to (7.2212197 7.2212197 7.2194131) with tilt (3.7907456e-13 2.6808859e-08 -1.7273248e-12) triclinic box = (-4.5622875e-06 -4.4797627e-06 -4.5644992e-06) to (7.2212197 7.2212197 7.2212197) with tilt (3.7907456e-13 2.6808859e-08 -1.7273248e-12) triclinic box = (-4.5622875e-06 -4.4797627e-06 -4.5644992e-06) to (7.2212197 7.2212197 7.2212197) with tilt (3.7916942e-13 2.6808859e-08 -1.7273248e-12) triclinic box = (-4.5622875e-06 -4.4797627e-06 -4.5644992e-06) to (7.2212197 7.2212197 7.2212197) with tilt (3.7916942e-13 2.6815568e-08 -1.7273248e-12) triclinic box = (-4.5622875e-06 -4.4797627e-06 -4.5644992e-06) to (7.2212197 7.2212197 7.2212197) with tilt (3.7916942e-13 2.6815568e-08 -1.7277571e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18074731 estimated absolute RMS force accuracy = 1.5599524e-05 estimated relative force accuracy = 1.083327e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.017514879 -12.056565 393973.7 329443.54 394382.14 0.0062454012 5578.371 -0.011618594 -12.056565 393973.7 329443.54 394382.14 0.0062454012 5578.371 -0.011618594 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23732 ave 23732 max 23732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23732 Ave neighs/atom = 1186.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5634289e-06 -4.4797627e-06 -4.5644992e-06) to (7.2230264 7.2212197 7.2212197) with tilt (3.7916942e-13 2.6815568e-08 -1.7277571e-12) triclinic box = (-4.5634289e-06 -4.4808835e-06 -4.5644992e-06) to (7.2230264 7.2230263 7.2212197) with tilt (3.7916942e-13 2.6815568e-08 -1.7277571e-12) triclinic box = (-4.5634289e-06 -4.4808835e-06 -4.5656412e-06) to (7.2230264 7.2230263 7.2230264) with tilt (3.7916942e-13 2.6815568e-08 -1.7277571e-12) triclinic box = (-4.5634289e-06 -4.4808835e-06 -4.5656412e-06) to (7.2230264 7.2230263 7.2230264) with tilt (3.7926428e-13 2.6815568e-08 -1.7277571e-12) triclinic box = (-4.5634289e-06 -4.4808835e-06 -4.5656412e-06) to (7.2230264 7.2230263 7.2230264) with tilt (3.7926428e-13 2.6822276e-08 -1.7277571e-12) triclinic box = (-4.5634289e-06 -4.4808835e-06 -4.5656412e-06) to (7.2230264 7.2230263 7.2230264) with tilt (3.7926428e-13 2.6822276e-08 -1.7281894e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18074471 estimated absolute RMS force accuracy = 1.5598658e-05 estimated relative force accuracy = 1.0832669e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.012145882 -12.055429 393041.32 328593.5 393449.43 -0.0046772985 5620.044 0.0059693212 -12.055429 393041.32 328593.5 393449.43 -0.0046772985 5620.044 0.0059693212 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23708 ave 23708 max 23708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23708 Ave neighs/atom = 1185.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5645703e-06 -4.4808835e-06 -4.5656412e-06) to (7.2248331 7.2230263 7.2230264) with tilt (3.7926428e-13 2.6822276e-08 -1.7281894e-12) triclinic box = (-4.5645703e-06 -4.4820043e-06 -4.5656412e-06) to (7.2248331 7.224833 7.2230264) with tilt (3.7926428e-13 2.6822276e-08 -1.7281894e-12) triclinic box = (-4.5645703e-06 -4.4820043e-06 -4.5667831e-06) to (7.2248331 7.224833 7.2248331) with tilt (3.7926428e-13 2.6822276e-08 -1.7281894e-12) triclinic box = (-4.5645703e-06 -4.4820043e-06 -4.5667831e-06) to (7.2248331 7.224833 7.2248331) with tilt (3.7935915e-13 2.6822276e-08 -1.7281894e-12) triclinic box = (-4.5645703e-06 -4.4820043e-06 -4.5667831e-06) to (7.2248331 7.224833 7.2248331) with tilt (3.7935915e-13 2.6828985e-08 -1.7281894e-12) triclinic box = (-4.5645703e-06 -4.4820043e-06 -4.5667831e-06) to (7.2248331 7.224833 7.2248331) with tilt (3.7935915e-13 2.6828985e-08 -1.7286216e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18074212 estimated absolute RMS force accuracy = 1.5597794e-05 estimated relative force accuracy = 1.0832068e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.0067896044 -12.054306 392110.96 327744.5 392517.44 0.01882593 5661.6716 -0.013213076 -12.054306 392110.96 327744.5 392517.44 0.01882593 5661.6716 -0.013213076 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23684 ave 23684 max 23684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23684 Ave neighs/atom = 1184.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5657118e-06 -4.4820043e-06 -4.5667831e-06) to (7.2266397 7.224833 7.2248331) with tilt (3.7935915e-13 2.6828985e-08 -1.7286216e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5667831e-06) to (7.2266397 7.2266396 7.2248331) with tilt (3.7935915e-13 2.6828985e-08 -1.7286216e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7935915e-13 2.6828985e-08 -1.7286216e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6828985e-08 -1.7286216e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7286216e-12) triclinic box = (-4.5657118e-06 -4.4831251e-06 -4.5679251e-06) to (7.2266397 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073952 estimated absolute RMS force accuracy = 1.559693e-05 estimated relative force accuracy = 1.0831468e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.0027332989 -12.053168 391183.14 326897.55 391588.67 0.008612523 5703.3833 -0.0076158097 -12.053168 391183.14 326897.55 391588.67 0.008612523 5703.3833 -0.0076158097 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23664 ave 23664 max 23664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23664 Ave neighs/atom = 1183.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5668532e-06 -4.4831251e-06 -4.5679251e-06) to (7.2284464 7.2266396 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5668532e-06 -4.4842458e-06 -4.5679251e-06) to (7.2284464 7.2284463 7.2266397) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5668532e-06 -4.4842458e-06 -4.5690671e-06) to (7.2284464 7.2284463 7.2284464) with tilt (3.7945401e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5668532e-06 -4.4842458e-06 -4.5690671e-06) to (7.2284464 7.2284463 7.2284464) with tilt (3.7954887e-13 2.6835694e-08 -1.7290539e-12) triclinic box = (-4.5668532e-06 -4.4842458e-06 -4.5690671e-06) to (7.2284464 7.2284463 7.2284464) with tilt (3.7954887e-13 2.6842403e-08 -1.7290539e-12) triclinic box = (-4.5668532e-06 -4.4842458e-06 -4.5690671e-06) to (7.2284464 7.2284463 7.2284464) with tilt (3.7954887e-13 2.6842403e-08 -1.7294862e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073693 estimated absolute RMS force accuracy = 1.5596067e-05 estimated relative force accuracy = 1.0830869e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.0051282951 -12.052031 390257.22 326052.83 390662.21 -0.012492068 5744.6153 -0.0040946771 -12.052031 390257.22 326052.83 390662.21 -0.012492068 5744.6153 -0.0040946771 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23644 ave 23644 max 23644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23644 Ave neighs/atom = 1182.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5679946e-06 -4.4842458e-06 -4.5690671e-06) to (7.230253 7.2284463 7.2284464) with tilt (3.7954887e-13 2.6842403e-08 -1.7294862e-12) triclinic box = (-4.5679946e-06 -4.4853666e-06 -4.5690671e-06) to (7.230253 7.230253 7.2284464) with tilt (3.7954887e-13 2.6842403e-08 -1.7294862e-12) triclinic box = (-4.5679946e-06 -4.4853666e-06 -4.5702091e-06) to (7.230253 7.230253 7.230253) with tilt (3.7954887e-13 2.6842403e-08 -1.7294862e-12) triclinic box = (-4.5679946e-06 -4.4853666e-06 -4.5702091e-06) to (7.230253 7.230253 7.230253) with tilt (3.7964374e-13 2.6842403e-08 -1.7294862e-12) triclinic box = (-4.5679946e-06 -4.4853666e-06 -4.5702091e-06) to (7.230253 7.230253 7.230253) with tilt (3.7964374e-13 2.6849112e-08 -1.7294862e-12) triclinic box = (-4.5679946e-06 -4.4853666e-06 -4.5702091e-06) to (7.230253 7.230253 7.230253) with tilt (3.7964374e-13 2.6849112e-08 -1.7299184e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073434 estimated absolute RMS force accuracy = 1.5595204e-05 estimated relative force accuracy = 1.083027e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.010482726 -12.050883 389333.81 325211.17 389737.61 0.017400893 5786.1386 -0.0057580061 -12.050883 389333.81 325211.17 389737.61 0.017400893 5786.1386 -0.0057580061 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23620 ave 23620 max 23620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23620 Ave neighs/atom = 1181 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.569136e-06 -4.4853666e-06 -4.5702091e-06) to (7.2320597 7.230253 7.230253) with tilt (3.7964374e-13 2.6849112e-08 -1.7299184e-12) triclinic box = (-4.569136e-06 -4.4864874e-06 -4.5702091e-06) to (7.2320597 7.2320596 7.230253) with tilt (3.7964374e-13 2.6849112e-08 -1.7299184e-12) triclinic box = (-4.569136e-06 -4.4864874e-06 -4.5713511e-06) to (7.2320597 7.2320596 7.2320597) with tilt (3.7964374e-13 2.6849112e-08 -1.7299184e-12) triclinic box = (-4.569136e-06 -4.4864874e-06 -4.5713511e-06) to (7.2320597 7.2320596 7.2320597) with tilt (3.797386e-13 2.6849112e-08 -1.7299184e-12) triclinic box = (-4.569136e-06 -4.4864874e-06 -4.5713511e-06) to (7.2320597 7.2320596 7.2320597) with tilt (3.797386e-13 2.6855821e-08 -1.7299184e-12) triclinic box = (-4.569136e-06 -4.4864874e-06 -4.5713511e-06) to (7.2320597 7.2320596 7.2320597) with tilt (3.797386e-13 2.6855821e-08 -1.7303507e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073175 estimated absolute RMS force accuracy = 1.5594343e-05 estimated relative force accuracy = 1.0829672e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.015807281 -12.049758 388410.34 324368.95 388812.66 -0.0058580697 5826.4013 0.0031355237 -12.049758 388410.34 324368.95 388812.66 -0.0058580697 5826.4013 0.0031355237 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23572 ave 23572 max 23572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23572 Ave neighs/atom = 1178.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5702775e-06 -4.4864874e-06 -4.5713511e-06) to (7.2338664 7.2320596 7.2320597) with tilt (3.797386e-13 2.6855821e-08 -1.7303507e-12) triclinic box = (-4.5702775e-06 -4.4876082e-06 -4.5713511e-06) to (7.2338664 7.2338663 7.2320597) with tilt (3.797386e-13 2.6855821e-08 -1.7303507e-12) triclinic box = (-4.5702775e-06 -4.4876082e-06 -4.5724931e-06) to (7.2338664 7.2338663 7.2338664) with tilt (3.797386e-13 2.6855821e-08 -1.7303507e-12) triclinic box = (-4.5702775e-06 -4.4876082e-06 -4.5724931e-06) to (7.2338664 7.2338663 7.2338664) with tilt (3.7983347e-13 2.6855821e-08 -1.7303507e-12) triclinic box = (-4.5702775e-06 -4.4876082e-06 -4.5724931e-06) to (7.2338664 7.2338663 7.2338664) with tilt (3.7983347e-13 2.686253e-08 -1.7303507e-12) triclinic box = (-4.5702775e-06 -4.4876082e-06 -4.5724931e-06) to (7.2338664 7.2338663 7.2338664) with tilt (3.7983347e-13 2.686253e-08 -1.7307829e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18072915 estimated absolute RMS force accuracy = 1.5593482e-05 estimated relative force accuracy = 1.0829074e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.021133942 -12.048607 387491.15 323530.38 387892.47 0.019646049 5867.34 0.0059894778 -12.048607 387491.15 323530.38 387892.47 0.019646049 5867.34 0.0059894778 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23480 ave 23480 max 23480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23480 Ave neighs/atom = 1174 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5714189e-06 -4.4876082e-06 -4.5724931e-06) to (7.235673 7.2338663 7.2338664) with tilt (3.7983347e-13 2.686253e-08 -1.7307829e-12) triclinic box = (-4.5714189e-06 -4.488729e-06 -4.5724931e-06) to (7.235673 7.2356729 7.2338664) with tilt (3.7983347e-13 2.686253e-08 -1.7307829e-12) triclinic box = (-4.5714189e-06 -4.488729e-06 -4.573635e-06) to (7.235673 7.2356729 7.235673) with tilt (3.7983347e-13 2.686253e-08 -1.7307829e-12) triclinic box = (-4.5714189e-06 -4.488729e-06 -4.573635e-06) to (7.235673 7.2356729 7.235673) with tilt (3.7992833e-13 2.686253e-08 -1.7307829e-12) triclinic box = (-4.5714189e-06 -4.488729e-06 -4.573635e-06) to (7.235673 7.2356729 7.235673) with tilt (3.7992833e-13 2.6869239e-08 -1.7307829e-12) triclinic box = (-4.5714189e-06 -4.488729e-06 -4.573635e-06) to (7.235673 7.2356729 7.235673) with tilt (3.7992833e-13 2.6869239e-08 -1.7312152e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18072656 estimated absolute RMS force accuracy = 1.5592622e-05 estimated relative force accuracy = 1.0828477e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.026449801 -12.047451 386572.94 322694.17 386974.29 0.010035634 5908.0522 -0.015617132 -12.047451 386572.94 322694.17 386974.29 0.010035634 5908.0522 -0.015617132 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 1173.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5725603e-06 -4.488729e-06 -4.573635e-06) to (7.2374797 7.2356729 7.235673) with tilt (3.7992833e-13 2.6869239e-08 -1.7312152e-12) triclinic box = (-4.5725603e-06 -4.4898498e-06 -4.573635e-06) to (7.2374797 7.2374796 7.235673) with tilt (3.7992833e-13 2.6869239e-08 -1.7312152e-12) triclinic box = (-4.5725603e-06 -4.4898498e-06 -4.574777e-06) to (7.2374797 7.2374796 7.2374797) with tilt (3.7992833e-13 2.6869239e-08 -1.7312152e-12) triclinic box = (-4.5725603e-06 -4.4898498e-06 -4.574777e-06) to (7.2374797 7.2374796 7.2374797) with tilt (3.8002319e-13 2.6869239e-08 -1.7312152e-12) triclinic box = (-4.5725603e-06 -4.4898498e-06 -4.574777e-06) to (7.2374797 7.2374796 7.2374797) with tilt (3.8002319e-13 2.6875948e-08 -1.7312152e-12) triclinic box = (-4.5725603e-06 -4.4898498e-06 -4.574777e-06) to (7.2374797 7.2374796 7.2374797) with tilt (3.8002319e-13 2.6875948e-08 -1.7316475e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18072397 estimated absolute RMS force accuracy = 1.5591763e-05 estimated relative force accuracy = 1.082788e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.031725963 -12.046322 385656.58 321858.06 386055.8 -0.010651614 5948.1906 -0.011609444 -12.046322 385656.58 321858.06 386055.8 -0.010651614 5948.1906 -0.011609444 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 1172.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5737018e-06 -4.4898498e-06 -4.574777e-06) to (7.2392863 7.2374796 7.2374797) with tilt (3.8002319e-13 2.6875948e-08 -1.7316475e-12) triclinic box = (-4.5737018e-06 -4.4909705e-06 -4.574777e-06) to (7.2392863 7.2392863 7.2374797) with tilt (3.8002319e-13 2.6875948e-08 -1.7316475e-12) triclinic box = (-4.5737018e-06 -4.4909705e-06 -4.575919e-06) to (7.2392863 7.2392863 7.2392863) with tilt (3.8002319e-13 2.6875948e-08 -1.7316475e-12) triclinic box = (-4.5737018e-06 -4.4909705e-06 -4.575919e-06) to (7.2392863 7.2392863 7.2392863) with tilt (3.8011806e-13 2.6875948e-08 -1.7316475e-12) triclinic box = (-4.5737018e-06 -4.4909705e-06 -4.575919e-06) to (7.2392863 7.2392863 7.2392863) with tilt (3.8011806e-13 2.6882657e-08 -1.7316475e-12) triclinic box = (-4.5737018e-06 -4.4909705e-06 -4.575919e-06) to (7.2392863 7.2392863 7.2392863) with tilt (3.8011806e-13 2.6882657e-08 -1.7320797e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18072138 estimated absolute RMS force accuracy = 1.5590905e-05 estimated relative force accuracy = 1.0827284e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.037015935 -12.045167 384743.46 321025.15 385141.12 0.0093402186 5988.7949 -0.022604112 -12.045167 384743.46 321025.15 385141.12 0.0093402186 5988.7949 -0.022604112 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 1171.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5748432e-06 -4.4909705e-06 -4.575919e-06) to (7.241093 7.2392863 7.2392863) with tilt (3.8011806e-13 2.6882657e-08 -1.7320797e-12) triclinic box = (-4.5748432e-06 -4.4920913e-06 -4.575919e-06) to (7.241093 7.2410929 7.2392863) with tilt (3.8011806e-13 2.6882657e-08 -1.7320797e-12) triclinic box = (-4.5748432e-06 -4.4920913e-06 -4.577061e-06) to (7.241093 7.2410929 7.241093) with tilt (3.8011806e-13 2.6882657e-08 -1.7320797e-12) triclinic box = (-4.5748432e-06 -4.4920913e-06 -4.577061e-06) to (7.241093 7.2410929 7.241093) with tilt (3.8021292e-13 2.6882657e-08 -1.7320797e-12) triclinic box = (-4.5748432e-06 -4.4920913e-06 -4.577061e-06) to (7.241093 7.2410929 7.241093) with tilt (3.8021292e-13 2.6889366e-08 -1.7320797e-12) triclinic box = (-4.5748432e-06 -4.4920913e-06 -4.577061e-06) to (7.241093 7.2410929 7.241093) with tilt (3.8021292e-13 2.6889366e-08 -1.732512e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18071879 estimated absolute RMS force accuracy = 1.5590048e-05 estimated relative force accuracy = 1.0826689e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.042283254 -12.044014 383832.1 320193.79 384228.79 0.0067956868 6029.3663 -0.0075765886 -12.044014 383832.1 320193.79 384228.79 0.0067956868 6029.3663 -0.0075765886 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 1171 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5759846e-06 -4.4920913e-06 -4.577061e-06) to (7.2428997 7.2410929 7.241093) with tilt (3.8021292e-13 2.6889366e-08 -1.732512e-12) triclinic box = (-4.5759846e-06 -4.4932121e-06 -4.577061e-06) to (7.2428997 7.2428996 7.241093) with tilt (3.8021292e-13 2.6889366e-08 -1.732512e-12) triclinic box = (-4.5759846e-06 -4.4932121e-06 -4.578203e-06) to (7.2428997 7.2428996 7.2428997) with tilt (3.8021292e-13 2.6889366e-08 -1.732512e-12) triclinic box = (-4.5759846e-06 -4.4932121e-06 -4.578203e-06) to (7.2428997 7.2428996 7.2428997) with tilt (3.8030778e-13 2.6889366e-08 -1.732512e-12) triclinic box = (-4.5759846e-06 -4.4932121e-06 -4.578203e-06) to (7.2428997 7.2428996 7.2428997) with tilt (3.8030778e-13 2.6896075e-08 -1.732512e-12) triclinic box = (-4.5759846e-06 -4.4932121e-06 -4.578203e-06) to (7.2428997 7.2428996 7.2428997) with tilt (3.8030778e-13 2.6896075e-08 -1.7329443e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18071621 estimated absolute RMS force accuracy = 1.5589191e-05 estimated relative force accuracy = 1.0826094e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.047530001 -12.042859 382921.57 319365.13 383316.99 0.00016019063 6069.1993 -0.0021130181 -12.042859 382921.57 319365.13 383316.99 0.00016019063 6069.1993 -0.0021130181 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 1170.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.577126e-06 -4.4932121e-06 -4.578203e-06) to (7.2447063 7.2428996 7.2428997) with tilt (3.8030778e-13 2.6896075e-08 -1.7329443e-12) triclinic box = (-4.577126e-06 -4.4943329e-06 -4.578203e-06) to (7.2447063 7.2447062 7.2428997) with tilt (3.8030778e-13 2.6896075e-08 -1.7329443e-12) triclinic box = (-4.577126e-06 -4.4943329e-06 -4.5793449e-06) to (7.2447063 7.2447062 7.2447063) with tilt (3.8030778e-13 2.6896075e-08 -1.7329443e-12) triclinic box = (-4.577126e-06 -4.4943329e-06 -4.5793449e-06) to (7.2447063 7.2447062 7.2447063) with tilt (3.8040265e-13 2.6896075e-08 -1.7329443e-12) triclinic box = (-4.577126e-06 -4.4943329e-06 -4.5793449e-06) to (7.2447063 7.2447062 7.2447063) with tilt (3.8040265e-13 2.6902784e-08 -1.7329443e-12) triclinic box = (-4.577126e-06 -4.4943329e-06 -4.5793449e-06) to (7.2447063 7.2447062 7.2447063) with tilt (3.8040265e-13 2.6902784e-08 -1.7333765e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18071362 estimated absolute RMS force accuracy = 1.5588335e-05 estimated relative force accuracy = 1.08255e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.052767912 -12.041705 382013.58 318537.38 382409.66 -0.00030891259 6109.3979 -0.0099878015 -12.041705 382013.58 318537.38 382409.66 -0.00030891259 6109.3979 -0.0099878015 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 1169 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5782675e-06 -4.4943329e-06 -4.5793449e-06) to (7.246513 7.2447062 7.2447063) with tilt (3.8040265e-13 2.6902784e-08 -1.7333765e-12) triclinic box = (-4.5782675e-06 -4.4954537e-06 -4.5793449e-06) to (7.246513 7.2465129 7.2447063) with tilt (3.8040265e-13 2.6902784e-08 -1.7333765e-12) triclinic box = (-4.5782675e-06 -4.4954537e-06 -4.5804869e-06) to (7.246513 7.2465129 7.246513) with tilt (3.8040265e-13 2.6902784e-08 -1.7333765e-12) triclinic box = (-4.5782675e-06 -4.4954537e-06 -4.5804869e-06) to (7.246513 7.2465129 7.246513) with tilt (3.8049751e-13 2.6902784e-08 -1.7333765e-12) triclinic box = (-4.5782675e-06 -4.4954537e-06 -4.5804869e-06) to (7.246513 7.2465129 7.246513) with tilt (3.8049751e-13 2.6909492e-08 -1.7333765e-12) triclinic box = (-4.5782675e-06 -4.4954537e-06 -4.5804869e-06) to (7.246513 7.2465129 7.246513) with tilt (3.8049751e-13 2.6909492e-08 -1.7338088e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18071103 estimated absolute RMS force accuracy = 1.558748e-05 estimated relative force accuracy = 1.0824906e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.057990436 -12.040554 381108.18 317711.75 381503.16 -0.010288736 6149.9505 0.009379592 -12.040554 381108.18 317711.75 381503.16 -0.010288736 6149.9505 0.009379592 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 1168.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5794089e-06 -4.4954537e-06 -4.5804869e-06) to (7.2483196 7.2465129 7.246513) with tilt (3.8049751e-13 2.6909492e-08 -1.7338088e-12) triclinic box = (-4.5794089e-06 -4.4965744e-06 -4.5804869e-06) to (7.2483196 7.2483196 7.246513) with tilt (3.8049751e-13 2.6909492e-08 -1.7338088e-12) triclinic box = (-4.5794089e-06 -4.4965744e-06 -4.5816289e-06) to (7.2483196 7.2483196 7.2483196) with tilt (3.8049751e-13 2.6909492e-08 -1.7338088e-12) triclinic box = (-4.5794089e-06 -4.4965744e-06 -4.5816289e-06) to (7.2483196 7.2483196 7.2483196) with tilt (3.8059237e-13 2.6909492e-08 -1.7338088e-12) triclinic box = (-4.5794089e-06 -4.4965744e-06 -4.5816289e-06) to (7.2483196 7.2483196 7.2483196) with tilt (3.8059237e-13 2.6916201e-08 -1.7338088e-12) triclinic box = (-4.5794089e-06 -4.4965744e-06 -4.5816289e-06) to (7.2483196 7.2483196 7.2483196) with tilt (3.8059237e-13 2.6916201e-08 -1.7342411e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18070845 estimated absolute RMS force accuracy = 1.5586626e-05 estimated relative force accuracy = 1.0824313e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.063201494 -12.039384 380204.76 316888.36 380597.85 -0.018092537 6189.6686 0.014189929 -12.039384 380204.76 316888.36 380597.85 -0.018092537 6189.6686 0.014189929 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 1168.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5805503e-06 -4.4965744e-06 -4.5816289e-06) to (7.2501263 7.2483196 7.2483196) with tilt (3.8059237e-13 2.6916201e-08 -1.7342411e-12) triclinic box = (-4.5805503e-06 -4.4976952e-06 -4.5816289e-06) to (7.2501263 7.2501262 7.2483196) with tilt (3.8059237e-13 2.6916201e-08 -1.7342411e-12) triclinic box = (-4.5805503e-06 -4.4976952e-06 -4.5827709e-06) to (7.2501263 7.2501262 7.2501263) with tilt (3.8059237e-13 2.6916201e-08 -1.7342411e-12) triclinic box = (-4.5805503e-06 -4.4976952e-06 -4.5827709e-06) to (7.2501263 7.2501262 7.2501263) with tilt (3.8068724e-13 2.6916201e-08 -1.7342411e-12) triclinic box = (-4.5805503e-06 -4.4976952e-06 -4.5827709e-06) to (7.2501263 7.2501262 7.2501263) with tilt (3.8068724e-13 2.692291e-08 -1.7342411e-12) triclinic box = (-4.5805503e-06 -4.4976952e-06 -4.5827709e-06) to (7.2501263 7.2501262 7.2501263) with tilt (3.8068724e-13 2.692291e-08 -1.7346733e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18070586 estimated absolute RMS force accuracy = 1.5585773e-05 estimated relative force accuracy = 1.082372e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.068395672 -12.038225 379302.58 316066.26 379694.41 -0.0051649612 6229.1955 -0.0050624854 -12.038225 379302.58 316066.26 379694.41 -0.0051649612 6229.1955 -0.0050624854 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 1168.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5816918e-06 -4.4976952e-06 -4.5827709e-06) to (7.251933 7.2501262 7.2501263) with tilt (3.8068724e-13 2.692291e-08 -1.7346733e-12) triclinic box = (-4.5816918e-06 -4.498816e-06 -4.5827709e-06) to (7.251933 7.2519329 7.2501263) with tilt (3.8068724e-13 2.692291e-08 -1.7346733e-12) triclinic box = (-4.5816918e-06 -4.498816e-06 -4.5839129e-06) to (7.251933 7.2519329 7.251933) with tilt (3.8068724e-13 2.692291e-08 -1.7346733e-12) triclinic box = (-4.5816918e-06 -4.498816e-06 -4.5839129e-06) to (7.251933 7.2519329 7.251933) with tilt (3.807821e-13 2.692291e-08 -1.7346733e-12) triclinic box = (-4.5816918e-06 -4.498816e-06 -4.5839129e-06) to (7.251933 7.2519329 7.251933) with tilt (3.807821e-13 2.6929619e-08 -1.7346733e-12) triclinic box = (-4.5816918e-06 -4.498816e-06 -4.5839129e-06) to (7.251933 7.2519329 7.251933) with tilt (3.807821e-13 2.6929619e-08 -1.7351056e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18070327 estimated absolute RMS force accuracy = 1.558492e-05 estimated relative force accuracy = 1.0823128e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.073577049 -12.037066 378403 315246.37 378793.05 0.024192053 6269.0345 -0.021753371 -12.037066 378403 315246.37 378793.05 0.024192053 6269.0345 -0.021753371 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 1168 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5828332e-06 -4.498816e-06 -4.5839129e-06) to (7.2537396 7.2519329 7.251933) with tilt (3.807821e-13 2.6929619e-08 -1.7351056e-12) triclinic box = (-4.5828332e-06 -4.4999368e-06 -4.5839129e-06) to (7.2537396 7.2537395 7.251933) with tilt (3.807821e-13 2.6929619e-08 -1.7351056e-12) triclinic box = (-4.5828332e-06 -4.4999368e-06 -4.5850548e-06) to (7.2537396 7.2537395 7.2537396) with tilt (3.807821e-13 2.6929619e-08 -1.7351056e-12) triclinic box = (-4.5828332e-06 -4.4999368e-06 -4.5850548e-06) to (7.2537396 7.2537395 7.2537396) with tilt (3.8087696e-13 2.6929619e-08 -1.7351056e-12) triclinic box = (-4.5828332e-06 -4.4999368e-06 -4.5850548e-06) to (7.2537396 7.2537395 7.2537396) with tilt (3.8087696e-13 2.6936328e-08 -1.7351056e-12) triclinic box = (-4.5828332e-06 -4.4999368e-06 -4.5850548e-06) to (7.2537396 7.2537395 7.2537396) with tilt (3.8087696e-13 2.6936328e-08 -1.7355378e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18070069 estimated absolute RMS force accuracy = 1.5584069e-05 estimated relative force accuracy = 1.0822537e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.078743432 -12.035903 377504.16 314427.69 377894.3 -0.00092018691 6309.0391 0.0051610638 -12.035903 377504.16 314427.69 377894.3 -0.00092018691 6309.0391 0.0051610638 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 1167.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5839746e-06 -4.4999368e-06 -4.5850548e-06) to (7.2555463 7.2537395 7.2537396) with tilt (3.8087696e-13 2.6936328e-08 -1.7355378e-12) triclinic box = (-4.5839746e-06 -4.5010576e-06 -4.5850548e-06) to (7.2555463 7.2555462 7.2537396) with tilt (3.8087696e-13 2.6936328e-08 -1.7355378e-12) triclinic box = (-4.5839746e-06 -4.5010576e-06 -4.5861968e-06) to (7.2555463 7.2555462 7.2555463) with tilt (3.8087696e-13 2.6936328e-08 -1.7355378e-12) triclinic box = (-4.5839746e-06 -4.5010576e-06 -4.5861968e-06) to (7.2555463 7.2555462 7.2555463) with tilt (3.8097183e-13 2.6936328e-08 -1.7355378e-12) triclinic box = (-4.5839746e-06 -4.5010576e-06 -4.5861968e-06) to (7.2555463 7.2555462 7.2555463) with tilt (3.8097183e-13 2.6943037e-08 -1.7355378e-12) triclinic box = (-4.5839746e-06 -4.5010576e-06 -4.5861968e-06) to (7.2555463 7.2555462 7.2555463) with tilt (3.8097183e-13 2.6943037e-08 -1.7359701e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18069811 estimated absolute RMS force accuracy = 1.5583218e-05 estimated relative force accuracy = 1.0821946e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.083895791 -12.034729 376608.21 313612.37 376998.08 -0.001545488 6347.9255 0.011023745 -12.034729 376608.21 313612.37 376998.08 -0.001545488 6347.9255 0.011023745 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 1167.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.585116e-06 -4.5010576e-06 -4.5861968e-06) to (7.2573529 7.2555462 7.2555463) with tilt (3.8097183e-13 2.6943037e-08 -1.7359701e-12) triclinic box = (-4.585116e-06 -4.5021783e-06 -4.5861968e-06) to (7.2573529 7.2573529 7.2555463) with tilt (3.8097183e-13 2.6943037e-08 -1.7359701e-12) triclinic box = (-4.585116e-06 -4.5021783e-06 -4.5873388e-06) to (7.2573529 7.2573529 7.2573529) with tilt (3.8097183e-13 2.6943037e-08 -1.7359701e-12) triclinic box = (-4.585116e-06 -4.5021783e-06 -4.5873388e-06) to (7.2573529 7.2573529 7.2573529) with tilt (3.8106669e-13 2.6943037e-08 -1.7359701e-12) triclinic box = (-4.585116e-06 -4.5021783e-06 -4.5873388e-06) to (7.2573529 7.2573529 7.2573529) with tilt (3.8106669e-13 2.6949746e-08 -1.7359701e-12) triclinic box = (-4.585116e-06 -4.5021783e-06 -4.5873388e-06) to (7.2573529 7.2573529 7.2573529) with tilt (3.8106669e-13 2.6949746e-08 -1.7364024e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18069552 estimated absolute RMS force accuracy = 1.5582367e-05 estimated relative force accuracy = 1.0821355e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.089036048 -12.033558 375714.36 312798.38 376103.35 0.0029727478 6387.3798 -0.0044547144 -12.033558 375714.36 312798.38 376103.35 0.0029727478 6387.3798 -0.0044547144 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 1167.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5862575e-06 -4.5021783e-06 -4.5873388e-06) to (7.2591596 7.2573529 7.2573529) with tilt (3.8106669e-13 2.6949746e-08 -1.7364024e-12) triclinic box = (-4.5862575e-06 -4.5032991e-06 -4.5873388e-06) to (7.2591596 7.2591595 7.2573529) with tilt (3.8106669e-13 2.6949746e-08 -1.7364024e-12) triclinic box = (-4.5862575e-06 -4.5032991e-06 -4.5884808e-06) to (7.2591596 7.2591595 7.2591596) with tilt (3.8106669e-13 2.6949746e-08 -1.7364024e-12) triclinic box = (-4.5862575e-06 -4.5032991e-06 -4.5884808e-06) to (7.2591596 7.2591595 7.2591596) with tilt (3.8116155e-13 2.6949746e-08 -1.7364024e-12) triclinic box = (-4.5862575e-06 -4.5032991e-06 -4.5884808e-06) to (7.2591596 7.2591595 7.2591596) with tilt (3.8116155e-13 2.6956455e-08 -1.7364024e-12) triclinic box = (-4.5862575e-06 -4.5032991e-06 -4.5884808e-06) to (7.2591596 7.2591595 7.2591596) with tilt (3.8116155e-13 2.6956455e-08 -1.7368346e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18069294 estimated absolute RMS force accuracy = 1.5581518e-05 estimated relative force accuracy = 1.0820765e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.094160909 -12.032399 374821.98 311984.97 375209.46 0.006004637 6426.2084 -0.0032824232 -12.032399 374821.98 311984.97 375209.46 0.006004637 6426.2084 -0.0032824232 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 1167.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5873989e-06 -4.5032991e-06 -4.5884808e-06) to (7.2609663 7.2591595 7.2591596) with tilt (3.8116155e-13 2.6956455e-08 -1.7368346e-12) triclinic box = (-4.5873989e-06 -4.5044199e-06 -4.5884808e-06) to (7.2609663 7.2609662 7.2591596) with tilt (3.8116155e-13 2.6956455e-08 -1.7368346e-12) triclinic box = (-4.5873989e-06 -4.5044199e-06 -4.5896228e-06) to (7.2609663 7.2609662 7.2609663) with tilt (3.8116155e-13 2.6956455e-08 -1.7368346e-12) triclinic box = (-4.5873989e-06 -4.5044199e-06 -4.5896228e-06) to (7.2609663 7.2609662 7.2609663) with tilt (3.8125642e-13 2.6956455e-08 -1.7368346e-12) triclinic box = (-4.5873989e-06 -4.5044199e-06 -4.5896228e-06) to (7.2609663 7.2609662 7.2609663) with tilt (3.8125642e-13 2.6963164e-08 -1.7368346e-12) triclinic box = (-4.5873989e-06 -4.5044199e-06 -4.5896228e-06) to (7.2609663 7.2609662 7.2609663) with tilt (3.8125642e-13 2.6963164e-08 -1.7372669e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18069036 estimated absolute RMS force accuracy = 1.558067e-05 estimated relative force accuracy = 1.0820176e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.099274681 -12.031219 373932.42 311175.86 374318.81 -0.004446655 6465.2244 -0.00028013453 -12.031219 373932.42 311175.86 374318.81 -0.004446655 6465.2244 -0.00028013453 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 1167 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.5885403e-06 -4.5044199e-06 -4.5896228e-06) to (7.2627729 7.2609662 7.2609663) with tilt (3.8125642e-13 2.6963164e-08 -1.7372669e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5896228e-06) to (7.2627729 7.2627728 7.2609663) with tilt (3.8125642e-13 2.6963164e-08 -1.7372669e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8125642e-13 2.6963164e-08 -1.7372669e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6963164e-08 -1.7372669e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6969873e-08 -1.7372669e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6969873e-08 -1.7376992e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068778 estimated absolute RMS force accuracy = 1.5579822e-05 estimated relative force accuracy = 1.0819587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3220 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0.10437052 -12.030035 373044.41 310367.67 373430.58 -0.013971301 6504.1829 -0.0064851199 -12.030035 373044.41 310367.67 373430.58 -0.013971301 6504.1829 -0.0064851199 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 1166.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 352280.8830134398886 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6969873e-08 -1.7376992e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6969873e-08 -1.7376992e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6969873e-08 -1.7376992e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6969873e-08 -1.7376992e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6969873e-08 -1.7376992e-12) triclinic box = (-4.5885403e-06 -4.5055407e-06 -4.5907648e-06) to (7.2627729 7.2627728 7.2627729) with tilt (3.8135128e-13 2.6969873e-08 -1.7376992e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068778 estimated absolute RMS force accuracy = 1.5579822e-05 estimated relative force accuracy = 1.0819587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3220 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3220 0 -12.030035 373044.41 310367.67 373430.58 -0.013971301 6504.1829 -0.0064851202 -12.030035 373044.41 310367.67 373430.58 -0.013971301 6504.1829 -0.0064851202 3224 0 -12.030035 373044.21 310367.48 373430.42 0.013593827 6504.2099 0.00065723926 -12.030035 373044.21 310367.48 373430.42 0.013593827 6504.2099 0.00065723926 Loop time of 0.0506866 on 1 procs for 4 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.0300347439786 -12.0300353656636 -12.0300353656636 Force two-norm initial, final = 146.41553 146.41547 Force max component initial, final = 89.284748 89.284718 Final line search alpha, max atom move = 8.5450173e-12 7.6293945e-10 Iterations, force evaluations = 4 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043351 | 0.043351 | 0.043351 | 0.0 | 85.53 Bond | 1.7037e-05 | 1.7037e-05 | 1.7037e-05 | 0.0 | 0.03 Kspace | 0.00029006 | 0.00029006 | 0.00029006 | 0.0 | 0.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029175 | 0.0029175 | 0.0029175 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1138e-05 | 1.1138e-05 | 1.1138e-05 | 0.0 | 0.02 Other | | 0.0041 | | | 8.09 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 1166.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068777 estimated absolute RMS force accuracy = 1.5579822e-05 estimated relative force accuracy = 1.0819587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3224 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3224 0.10437132 -12.030035 373032.42 310367.48 373404.24 0.013674282 6501.1546 0.0013958468 -12.030035 373032.42 310367.48 373404.24 0.013674282 6501.1546 0.0013958468 3264 0.0025285518 -12.03037 377744.94 311569.52 378107.68 0.001875937 5718.3801 0.0082161798 -12.03037 377744.94 311569.52 378107.68 0.001875937 5718.3801 0.0082161798 Loop time of 0.0310345 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.0300353656639 -12.0303693964863 -12.0303697067037 Force two-norm initial, final = 0.4290808 0.0079938991 Force max component initial, final = 0.10437132 0.0025285518 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028654 | 0.028654 | 0.028654 | 0.0 | 92.33 Bond | 9.612e-06 | 9.612e-06 | 9.612e-06 | 0.0 | 0.03 Kspace | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 6.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001821 | | | 0.59 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 1166.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 80 =========================== Changing box ... triclinic box = (-4.7088021e-06 -4.6252873e-06 -4.7348323e-06) to (7.2264592 7.262773 7.2627731) with tilt (3.8671606e-13 3.1986429e-08 -1.7432669e-12) triclinic box = (-4.7088021e-06 -4.6021608e-06 -4.7348323e-06) to (7.2264592 7.2264591 7.2627731) with tilt (3.8671606e-13 3.1986429e-08 -1.7432669e-12) triclinic box = (-4.7088021e-06 -4.6021608e-06 -4.7111581e-06) to (7.2264592 7.2264591 7.2264592) with tilt (3.8671606e-13 3.1986429e-08 -1.7432669e-12) triclinic box = (-4.7088021e-06 -4.6021608e-06 -4.7111581e-06) to (7.2264592 7.2264591 7.2264592) with tilt (3.8478248e-13 3.1986429e-08 -1.7432669e-12) triclinic box = (-4.7088021e-06 -4.6021608e-06 -4.7111581e-06) to (7.2264592 7.2264591 7.2264592) with tilt (3.8478248e-13 3.1826497e-08 -1.7432669e-12) triclinic box = (-4.7088021e-06 -4.6021608e-06 -4.7111581e-06) to (7.2264592 7.2264591 7.2264592) with tilt (3.8478248e-13 3.1826497e-08 -1.7345505e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073978 estimated absolute RMS force accuracy = 1.5597016e-05 estimated relative force accuracy = 1.0831528e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.11100326 -12.052954 396170.3 328232.38 396551.58 0.0086599551 4902.5415 -0.0096535936 -12.052954 396170.3 328232.38 396551.58 0.0086599551 4902.5415 -0.0096535936 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23668 ave 23668 max 23668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23668 Ave neighs/atom = 1183.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7099852e-06 -4.6021608e-06 -4.7111581e-06) to (7.2282749 7.2264591 7.2264592) with tilt (3.8478248e-13 3.1826497e-08 -1.7345505e-12) triclinic box = (-4.7099852e-06 -4.6033172e-06 -4.7111581e-06) to (7.2282749 7.2282748 7.2264592) with tilt (3.8478248e-13 3.1826497e-08 -1.7345505e-12) triclinic box = (-4.7099852e-06 -4.6033172e-06 -4.7123418e-06) to (7.2282749 7.2282748 7.2282749) with tilt (3.8478248e-13 3.1826497e-08 -1.7345505e-12) triclinic box = (-4.7099852e-06 -4.6033172e-06 -4.7123418e-06) to (7.2282749 7.2282748 7.2282749) with tilt (3.8487916e-13 3.1826497e-08 -1.7345505e-12) triclinic box = (-4.7099852e-06 -4.6033172e-06 -4.7123418e-06) to (7.2282749 7.2282748 7.2282749) with tilt (3.8487916e-13 3.1834493e-08 -1.7345505e-12) triclinic box = (-4.7099852e-06 -4.6033172e-06 -4.7123418e-06) to (7.2282749 7.2282748 7.2282749) with tilt (3.8487916e-13 3.1834493e-08 -1.7349864e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073718 estimated absolute RMS force accuracy = 1.5596149e-05 estimated relative force accuracy = 1.0830926e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.1053846 -12.051854 395229.21 327379.83 395609.8 -0.016446235 4944.699 0.0068495371 -12.051854 395229.21 327379.83 395609.8 -0.016446235 4944.699 0.0068495371 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23660 ave 23660 max 23660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23660 Ave neighs/atom = 1183 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7111683e-06 -4.6033172e-06 -4.7123418e-06) to (7.2300906 7.2282748 7.2282749) with tilt (3.8487916e-13 3.1834493e-08 -1.7349864e-12) triclinic box = (-4.7111683e-06 -4.6044735e-06 -4.7123418e-06) to (7.2300906 7.2300905 7.2282749) with tilt (3.8487916e-13 3.1834493e-08 -1.7349864e-12) triclinic box = (-4.7111683e-06 -4.6044735e-06 -4.7135256e-06) to (7.2300906 7.2300905 7.2300906) with tilt (3.8487916e-13 3.1834493e-08 -1.7349864e-12) triclinic box = (-4.7111683e-06 -4.6044735e-06 -4.7135256e-06) to (7.2300906 7.2300905 7.2300906) with tilt (3.8497584e-13 3.1834493e-08 -1.7349864e-12) triclinic box = (-4.7111683e-06 -4.6044735e-06 -4.7135256e-06) to (7.2300906 7.2300905 7.2300906) with tilt (3.8497584e-13 3.184249e-08 -1.7349864e-12) triclinic box = (-4.7111683e-06 -4.6044735e-06 -4.7135256e-06) to (7.2300906 7.2300905 7.2300906) with tilt (3.8497584e-13 3.184249e-08 -1.7354222e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073457 estimated absolute RMS force accuracy = 1.5595282e-05 estimated relative force accuracy = 1.0830324e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.099782687 -12.05074 394290.02 326530.83 394669.42 0.0029854594 4986.3469 0.0098772536 -12.05074 394290.02 326530.83 394669.42 0.0029854594 4986.3469 0.0098772536 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23604 ave 23604 max 23604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23604 Ave neighs/atom = 1180.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7123515e-06 -4.6044735e-06 -4.7135256e-06) to (7.2319063 7.2300905 7.2300906) with tilt (3.8497584e-13 3.184249e-08 -1.7354222e-12) triclinic box = (-4.7123515e-06 -4.6056298e-06 -4.7135256e-06) to (7.2319063 7.2319062 7.2300906) with tilt (3.8497584e-13 3.184249e-08 -1.7354222e-12) triclinic box = (-4.7123515e-06 -4.6056298e-06 -4.7147093e-06) to (7.2319063 7.2319062 7.2319063) with tilt (3.8497584e-13 3.184249e-08 -1.7354222e-12) triclinic box = (-4.7123515e-06 -4.6056298e-06 -4.7147093e-06) to (7.2319063 7.2319062 7.2319063) with tilt (3.8507252e-13 3.184249e-08 -1.7354222e-12) triclinic box = (-4.7123515e-06 -4.6056298e-06 -4.7147093e-06) to (7.2319063 7.2319062 7.2319063) with tilt (3.8507252e-13 3.1850487e-08 -1.7354222e-12) triclinic box = (-4.7123515e-06 -4.6056298e-06 -4.7147093e-06) to (7.2319063 7.2319062 7.2319063) with tilt (3.8507252e-13 3.1850487e-08 -1.735858e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18073197 estimated absolute RMS force accuracy = 1.5594416e-05 estimated relative force accuracy = 1.0829723e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.094185223 -12.04963 393352.49 325682.99 393731.44 -0.0038499338 5028.0062 -0.028250574 -12.04963 393352.49 325682.99 393731.44 -0.0038499338 5028.0062 -0.028250574 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23576 ave 23576 max 23576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23576 Ave neighs/atom = 1178.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7135346e-06 -4.6056298e-06 -4.7147093e-06) to (7.233722 7.2319062 7.2319063) with tilt (3.8507252e-13 3.1850487e-08 -1.735858e-12) triclinic box = (-4.7135346e-06 -4.6067861e-06 -4.7147093e-06) to (7.233722 7.2337219 7.2319063) with tilt (3.8507252e-13 3.1850487e-08 -1.735858e-12) triclinic box = (-4.7135346e-06 -4.6067861e-06 -4.715893e-06) to (7.233722 7.2337219 7.233722) with tilt (3.8507252e-13 3.1850487e-08 -1.735858e-12) triclinic box = (-4.7135346e-06 -4.6067861e-06 -4.715893e-06) to (7.233722 7.2337219 7.233722) with tilt (3.851692e-13 3.1850487e-08 -1.735858e-12) triclinic box = (-4.7135346e-06 -4.6067861e-06 -4.715893e-06) to (7.233722 7.2337219 7.233722) with tilt (3.851692e-13 3.1858483e-08 -1.735858e-12) triclinic box = (-4.7135346e-06 -4.6067861e-06 -4.715893e-06) to (7.233722 7.2337219 7.233722) with tilt (3.851692e-13 3.1858483e-08 -1.7362938e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18072936 estimated absolute RMS force accuracy = 1.5593551e-05 estimated relative force accuracy = 1.0829122e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.088610068 -12.048508 392418.53 324837.13 392796.95 0.010364443 5069.484 0.0033358622 -12.048508 392418.53 324837.13 392796.95 0.010364443 5069.484 0.0033358622 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23488 ave 23488 max 23488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23488 Ave neighs/atom = 1174.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7147177e-06 -4.6067861e-06 -4.715893e-06) to (7.2355377 7.2337219 7.233722) with tilt (3.851692e-13 3.1858483e-08 -1.7362938e-12) triclinic box = (-4.7147177e-06 -4.6079425e-06 -4.715893e-06) to (7.2355377 7.2355376 7.233722) with tilt (3.851692e-13 3.1858483e-08 -1.7362938e-12) triclinic box = (-4.7147177e-06 -4.6079425e-06 -4.7170767e-06) to (7.2355377 7.2355376 7.2355377) with tilt (3.851692e-13 3.1858483e-08 -1.7362938e-12) triclinic box = (-4.7147177e-06 -4.6079425e-06 -4.7170767e-06) to (7.2355377 7.2355376 7.2355377) with tilt (3.8526588e-13 3.1858483e-08 -1.7362938e-12) triclinic box = (-4.7147177e-06 -4.6079425e-06 -4.7170767e-06) to (7.2355377 7.2355376 7.2355377) with tilt (3.8526588e-13 3.186648e-08 -1.7362938e-12) triclinic box = (-4.7147177e-06 -4.6079425e-06 -4.7170767e-06) to (7.2355377 7.2355376 7.2355377) with tilt (3.8526588e-13 3.186648e-08 -1.7367296e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18072676 estimated absolute RMS force accuracy = 1.5592687e-05 estimated relative force accuracy = 1.0828522e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.083051217 -12.047397 391486.96 323993.54 391862.76 -0.026479038 5111.0343 0.0238867 -12.047397 391486.96 323993.54 391862.76 -0.026479038 5111.0343 0.0238867 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23484 ave 23484 max 23484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23484 Ave neighs/atom = 1174.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7159008e-06 -4.6079425e-06 -4.7170767e-06) to (7.2373534 7.2355376 7.2355377) with tilt (3.8526588e-13 3.186648e-08 -1.7367296e-12) triclinic box = (-4.7159008e-06 -4.6090988e-06 -4.7170767e-06) to (7.2373534 7.2373532 7.2355377) with tilt (3.8526588e-13 3.186648e-08 -1.7367296e-12) triclinic box = (-4.7159008e-06 -4.6090988e-06 -4.7182604e-06) to (7.2373534 7.2373532 7.2373534) with tilt (3.8526588e-13 3.186648e-08 -1.7367296e-12) triclinic box = (-4.7159008e-06 -4.6090988e-06 -4.7182604e-06) to (7.2373534 7.2373532 7.2373534) with tilt (3.8536255e-13 3.186648e-08 -1.7367296e-12) triclinic box = (-4.7159008e-06 -4.6090988e-06 -4.7182604e-06) to (7.2373534 7.2373532 7.2373534) with tilt (3.8536255e-13 3.1874476e-08 -1.7367296e-12) triclinic box = (-4.7159008e-06 -4.6090988e-06 -4.7182604e-06) to (7.2373534 7.2373532 7.2373534) with tilt (3.8536255e-13 3.1874476e-08 -1.7371654e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18072415 estimated absolute RMS force accuracy = 1.5591823e-05 estimated relative force accuracy = 1.0827922e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.077498534 -12.046272 390556.65 323152.22 390931.48 -0.00049573966 5152.4201 -0.0023527053 -12.046272 390556.65 323152.22 390931.48 -0.00049573966 5152.4201 -0.0023527053 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 1173.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7170839e-06 -4.6090988e-06 -4.7182604e-06) to (7.239169 7.2373532 7.2373534) with tilt (3.8536255e-13 3.1874476e-08 -1.7371654e-12) triclinic box = (-4.7170839e-06 -4.6102551e-06 -4.7182604e-06) to (7.239169 7.2391689 7.2373534) with tilt (3.8536255e-13 3.1874476e-08 -1.7371654e-12) triclinic box = (-4.7170839e-06 -4.6102551e-06 -4.7194441e-06) to (7.239169 7.2391689 7.2391691) with tilt (3.8536255e-13 3.1874476e-08 -1.7371654e-12) triclinic box = (-4.7170839e-06 -4.6102551e-06 -4.7194441e-06) to (7.239169 7.2391689 7.2391691) with tilt (3.8545923e-13 3.1874476e-08 -1.7371654e-12) triclinic box = (-4.7170839e-06 -4.6102551e-06 -4.7194441e-06) to (7.239169 7.2391689 7.2391691) with tilt (3.8545923e-13 3.1882473e-08 -1.7371654e-12) triclinic box = (-4.7170839e-06 -4.6102551e-06 -4.7194441e-06) to (7.239169 7.2391689 7.2391691) with tilt (3.8545923e-13 3.1882473e-08 -1.7376013e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18072155 estimated absolute RMS force accuracy = 1.5590961e-05 estimated relative force accuracy = 1.0827323e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.071965596 -12.045149 389627.77 322311.85 390001.62 -0.0087561735 5193.2616 0.0088810882 -12.045149 389627.77 322311.85 390001.62 -0.0087561735 5193.2616 0.0088810882 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 1171.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.718267e-06 -4.6102551e-06 -4.7194441e-06) to (7.2409847 7.2391689 7.2391691) with tilt (3.8545923e-13 3.1882473e-08 -1.7376013e-12) triclinic box = (-4.718267e-06 -4.6114114e-06 -4.7194441e-06) to (7.2409847 7.2409846 7.2391691) with tilt (3.8545923e-13 3.1882473e-08 -1.7376013e-12) triclinic box = (-4.718267e-06 -4.6114114e-06 -4.7206278e-06) to (7.2409847 7.2409846 7.2409847) with tilt (3.8545923e-13 3.1882473e-08 -1.7376013e-12) triclinic box = (-4.718267e-06 -4.6114114e-06 -4.7206278e-06) to (7.2409847 7.2409846 7.2409847) with tilt (3.8555591e-13 3.1882473e-08 -1.7376013e-12) triclinic box = (-4.718267e-06 -4.6114114e-06 -4.7206278e-06) to (7.2409847 7.2409846 7.2409847) with tilt (3.8555591e-13 3.189047e-08 -1.7376013e-12) triclinic box = (-4.718267e-06 -4.6114114e-06 -4.7206278e-06) to (7.2409847 7.2409846 7.2409847) with tilt (3.8555591e-13 3.189047e-08 -1.7380371e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18071895 estimated absolute RMS force accuracy = 1.5590099e-05 estimated relative force accuracy = 1.0826725e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.066447475 -12.044031 388701.46 321473.98 389075.38 -0.008406535 5234.5588 -0.009788419 -12.044031 388701.46 321473.98 389075.38 -0.008406535 5234.5588 -0.009788419 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 1171 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7194501e-06 -4.6114114e-06 -4.7206278e-06) to (7.2428004 7.2409846 7.2409847) with tilt (3.8555591e-13 3.189047e-08 -1.7380371e-12) triclinic box = (-4.7194501e-06 -4.6125677e-06 -4.7206278e-06) to (7.2428004 7.2428003 7.2409847) with tilt (3.8555591e-13 3.189047e-08 -1.7380371e-12) triclinic box = (-4.7194501e-06 -4.6125677e-06 -4.7218115e-06) to (7.2428004 7.2428003 7.2428004) with tilt (3.8555591e-13 3.189047e-08 -1.7380371e-12) triclinic box = (-4.7194501e-06 -4.6125677e-06 -4.7218115e-06) to (7.2428004 7.2428003 7.2428004) with tilt (3.8565259e-13 3.189047e-08 -1.7380371e-12) triclinic box = (-4.7194501e-06 -4.6125677e-06 -4.7218115e-06) to (7.2428004 7.2428003 7.2428004) with tilt (3.8565259e-13 3.1898466e-08 -1.7380371e-12) triclinic box = (-4.7194501e-06 -4.6125677e-06 -4.7218115e-06) to (7.2428004 7.2428003 7.2428004) with tilt (3.8565259e-13 3.1898466e-08 -1.7384729e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18071635 estimated absolute RMS force accuracy = 1.5589238e-05 estimated relative force accuracy = 1.0826127e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.060945692 -12.042895 387777.85 320638.56 388151.25 -0.00030640069 5275.8626 -0.01124203 -12.042895 387777.85 320638.56 388151.25 -0.00030640069 5275.8626 -0.01124203 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 1170.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7206333e-06 -4.6125677e-06 -4.7218115e-06) to (7.2446161 7.2428003 7.2428004) with tilt (3.8565259e-13 3.1898466e-08 -1.7384729e-12) triclinic box = (-4.7206333e-06 -4.6137241e-06 -4.7218115e-06) to (7.2446161 7.244616 7.2428004) with tilt (3.8565259e-13 3.1898466e-08 -1.7384729e-12) triclinic box = (-4.7206333e-06 -4.6137241e-06 -4.7229952e-06) to (7.2446161 7.244616 7.2446161) with tilt (3.8565259e-13 3.1898466e-08 -1.7384729e-12) triclinic box = (-4.7206333e-06 -4.6137241e-06 -4.7229952e-06) to (7.2446161 7.244616 7.2446161) with tilt (3.8574927e-13 3.1898466e-08 -1.7384729e-12) triclinic box = (-4.7206333e-06 -4.6137241e-06 -4.7229952e-06) to (7.2446161 7.244616 7.2446161) with tilt (3.8574927e-13 3.1906463e-08 -1.7384729e-12) triclinic box = (-4.7206333e-06 -4.6137241e-06 -4.7229952e-06) to (7.2446161 7.244616 7.2446161) with tilt (3.8574927e-13 3.1906463e-08 -1.7389087e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18071375 estimated absolute RMS force accuracy = 1.5588378e-05 estimated relative force accuracy = 1.0825529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.055449937 -12.041767 386855.37 319804.67 387228.26 0.0070103003 5316.7085 -0.0043163819 -12.041767 386855.37 319804.67 387228.26 0.0070103003 5316.7085 -0.0043163819 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 1169.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7218164e-06 -4.6137241e-06 -4.7229952e-06) to (7.2464318 7.244616 7.2446161) with tilt (3.8574927e-13 3.1906463e-08 -1.7389087e-12) triclinic box = (-4.7218164e-06 -4.6148804e-06 -4.7229952e-06) to (7.2464318 7.2464317 7.2446161) with tilt (3.8574927e-13 3.1906463e-08 -1.7389087e-12) triclinic box = (-4.7218164e-06 -4.6148804e-06 -4.7241789e-06) to (7.2464318 7.2464317 7.2464318) with tilt (3.8574927e-13 3.1906463e-08 -1.7389087e-12) triclinic box = (-4.7218164e-06 -4.6148804e-06 -4.7241789e-06) to (7.2464318 7.2464317 7.2464318) with tilt (3.8584595e-13 3.1906463e-08 -1.7389087e-12) triclinic box = (-4.7218164e-06 -4.6148804e-06 -4.7241789e-06) to (7.2464318 7.2464317 7.2464318) with tilt (3.8584595e-13 3.1914459e-08 -1.7389087e-12) triclinic box = (-4.7218164e-06 -4.6148804e-06 -4.7241789e-06) to (7.2464318 7.2464317 7.2464318) with tilt (3.8584595e-13 3.1914459e-08 -1.7393445e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18071115 estimated absolute RMS force accuracy = 1.5587519e-05 estimated relative force accuracy = 1.0824933e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.049974764 -12.04064 385935.05 318972.41 386306.86 -0.022075658 5357.1964 0.002935736 -12.04064 385935.05 318972.41 386306.86 -0.022075658 5357.1964 0.002935736 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 1169 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7229995e-06 -4.6148804e-06 -4.7241789e-06) to (7.2482475 7.2464317 7.2464318) with tilt (3.8584595e-13 3.1914459e-08 -1.7393445e-12) triclinic box = (-4.7229995e-06 -4.6160367e-06 -4.7241789e-06) to (7.2482475 7.2482474 7.2464318) with tilt (3.8584595e-13 3.1914459e-08 -1.7393445e-12) triclinic box = (-4.7229995e-06 -4.6160367e-06 -4.7253626e-06) to (7.2482475 7.2482474 7.2482475) with tilt (3.8584595e-13 3.1914459e-08 -1.7393445e-12) triclinic box = (-4.7229995e-06 -4.6160367e-06 -4.7253626e-06) to (7.2482475 7.2482474 7.2482475) with tilt (3.8594263e-13 3.1914459e-08 -1.7393445e-12) triclinic box = (-4.7229995e-06 -4.6160367e-06 -4.7253626e-06) to (7.2482475 7.2482474 7.2482475) with tilt (3.8594263e-13 3.1922456e-08 -1.7393445e-12) triclinic box = (-4.7229995e-06 -4.6160367e-06 -4.7253626e-06) to (7.2482475 7.2482474 7.2482475) with tilt (3.8594263e-13 3.1922456e-08 -1.7397803e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18070855 estimated absolute RMS force accuracy = 1.558666e-05 estimated relative force accuracy = 1.0824337e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.044514911 -12.039505 385017.6 318142.42 385387.97 -0.011683558 5397.9902 0.010127126 -12.039505 385017.6 318142.42 385387.97 -0.011683558 5397.9902 0.010127126 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 1168.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7241826e-06 -4.6160367e-06 -4.7253626e-06) to (7.2500632 7.2482474 7.2482475) with tilt (3.8594263e-13 3.1922456e-08 -1.7397803e-12) triclinic box = (-4.7241826e-06 -4.617193e-06 -4.7253626e-06) to (7.2500632 7.2500631 7.2482475) with tilt (3.8594263e-13 3.1922456e-08 -1.7397803e-12) triclinic box = (-4.7241826e-06 -4.617193e-06 -4.7265463e-06) to (7.2500632 7.2500631 7.2500632) with tilt (3.8594263e-13 3.1922456e-08 -1.7397803e-12) triclinic box = (-4.7241826e-06 -4.617193e-06 -4.7265463e-06) to (7.2500632 7.2500631 7.2500632) with tilt (3.8603931e-13 3.1922456e-08 -1.7397803e-12) triclinic box = (-4.7241826e-06 -4.617193e-06 -4.7265463e-06) to (7.2500632 7.2500631 7.2500632) with tilt (3.8603931e-13 3.1930453e-08 -1.7397803e-12) triclinic box = (-4.7241826e-06 -4.617193e-06 -4.7265463e-06) to (7.2500632 7.2500631 7.2500632) with tilt (3.8603931e-13 3.1930453e-08 -1.7402162e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18070595 estimated absolute RMS force accuracy = 1.5585803e-05 estimated relative force accuracy = 1.0823741e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.039076495 -12.03837 384101.84 317313.62 384470.06 -0.00040406963 5438.6762 0.026273845 -12.03837 384101.84 317313.62 384470.06 -0.00040406963 5438.6762 0.026273845 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 1168.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7253657e-06 -4.617193e-06 -4.7265463e-06) to (7.2518789 7.2500631 7.2500632) with tilt (3.8603931e-13 3.1930453e-08 -1.7402162e-12) triclinic box = (-4.7253657e-06 -4.6183494e-06 -4.7265463e-06) to (7.2518789 7.2518788 7.2500632) with tilt (3.8603931e-13 3.1930453e-08 -1.7402162e-12) triclinic box = (-4.7253657e-06 -4.6183494e-06 -4.72773e-06) to (7.2518789 7.2518788 7.2518789) with tilt (3.8603931e-13 3.1930453e-08 -1.7402162e-12) triclinic box = (-4.7253657e-06 -4.6183494e-06 -4.72773e-06) to (7.2518789 7.2518788 7.2518789) with tilt (3.8613599e-13 3.1930453e-08 -1.7402162e-12) triclinic box = (-4.7253657e-06 -4.6183494e-06 -4.72773e-06) to (7.2518789 7.2518788 7.2518789) with tilt (3.8613599e-13 3.1938449e-08 -1.7402162e-12) triclinic box = (-4.7253657e-06 -4.6183494e-06 -4.72773e-06) to (7.2518789 7.2518788 7.2518789) with tilt (3.8613599e-13 3.1938449e-08 -1.740652e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18070335 estimated absolute RMS force accuracy = 1.5584946e-05 estimated relative force accuracy = 1.0823146e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.033638389 -12.037235 383187.28 316487.46 383554.92 -0.0076772508 5478.8849 -0.0031104221 -12.037235 383187.28 316487.46 383554.92 -0.0076772508 5478.8849 -0.0031104221 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 1168.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7265488e-06 -4.6183494e-06 -4.72773e-06) to (7.2536946 7.2518788 7.2518789) with tilt (3.8613599e-13 3.1938449e-08 -1.740652e-12) triclinic box = (-4.7265488e-06 -4.6195057e-06 -4.72773e-06) to (7.2536946 7.2536945 7.2518789) with tilt (3.8613599e-13 3.1938449e-08 -1.740652e-12) triclinic box = (-4.7265488e-06 -4.6195057e-06 -4.7289138e-06) to (7.2536946 7.2536945 7.2536946) with tilt (3.8613599e-13 3.1938449e-08 -1.740652e-12) triclinic box = (-4.7265488e-06 -4.6195057e-06 -4.7289138e-06) to (7.2536946 7.2536945 7.2536946) with tilt (3.8623267e-13 3.1938449e-08 -1.740652e-12) triclinic box = (-4.7265488e-06 -4.6195057e-06 -4.7289138e-06) to (7.2536946 7.2536945 7.2536946) with tilt (3.8623267e-13 3.1946446e-08 -1.740652e-12) triclinic box = (-4.7265488e-06 -4.6195057e-06 -4.7289138e-06) to (7.2536946 7.2536945 7.2536946) with tilt (3.8623267e-13 3.1946446e-08 -1.7410878e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18070075 estimated absolute RMS force accuracy = 1.558409e-05 estimated relative force accuracy = 1.0822551e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.028223918 -12.036096 382275.82 315662.82 382641.87 0.0099850107 5519.2757 0.010371589 -12.036096 382275.82 315662.82 382641.87 0.0099850107 5519.2757 0.010371589 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 1168 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.727732e-06 -4.6195057e-06 -4.7289138e-06) to (7.2555103 7.2536945 7.2536946) with tilt (3.8623267e-13 3.1946446e-08 -1.7410878e-12) triclinic box = (-4.727732e-06 -4.620662e-06 -4.7289138e-06) to (7.2555103 7.2555102 7.2536946) with tilt (3.8623267e-13 3.1946446e-08 -1.7410878e-12) triclinic box = (-4.727732e-06 -4.620662e-06 -4.7300975e-06) to (7.2555103 7.2555102 7.2555103) with tilt (3.8623267e-13 3.1946446e-08 -1.7410878e-12) triclinic box = (-4.727732e-06 -4.620662e-06 -4.7300975e-06) to (7.2555103 7.2555102 7.2555103) with tilt (3.8632934e-13 3.1946446e-08 -1.7410878e-12) triclinic box = (-4.727732e-06 -4.620662e-06 -4.7300975e-06) to (7.2555103 7.2555102 7.2555103) with tilt (3.8632934e-13 3.1954442e-08 -1.7410878e-12) triclinic box = (-4.727732e-06 -4.620662e-06 -4.7300975e-06) to (7.2555103 7.2555102 7.2555103) with tilt (3.8632934e-13 3.1954442e-08 -1.7415236e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18069816 estimated absolute RMS force accuracy = 1.5583235e-05 estimated relative force accuracy = 1.0821957e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.022821958 -12.034958 381364.75 314839.84 381730.79 0.0032018449 5559.5772 0.0091931028 -12.034958 381364.75 314839.84 381730.79 0.0032018449 5559.5772 0.0091931028 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 1167.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7289151e-06 -4.620662e-06 -4.7300975e-06) to (7.257326 7.2555102 7.2555103) with tilt (3.8632934e-13 3.1954442e-08 -1.7415236e-12) triclinic box = (-4.7289151e-06 -4.6218183e-06 -4.7300975e-06) to (7.257326 7.2573259 7.2555103) with tilt (3.8632934e-13 3.1954442e-08 -1.7415236e-12) triclinic box = (-4.7289151e-06 -4.6218183e-06 -4.7312812e-06) to (7.257326 7.2573259 7.257326) with tilt (3.8632934e-13 3.1954442e-08 -1.7415236e-12) triclinic box = (-4.7289151e-06 -4.6218183e-06 -4.7312812e-06) to (7.257326 7.2573259 7.257326) with tilt (3.8642602e-13 3.1954442e-08 -1.7415236e-12) triclinic box = (-4.7289151e-06 -4.6218183e-06 -4.7312812e-06) to (7.257326 7.2573259 7.257326) with tilt (3.8642602e-13 3.1962439e-08 -1.7415236e-12) triclinic box = (-4.7289151e-06 -4.6218183e-06 -4.7312812e-06) to (7.257326 7.2573259 7.257326) with tilt (3.8642602e-13 3.1962439e-08 -1.7419594e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18069556 estimated absolute RMS force accuracy = 1.558238e-05 estimated relative force accuracy = 1.0821364e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.017430582 -12.033806 380456.56 314019.82 380822.8 -0.010308682 5599.4732 -0.0028987845 -12.033806 380456.56 314019.82 380822.8 -0.010308682 5599.4732 -0.0028987845 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 1167.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7300982e-06 -4.6218183e-06 -4.7312812e-06) to (7.2591417 7.2573259 7.257326) with tilt (3.8642602e-13 3.1962439e-08 -1.7419594e-12) triclinic box = (-4.7300982e-06 -4.6229746e-06 -4.7312812e-06) to (7.2591417 7.2591416 7.257326) with tilt (3.8642602e-13 3.1962439e-08 -1.7419594e-12) triclinic box = (-4.7300982e-06 -4.6229746e-06 -4.7324649e-06) to (7.2591417 7.2591416 7.2591417) with tilt (3.8642602e-13 3.1962439e-08 -1.7419594e-12) triclinic box = (-4.7300982e-06 -4.6229746e-06 -4.7324649e-06) to (7.2591417 7.2591416 7.2591417) with tilt (3.865227e-13 3.1962439e-08 -1.7419594e-12) triclinic box = (-4.7300982e-06 -4.6229746e-06 -4.7324649e-06) to (7.2591417 7.2591416 7.2591417) with tilt (3.865227e-13 3.1970436e-08 -1.7419594e-12) triclinic box = (-4.7300982e-06 -4.6229746e-06 -4.7324649e-06) to (7.2591417 7.2591416 7.2591417) with tilt (3.865227e-13 3.1970436e-08 -1.7423952e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18069296 estimated absolute RMS force accuracy = 1.5581526e-05 estimated relative force accuracy = 1.0820771e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.012052947 -12.032667 379550.55 313201.14 379915.41 -0.0012542203 5639.2649 -0.010588984 -12.032667 379550.55 313201.14 379915.41 -0.0012542203 5639.2649 -0.010588984 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 1167.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7312813e-06 -4.6229746e-06 -4.7324649e-06) to (7.2609574 7.2591416 7.2591417) with tilt (3.865227e-13 3.1970436e-08 -1.7423952e-12) triclinic box = (-4.7312813e-06 -4.624131e-06 -4.7324649e-06) to (7.2609574 7.2609573 7.2591417) with tilt (3.865227e-13 3.1970436e-08 -1.7423952e-12) triclinic box = (-4.7312813e-06 -4.624131e-06 -4.7336486e-06) to (7.2609574 7.2609573 7.2609574) with tilt (3.865227e-13 3.1970436e-08 -1.7423952e-12) triclinic box = (-4.7312813e-06 -4.624131e-06 -4.7336486e-06) to (7.2609574 7.2609573 7.2609574) with tilt (3.8661938e-13 3.1970436e-08 -1.7423952e-12) triclinic box = (-4.7312813e-06 -4.624131e-06 -4.7336486e-06) to (7.2609574 7.2609573 7.2609574) with tilt (3.8661938e-13 3.1978432e-08 -1.7423952e-12) triclinic box = (-4.7312813e-06 -4.624131e-06 -4.7336486e-06) to (7.2609574 7.2609573 7.2609574) with tilt (3.8661938e-13 3.1978432e-08 -1.7428311e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18069037 estimated absolute RMS force accuracy = 1.5580674e-05 estimated relative force accuracy = 1.0820179e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.0066976851 -12.03152 378646.76 312384.38 379010.46 0.0028441652 5678.8768 -0.0061097639 -12.03152 378646.76 312384.38 379010.46 0.0028441652 5678.8768 -0.0061097639 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 1167 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7324644e-06 -4.624131e-06 -4.7336486e-06) to (7.2627731 7.2609573 7.2609574) with tilt (3.8661938e-13 3.1978432e-08 -1.7428311e-12) triclinic box = (-4.7324644e-06 -4.6252873e-06 -4.7336486e-06) to (7.2627731 7.262773 7.2609574) with tilt (3.8661938e-13 3.1978432e-08 -1.7428311e-12) triclinic box = (-4.7324644e-06 -4.6252873e-06 -4.7348323e-06) to (7.2627731 7.262773 7.2627731) with tilt (3.8661938e-13 3.1978432e-08 -1.7428311e-12) triclinic box = (-4.7324644e-06 -4.6252873e-06 -4.7348323e-06) to (7.2627731 7.262773 7.2627731) with tilt (3.8671606e-13 3.1978432e-08 -1.7428311e-12) triclinic box = (-4.7324644e-06 -4.6252873e-06 -4.7348323e-06) to (7.2627731 7.262773 7.2627731) with tilt (3.8671606e-13 3.1986429e-08 -1.7428311e-12) triclinic box = (-4.7324644e-06 -4.6252873e-06 -4.7348323e-06) to (7.2627731 7.262773 7.2627731) with tilt (3.8671606e-13 3.1986429e-08 -1.7432669e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068777 estimated absolute RMS force accuracy = 1.5579822e-05 estimated relative force accuracy = 1.0819587e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.0025285518 -12.03037 377744.94 311569.52 378107.68 0.0018759372 5718.3801 0.0082161801 -12.03037 377744.94 311569.52 378107.68 0.0018759372 5718.3801 0.0082161801 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 1166.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7336475e-06 -4.6252873e-06 -4.7348323e-06) to (7.2645888 7.262773 7.2627731) with tilt (3.8671606e-13 3.1986429e-08 -1.7432669e-12) triclinic box = (-4.7336475e-06 -4.6264436e-06 -4.7348323e-06) to (7.2645888 7.2645886 7.2627731) with tilt (3.8671606e-13 3.1986429e-08 -1.7432669e-12) triclinic box = (-4.7336475e-06 -4.6264436e-06 -4.736016e-06) to (7.2645888 7.2645886 7.2645888) with tilt (3.8671606e-13 3.1986429e-08 -1.7432669e-12) triclinic box = (-4.7336475e-06 -4.6264436e-06 -4.736016e-06) to (7.2645888 7.2645886 7.2645888) with tilt (3.8681274e-13 3.1986429e-08 -1.7432669e-12) triclinic box = (-4.7336475e-06 -4.6264436e-06 -4.736016e-06) to (7.2645888 7.2645886 7.2645888) with tilt (3.8681274e-13 3.1994425e-08 -1.7432669e-12) triclinic box = (-4.7336475e-06 -4.6264436e-06 -4.736016e-06) to (7.2645888 7.2645886 7.2645888) with tilt (3.8681274e-13 3.1994425e-08 -1.7437027e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068518 estimated absolute RMS force accuracy = 1.557897e-05 estimated relative force accuracy = 1.0818996e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.005141031 -12.029209 376845.11 310758.01 377207.18 -0.0075093372 5757.4551 -0.023780159 -12.029209 376845.11 310758.01 377207.18 -0.0075093372 5757.4551 -0.023780159 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 1165.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7348307e-06 -4.6264436e-06 -4.736016e-06) to (7.2664044 7.2645886 7.2645888) with tilt (3.8681274e-13 3.1994425e-08 -1.7437027e-12) triclinic box = (-4.7348307e-06 -4.6275999e-06 -4.736016e-06) to (7.2664044 7.2664043 7.2645888) with tilt (3.8681274e-13 3.1994425e-08 -1.7437027e-12) triclinic box = (-4.7348307e-06 -4.6275999e-06 -4.7371997e-06) to (7.2664044 7.2664043 7.2664044) with tilt (3.8681274e-13 3.1994425e-08 -1.7437027e-12) triclinic box = (-4.7348307e-06 -4.6275999e-06 -4.7371997e-06) to (7.2664044 7.2664043 7.2664044) with tilt (3.8690942e-13 3.1994425e-08 -1.7437027e-12) triclinic box = (-4.7348307e-06 -4.6275999e-06 -4.7371997e-06) to (7.2664044 7.2664043 7.2664044) with tilt (3.8690942e-13 3.2002422e-08 -1.7437027e-12) triclinic box = (-4.7348307e-06 -4.6275999e-06 -4.7371997e-06) to (7.2664044 7.2664043 7.2664044) with tilt (3.8690942e-13 3.2002422e-08 -1.7441385e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068259 estimated absolute RMS force accuracy = 1.557812e-05 estimated relative force accuracy = 1.0818406e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.010498414 -12.028069 375945.89 309945.71 376307.1 0.025882313 5796.7495 -0.012788255 -12.028069 375945.89 309945.71 376307.1 0.025882313 5796.7495 -0.012788255 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 1165.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7360138e-06 -4.6275999e-06 -4.7371997e-06) to (7.2682201 7.2664043 7.2664044) with tilt (3.8690942e-13 3.2002422e-08 -1.7441385e-12) triclinic box = (-4.7360138e-06 -4.6287563e-06 -4.7371997e-06) to (7.2682201 7.26822 7.2664044) with tilt (3.8690942e-13 3.2002422e-08 -1.7441385e-12) triclinic box = (-4.7360138e-06 -4.6287563e-06 -4.7383834e-06) to (7.2682201 7.26822 7.2682201) with tilt (3.8690942e-13 3.2002422e-08 -1.7441385e-12) triclinic box = (-4.7360138e-06 -4.6287563e-06 -4.7383834e-06) to (7.2682201 7.26822 7.2682201) with tilt (3.870061e-13 3.2002422e-08 -1.7441385e-12) triclinic box = (-4.7360138e-06 -4.6287563e-06 -4.7383834e-06) to (7.2682201 7.26822 7.2682201) with tilt (3.870061e-13 3.2010419e-08 -1.7441385e-12) triclinic box = (-4.7360138e-06 -4.6287563e-06 -4.7383834e-06) to (7.2682201 7.26822 7.2682201) with tilt (3.870061e-13 3.2010419e-08 -1.7445743e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18067999 estimated absolute RMS force accuracy = 1.557727e-05 estimated relative force accuracy = 1.0817816e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.015830428 -12.026912 375050.49 309136.5 375409.87 -0.01425748 5835.6373 0.017927402 -12.026912 375050.49 309136.5 375409.87 -0.01425748 5835.6373 0.017927402 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 1164.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7371969e-06 -4.6287563e-06 -4.7383834e-06) to (7.2700358 7.26822 7.2682201) with tilt (3.870061e-13 3.2010419e-08 -1.7445743e-12) triclinic box = (-4.7371969e-06 -4.6299126e-06 -4.7383834e-06) to (7.2700358 7.2700357 7.2682201) with tilt (3.870061e-13 3.2010419e-08 -1.7445743e-12) triclinic box = (-4.7371969e-06 -4.6299126e-06 -4.7395671e-06) to (7.2700358 7.2700357 7.2700358) with tilt (3.870061e-13 3.2010419e-08 -1.7445743e-12) triclinic box = (-4.7371969e-06 -4.6299126e-06 -4.7395671e-06) to (7.2700358 7.2700357 7.2700358) with tilt (3.8710278e-13 3.2010419e-08 -1.7445743e-12) triclinic box = (-4.7371969e-06 -4.6299126e-06 -4.7395671e-06) to (7.2700358 7.2700357 7.2700358) with tilt (3.8710278e-13 3.2018415e-08 -1.7445743e-12) triclinic box = (-4.7371969e-06 -4.6299126e-06 -4.7395671e-06) to (7.2700358 7.2700357 7.2700358) with tilt (3.8710278e-13 3.2018415e-08 -1.7450101e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806774 estimated absolute RMS force accuracy = 1.5576422e-05 estimated relative force accuracy = 1.0817226e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.021151463 -12.025745 374156.52 308329.72 374515.79 -0.015090349 5874.5459 0.010522404 -12.025745 374156.52 308329.72 374515.79 -0.015090349 5874.5459 0.010522404 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 1163.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.73838e-06 -4.6299126e-06 -4.7395671e-06) to (7.2718515 7.2700357 7.2700358) with tilt (3.8710278e-13 3.2018415e-08 -1.7450101e-12) triclinic box = (-4.73838e-06 -4.6310689e-06 -4.7395671e-06) to (7.2718515 7.2718514 7.2700358) with tilt (3.8710278e-13 3.2018415e-08 -1.7450101e-12) triclinic box = (-4.73838e-06 -4.6310689e-06 -4.7407508e-06) to (7.2718515 7.2718514 7.2718515) with tilt (3.8710278e-13 3.2018415e-08 -1.7450101e-12) triclinic box = (-4.73838e-06 -4.6310689e-06 -4.7407508e-06) to (7.2718515 7.2718514 7.2718515) with tilt (3.8719946e-13 3.2018415e-08 -1.7450101e-12) triclinic box = (-4.73838e-06 -4.6310689e-06 -4.7407508e-06) to (7.2718515 7.2718514 7.2718515) with tilt (3.8719946e-13 3.2026412e-08 -1.7450101e-12) triclinic box = (-4.73838e-06 -4.6310689e-06 -4.7407508e-06) to (7.2718515 7.2718514 7.2718515) with tilt (3.8719946e-13 3.2026412e-08 -1.745446e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18067481 estimated absolute RMS force accuracy = 1.5575574e-05 estimated relative force accuracy = 1.0816637e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.026460528 -12.024591 373263.91 307523.64 373623.11 -0.010951849 5913.5413 5.1358228e-05 -12.024591 373263.91 307523.64 373623.11 -0.010951849 5913.5413 5.1358228e-05 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 1163.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7395631e-06 -4.6310689e-06 -4.7407508e-06) to (7.2736672 7.2718514 7.2718515) with tilt (3.8719946e-13 3.2026412e-08 -1.745446e-12) triclinic box = (-4.7395631e-06 -4.6322252e-06 -4.7407508e-06) to (7.2736672 7.2736671 7.2718515) with tilt (3.8719946e-13 3.2026412e-08 -1.745446e-12) triclinic box = (-4.7395631e-06 -4.6322252e-06 -4.7419345e-06) to (7.2736672 7.2736671 7.2736672) with tilt (3.8719946e-13 3.2026412e-08 -1.745446e-12) triclinic box = (-4.7395631e-06 -4.6322252e-06 -4.7419345e-06) to (7.2736672 7.2736671 7.2736672) with tilt (3.8729613e-13 3.2026412e-08 -1.745446e-12) triclinic box = (-4.7395631e-06 -4.6322252e-06 -4.7419345e-06) to (7.2736672 7.2736671 7.2736672) with tilt (3.8729613e-13 3.2034408e-08 -1.745446e-12) triclinic box = (-4.7395631e-06 -4.6322252e-06 -4.7419345e-06) to (7.2736672 7.2736671 7.2736672) with tilt (3.8729613e-13 3.2034408e-08 -1.7458818e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18067222 estimated absolute RMS force accuracy = 1.5574726e-05 estimated relative force accuracy = 1.0816049e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.031750966 -12.023436 372373.45 306719.75 372731.15 0.011418428 5952.1708 0.0043233419 -12.023436 372373.45 306719.75 372731.15 0.011418428 5952.1708 0.0043233419 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 1161.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7407462e-06 -4.6322252e-06 -4.7419345e-06) to (7.2754829 7.2736671 7.2736672) with tilt (3.8729613e-13 3.2034408e-08 -1.7458818e-12) triclinic box = (-4.7407462e-06 -4.6333815e-06 -4.7419345e-06) to (7.2754829 7.2754828 7.2736672) with tilt (3.8729613e-13 3.2034408e-08 -1.7458818e-12) triclinic box = (-4.7407462e-06 -4.6333815e-06 -4.7431183e-06) to (7.2754829 7.2754828 7.2754829) with tilt (3.8729613e-13 3.2034408e-08 -1.7458818e-12) triclinic box = (-4.7407462e-06 -4.6333815e-06 -4.7431183e-06) to (7.2754829 7.2754828 7.2754829) with tilt (3.8739281e-13 3.2034408e-08 -1.7458818e-12) triclinic box = (-4.7407462e-06 -4.6333815e-06 -4.7431183e-06) to (7.2754829 7.2754828 7.2754829) with tilt (3.8739281e-13 3.2042405e-08 -1.7458818e-12) triclinic box = (-4.7407462e-06 -4.6333815e-06 -4.7431183e-06) to (7.2754829 7.2754828 7.2754829) with tilt (3.8739281e-13 3.2042405e-08 -1.7463176e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18066963 estimated absolute RMS force accuracy = 1.557388e-05 estimated relative force accuracy = 1.0815461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.037033944 -12.022266 371485.45 305918.12 371842.36 -0.0038661003 5990.7034 0.019453769 -12.022266 371485.45 305918.12 371842.36 -0.0038661003 5990.7034 0.019453769 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 1161 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7419294e-06 -4.6333815e-06 -4.7431183e-06) to (7.2772986 7.2754828 7.2754829) with tilt (3.8739281e-13 3.2042405e-08 -1.7463176e-12) triclinic box = (-4.7419294e-06 -4.6345379e-06 -4.7431183e-06) to (7.2772986 7.2772985 7.2754829) with tilt (3.8739281e-13 3.2042405e-08 -1.7463176e-12) triclinic box = (-4.7419294e-06 -4.6345379e-06 -4.744302e-06) to (7.2772986 7.2772985 7.2772986) with tilt (3.8739281e-13 3.2042405e-08 -1.7463176e-12) triclinic box = (-4.7419294e-06 -4.6345379e-06 -4.744302e-06) to (7.2772986 7.2772985 7.2772986) with tilt (3.8748949e-13 3.2042405e-08 -1.7463176e-12) triclinic box = (-4.7419294e-06 -4.6345379e-06 -4.744302e-06) to (7.2772986 7.2772985 7.2772986) with tilt (3.8748949e-13 3.2050402e-08 -1.7463176e-12) triclinic box = (-4.7419294e-06 -4.6345379e-06 -4.744302e-06) to (7.2772986 7.2772985 7.2772986) with tilt (3.8748949e-13 3.2050402e-08 -1.7467534e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18066704 estimated absolute RMS force accuracy = 1.5573034e-05 estimated relative force accuracy = 1.0814874e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.042294552 -12.021099 370600.06 305118.07 370955.37 -0.0039858789 6029.2241 0.0026931477 -12.021099 370600.06 305118.07 370955.37 -0.0039858789 6029.2241 0.0026931477 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 1160.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7431125e-06 -4.6345379e-06 -4.744302e-06) to (7.2791143 7.2772985 7.2772986) with tilt (3.8748949e-13 3.2050402e-08 -1.7467534e-12) triclinic box = (-4.7431125e-06 -4.6356942e-06 -4.744302e-06) to (7.2791143 7.2791142 7.2772986) with tilt (3.8748949e-13 3.2050402e-08 -1.7467534e-12) triclinic box = (-4.7431125e-06 -4.6356942e-06 -4.7454857e-06) to (7.2791143 7.2791142 7.2791143) with tilt (3.8748949e-13 3.2050402e-08 -1.7467534e-12) triclinic box = (-4.7431125e-06 -4.6356942e-06 -4.7454857e-06) to (7.2791143 7.2791142 7.2791143) with tilt (3.8758617e-13 3.2050402e-08 -1.7467534e-12) triclinic box = (-4.7431125e-06 -4.6356942e-06 -4.7454857e-06) to (7.2791143 7.2791142 7.2791143) with tilt (3.8758617e-13 3.2058398e-08 -1.7467534e-12) triclinic box = (-4.7431125e-06 -4.6356942e-06 -4.7454857e-06) to (7.2791143 7.2791142 7.2791143) with tilt (3.8758617e-13 3.2058398e-08 -1.7471892e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18066445 estimated absolute RMS force accuracy = 1.557219e-05 estimated relative force accuracy = 1.0814287e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.047541182 -12.01994 369714.27 304318.38 370068.74 0.0069553978 6067.1558 -0.0019477686 -12.01994 369714.27 304318.38 370068.74 0.0069553978 6067.1558 -0.0019477686 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 1159.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7442956e-06 -4.6356942e-06 -4.7454857e-06) to (7.28093 7.2791142 7.2791143) with tilt (3.8758617e-13 3.2058398e-08 -1.7471892e-12) triclinic box = (-4.7442956e-06 -4.6368505e-06 -4.7454857e-06) to (7.28093 7.2809299 7.2791143) with tilt (3.8758617e-13 3.2058398e-08 -1.7471892e-12) triclinic box = (-4.7442956e-06 -4.6368505e-06 -4.7466694e-06) to (7.28093 7.2809299 7.28093) with tilt (3.8758617e-13 3.2058398e-08 -1.7471892e-12) triclinic box = (-4.7442956e-06 -4.6368505e-06 -4.7466694e-06) to (7.28093 7.2809299 7.28093) with tilt (3.8768285e-13 3.2058398e-08 -1.7471892e-12) triclinic box = (-4.7442956e-06 -4.6368505e-06 -4.7466694e-06) to (7.28093 7.2809299 7.28093) with tilt (3.8768285e-13 3.2066395e-08 -1.7471892e-12) triclinic box = (-4.7442956e-06 -4.6368505e-06 -4.7466694e-06) to (7.28093 7.2809299 7.28093) with tilt (3.8768285e-13 3.2066395e-08 -1.747625e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18066186 estimated absolute RMS force accuracy = 1.5571346e-05 estimated relative force accuracy = 1.0813701e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.052775129 -12.018767 368831.87 303522.54 369185.77 -0.011346411 6105.5107 0.0029407173 -12.018767 368831.87 303522.54 369185.77 -0.011346411 6105.5107 0.0029407173 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 1157.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7454787e-06 -4.6368505e-06 -4.7466694e-06) to (7.2827457 7.2809299 7.28093) with tilt (3.8768285e-13 3.2066395e-08 -1.747625e-12) triclinic box = (-4.7454787e-06 -4.6380068e-06 -4.7466694e-06) to (7.2827457 7.2827456 7.28093) with tilt (3.8768285e-13 3.2066395e-08 -1.747625e-12) triclinic box = (-4.7454787e-06 -4.6380068e-06 -4.7478531e-06) to (7.2827457 7.2827456 7.2827457) with tilt (3.8768285e-13 3.2066395e-08 -1.747625e-12) triclinic box = (-4.7454787e-06 -4.6380068e-06 -4.7478531e-06) to (7.2827457 7.2827456 7.2827457) with tilt (3.8777953e-13 3.2066395e-08 -1.747625e-12) triclinic box = (-4.7454787e-06 -4.6380068e-06 -4.7478531e-06) to (7.2827457 7.2827456 7.2827457) with tilt (3.8777953e-13 3.2074392e-08 -1.747625e-12) triclinic box = (-4.7454787e-06 -4.6380068e-06 -4.7478531e-06) to (7.2827457 7.2827456 7.2827457) with tilt (3.8777953e-13 3.2074392e-08 -1.7480609e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18065927 estimated absolute RMS force accuracy = 1.5570502e-05 estimated relative force accuracy = 1.0813115e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.058003171 -12.0176 367951.07 302727.51 368304.72 0.0070033792 6143.5429 0.0053866139 -12.0176 367951.07 302727.51 368304.72 0.0070033792 6143.5429 0.0053866139 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23140 ave 23140 max 23140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23140 Ave neighs/atom = 1157 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7466618e-06 -4.6380068e-06 -4.7478531e-06) to (7.2845614 7.2827456 7.2827457) with tilt (3.8777953e-13 3.2074392e-08 -1.7480609e-12) triclinic box = (-4.7466618e-06 -4.6391631e-06 -4.7478531e-06) to (7.2845614 7.2845613 7.2827457) with tilt (3.8777953e-13 3.2074392e-08 -1.7480609e-12) triclinic box = (-4.7466618e-06 -4.6391631e-06 -4.7490368e-06) to (7.2845614 7.2845613 7.2845614) with tilt (3.8777953e-13 3.2074392e-08 -1.7480609e-12) triclinic box = (-4.7466618e-06 -4.6391631e-06 -4.7490368e-06) to (7.2845614 7.2845613 7.2845614) with tilt (3.8787621e-13 3.2074392e-08 -1.7480609e-12) triclinic box = (-4.7466618e-06 -4.6391631e-06 -4.7490368e-06) to (7.2845614 7.2845613 7.2845614) with tilt (3.8787621e-13 3.2082388e-08 -1.7480609e-12) triclinic box = (-4.7466618e-06 -4.6391631e-06 -4.7490368e-06) to (7.2845614 7.2845613 7.2845614) with tilt (3.8787621e-13 3.2082388e-08 -1.7484967e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18065669 estimated absolute RMS force accuracy = 1.556966e-05 estimated relative force accuracy = 1.081253e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.063202401 -12.016424 367072.33 301934.49 367424.36 0.0066531457 6181.4006 0.023534958 -12.016424 367072.33 301934.49 367424.36 0.0066531457 6181.4006 0.023534958 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 1156.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7478449e-06 -4.6391631e-06 -4.7490368e-06) to (7.2863771 7.2845613 7.2845614) with tilt (3.8787621e-13 3.2082388e-08 -1.7484967e-12) triclinic box = (-4.7478449e-06 -4.6403195e-06 -4.7490368e-06) to (7.2863771 7.286377 7.2845614) with tilt (3.8787621e-13 3.2082388e-08 -1.7484967e-12) triclinic box = (-4.7478449e-06 -4.6403195e-06 -4.7502205e-06) to (7.2863771 7.286377 7.2863771) with tilt (3.8787621e-13 3.2082388e-08 -1.7484967e-12) triclinic box = (-4.7478449e-06 -4.6403195e-06 -4.7502205e-06) to (7.2863771 7.286377 7.2863771) with tilt (3.8797289e-13 3.2082388e-08 -1.7484967e-12) triclinic box = (-4.7478449e-06 -4.6403195e-06 -4.7502205e-06) to (7.2863771 7.286377 7.2863771) with tilt (3.8797289e-13 3.2090385e-08 -1.7484967e-12) triclinic box = (-4.7478449e-06 -4.6403195e-06 -4.7502205e-06) to (7.2863771 7.286377 7.2863771) with tilt (3.8797289e-13 3.2090385e-08 -1.7489325e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806541 estimated absolute RMS force accuracy = 1.5568818e-05 estimated relative force accuracy = 1.0811946e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.068400354 -12.015247 366195.63 301144.2 366546.79 -0.0054169865 6219.3385 0.003011344 -12.015247 366195.63 301144.2 366546.79 -0.0054169865 6219.3385 0.003011344 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 1156.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7490281e-06 -4.6403195e-06 -4.7502205e-06) to (7.2881928 7.286377 7.2863771) with tilt (3.8797289e-13 3.2090385e-08 -1.7489325e-12) triclinic box = (-4.7490281e-06 -4.6414758e-06 -4.7502205e-06) to (7.2881928 7.2881927 7.2863771) with tilt (3.8797289e-13 3.2090385e-08 -1.7489325e-12) triclinic box = (-4.7490281e-06 -4.6414758e-06 -4.7514042e-06) to (7.2881928 7.2881927 7.2881928) with tilt (3.8797289e-13 3.2090385e-08 -1.7489325e-12) triclinic box = (-4.7490281e-06 -4.6414758e-06 -4.7514042e-06) to (7.2881928 7.2881927 7.2881928) with tilt (3.8806957e-13 3.2090385e-08 -1.7489325e-12) triclinic box = (-4.7490281e-06 -4.6414758e-06 -4.7514042e-06) to (7.2881928 7.2881927 7.2881928) with tilt (3.8806957e-13 3.2098381e-08 -1.7489325e-12) triclinic box = (-4.7490281e-06 -4.6414758e-06 -4.7514042e-06) to (7.2881928 7.2881927 7.2881928) with tilt (3.8806957e-13 3.2098381e-08 -1.7493683e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18065151 estimated absolute RMS force accuracy = 1.5567978e-05 estimated relative force accuracy = 1.0811362e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.073584038 -12.01408 365320.26 300354.57 365671.22 -0.017618767 6257.0878 -0.002397004 -12.01408 365320.26 300354.57 365671.22 -0.017618767 6257.0878 -0.002397004 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 1156 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7502112e-06 -4.6414758e-06 -4.7514042e-06) to (7.2900085 7.2881927 7.2881928) with tilt (3.8806957e-13 3.2098381e-08 -1.7493683e-12) triclinic box = (-4.7502112e-06 -4.6426321e-06 -4.7514042e-06) to (7.2900085 7.2900084 7.2881928) with tilt (3.8806957e-13 3.2098381e-08 -1.7493683e-12) triclinic box = (-4.7502112e-06 -4.6426321e-06 -4.7525879e-06) to (7.2900085 7.2900084 7.2900085) with tilt (3.8806957e-13 3.2098381e-08 -1.7493683e-12) triclinic box = (-4.7502112e-06 -4.6426321e-06 -4.7525879e-06) to (7.2900085 7.2900084 7.2900085) with tilt (3.8816625e-13 3.2098381e-08 -1.7493683e-12) triclinic box = (-4.7502112e-06 -4.6426321e-06 -4.7525879e-06) to (7.2900085 7.2900084 7.2900085) with tilt (3.8816625e-13 3.2106378e-08 -1.7493683e-12) triclinic box = (-4.7502112e-06 -4.6426321e-06 -4.7525879e-06) to (7.2900085 7.2900084 7.2900085) with tilt (3.8816625e-13 3.2106378e-08 -1.7498041e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18064893 estimated absolute RMS force accuracy = 1.5567138e-05 estimated relative force accuracy = 1.0810779e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.078752314 -12.012894 364448.46 299567.99 364798.28 0.0075865913 6294.4742 8.6957647e-05 -12.012894 364448.46 299567.99 364798.28 0.0075865913 6294.4742 8.6957647e-05 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 1155.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7513943e-06 -4.6426321e-06 -4.7525879e-06) to (7.2918242 7.2900084 7.2900085) with tilt (3.8816625e-13 3.2106378e-08 -1.7498041e-12) triclinic box = (-4.7513943e-06 -4.6437884e-06 -4.7525879e-06) to (7.2918242 7.291824 7.2900085) with tilt (3.8816625e-13 3.2106378e-08 -1.7498041e-12) triclinic box = (-4.7513943e-06 -4.6437884e-06 -4.7537716e-06) to (7.2918242 7.291824 7.2918242) with tilt (3.8816625e-13 3.2106378e-08 -1.7498041e-12) triclinic box = (-4.7513943e-06 -4.6437884e-06 -4.7537716e-06) to (7.2918242 7.291824 7.2918242) with tilt (3.8826292e-13 3.2106378e-08 -1.7498041e-12) triclinic box = (-4.7513943e-06 -4.6437884e-06 -4.7537716e-06) to (7.2918242 7.291824 7.2918242) with tilt (3.8826292e-13 3.2114375e-08 -1.7498041e-12) triclinic box = (-4.7513943e-06 -4.6437884e-06 -4.7537716e-06) to (7.2918242 7.291824 7.2918242) with tilt (3.8826292e-13 3.2114375e-08 -1.7502399e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18064634 estimated absolute RMS force accuracy = 1.5566298e-05 estimated relative force accuracy = 1.0810196e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.08390195 -12.011712 363577.52 298782.89 363927.03 0.013790197 6331.1259 -0.0021987508 -12.011712 363577.52 298782.89 363927.03 0.013790197 6331.1259 -0.0021987508 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 1155.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7525774e-06 -4.6437884e-06 -4.7537716e-06) to (7.2936398 7.291824 7.2918242) with tilt (3.8826292e-13 3.2114375e-08 -1.7502399e-12) triclinic box = (-4.7525774e-06 -4.6449448e-06 -4.7537716e-06) to (7.2936398 7.2936397 7.2918242) with tilt (3.8826292e-13 3.2114375e-08 -1.7502399e-12) triclinic box = (-4.7525774e-06 -4.6449448e-06 -4.7549553e-06) to (7.2936398 7.2936397 7.2936398) with tilt (3.8826292e-13 3.2114375e-08 -1.7502399e-12) triclinic box = (-4.7525774e-06 -4.6449448e-06 -4.7549553e-06) to (7.2936398 7.2936397 7.2936398) with tilt (3.883596e-13 3.2114375e-08 -1.7502399e-12) triclinic box = (-4.7525774e-06 -4.6449448e-06 -4.7549553e-06) to (7.2936398 7.2936397 7.2936398) with tilt (3.883596e-13 3.2122371e-08 -1.7502399e-12) triclinic box = (-4.7525774e-06 -4.6449448e-06 -4.7549553e-06) to (7.2936398 7.2936397 7.2936398) with tilt (3.883596e-13 3.2122371e-08 -1.7506758e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18064376 estimated absolute RMS force accuracy = 1.556546e-05 estimated relative force accuracy = 1.0809614e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.089043152 -12.010535 362709.59 297998.79 363056.92 -0.0028013061 6367.9093 -0.0088754066 -12.010535 362709.59 297998.79 363056.92 -0.0028013061 6367.9093 -0.0088754066 Loop time of 9.82e-07 on 1 procs for 0 steps with 20 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 1155 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7537605e-06 -4.6449448e-06 -4.7549553e-06) to (7.2954555 7.2936397 7.2936398) with tilt (3.883596e-13 3.2122371e-08 -1.7506758e-12) triclinic box = (-4.7537605e-06 -4.6461011e-06 -4.7549553e-06) to (7.2954555 7.2954554 7.2936398) with tilt (3.883596e-13 3.2122371e-08 -1.7506758e-12) triclinic box = (-4.7537605e-06 -4.6461011e-06 -4.756139e-06) to (7.2954555 7.2954554 7.2954555) with tilt (3.883596e-13 3.2122371e-08 -1.7506758e-12) triclinic box = (-4.7537605e-06 -4.6461011e-06 -4.756139e-06) to (7.2954555 7.2954554 7.2954555) with tilt (3.8845628e-13 3.2122371e-08 -1.7506758e-12) triclinic box = (-4.7537605e-06 -4.6461011e-06 -4.756139e-06) to (7.2954555 7.2954554 7.2954555) with tilt (3.8845628e-13 3.2130368e-08 -1.7506758e-12) triclinic box = (-4.7537605e-06 -4.6461011e-06 -4.756139e-06) to (7.2954555 7.2954554 7.2954555) with tilt (3.8845628e-13 3.2130368e-08 -1.7511116e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18064118 estimated absolute RMS force accuracy = 1.5564622e-05 estimated relative force accuracy = 1.0809032e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.094162508 -12.009353 361841.06 297216.63 362187.64 0.018264945 6404.6115 -0.00023578506 -12.009353 361841.06 297216.63 362187.64 0.018264945 6404.6115 -0.00023578506 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23092 ave 23092 max 23092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23092 Ave neighs/atom = 1154.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7549436e-06 -4.6461011e-06 -4.756139e-06) to (7.2972712 7.2954554 7.2954555) with tilt (3.8845628e-13 3.2130368e-08 -1.7511116e-12) triclinic box = (-4.7549436e-06 -4.6472574e-06 -4.756139e-06) to (7.2972712 7.2972711 7.2954555) with tilt (3.8845628e-13 3.2130368e-08 -1.7511116e-12) triclinic box = (-4.7549436e-06 -4.6472574e-06 -4.7573228e-06) to (7.2972712 7.2972711 7.2972712) with tilt (3.8845628e-13 3.2130368e-08 -1.7511116e-12) triclinic box = (-4.7549436e-06 -4.6472574e-06 -4.7573228e-06) to (7.2972712 7.2972711 7.2972712) with tilt (3.8855296e-13 3.2130368e-08 -1.7511116e-12) triclinic box = (-4.7549436e-06 -4.6472574e-06 -4.7573228e-06) to (7.2972712 7.2972711 7.2972712) with tilt (3.8855296e-13 3.2138364e-08 -1.7511116e-12) triclinic box = (-4.7549436e-06 -4.6472574e-06 -4.7573228e-06) to (7.2972712 7.2972711 7.2972712) with tilt (3.8855296e-13 3.2138364e-08 -1.7515474e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063859 estimated absolute RMS force accuracy = 1.5563785e-05 estimated relative force accuracy = 1.0808451e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.099270294 -12.008158 360975.71 296437.01 361322.22 0.0079867104 6441.6593 -0.0085036047 -12.008158 360975.71 296437.01 361322.22 0.0079867104 6441.6593 -0.0085036047 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23082 ave 23082 max 23082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23082 Ave neighs/atom = 1154.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7561267e-06 -4.6472574e-06 -4.7573228e-06) to (7.2990869 7.2972711 7.2972712) with tilt (3.8855296e-13 3.2138364e-08 -1.7515474e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7573228e-06) to (7.2990869 7.2990868 7.2972712) with tilt (3.8855296e-13 3.2138364e-08 -1.7515474e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8855296e-13 3.2138364e-08 -1.7515474e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2138364e-08 -1.7515474e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2146361e-08 -1.7515474e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2146361e-08 -1.7519832e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063601 estimated absolute RMS force accuracy = 1.5562949e-05 estimated relative force accuracy = 1.080787e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3264 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0.10436624 -12.00697 360113.4 295658.7 360457.5 0.00099688534 6478.3182 -0.018325397 -12.00697 360113.4 295658.7 360457.5 0.00099688534 6478.3182 -0.018325397 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23070 ave 23070 max 23070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23070 Ave neighs/atom = 1153.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 338743.20227271586191 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2146361e-08 -1.7519832e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2146361e-08 -1.7519832e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2146361e-08 -1.7519832e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2146361e-08 -1.7519832e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2146361e-08 -1.7519832e-12) triclinic box = (-4.7561267e-06 -4.6484137e-06 -4.7585065e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8864964e-13 3.2146361e-08 -1.7519832e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063601 estimated absolute RMS force accuracy = 1.5562949e-05 estimated relative force accuracy = 1.080787e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3264 Per MPI rank memory allocation (min/avg/max) = 22.7 | 22.7 | 22.7 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3264 0 -12.00697 360113.4 295658.7 360457.5 0.00099688535 6478.3182 -0.018325396 -12.00697 360113.4 295658.7 360457.5 0.00099688535 6478.3182 -0.018325396 3266 0 -12.00697 360113.39 295658.7 360457.5 0.0035267244 6478.3176 -0.018906162 -12.00697 360113.39 295658.7 360457.5 0.0035267244 6478.3176 -0.018906162 Loop time of 0.0290544 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.0069699407992 -12.006970012895 -12.006970012895 Force two-norm initial, final = 142.98355 142.98354 Force max component initial, final = 87.482223 87.482222 Final line search alpha, max atom move = 8.72108e-12 7.6293945e-10 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024933 | 0.024933 | 0.024933 | 0.0 | 85.81 Bond | 1.044e-05 | 1.044e-05 | 1.044e-05 | 0.0 | 0.04 Kspace | 0.00016515 | 0.00016515 | 0.00016515 | 0.0 | 0.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001656 | 0.001656 | 0.001656 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.436e-06 | 6.436e-06 | 6.436e-06 | 0.0 | 0.02 Other | | 0.002283 | | | 7.86 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23070 ave 23070 max 23070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23070 Ave neighs/atom = 1153.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063601 estimated absolute RMS force accuracy = 1.5562949e-05 estimated relative force accuracy = 1.080787e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3266 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3266 0.10436628 -12.00697 360101.18 295658.7 360432.31 0.0037778435 6475.9144 -0.019802443 -12.00697 360101.18 295658.7 360432.31 0.0037778435 6475.9144 -0.019802443 3306 0.0023388872 -12.007293 364744.53 296832.67 365068.87 0.0077401478 5728.3541 0.0038529384 -12.007293 364744.53 296832.67 365068.87 0.0077401478 5728.3541 0.0038529384 Loop time of 0.0306008 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -12.0069700128951 -12.0072915421335 -12.0072931273699 Force two-norm initial, final = 0.43015306 0.0078232146 Force max component initial, final = 0.10436628 0.0023388872 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028299 | 0.028299 | 0.028299 | 0.0 | 92.48 Bond | 9.244e-06 | 9.244e-06 | 9.244e-06 | 0.0 | 0.03 Kspace | 0.00019588 | 0.00019588 | 0.00019588 | 0.0 | 0.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 6.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001729 | | | 0.56 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23070 ave 23070 max 23070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23070 Ave neighs/atom = 1153.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 81 =========================== Changing box ... triclinic box = (-4.7378819e-06 -4.6529817e-06 -4.7640752e-06) to (7.2625915 7.2990868 7.2990869) with tilt (3.886882e-13 3.234647e-08 -1.7525772e-12) triclinic box = (-4.7378819e-06 -4.6297168e-06 -4.7640752e-06) to (7.2625915 7.2625914 7.2990869) with tilt (3.886882e-13 3.234647e-08 -1.7525772e-12) triclinic box = (-4.7378819e-06 -4.6297168e-06 -4.7402548e-06) to (7.2625915 7.2625914 7.2625915) with tilt (3.886882e-13 3.234647e-08 -1.7525772e-12) triclinic box = (-4.7378819e-06 -4.6297168e-06 -4.7402548e-06) to (7.2625915 7.2625914 7.2625915) with tilt (3.8674476e-13 3.234647e-08 -1.7525772e-12) triclinic box = (-4.7378819e-06 -4.6297168e-06 -4.7402548e-06) to (7.2625915 7.2625914 7.2625915) with tilt (3.8674476e-13 3.2184737e-08 -1.7525772e-12) triclinic box = (-4.7378819e-06 -4.6297168e-06 -4.7402548e-06) to (7.2625915 7.2625914 7.2625915) with tilt (3.8674476e-13 3.2184737e-08 -1.7438143e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068803 estimated absolute RMS force accuracy = 1.5579907e-05 estimated relative force accuracy = 1.0819646e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.11099914 -12.03017 382657.65 312868.46 382997.79 0.029486986 4954.3814 -0.0047100517 -12.03017 382657.65 312868.46 382997.79 0.029486986 4954.3814 -0.0047100517 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23316 ave 23316 max 23316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23316 Ave neighs/atom = 1165.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7390724e-06 -4.6297168e-06 -4.7402548e-06) to (7.2644163 7.2625914 7.2625915) with tilt (3.8674476e-13 3.2184737e-08 -1.7438143e-12) triclinic box = (-4.7390724e-06 -4.6308801e-06 -4.7402548e-06) to (7.2644163 7.2644162 7.2625915) with tilt (3.8674476e-13 3.2184737e-08 -1.7438143e-12) triclinic box = (-4.7390724e-06 -4.6308801e-06 -4.7414459e-06) to (7.2644163 7.2644162 7.2644163) with tilt (3.8674476e-13 3.2184737e-08 -1.7438143e-12) triclinic box = (-4.7390724e-06 -4.6308801e-06 -4.7414459e-06) to (7.2644163 7.2644162 7.2644163) with tilt (3.8684194e-13 3.2184737e-08 -1.7438143e-12) triclinic box = (-4.7390724e-06 -4.6308801e-06 -4.7414459e-06) to (7.2644163 7.2644162 7.2644163) with tilt (3.8684194e-13 3.2192824e-08 -1.7438143e-12) triclinic box = (-4.7390724e-06 -4.6308801e-06 -4.7414459e-06) to (7.2644163 7.2644162 7.2644163) with tilt (3.8684194e-13 3.2192824e-08 -1.7442524e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068543 estimated absolute RMS force accuracy = 1.5579051e-05 estimated relative force accuracy = 1.0819052e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.10537198 -12.029036 381742.79 312050.53 382083.21 0.010738408 4994.3038 0.0042384381 -12.029036 381742.79 312050.53 382083.21 0.010738408 4994.3038 0.0042384381 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 1165.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7402628e-06 -4.6308801e-06 -4.7414459e-06) to (7.266241 7.2644162 7.2644163) with tilt (3.8684194e-13 3.2192824e-08 -1.7442524e-12) triclinic box = (-4.7402628e-06 -4.6320433e-06 -4.7414459e-06) to (7.266241 7.2662409 7.2644163) with tilt (3.8684194e-13 3.2192824e-08 -1.7442524e-12) triclinic box = (-4.7402628e-06 -4.6320433e-06 -4.7426369e-06) to (7.266241 7.2662409 7.266241) with tilt (3.8684194e-13 3.2192824e-08 -1.7442524e-12) triclinic box = (-4.7402628e-06 -4.6320433e-06 -4.7426369e-06) to (7.266241 7.2662409 7.266241) with tilt (3.8693911e-13 3.2192824e-08 -1.7442524e-12) triclinic box = (-4.7402628e-06 -4.6320433e-06 -4.7426369e-06) to (7.266241 7.2662409 7.266241) with tilt (3.8693911e-13 3.2200911e-08 -1.7442524e-12) triclinic box = (-4.7402628e-06 -4.6320433e-06 -4.7426369e-06) to (7.266241 7.2662409 7.266241) with tilt (3.8693911e-13 3.2200911e-08 -1.7446906e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068282 estimated absolute RMS force accuracy = 1.5578197e-05 estimated relative force accuracy = 1.0818459e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.099767624 -12.027919 380830.03 311232.08 381169.02 0.0079062698 5034.1374 0.0037894161 -12.027919 380830.03 311232.08 381169.02 0.0079062698 5034.1374 0.0037894161 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 1165 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7414532e-06 -4.6320433e-06 -4.7426369e-06) to (7.2680658 7.2662409 7.266241) with tilt (3.8693911e-13 3.2200911e-08 -1.7446906e-12) triclinic box = (-4.7414532e-06 -4.6332065e-06 -4.7426369e-06) to (7.2680658 7.2680657 7.266241) with tilt (3.8693911e-13 3.2200911e-08 -1.7446906e-12) triclinic box = (-4.7414532e-06 -4.6332065e-06 -4.7438279e-06) to (7.2680658 7.2680657 7.2680658) with tilt (3.8693911e-13 3.2200911e-08 -1.7446906e-12) triclinic box = (-4.7414532e-06 -4.6332065e-06 -4.7438279e-06) to (7.2680658 7.2680657 7.2680658) with tilt (3.8703628e-13 3.2200911e-08 -1.7446906e-12) triclinic box = (-4.7414532e-06 -4.6332065e-06 -4.7438279e-06) to (7.2680658 7.2680657 7.2680658) with tilt (3.8703628e-13 3.2208997e-08 -1.7446906e-12) triclinic box = (-4.7414532e-06 -4.6332065e-06 -4.7438279e-06) to (7.2680658 7.2680657 7.2680658) with tilt (3.8703628e-13 3.2208997e-08 -1.7451287e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18068022 estimated absolute RMS force accuracy = 1.5577343e-05 estimated relative force accuracy = 1.0817866e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.094166401 -12.026793 379919.77 310416.19 380257.65 0.0020720442 5074.0834 0.0093260848 -12.026793 379919.77 310416.19 380257.65 0.0020720442 5074.0834 0.0093260848 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 1164.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7426436e-06 -4.6332065e-06 -4.7438279e-06) to (7.2698906 7.2680657 7.2680658) with tilt (3.8703628e-13 3.2208997e-08 -1.7451287e-12) triclinic box = (-4.7426436e-06 -4.6343698e-06 -4.7438279e-06) to (7.2698906 7.2698905 7.2680658) with tilt (3.8703628e-13 3.2208997e-08 -1.7451287e-12) triclinic box = (-4.7426436e-06 -4.6343698e-06 -4.7450189e-06) to (7.2698906 7.2698905 7.2698906) with tilt (3.8703628e-13 3.2208997e-08 -1.7451287e-12) triclinic box = (-4.7426436e-06 -4.6343698e-06 -4.7450189e-06) to (7.2698906 7.2698905 7.2698906) with tilt (3.8713345e-13 3.2208997e-08 -1.7451287e-12) triclinic box = (-4.7426436e-06 -4.6343698e-06 -4.7450189e-06) to (7.2698906 7.2698905 7.2698906) with tilt (3.8713345e-13 3.2217084e-08 -1.7451287e-12) triclinic box = (-4.7426436e-06 -4.6343698e-06 -4.7450189e-06) to (7.2698906 7.2698905 7.2698906) with tilt (3.8713345e-13 3.2217084e-08 -1.7455669e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18067761 estimated absolute RMS force accuracy = 1.5576489e-05 estimated relative force accuracy = 1.0817273e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.088590607 -12.025647 379011.76 309603.22 379349.5 -0.005702803 5113.6864 0.012805874 -12.025647 379011.76 309603.22 379349.5 -0.005702803 5113.6864 0.012805874 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 1163.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7438341e-06 -4.6343698e-06 -4.7450189e-06) to (7.2717154 7.2698905 7.2698906) with tilt (3.8713345e-13 3.2217084e-08 -1.7455669e-12) triclinic box = (-4.7438341e-06 -4.635533e-06 -4.7450189e-06) to (7.2717154 7.2717152 7.2698906) with tilt (3.8713345e-13 3.2217084e-08 -1.7455669e-12) triclinic box = (-4.7438341e-06 -4.635533e-06 -4.7462099e-06) to (7.2717154 7.2717152 7.2717154) with tilt (3.8713345e-13 3.2217084e-08 -1.7455669e-12) triclinic box = (-4.7438341e-06 -4.635533e-06 -4.7462099e-06) to (7.2717154 7.2717152 7.2717154) with tilt (3.8723062e-13 3.2217084e-08 -1.7455669e-12) triclinic box = (-4.7438341e-06 -4.635533e-06 -4.7462099e-06) to (7.2717154 7.2717152 7.2717154) with tilt (3.8723062e-13 3.2225171e-08 -1.7455669e-12) triclinic box = (-4.7438341e-06 -4.635533e-06 -4.7462099e-06) to (7.2717154 7.2717152 7.2717154) with tilt (3.8723062e-13 3.2225171e-08 -1.746005e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18067501 estimated absolute RMS force accuracy = 1.5575637e-05 estimated relative force accuracy = 1.0816681e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.083027402 -12.024528 378104.43 308790.26 378440.89 0.017285353 5153.0555 0.0058593911 -12.024528 378104.43 308790.26 378440.89 0.017285353 5153.0555 0.0058593911 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 1163.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7450245e-06 -4.635533e-06 -4.7462099e-06) to (7.2735401 7.2717152 7.2717154) with tilt (3.8723062e-13 3.2225171e-08 -1.746005e-12) triclinic box = (-4.7450245e-06 -4.6366963e-06 -4.7462099e-06) to (7.2735401 7.27354 7.2717154) with tilt (3.8723062e-13 3.2225171e-08 -1.746005e-12) triclinic box = (-4.7450245e-06 -4.6366963e-06 -4.747401e-06) to (7.2735401 7.27354 7.2735401) with tilt (3.8723062e-13 3.2225171e-08 -1.746005e-12) triclinic box = (-4.7450245e-06 -4.6366963e-06 -4.747401e-06) to (7.2735401 7.27354 7.2735401) with tilt (3.873278e-13 3.2225171e-08 -1.746005e-12) triclinic box = (-4.7450245e-06 -4.6366963e-06 -4.747401e-06) to (7.2735401 7.27354 7.2735401) with tilt (3.873278e-13 3.2233257e-08 -1.746005e-12) triclinic box = (-4.7450245e-06 -4.6366963e-06 -4.747401e-06) to (7.2735401 7.27354 7.2735401) with tilt (3.873278e-13 3.2233257e-08 -1.7464431e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806724 estimated absolute RMS force accuracy = 1.5574786e-05 estimated relative force accuracy = 1.081609e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.077475337 -12.023395 377199.91 307980.08 377535.84 0.01861234 5192.5982 -0.0068941726 -12.023395 377199.91 307980.08 377535.84 0.01861234 5192.5982 -0.0068941726 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 1162.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7462149e-06 -4.6366963e-06 -4.747401e-06) to (7.2753649 7.27354 7.2735401) with tilt (3.873278e-13 3.2233257e-08 -1.7464431e-12) triclinic box = (-4.7462149e-06 -4.6378595e-06 -4.747401e-06) to (7.2753649 7.2753648 7.2735401) with tilt (3.873278e-13 3.2233257e-08 -1.7464431e-12) triclinic box = (-4.7462149e-06 -4.6378595e-06 -4.748592e-06) to (7.2753649 7.2753648 7.2753649) with tilt (3.873278e-13 3.2233257e-08 -1.7464431e-12) triclinic box = (-4.7462149e-06 -4.6378595e-06 -4.748592e-06) to (7.2753649 7.2753648 7.2753649) with tilt (3.8742497e-13 3.2233257e-08 -1.7464431e-12) triclinic box = (-4.7462149e-06 -4.6378595e-06 -4.748592e-06) to (7.2753649 7.2753648 7.2753649) with tilt (3.8742497e-13 3.2241344e-08 -1.7464431e-12) triclinic box = (-4.7462149e-06 -4.6378595e-06 -4.748592e-06) to (7.2753649 7.2753648 7.2753649) with tilt (3.8742497e-13 3.2241344e-08 -1.7468813e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806698 estimated absolute RMS force accuracy = 1.5573935e-05 estimated relative force accuracy = 1.0815499e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.071941338 -12.022249 376298.08 307172.23 376632.92 -0.0032343353 5231.9319 -0.0055002931 -12.022249 376298.08 307172.23 376632.92 -0.0032343353 5231.9319 -0.0055002931 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 1161.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7474053e-06 -4.6378595e-06 -4.748592e-06) to (7.2771897 7.2753648 7.2753649) with tilt (3.8742497e-13 3.2241344e-08 -1.7468813e-12) triclinic box = (-4.7474053e-06 -4.6390228e-06 -4.748592e-06) to (7.2771897 7.2771896 7.2753649) with tilt (3.8742497e-13 3.2241344e-08 -1.7468813e-12) triclinic box = (-4.7474053e-06 -4.6390228e-06 -4.749783e-06) to (7.2771897 7.2771896 7.2771897) with tilt (3.8742497e-13 3.2241344e-08 -1.7468813e-12) triclinic box = (-4.7474053e-06 -4.6390228e-06 -4.749783e-06) to (7.2771897 7.2771896 7.2771897) with tilt (3.8752214e-13 3.2241344e-08 -1.7468813e-12) triclinic box = (-4.7474053e-06 -4.6390228e-06 -4.749783e-06) to (7.2771897 7.2771896 7.2771897) with tilt (3.8752214e-13 3.224943e-08 -1.7468813e-12) triclinic box = (-4.7474053e-06 -4.6390228e-06 -4.749783e-06) to (7.2771897 7.2771896 7.2771897) with tilt (3.8752214e-13 3.224943e-08 -1.7473194e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806672 estimated absolute RMS force accuracy = 1.5573085e-05 estimated relative force accuracy = 1.0814909e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.066422529 -12.021115 375395.84 306364.82 375731.48 -0.0015260262 5270.6917 -0.0027987262 -12.021115 375395.84 306364.82 375731.48 -0.0015260262 5270.6917 -0.0027987262 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 1160.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7485957e-06 -4.6390228e-06 -4.749783e-06) to (7.2790144 7.2771896 7.2771897) with tilt (3.8752214e-13 3.224943e-08 -1.7473194e-12) triclinic box = (-4.7485957e-06 -4.640186e-06 -4.749783e-06) to (7.2790144 7.2790143 7.2771897) with tilt (3.8752214e-13 3.224943e-08 -1.7473194e-12) triclinic box = (-4.7485957e-06 -4.640186e-06 -4.750974e-06) to (7.2790144 7.2790143 7.2790144) with tilt (3.8752214e-13 3.224943e-08 -1.7473194e-12) triclinic box = (-4.7485957e-06 -4.640186e-06 -4.750974e-06) to (7.2790144 7.2790143 7.2790144) with tilt (3.8761931e-13 3.224943e-08 -1.7473194e-12) triclinic box = (-4.7485957e-06 -4.640186e-06 -4.750974e-06) to (7.2790144 7.2790143 7.2790144) with tilt (3.8761931e-13 3.2257517e-08 -1.7473194e-12) triclinic box = (-4.7485957e-06 -4.640186e-06 -4.750974e-06) to (7.2790144 7.2790143 7.2790144) with tilt (3.8761931e-13 3.2257517e-08 -1.7477576e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18066459 estimated absolute RMS force accuracy = 1.5572236e-05 estimated relative force accuracy = 1.0814319e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.060913092 -12.019975 374497.12 305559.74 374831.34 -0.0019454635 5309.5769 -0.0016656497 -12.019975 374497.12 305559.74 374831.34 -0.0019454635 5309.5769 -0.0016656497 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 1159.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7497862e-06 -4.640186e-06 -4.750974e-06) to (7.2808392 7.2790143 7.2790144) with tilt (3.8761931e-13 3.2257517e-08 -1.7477576e-12) triclinic box = (-4.7497862e-06 -4.6413493e-06 -4.750974e-06) to (7.2808392 7.2808391 7.2790144) with tilt (3.8761931e-13 3.2257517e-08 -1.7477576e-12) triclinic box = (-4.7497862e-06 -4.6413493e-06 -4.752165e-06) to (7.2808392 7.2808391 7.2808392) with tilt (3.8761931e-13 3.2257517e-08 -1.7477576e-12) triclinic box = (-4.7497862e-06 -4.6413493e-06 -4.752165e-06) to (7.2808392 7.2808391 7.2808392) with tilt (3.8771648e-13 3.2257517e-08 -1.7477576e-12) triclinic box = (-4.7497862e-06 -4.6413493e-06 -4.752165e-06) to (7.2808392 7.2808391 7.2808392) with tilt (3.8771648e-13 3.2265604e-08 -1.7477576e-12) triclinic box = (-4.7497862e-06 -4.6413493e-06 -4.752165e-06) to (7.2808392 7.2808391 7.2808392) with tilt (3.8771648e-13 3.2265604e-08 -1.7481957e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18066199 estimated absolute RMS force accuracy = 1.5571388e-05 estimated relative force accuracy = 1.081373e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.055421325 -12.018834 373601.6 304757.18 373933.86 -0.0018034371 5348.6544 0.010120969 -12.018834 373601.6 304757.18 373933.86 -0.0018034371 5348.6544 0.010120969 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 1158.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7509766e-06 -4.6413493e-06 -4.752165e-06) to (7.282664 7.2808391 7.2808392) with tilt (3.8771648e-13 3.2265604e-08 -1.7481957e-12) triclinic box = (-4.7509766e-06 -4.6425125e-06 -4.752165e-06) to (7.282664 7.2826639 7.2808392) with tilt (3.8771648e-13 3.2265604e-08 -1.7481957e-12) triclinic box = (-4.7509766e-06 -4.6425125e-06 -4.7533561e-06) to (7.282664 7.2826639 7.282664) with tilt (3.8771648e-13 3.2265604e-08 -1.7481957e-12) triclinic box = (-4.7509766e-06 -4.6425125e-06 -4.7533561e-06) to (7.282664 7.2826639 7.282664) with tilt (3.8781366e-13 3.2265604e-08 -1.7481957e-12) triclinic box = (-4.7509766e-06 -4.6425125e-06 -4.7533561e-06) to (7.282664 7.2826639 7.282664) with tilt (3.8781366e-13 3.227369e-08 -1.7481957e-12) triclinic box = (-4.7509766e-06 -4.6425125e-06 -4.7533561e-06) to (7.282664 7.2826639 7.282664) with tilt (3.8781366e-13 3.227369e-08 -1.7486339e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18065939 estimated absolute RMS force accuracy = 1.557054e-05 estimated relative force accuracy = 1.0813142e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.049943184 -12.017687 372707.18 303957.06 373039.48 0.0071417925 5387.4341 0.001383107 -12.017687 372707.18 303957.06 373039.48 0.0071417925 5387.4341 0.001383107 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 1156.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.752167e-06 -4.6425125e-06 -4.7533561e-06) to (7.2844888 7.2826639 7.282664) with tilt (3.8781366e-13 3.227369e-08 -1.7486339e-12) triclinic box = (-4.752167e-06 -4.6436758e-06 -4.7533561e-06) to (7.2844888 7.2844886 7.282664) with tilt (3.8781366e-13 3.227369e-08 -1.7486339e-12) triclinic box = (-4.752167e-06 -4.6436758e-06 -4.7545471e-06) to (7.2844888 7.2844886 7.2844888) with tilt (3.8781366e-13 3.227369e-08 -1.7486339e-12) triclinic box = (-4.752167e-06 -4.6436758e-06 -4.7545471e-06) to (7.2844888 7.2844886 7.2844888) with tilt (3.8791083e-13 3.227369e-08 -1.7486339e-12) triclinic box = (-4.752167e-06 -4.6436758e-06 -4.7545471e-06) to (7.2844888 7.2844886 7.2844888) with tilt (3.8791083e-13 3.2281777e-08 -1.7486339e-12) triclinic box = (-4.752167e-06 -4.6436758e-06 -4.7545471e-06) to (7.2844888 7.2844886 7.2844888) with tilt (3.8791083e-13 3.2281777e-08 -1.749072e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18065679 estimated absolute RMS force accuracy = 1.5569694e-05 estimated relative force accuracy = 1.0812554e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.044476521 -12.016544 371814.52 303157.33 372145.41 -0.0052210146 5426.0145 -0.0090016832 -12.016544 371814.52 303157.33 372145.41 -0.0052210146 5426.0145 -0.0090016832 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23132 ave 23132 max 23132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23132 Ave neighs/atom = 1156.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7533574e-06 -4.6436758e-06 -4.7545471e-06) to (7.2863135 7.2844886 7.2844888) with tilt (3.8791083e-13 3.2281777e-08 -1.749072e-12) triclinic box = (-4.7533574e-06 -4.644839e-06 -4.7545471e-06) to (7.2863135 7.2863134 7.2844888) with tilt (3.8791083e-13 3.2281777e-08 -1.749072e-12) triclinic box = (-4.7533574e-06 -4.644839e-06 -4.7557381e-06) to (7.2863135 7.2863134 7.2863135) with tilt (3.8791083e-13 3.2281777e-08 -1.749072e-12) triclinic box = (-4.7533574e-06 -4.644839e-06 -4.7557381e-06) to (7.2863135 7.2863134 7.2863135) with tilt (3.88008e-13 3.2281777e-08 -1.749072e-12) triclinic box = (-4.7533574e-06 -4.644839e-06 -4.7557381e-06) to (7.2863135 7.2863134 7.2863135) with tilt (3.88008e-13 3.2289864e-08 -1.749072e-12) triclinic box = (-4.7533574e-06 -4.644839e-06 -4.7557381e-06) to (7.2863135 7.2863134 7.2863135) with tilt (3.88008e-13 3.2289864e-08 -1.7495102e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18065419 estimated absolute RMS force accuracy = 1.5568848e-05 estimated relative force accuracy = 1.0811966e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.0390304 -12.01539 370924 302361.24 371254.44 -0.0086949264 5464.3874 0.013719892 -12.01539 370924 302361.24 371254.44 -0.0086949264 5464.3874 0.013719892 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 1156 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7545479e-06 -4.644839e-06 -4.7557381e-06) to (7.2881383 7.2863134 7.2863135) with tilt (3.88008e-13 3.2289864e-08 -1.7495102e-12) triclinic box = (-4.7545479e-06 -4.6460022e-06 -4.7557381e-06) to (7.2881383 7.2881382 7.2863135) with tilt (3.88008e-13 3.2289864e-08 -1.7495102e-12) triclinic box = (-4.7545479e-06 -4.6460022e-06 -4.7569291e-06) to (7.2881383 7.2881382 7.2881383) with tilt (3.88008e-13 3.2289864e-08 -1.7495102e-12) triclinic box = (-4.7545479e-06 -4.6460022e-06 -4.7569291e-06) to (7.2881383 7.2881382 7.2881383) with tilt (3.8810517e-13 3.2289864e-08 -1.7495102e-12) triclinic box = (-4.7545479e-06 -4.6460022e-06 -4.7569291e-06) to (7.2881383 7.2881382 7.2881383) with tilt (3.8810517e-13 3.229795e-08 -1.7495102e-12) triclinic box = (-4.7545479e-06 -4.6460022e-06 -4.7569291e-06) to (7.2881383 7.2881382 7.2881383) with tilt (3.8810517e-13 3.229795e-08 -1.7499483e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18065159 estimated absolute RMS force accuracy = 1.5568003e-05 estimated relative force accuracy = 1.081138e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.033592791 -12.014245 370035.58 301565.85 370364.78 0.0091499615 5502.6292 0.011718545 -12.014245 370035.58 301565.85 370364.78 0.0091499615 5502.6292 0.011718545 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 1156 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7557383e-06 -4.6460022e-06 -4.7569291e-06) to (7.2899631 7.2881382 7.2881383) with tilt (3.8810517e-13 3.229795e-08 -1.7499483e-12) triclinic box = (-4.7557383e-06 -4.6471655e-06 -4.7569291e-06) to (7.2899631 7.289963 7.2881383) with tilt (3.8810517e-13 3.229795e-08 -1.7499483e-12) triclinic box = (-4.7557383e-06 -4.6471655e-06 -4.7581201e-06) to (7.2899631 7.289963 7.2899631) with tilt (3.8810517e-13 3.229795e-08 -1.7499483e-12) triclinic box = (-4.7557383e-06 -4.6471655e-06 -4.7581201e-06) to (7.2899631 7.289963 7.2899631) with tilt (3.8820234e-13 3.229795e-08 -1.7499483e-12) triclinic box = (-4.7557383e-06 -4.6471655e-06 -4.7581201e-06) to (7.2899631 7.289963 7.2899631) with tilt (3.8820234e-13 3.2306037e-08 -1.7499483e-12) triclinic box = (-4.7557383e-06 -4.6471655e-06 -4.7581201e-06) to (7.2899631 7.289963 7.2899631) with tilt (3.8820234e-13 3.2306037e-08 -1.7503864e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18064899 estimated absolute RMS force accuracy = 1.5567159e-05 estimated relative force accuracy = 1.0810793e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.028169957 -12.013088 369149.27 300772.27 369477.5 0.014161441 5540.8285 -0.020690417 -12.013088 369149.27 300772.27 369477.5 0.014161441 5540.8285 -0.020690417 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 1155.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7569287e-06 -4.6471655e-06 -4.7581201e-06) to (7.2917878 7.289963 7.2899631) with tilt (3.8820234e-13 3.2306037e-08 -1.7503864e-12) triclinic box = (-4.7569287e-06 -4.6483287e-06 -4.7581201e-06) to (7.2917878 7.2917877 7.2899631) with tilt (3.8820234e-13 3.2306037e-08 -1.7503864e-12) triclinic box = (-4.7569287e-06 -4.6483287e-06 -4.7593111e-06) to (7.2917878 7.2917877 7.2917878) with tilt (3.8820234e-13 3.2306037e-08 -1.7503864e-12) triclinic box = (-4.7569287e-06 -4.6483287e-06 -4.7593111e-06) to (7.2917878 7.2917877 7.2917878) with tilt (3.8829952e-13 3.2306037e-08 -1.7503864e-12) triclinic box = (-4.7569287e-06 -4.6483287e-06 -4.7593111e-06) to (7.2917878 7.2917877 7.2917878) with tilt (3.8829952e-13 3.2314123e-08 -1.7503864e-12) triclinic box = (-4.7569287e-06 -4.6483287e-06 -4.7593111e-06) to (7.2917878 7.2917877 7.2917878) with tilt (3.8829952e-13 3.2314123e-08 -1.7508246e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806464 estimated absolute RMS force accuracy = 1.5566315e-05 estimated relative force accuracy = 1.0810208e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.022773059 -12.011932 368262.43 299980.71 368589.72 0.0033640472 5578.7418 0.0099204702 -12.011932 368262.43 299980.71 368589.72 0.0033640472 5578.7418 0.0099204702 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 1155.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7581191e-06 -4.6483287e-06 -4.7593111e-06) to (7.2936126 7.2917877 7.2917878) with tilt (3.8829952e-13 3.2314123e-08 -1.7508246e-12) triclinic box = (-4.7581191e-06 -4.649492e-06 -4.7593111e-06) to (7.2936126 7.2936125 7.2917878) with tilt (3.8829952e-13 3.2314123e-08 -1.7508246e-12) triclinic box = (-4.7581191e-06 -4.649492e-06 -4.7605022e-06) to (7.2936126 7.2936125 7.2936126) with tilt (3.8829952e-13 3.2314123e-08 -1.7508246e-12) triclinic box = (-4.7581191e-06 -4.649492e-06 -4.7605022e-06) to (7.2936126 7.2936125 7.2936126) with tilt (3.8839669e-13 3.2314123e-08 -1.7508246e-12) triclinic box = (-4.7581191e-06 -4.649492e-06 -4.7605022e-06) to (7.2936126 7.2936125 7.2936126) with tilt (3.8839669e-13 3.232221e-08 -1.7508246e-12) triclinic box = (-4.7581191e-06 -4.649492e-06 -4.7605022e-06) to (7.2936126 7.2936125 7.2936126) with tilt (3.8839669e-13 3.232221e-08 -1.7512627e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806438 estimated absolute RMS force accuracy = 1.5565472e-05 estimated relative force accuracy = 1.0809622e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.017382129 -12.010782 367379.08 299190.5 367705.91 -1.8788708e-06 5616.6827 0.0082350806 -12.010782 367379.08 299190.5 367705.91 -1.8788708e-06 5616.6827 0.0082350806 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23092 ave 23092 max 23092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23092 Ave neighs/atom = 1154.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7593096e-06 -4.649492e-06 -4.7605022e-06) to (7.2954374 7.2936125 7.2936126) with tilt (3.8839669e-13 3.232221e-08 -1.7512627e-12) triclinic box = (-4.7593096e-06 -4.6506552e-06 -4.7605022e-06) to (7.2954374 7.2954373 7.2936126) with tilt (3.8839669e-13 3.232221e-08 -1.7512627e-12) triclinic box = (-4.7593096e-06 -4.6506552e-06 -4.7616932e-06) to (7.2954374 7.2954373 7.2954374) with tilt (3.8839669e-13 3.232221e-08 -1.7512627e-12) triclinic box = (-4.7593096e-06 -4.6506552e-06 -4.7616932e-06) to (7.2954374 7.2954373 7.2954374) with tilt (3.8849386e-13 3.232221e-08 -1.7512627e-12) triclinic box = (-4.7593096e-06 -4.6506552e-06 -4.7616932e-06) to (7.2954374 7.2954373 7.2954374) with tilt (3.8849386e-13 3.2330297e-08 -1.7512627e-12) triclinic box = (-4.7593096e-06 -4.6506552e-06 -4.7616932e-06) to (7.2954374 7.2954373 7.2954374) with tilt (3.8849386e-13 3.2330297e-08 -1.7517009e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806412 estimated absolute RMS force accuracy = 1.5564631e-05 estimated relative force accuracy = 1.0809038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.011997893 -12.009622 366498.92 298402.77 366824.43 0.0042380081 5654.6301 -0.0099669755 -12.009622 366498.92 298402.77 366824.43 0.0042380081 5654.6301 -0.0099669755 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23092 ave 23092 max 23092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23092 Ave neighs/atom = 1154.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7605e-06 -4.6506552e-06 -4.7616932e-06) to (7.2972622 7.2954373 7.2954374) with tilt (3.8849386e-13 3.2330297e-08 -1.7517009e-12) triclinic box = (-4.7605e-06 -4.6518185e-06 -4.7616932e-06) to (7.2972622 7.2972621 7.2954374) with tilt (3.8849386e-13 3.2330297e-08 -1.7517009e-12) triclinic box = (-4.7605e-06 -4.6518185e-06 -4.7628842e-06) to (7.2972622 7.2972621 7.2972622) with tilt (3.8849386e-13 3.2330297e-08 -1.7517009e-12) triclinic box = (-4.7605e-06 -4.6518185e-06 -4.7628842e-06) to (7.2972622 7.2972621 7.2972622) with tilt (3.8859103e-13 3.2330297e-08 -1.7517009e-12) triclinic box = (-4.7605e-06 -4.6518185e-06 -4.7628842e-06) to (7.2972622 7.2972621 7.2972622) with tilt (3.8859103e-13 3.2338383e-08 -1.7517009e-12) triclinic box = (-4.7605e-06 -4.6518185e-06 -4.7628842e-06) to (7.2972622 7.2972621 7.2972622) with tilt (3.8859103e-13 3.2338383e-08 -1.752139e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063861 estimated absolute RMS force accuracy = 1.556379e-05 estimated relative force accuracy = 1.0808454e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.0066403789 -12.008461 365620.14 297616.25 365946.08 0.020008672 5691.6187 0.0042321725 -12.008461 365620.14 297616.25 365946.08 0.020008672 5691.6187 0.0042321725 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23074 ave 23074 max 23074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23074 Ave neighs/atom = 1153.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7616904e-06 -4.6518185e-06 -4.7628842e-06) to (7.2990869 7.2972621 7.2972622) with tilt (3.8859103e-13 3.2338383e-08 -1.752139e-12) triclinic box = (-4.7616904e-06 -4.6529817e-06 -4.7628842e-06) to (7.2990869 7.2990868 7.2972622) with tilt (3.8859103e-13 3.2338383e-08 -1.752139e-12) triclinic box = (-4.7616904e-06 -4.6529817e-06 -4.7640752e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.8859103e-13 3.2338383e-08 -1.752139e-12) triclinic box = (-4.7616904e-06 -4.6529817e-06 -4.7640752e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.886882e-13 3.2338383e-08 -1.752139e-12) triclinic box = (-4.7616904e-06 -4.6529817e-06 -4.7640752e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.886882e-13 3.234647e-08 -1.752139e-12) triclinic box = (-4.7616904e-06 -4.6529817e-06 -4.7640752e-06) to (7.2990869 7.2990868 7.2990869) with tilt (3.886882e-13 3.234647e-08 -1.7525772e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063601 estimated absolute RMS force accuracy = 1.5562949e-05 estimated relative force accuracy = 1.080787e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.0023388872 -12.007293 364744.53 296832.67 365068.87 0.0077401488 5728.3541 0.003852937 -12.007293 364744.53 296832.67 365068.87 0.0077401488 5728.3541 0.003852937 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 1153 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7628808e-06 -4.6529817e-06 -4.7640752e-06) to (7.3009117 7.2990868 7.2990869) with tilt (3.886882e-13 3.234647e-08 -1.7525772e-12) triclinic box = (-4.7628808e-06 -4.654145e-06 -4.7640752e-06) to (7.3009117 7.3009116 7.2990869) with tilt (3.886882e-13 3.234647e-08 -1.7525772e-12) triclinic box = (-4.7628808e-06 -4.654145e-06 -4.7652662e-06) to (7.3009117 7.3009116 7.3009117) with tilt (3.886882e-13 3.234647e-08 -1.7525772e-12) triclinic box = (-4.7628808e-06 -4.654145e-06 -4.7652662e-06) to (7.3009117 7.3009116 7.3009117) with tilt (3.8878538e-13 3.234647e-08 -1.7525772e-12) triclinic box = (-4.7628808e-06 -4.654145e-06 -4.7652662e-06) to (7.3009117 7.3009116 7.3009117) with tilt (3.8878538e-13 3.2354556e-08 -1.7525772e-12) triclinic box = (-4.7628808e-06 -4.654145e-06 -4.7652662e-06) to (7.3009117 7.3009116 7.3009117) with tilt (3.8878538e-13 3.2354556e-08 -1.7530153e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063342 estimated absolute RMS force accuracy = 1.556211e-05 estimated relative force accuracy = 1.0807287e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.0051149445 -12.006134 363868.96 296049.42 364192.67 -0.018876655 5765.931 0.00097045187 -12.006134 363868.96 296049.42 364192.67 -0.018876655 5765.931 0.00097045187 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 1152.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7640712e-06 -4.654145e-06 -4.7652662e-06) to (7.3027365 7.3009116 7.3009117) with tilt (3.8878538e-13 3.2354556e-08 -1.7530153e-12) triclinic box = (-4.7640712e-06 -4.6553082e-06 -4.7652662e-06) to (7.3027365 7.3027364 7.3009117) with tilt (3.8878538e-13 3.2354556e-08 -1.7530153e-12) triclinic box = (-4.7640712e-06 -4.6553082e-06 -4.7664573e-06) to (7.3027365 7.3027364 7.3027365) with tilt (3.8878538e-13 3.2354556e-08 -1.7530153e-12) triclinic box = (-4.7640712e-06 -4.6553082e-06 -4.7664573e-06) to (7.3027365 7.3027364 7.3027365) with tilt (3.8888255e-13 3.2354556e-08 -1.7530153e-12) triclinic box = (-4.7640712e-06 -4.6553082e-06 -4.7664573e-06) to (7.3027365 7.3027364 7.3027365) with tilt (3.8888255e-13 3.2362643e-08 -1.7530153e-12) triclinic box = (-4.7640712e-06 -4.6553082e-06 -4.7664573e-06) to (7.3027365 7.3027364 7.3027365) with tilt (3.8888255e-13 3.2362643e-08 -1.7534535e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063082 estimated absolute RMS force accuracy = 1.5561271e-05 estimated relative force accuracy = 1.0806705e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.01046652 -12.004966 362996.32 295269.12 363319.1 -0.012771205 5803.1486 -0.00093205606 -12.004966 362996.32 295269.12 363319.1 -0.012771205 5803.1486 -0.00093205606 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23026 ave 23026 max 23026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23026 Ave neighs/atom = 1151.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7652617e-06 -4.6553082e-06 -4.7664573e-06) to (7.3045612 7.3027364 7.3027365) with tilt (3.8888255e-13 3.2362643e-08 -1.7534535e-12) triclinic box = (-4.7652617e-06 -4.6564715e-06 -4.7664573e-06) to (7.3045612 7.3045611 7.3027365) with tilt (3.8888255e-13 3.2362643e-08 -1.7534535e-12) triclinic box = (-4.7652617e-06 -4.6564715e-06 -4.7676483e-06) to (7.3045612 7.3045611 7.3045612) with tilt (3.8888255e-13 3.2362643e-08 -1.7534535e-12) triclinic box = (-4.7652617e-06 -4.6564715e-06 -4.7676483e-06) to (7.3045612 7.3045611 7.3045612) with tilt (3.8897972e-13 3.2362643e-08 -1.7534535e-12) triclinic box = (-4.7652617e-06 -4.6564715e-06 -4.7676483e-06) to (7.3045612 7.3045611 7.3045612) with tilt (3.8897972e-13 3.237073e-08 -1.7534535e-12) triclinic box = (-4.7652617e-06 -4.6564715e-06 -4.7676483e-06) to (7.3045612 7.3045611 7.3045612) with tilt (3.8897972e-13 3.237073e-08 -1.7538916e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18062823 estimated absolute RMS force accuracy = 1.5560433e-05 estimated relative force accuracy = 1.0806123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.015795703 -12.003791 362125.74 294490.74 362447.93 0.014139284 5840.0835 -0.019782886 -12.003791 362125.74 294490.74 362447.93 0.014139284 5840.0835 -0.019782886 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 1149.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7664521e-06 -4.6564715e-06 -4.7676483e-06) to (7.306386 7.3045611 7.3045612) with tilt (3.8897972e-13 3.237073e-08 -1.7538916e-12) triclinic box = (-4.7664521e-06 -4.6576347e-06 -4.7676483e-06) to (7.306386 7.3063859 7.3045612) with tilt (3.8897972e-13 3.237073e-08 -1.7538916e-12) triclinic box = (-4.7664521e-06 -4.6576347e-06 -4.7688393e-06) to (7.306386 7.3063859 7.306386) with tilt (3.8897972e-13 3.237073e-08 -1.7538916e-12) triclinic box = (-4.7664521e-06 -4.6576347e-06 -4.7688393e-06) to (7.306386 7.3063859 7.306386) with tilt (3.8907689e-13 3.237073e-08 -1.7538916e-12) triclinic box = (-4.7664521e-06 -4.6576347e-06 -4.7688393e-06) to (7.306386 7.3063859 7.306386) with tilt (3.8907689e-13 3.2378816e-08 -1.7538916e-12) triclinic box = (-4.7664521e-06 -4.6576347e-06 -4.7688393e-06) to (7.306386 7.3063859 7.306386) with tilt (3.8907689e-13 3.2378816e-08 -1.7543297e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18062564 estimated absolute RMS force accuracy = 1.5559596e-05 estimated relative force accuracy = 1.0805541e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.021120338 -12.002629 361255.88 293712.67 361577.16 0.00088837586 5877.124 -0.013562625 -12.002629 361255.88 293712.67 361577.16 0.00088837586 5877.124 -0.013562625 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22958 ave 22958 max 22958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22958 Ave neighs/atom = 1147.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7676425e-06 -4.6576347e-06 -4.7688393e-06) to (7.3082108 7.3063859 7.306386) with tilt (3.8907689e-13 3.2378816e-08 -1.7543297e-12) triclinic box = (-4.7676425e-06 -4.6587979e-06 -4.7688393e-06) to (7.3082108 7.3082107 7.306386) with tilt (3.8907689e-13 3.2378816e-08 -1.7543297e-12) triclinic box = (-4.7676425e-06 -4.6587979e-06 -4.7700303e-06) to (7.3082108 7.3082107 7.3082108) with tilt (3.8907689e-13 3.2378816e-08 -1.7543297e-12) triclinic box = (-4.7676425e-06 -4.6587979e-06 -4.7700303e-06) to (7.3082108 7.3082107 7.3082108) with tilt (3.8917407e-13 3.2378816e-08 -1.7543297e-12) triclinic box = (-4.7676425e-06 -4.6587979e-06 -4.7700303e-06) to (7.3082108 7.3082107 7.3082108) with tilt (3.8917407e-13 3.2386903e-08 -1.7543297e-12) triclinic box = (-4.7676425e-06 -4.6587979e-06 -4.7700303e-06) to (7.3082108 7.3082107 7.3082108) with tilt (3.8917407e-13 3.2386903e-08 -1.7547679e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18062304 estimated absolute RMS force accuracy = 1.555876e-05 estimated relative force accuracy = 1.0804961e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.026427439 -12.001456 360388.18 292937.87 360708.69 0.0028870461 5913.9404 0.018292982 -12.001456 360388.18 292937.87 360708.69 0.0028870461 5913.9404 0.018292982 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22946 ave 22946 max 22946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22946 Ave neighs/atom = 1147.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7688329e-06 -4.6587979e-06 -4.7700303e-06) to (7.3100356 7.3082107 7.3082108) with tilt (3.8917407e-13 3.2386903e-08 -1.7547679e-12) triclinic box = (-4.7688329e-06 -4.6599612e-06 -4.7700303e-06) to (7.3100356 7.3100355 7.3082108) with tilt (3.8917407e-13 3.2386903e-08 -1.7547679e-12) triclinic box = (-4.7688329e-06 -4.6599612e-06 -4.7712213e-06) to (7.3100356 7.3100355 7.3100356) with tilt (3.8917407e-13 3.2386903e-08 -1.7547679e-12) triclinic box = (-4.7688329e-06 -4.6599612e-06 -4.7712213e-06) to (7.3100356 7.3100355 7.3100356) with tilt (3.8927124e-13 3.2386903e-08 -1.7547679e-12) triclinic box = (-4.7688329e-06 -4.6599612e-06 -4.7712213e-06) to (7.3100356 7.3100355 7.3100356) with tilt (3.8927124e-13 3.239499e-08 -1.7547679e-12) triclinic box = (-4.7688329e-06 -4.6599612e-06 -4.7712213e-06) to (7.3100356 7.3100355 7.3100356) with tilt (3.8927124e-13 3.239499e-08 -1.755206e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18062045 estimated absolute RMS force accuracy = 1.5557924e-05 estimated relative force accuracy = 1.080438e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.031722895 -12.000281 359524.11 292164.55 359843.64 -0.027609183 5950.1814 0.014140425 -12.000281 359524.11 292164.55 359843.64 -0.027609183 5950.1814 0.014140425 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22934 ave 22934 max 22934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22934 Ave neighs/atom = 1146.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7700234e-06 -4.6599612e-06 -4.7712213e-06) to (7.3118603 7.3100355 7.3100356) with tilt (3.8927124e-13 3.239499e-08 -1.755206e-12) triclinic box = (-4.7700234e-06 -4.6611244e-06 -4.7712213e-06) to (7.3118603 7.3118602 7.3100356) with tilt (3.8927124e-13 3.239499e-08 -1.755206e-12) triclinic box = (-4.7700234e-06 -4.6611244e-06 -4.7724124e-06) to (7.3118603 7.3118602 7.3118603) with tilt (3.8927124e-13 3.239499e-08 -1.755206e-12) triclinic box = (-4.7700234e-06 -4.6611244e-06 -4.7724124e-06) to (7.3118603 7.3118602 7.3118603) with tilt (3.8936841e-13 3.239499e-08 -1.755206e-12) triclinic box = (-4.7700234e-06 -4.6611244e-06 -4.7724124e-06) to (7.3118603 7.3118602 7.3118603) with tilt (3.8936841e-13 3.2403076e-08 -1.755206e-12) triclinic box = (-4.7700234e-06 -4.6611244e-06 -4.7724124e-06) to (7.3118603 7.3118602 7.3118603) with tilt (3.8936841e-13 3.2403076e-08 -1.7556442e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18061786 estimated absolute RMS force accuracy = 1.555709e-05 estimated relative force accuracy = 1.0803801e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.03699672 -11.999098 358660.85 291393.28 358979.66 -0.0021886576 5986.6426 -0.0047729894 -11.999098 358660.85 291393.28 358979.66 -0.0021886576 5986.6426 -0.0047729894 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 1146 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7712138e-06 -4.6611244e-06 -4.7724124e-06) to (7.3136851 7.3118602 7.3118603) with tilt (3.8936841e-13 3.2403076e-08 -1.7556442e-12) triclinic box = (-4.7712138e-06 -4.6622877e-06 -4.7724124e-06) to (7.3136851 7.313685 7.3118603) with tilt (3.8936841e-13 3.2403076e-08 -1.7556442e-12) triclinic box = (-4.7712138e-06 -4.6622877e-06 -4.7736034e-06) to (7.3136851 7.313685 7.3136851) with tilt (3.8936841e-13 3.2403076e-08 -1.7556442e-12) triclinic box = (-4.7712138e-06 -4.6622877e-06 -4.7736034e-06) to (7.3136851 7.313685 7.3136851) with tilt (3.8946558e-13 3.2403076e-08 -1.7556442e-12) triclinic box = (-4.7712138e-06 -4.6622877e-06 -4.7736034e-06) to (7.3136851 7.313685 7.3136851) with tilt (3.8946558e-13 3.2411163e-08 -1.7556442e-12) triclinic box = (-4.7712138e-06 -4.6622877e-06 -4.7736034e-06) to (7.3136851 7.313685 7.3136851) with tilt (3.8946558e-13 3.2411163e-08 -1.7560823e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18061527 estimated absolute RMS force accuracy = 1.5556256e-05 estimated relative force accuracy = 1.0803222e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.042265606 -11.997927 357799.28 290624.93 358117.68 0.0057414495 6022.7175 0.00042834461 -11.997927 357799.28 290624.93 358117.68 0.0057414495 6022.7175 0.00042834461 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22908 ave 22908 max 22908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22908 Ave neighs/atom = 1145.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7724042e-06 -4.6622877e-06 -4.7736034e-06) to (7.3155099 7.313685 7.3136851) with tilt (3.8946558e-13 3.2411163e-08 -1.7560823e-12) triclinic box = (-4.7724042e-06 -4.6634509e-06 -4.7736034e-06) to (7.3155099 7.3155098 7.3136851) with tilt (3.8946558e-13 3.2411163e-08 -1.7560823e-12) triclinic box = (-4.7724042e-06 -4.6634509e-06 -4.7747944e-06) to (7.3155099 7.3155098 7.3155099) with tilt (3.8946558e-13 3.2411163e-08 -1.7560823e-12) triclinic box = (-4.7724042e-06 -4.6634509e-06 -4.7747944e-06) to (7.3155099 7.3155098 7.3155099) with tilt (3.8956275e-13 3.2411163e-08 -1.7560823e-12) triclinic box = (-4.7724042e-06 -4.6634509e-06 -4.7747944e-06) to (7.3155099 7.3155098 7.3155099) with tilt (3.8956275e-13 3.2419249e-08 -1.7560823e-12) triclinic box = (-4.7724042e-06 -4.6634509e-06 -4.7747944e-06) to (7.3155099 7.3155098 7.3155099) with tilt (3.8956275e-13 3.2419249e-08 -1.7565205e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18061268 estimated absolute RMS force accuracy = 1.5555422e-05 estimated relative force accuracy = 1.0802643e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.047517587 -11.996741 356940 289856.58 357256.89 -0.0020840791 6059.5997 -0.00011660451 -11.996741 356940 289856.58 357256.89 -0.0020840791 6059.5997 -0.00011660451 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 1145 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7735946e-06 -4.6634509e-06 -4.7747944e-06) to (7.3173346 7.3155098 7.3155099) with tilt (3.8956275e-13 3.2419249e-08 -1.7565205e-12) triclinic box = (-4.7735946e-06 -4.6646142e-06 -4.7747944e-06) to (7.3173346 7.3173345 7.3155099) with tilt (3.8956275e-13 3.2419249e-08 -1.7565205e-12) triclinic box = (-4.7735946e-06 -4.6646142e-06 -4.7759854e-06) to (7.3173346 7.3173345 7.3173347) with tilt (3.8956275e-13 3.2419249e-08 -1.7565205e-12) triclinic box = (-4.7735946e-06 -4.6646142e-06 -4.7759854e-06) to (7.3173346 7.3173345 7.3173347) with tilt (3.8965993e-13 3.2419249e-08 -1.7565205e-12) triclinic box = (-4.7735946e-06 -4.6646142e-06 -4.7759854e-06) to (7.3173346 7.3173345 7.3173347) with tilt (3.8965993e-13 3.2427336e-08 -1.7565205e-12) triclinic box = (-4.7735946e-06 -4.6646142e-06 -4.7759854e-06) to (7.3173346 7.3173345 7.3173347) with tilt (3.8965993e-13 3.2427336e-08 -1.7569586e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18061009 estimated absolute RMS force accuracy = 1.555459e-05 estimated relative force accuracy = 1.0802065e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.052750332 -11.995558 356082.26 289090.23 356398.63 -0.0025982922 6095.388 -0.00058799006 -11.995558 356082.26 289090.23 356398.63 -0.0025982922 6095.388 -0.00058799006 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22900 ave 22900 max 22900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22900 Ave neighs/atom = 1145 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.774785e-06 -4.6646142e-06 -4.7759854e-06) to (7.3191594 7.3173345 7.3173347) with tilt (3.8965993e-13 3.2427336e-08 -1.7569586e-12) triclinic box = (-4.774785e-06 -4.6657774e-06 -4.7759854e-06) to (7.3191594 7.3191593 7.3173347) with tilt (3.8965993e-13 3.2427336e-08 -1.7569586e-12) triclinic box = (-4.774785e-06 -4.6657774e-06 -4.7771764e-06) to (7.3191594 7.3191593 7.3191594) with tilt (3.8965993e-13 3.2427336e-08 -1.7569586e-12) triclinic box = (-4.774785e-06 -4.6657774e-06 -4.7771764e-06) to (7.3191594 7.3191593 7.3191594) with tilt (3.897571e-13 3.2427336e-08 -1.7569586e-12) triclinic box = (-4.774785e-06 -4.6657774e-06 -4.7771764e-06) to (7.3191594 7.3191593 7.3191594) with tilt (3.897571e-13 3.2435423e-08 -1.7569586e-12) triclinic box = (-4.774785e-06 -4.6657774e-06 -4.7771764e-06) to (7.3191594 7.3191593 7.3191594) with tilt (3.897571e-13 3.2435423e-08 -1.7573968e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1806075 estimated absolute RMS force accuracy = 1.5553759e-05 estimated relative force accuracy = 1.0801487e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.057968613 -11.994373 355226.56 288325.94 355541.87 0.02190076 6131.4957 -0.011287161 -11.994373 355226.56 288325.94 355541.87 0.02190076 6131.4957 -0.011287161 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22888 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 1144.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7759755e-06 -4.6657774e-06 -4.7771764e-06) to (7.3209842 7.3191593 7.3191594) with tilt (3.897571e-13 3.2435423e-08 -1.7573968e-12) triclinic box = (-4.7759755e-06 -4.6669407e-06 -4.7771764e-06) to (7.3209842 7.3209841 7.3191594) with tilt (3.897571e-13 3.2435423e-08 -1.7573968e-12) triclinic box = (-4.7759755e-06 -4.6669407e-06 -4.7783675e-06) to (7.3209842 7.3209841 7.3209842) with tilt (3.897571e-13 3.2435423e-08 -1.7573968e-12) triclinic box = (-4.7759755e-06 -4.6669407e-06 -4.7783675e-06) to (7.3209842 7.3209841 7.3209842) with tilt (3.8985427e-13 3.2435423e-08 -1.7573968e-12) triclinic box = (-4.7759755e-06 -4.6669407e-06 -4.7783675e-06) to (7.3209842 7.3209841 7.3209842) with tilt (3.8985427e-13 3.2443509e-08 -1.7573968e-12) triclinic box = (-4.7759755e-06 -4.6669407e-06 -4.7783675e-06) to (7.3209842 7.3209841 7.3209842) with tilt (3.8985427e-13 3.2443509e-08 -1.7578349e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18060492 estimated absolute RMS force accuracy = 1.5552928e-05 estimated relative force accuracy = 1.0800911e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.063182 -11.993194 354372.21 287562.49 354686.12 -0.0039784744 6167.6491 -0.0090174547 -11.993194 354372.21 287562.49 354686.12 -0.0039784744 6167.6491 -0.0090174547 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22872 ave 22872 max 22872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22872 Ave neighs/atom = 1143.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7771659e-06 -4.6669407e-06 -4.7783675e-06) to (7.322809 7.3209841 7.3209842) with tilt (3.8985427e-13 3.2443509e-08 -1.7578349e-12) triclinic box = (-4.7771659e-06 -4.6681039e-06 -4.7783675e-06) to (7.322809 7.3228089 7.3209842) with tilt (3.8985427e-13 3.2443509e-08 -1.7578349e-12) triclinic box = (-4.7771659e-06 -4.6681039e-06 -4.7795585e-06) to (7.322809 7.3228089 7.322809) with tilt (3.8985427e-13 3.2443509e-08 -1.7578349e-12) triclinic box = (-4.7771659e-06 -4.6681039e-06 -4.7795585e-06) to (7.322809 7.3228089 7.322809) with tilt (3.8995144e-13 3.2443509e-08 -1.7578349e-12) triclinic box = (-4.7771659e-06 -4.6681039e-06 -4.7795585e-06) to (7.322809 7.3228089 7.322809) with tilt (3.8995144e-13 3.2451596e-08 -1.7578349e-12) triclinic box = (-4.7771659e-06 -4.6681039e-06 -4.7795585e-06) to (7.322809 7.3228089 7.322809) with tilt (3.8995144e-13 3.2451596e-08 -1.758273e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18060233 estimated absolute RMS force accuracy = 1.5552098e-05 estimated relative force accuracy = 1.0800334e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.068376637 -11.992005 353519.72 286801.85 353833.72 0.0052692617 6203.3213 -0.011358508 -11.992005 353519.72 286801.85 353833.72 0.0052692617 6203.3213 -0.011358508 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 1142.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7783563e-06 -4.6681039e-06 -4.7795585e-06) to (7.3246337 7.3228089 7.322809) with tilt (3.8995144e-13 3.2451596e-08 -1.758273e-12) triclinic box = (-4.7783563e-06 -4.6692672e-06 -4.7795585e-06) to (7.3246337 7.3246336 7.322809) with tilt (3.8995144e-13 3.2451596e-08 -1.758273e-12) triclinic box = (-4.7783563e-06 -4.6692672e-06 -4.7807495e-06) to (7.3246337 7.3246336 7.3246337) with tilt (3.8995144e-13 3.2451596e-08 -1.758273e-12) triclinic box = (-4.7783563e-06 -4.6692672e-06 -4.7807495e-06) to (7.3246337 7.3246336 7.3246337) with tilt (3.9004861e-13 3.2451596e-08 -1.758273e-12) triclinic box = (-4.7783563e-06 -4.6692672e-06 -4.7807495e-06) to (7.3246337 7.3246336 7.3246337) with tilt (3.9004861e-13 3.2459682e-08 -1.758273e-12) triclinic box = (-4.7783563e-06 -4.6692672e-06 -4.7807495e-06) to (7.3246337 7.3246336 7.3246337) with tilt (3.9004861e-13 3.2459682e-08 -1.7587112e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18059974 estimated absolute RMS force accuracy = 1.5551269e-05 estimated relative force accuracy = 1.0799758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.073555559 -11.990808 352670.08 286042.96 352983.45 0.00094080813 6238.954 -0.010977023 -11.990808 352670.08 286042.96 352983.45 0.00094080813 6238.954 -0.010977023 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 1140.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7795467e-06 -4.6692672e-06 -4.7807495e-06) to (7.3264585 7.3246336 7.3246337) with tilt (3.9004861e-13 3.2459682e-08 -1.7587112e-12) triclinic box = (-4.7795467e-06 -4.6704304e-06 -4.7807495e-06) to (7.3264585 7.3264584 7.3246337) with tilt (3.9004861e-13 3.2459682e-08 -1.7587112e-12) triclinic box = (-4.7795467e-06 -4.6704304e-06 -4.7819405e-06) to (7.3264585 7.3264584 7.3264585) with tilt (3.9004861e-13 3.2459682e-08 -1.7587112e-12) triclinic box = (-4.7795467e-06 -4.6704304e-06 -4.7819405e-06) to (7.3264585 7.3264584 7.3264585) with tilt (3.9014579e-13 3.2459682e-08 -1.7587112e-12) triclinic box = (-4.7795467e-06 -4.6704304e-06 -4.7819405e-06) to (7.3264585 7.3264584 7.3264585) with tilt (3.9014579e-13 3.2467769e-08 -1.7587112e-12) triclinic box = (-4.7795467e-06 -4.6704304e-06 -4.7819405e-06) to (7.3264585 7.3264584 7.3264585) with tilt (3.9014579e-13 3.2467769e-08 -1.7591493e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18059716 estimated absolute RMS force accuracy = 1.555044e-05 estimated relative force accuracy = 1.0799183e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.078720339 -11.989628 351820.77 285284.31 352133.01 -0.0061322625 6274.6965 0.015328703 -11.989628 351820.77 285284.31 352133.01 -0.0061322625 6274.6965 0.015328703 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22808 ave 22808 max 22808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22808 Ave neighs/atom = 1140.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7807372e-06 -4.6704304e-06 -4.7819405e-06) to (7.3282833 7.3264584 7.3264585) with tilt (3.9014579e-13 3.2467769e-08 -1.7591493e-12) triclinic box = (-4.7807372e-06 -4.6715936e-06 -4.7819405e-06) to (7.3282833 7.3282832 7.3264585) with tilt (3.9014579e-13 3.2467769e-08 -1.7591493e-12) triclinic box = (-4.7807372e-06 -4.6715936e-06 -4.7831315e-06) to (7.3282833 7.3282832 7.3282833) with tilt (3.9014579e-13 3.2467769e-08 -1.7591493e-12) triclinic box = (-4.7807372e-06 -4.6715936e-06 -4.7831315e-06) to (7.3282833 7.3282832 7.3282833) with tilt (3.9024296e-13 3.2467769e-08 -1.7591493e-12) triclinic box = (-4.7807372e-06 -4.6715936e-06 -4.7831315e-06) to (7.3282833 7.3282832 7.3282833) with tilt (3.9024296e-13 3.2475856e-08 -1.7591493e-12) triclinic box = (-4.7807372e-06 -4.6715936e-06 -4.7831315e-06) to (7.3282833 7.3282832 7.3282833) with tilt (3.9024296e-13 3.2475856e-08 -1.7595875e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18059457 estimated absolute RMS force accuracy = 1.5549612e-05 estimated relative force accuracy = 1.0798608e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.083878667 -11.988429 350974.43 284528.83 351285.73 -0.0033267377 6310.0685 -0.014560062 -11.988429 350974.43 284528.83 351285.73 -0.0033267377 6310.0685 -0.014560062 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22788 ave 22788 max 22788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22788 Ave neighs/atom = 1139.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7819276e-06 -4.6715936e-06 -4.7831315e-06) to (7.3301081 7.3282832 7.3282833) with tilt (3.9024296e-13 3.2475856e-08 -1.7595875e-12) triclinic box = (-4.7819276e-06 -4.6727569e-06 -4.7831315e-06) to (7.3301081 7.3301079 7.3282833) with tilt (3.9024296e-13 3.2475856e-08 -1.7595875e-12) triclinic box = (-4.7819276e-06 -4.6727569e-06 -4.7843225e-06) to (7.3301081 7.3301079 7.3301081) with tilt (3.9024296e-13 3.2475856e-08 -1.7595875e-12) triclinic box = (-4.7819276e-06 -4.6727569e-06 -4.7843225e-06) to (7.3301081 7.3301079 7.3301081) with tilt (3.9034013e-13 3.2475856e-08 -1.7595875e-12) triclinic box = (-4.7819276e-06 -4.6727569e-06 -4.7843225e-06) to (7.3301081 7.3301079 7.3301081) with tilt (3.9034013e-13 3.2483942e-08 -1.7595875e-12) triclinic box = (-4.7819276e-06 -4.6727569e-06 -4.7843225e-06) to (7.3301081 7.3301079 7.3301081) with tilt (3.9034013e-13 3.2483942e-08 -1.7600256e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18059198 estimated absolute RMS force accuracy = 1.5548786e-05 estimated relative force accuracy = 1.0798034e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.089018002 -11.987232 350129.05 283774.68 350440.49 -0.016550281 6345.1778 -0.0028915921 -11.987232 350129.05 283774.68 350440.49 -0.016550281 6345.1778 -0.0028915921 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22740 ave 22740 max 22740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22740 Ave neighs/atom = 1137 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.783118e-06 -4.6727569e-06 -4.7843225e-06) to (7.3319328 7.3301079 7.3301081) with tilt (3.9034013e-13 3.2483942e-08 -1.7600256e-12) triclinic box = (-4.783118e-06 -4.6739201e-06 -4.7843225e-06) to (7.3319328 7.3319327 7.3301081) with tilt (3.9034013e-13 3.2483942e-08 -1.7600256e-12) triclinic box = (-4.783118e-06 -4.6739201e-06 -4.7855136e-06) to (7.3319328 7.3319327 7.3319328) with tilt (3.9034013e-13 3.2483942e-08 -1.7600256e-12) triclinic box = (-4.783118e-06 -4.6739201e-06 -4.7855136e-06) to (7.3319328 7.3319327 7.3319328) with tilt (3.904373e-13 3.2483942e-08 -1.7600256e-12) triclinic box = (-4.783118e-06 -4.6739201e-06 -4.7855136e-06) to (7.3319328 7.3319327 7.3319328) with tilt (3.904373e-13 3.2492029e-08 -1.7600256e-12) triclinic box = (-4.783118e-06 -4.6739201e-06 -4.7855136e-06) to (7.3319328 7.3319327 7.3319328) with tilt (3.904373e-13 3.2492029e-08 -1.7604638e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1805894 estimated absolute RMS force accuracy = 1.5547959e-05 estimated relative force accuracy = 1.079746e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.094135004 -11.986033 349286.04 283022 349597.25 -0.013048445 6380.5699 -0.0011367752 -11.986033 349286.04 283022 349597.25 -0.013048445 6380.5699 -0.0011367752 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22716 ave 22716 max 22716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22716 Ave neighs/atom = 1135.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7843084e-06 -4.6739201e-06 -4.7855136e-06) to (7.3337576 7.3319327 7.3319328) with tilt (3.904373e-13 3.2492029e-08 -1.7604638e-12) triclinic box = (-4.7843084e-06 -4.6750834e-06 -4.7855136e-06) to (7.3337576 7.3337575 7.3319328) with tilt (3.904373e-13 3.2492029e-08 -1.7604638e-12) triclinic box = (-4.7843084e-06 -4.6750834e-06 -4.7867046e-06) to (7.3337576 7.3337575 7.3337576) with tilt (3.904373e-13 3.2492029e-08 -1.7604638e-12) triclinic box = (-4.7843084e-06 -4.6750834e-06 -4.7867046e-06) to (7.3337576 7.3337575 7.3337576) with tilt (3.9053447e-13 3.2492029e-08 -1.7604638e-12) triclinic box = (-4.7843084e-06 -4.6750834e-06 -4.7867046e-06) to (7.3337576 7.3337575 7.3337576) with tilt (3.9053447e-13 3.2500116e-08 -1.7604638e-12) triclinic box = (-4.7843084e-06 -4.6750834e-06 -4.7867046e-06) to (7.3337576 7.3337575 7.3337576) with tilt (3.9053447e-13 3.2500116e-08 -1.7609019e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058682 estimated absolute RMS force accuracy = 1.5547134e-05 estimated relative force accuracy = 1.0796887e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.099252909 -11.984838 348444.93 282271.31 348754.28 -0.0074149507 6415.3496 -0.01512454 -11.984838 348444.93 282271.31 348754.28 -0.0074149507 6415.3496 -0.01512454 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22352 ave 22352 max 22352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22352 Ave neighs/atom = 1117.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7854988e-06 -4.6750834e-06 -4.7867046e-06) to (7.3355824 7.3337575 7.3337576) with tilt (3.9053447e-13 3.2500116e-08 -1.7609019e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7867046e-06) to (7.3355824 7.3355823 7.3337576) with tilt (3.9053447e-13 3.2500116e-08 -1.7609019e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9053447e-13 3.2500116e-08 -1.7609019e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2500116e-08 -1.7609019e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2508202e-08 -1.7609019e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2508202e-08 -1.7613401e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058423 estimated absolute RMS force accuracy = 1.554631e-05 estimated relative force accuracy = 1.0796314e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3306 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0.10435173 -11.983638 347605.51 281522.51 347914.09 -0.0052997325 6450.4463 0.0034293887 -11.983638 347605.51 281522.51 347914.09 -0.0052997325 6450.4463 0.0034293887 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22328 ave 22328 max 22328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22328 Ave neighs/atom = 1116.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 325680.70421659148997 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2508202e-08 -1.7613401e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2508202e-08 -1.7613401e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2508202e-08 -1.7613401e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2508202e-08 -1.7613401e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2508202e-08 -1.7613401e-12) triclinic box = (-4.7854988e-06 -4.6762466e-06 -4.7878956e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9063165e-13 3.2508202e-08 -1.7613401e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058423 estimated absolute RMS force accuracy = 1.554631e-05 estimated relative force accuracy = 1.0796314e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3306 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3306 0 -11.983638 347605.51 281522.51 347914.09 -0.0052997323 6450.4463 0.0034293883 -11.983638 347605.51 281522.51 347914.09 -0.0052997323 6450.4463 0.0034293883 3309 0 -11.983639 347605.52 281522.49 347914.08 -0.0043315821 6450.4521 -0.0093885694 -11.983639 347605.52 281522.49 347914.08 -0.0043315821 6450.4521 -0.0093885694 Loop time of 0.0414117 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9836384172812 -11.9836385325277 -11.9836385325277 Force two-norm initial, final = 139.61914 139.61914 Force max component initial, final = 85.711 85.710998 Final line search alpha, max atom move = 8.9013017e-12 7.6293945e-10 Iterations, force evaluations = 3 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035425 | 0.035425 | 0.035425 | 0.0 | 85.54 Bond | 1.4102e-05 | 1.4102e-05 | 1.4102e-05 | 0.0 | 0.03 Kspace | 0.00024326 | 0.00024326 | 0.00024326 | 0.0 | 0.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.368e-06 | 9.368e-06 | 9.368e-06 | 0.0 | 0.02 Other | | 0.003351 | | | 8.09 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22328 ave 22328 max 22328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22328 Ave neighs/atom = 1116.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058423 estimated absolute RMS force accuracy = 1.554631e-05 estimated relative force accuracy = 1.0796314e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3309 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3309 0.10435185 -11.983639 347593.15 281522.49 347890.26 -0.0045394033 6448.5498 -0.0099025203 -11.983639 347593.15 281522.49 347890.26 -0.0045394033 6448.5498 -0.0099025203 3349 0.0023700129 -11.983967 352168.23 282668.79 352458.95 0.0070958052 5735.041 -0.0019099995 -11.983967 352168.23 282668.79 352458.95 0.0070958052 5735.041 -0.0019099995 Loop time of 0.0301683 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.9836385325275 -11.983966393308 -11.9839667123893 Force two-norm initial, final = 0.43136252 0.0079221627 Force max component initial, final = 0.10435185 0.0023700129 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027897 | 0.027897 | 0.027897 | 0.0 | 92.47 Bond | 9.412e-06 | 9.412e-06 | 9.412e-06 | 0.0 | 0.03 Kspace | 0.00018377 | 0.00018377 | 0.00018377 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001905 | 0.001905 | 0.001905 | 0.0 | 6.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001731 | | | 0.57 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22328 ave 22328 max 22328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22328 Ave neighs/atom = 1116.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 82 =========================== Changing box ... triclinic box = (-4.778263e-06 -4.6898334e-06 -4.8046854e-06) to (7.2989045 7.3355823 7.3355824) with tilt (3.9006281e-13 3.313064e-08 -1.7613431e-12) triclinic box = (-4.778263e-06 -4.6663843e-06 -4.8046854e-06) to (7.2989045 7.2989044 7.3355824) with tilt (3.9006281e-13 3.313064e-08 -1.7613431e-12) triclinic box = (-4.778263e-06 -4.6663843e-06 -4.780662e-06) to (7.2989045 7.2989044 7.2989045) with tilt (3.9006281e-13 3.313064e-08 -1.7613431e-12) triclinic box = (-4.778263e-06 -4.6663843e-06 -4.780662e-06) to (7.2989045 7.2989044 7.2989045) with tilt (3.881125e-13 3.313064e-08 -1.7613431e-12) triclinic box = (-4.778263e-06 -4.6663843e-06 -4.780662e-06) to (7.2989045 7.2989044 7.2989045) with tilt (3.881125e-13 3.2964987e-08 -1.7613431e-12) triclinic box = (-4.778263e-06 -4.6663843e-06 -4.780662e-06) to (7.2989045 7.2989044 7.2989045) with tilt (3.881125e-13 3.2964987e-08 -1.7525363e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063627 estimated absolute RMS force accuracy = 1.5563033e-05 estimated relative force accuracy = 1.0807928e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.11107332 -12.007094 369583.31 298099.07 369887.87 -0.0098405606 5000.7913 0.0044498723 -12.007094 369583.31 298099.07 369887.87 -0.0098405606 5000.7913 0.0044498723 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 1152.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7794635e-06 -4.6663843e-06 -4.780662e-06) to (7.3007384 7.2989044 7.2989045) with tilt (3.881125e-13 3.2964987e-08 -1.7525363e-12) triclinic box = (-4.7794635e-06 -4.6675567e-06 -4.780662e-06) to (7.3007384 7.3007383 7.2989045) with tilt (3.881125e-13 3.2964987e-08 -1.7525363e-12) triclinic box = (-4.7794635e-06 -4.6675567e-06 -4.7818632e-06) to (7.3007384 7.3007383 7.3007384) with tilt (3.881125e-13 3.2964987e-08 -1.7525363e-12) triclinic box = (-4.7794635e-06 -4.6675567e-06 -4.7818632e-06) to (7.3007384 7.3007383 7.3007384) with tilt (3.8821001e-13 3.2964987e-08 -1.7525363e-12) triclinic box = (-4.7794635e-06 -4.6675567e-06 -4.7818632e-06) to (7.3007384 7.3007383 7.3007384) with tilt (3.8821001e-13 3.2973269e-08 -1.7525363e-12) triclinic box = (-4.7794635e-06 -4.6675567e-06 -4.7818632e-06) to (7.3007384 7.3007383 7.3007384) with tilt (3.8821001e-13 3.2973269e-08 -1.7529767e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063366 estimated absolute RMS force accuracy = 1.5562189e-05 estimated relative force accuracy = 1.0807342e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.10543962 -12.005962 368693.39 297309.77 368997.51 0.0017248066 5038.5831 -0.00586897 -12.005962 368693.39 297309.77 368997.51 0.0017248066 5038.5831 -0.00586897 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23038 ave 23038 max 23038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23038 Ave neighs/atom = 1151.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7806641e-06 -4.6675567e-06 -4.7818632e-06) to (7.3025723 7.3007383 7.3007384) with tilt (3.8821001e-13 3.2973269e-08 -1.7529767e-12) triclinic box = (-4.7806641e-06 -4.6687292e-06 -4.7818632e-06) to (7.3025723 7.3025722 7.3007384) with tilt (3.8821001e-13 3.2973269e-08 -1.7529767e-12) triclinic box = (-4.7806641e-06 -4.6687292e-06 -4.7830643e-06) to (7.3025723 7.3025722 7.3025723) with tilt (3.8821001e-13 3.2973269e-08 -1.7529767e-12) triclinic box = (-4.7806641e-06 -4.6687292e-06 -4.7830643e-06) to (7.3025723 7.3025722 7.3025723) with tilt (3.8830753e-13 3.2973269e-08 -1.7529767e-12) triclinic box = (-4.7806641e-06 -4.6687292e-06 -4.7830643e-06) to (7.3025723 7.3025722 7.3025723) with tilt (3.8830753e-13 3.2981552e-08 -1.7529767e-12) triclinic box = (-4.7806641e-06 -4.6687292e-06 -4.7830643e-06) to (7.3025723 7.3025722 7.3025723) with tilt (3.8830753e-13 3.2981552e-08 -1.753417e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18063106 estimated absolute RMS force accuracy = 1.5561347e-05 estimated relative force accuracy = 1.0806757e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.099829529 -12.004822 367806.74 296523.04 368109.58 -0.0055817846 5076.9775 0.0037977549 -12.004822 367806.74 296523.04 368109.58 -0.0055817846 5076.9775 0.0037977549 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 1150.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7818647e-06 -4.6687292e-06 -4.7830643e-06) to (7.3044062 7.3025722 7.3025723) with tilt (3.8830753e-13 3.2981552e-08 -1.753417e-12) triclinic box = (-4.7818647e-06 -4.6699016e-06 -4.7830643e-06) to (7.3044062 7.304406 7.3025723) with tilt (3.8830753e-13 3.2981552e-08 -1.753417e-12) triclinic box = (-4.7818647e-06 -4.6699016e-06 -4.7842655e-06) to (7.3044062 7.304406 7.3044062) with tilt (3.8830753e-13 3.2981552e-08 -1.753417e-12) triclinic box = (-4.7818647e-06 -4.6699016e-06 -4.7842655e-06) to (7.3044062 7.304406 7.3044062) with tilt (3.8840504e-13 3.2981552e-08 -1.753417e-12) triclinic box = (-4.7818647e-06 -4.6699016e-06 -4.7842655e-06) to (7.3044062 7.304406 7.3044062) with tilt (3.8840504e-13 3.2989835e-08 -1.753417e-12) triclinic box = (-4.7818647e-06 -4.6699016e-06 -4.7842655e-06) to (7.3044062 7.304406 7.3044062) with tilt (3.8840504e-13 3.2989835e-08 -1.7538573e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18062845 estimated absolute RMS force accuracy = 1.5560504e-05 estimated relative force accuracy = 1.0806172e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.094228977 -12.003675 366921.77 295738.19 367224.66 0.0063122612 5113.9427 -0.0037825339 -12.003675 366921.77 295738.19 367224.66 0.0063122612 5113.9427 -0.0037825339 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 1150.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7830652e-06 -4.6699016e-06 -4.7842655e-06) to (7.3062401 7.304406 7.3044062) with tilt (3.8840504e-13 3.2989835e-08 -1.7538573e-12) triclinic box = (-4.7830652e-06 -4.6710741e-06 -4.7842655e-06) to (7.3062401 7.3062399 7.3044062) with tilt (3.8840504e-13 3.2989835e-08 -1.7538573e-12) triclinic box = (-4.7830652e-06 -4.6710741e-06 -4.7854667e-06) to (7.3062401 7.3062399 7.3062401) with tilt (3.8840504e-13 3.2989835e-08 -1.7538573e-12) triclinic box = (-4.7830652e-06 -4.6710741e-06 -4.7854667e-06) to (7.3062401 7.3062399 7.3062401) with tilt (3.8850256e-13 3.2989835e-08 -1.7538573e-12) triclinic box = (-4.7830652e-06 -4.6710741e-06 -4.7854667e-06) to (7.3062401 7.3062399 7.3062401) with tilt (3.8850256e-13 3.2998117e-08 -1.7538573e-12) triclinic box = (-4.7830652e-06 -4.6710741e-06 -4.7854667e-06) to (7.3062401 7.3062399 7.3062401) with tilt (3.8850256e-13 3.2998117e-08 -1.7542977e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18062584 estimated absolute RMS force accuracy = 1.5559663e-05 estimated relative force accuracy = 1.0805588e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.08864889 -12.002526 366038.88 294955.3 366340.52 -0.002388664 5150.733 0.0018144182 -12.002526 366038.88 294955.3 366340.52 -0.002388664 5150.733 0.0018144182 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22954 ave 22954 max 22954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22954 Ave neighs/atom = 1147.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7842658e-06 -4.6710741e-06 -4.7854667e-06) to (7.3080739 7.3062399 7.3062401) with tilt (3.8850256e-13 3.2998117e-08 -1.7542977e-12) triclinic box = (-4.7842658e-06 -4.6722465e-06 -4.7854667e-06) to (7.3080739 7.3080738 7.3062401) with tilt (3.8850256e-13 3.2998117e-08 -1.7542977e-12) triclinic box = (-4.7842658e-06 -4.6722465e-06 -4.7866679e-06) to (7.3080739 7.3080738 7.308074) with tilt (3.8850256e-13 3.2998117e-08 -1.7542977e-12) triclinic box = (-4.7842658e-06 -4.6722465e-06 -4.7866679e-06) to (7.3080739 7.3080738 7.308074) with tilt (3.8860008e-13 3.2998117e-08 -1.7542977e-12) triclinic box = (-4.7842658e-06 -4.6722465e-06 -4.7866679e-06) to (7.3080739 7.3080738 7.308074) with tilt (3.8860008e-13 3.30064e-08 -1.7542977e-12) triclinic box = (-4.7842658e-06 -4.6722465e-06 -4.7866679e-06) to (7.3080739 7.3080738 7.308074) with tilt (3.8860008e-13 3.30064e-08 -1.754738e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18062324 estimated absolute RMS force accuracy = 1.5558822e-05 estimated relative force accuracy = 1.0805004e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.083080008 -12.001389 365157.97 294173.33 365458.81 0.0037957265 5188.5959 0.00078298246 -12.001389 365157.97 294173.33 365458.81 0.0037957265 5188.5959 0.00078298246 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22950 ave 22950 max 22950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22950 Ave neighs/atom = 1147.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7854664e-06 -4.6722465e-06 -4.7866679e-06) to (7.3099078 7.3080738 7.308074) with tilt (3.8860008e-13 3.30064e-08 -1.754738e-12) triclinic box = (-4.7854664e-06 -4.673419e-06 -4.7866679e-06) to (7.3099078 7.3099077 7.308074) with tilt (3.8860008e-13 3.30064e-08 -1.754738e-12) triclinic box = (-4.7854664e-06 -4.673419e-06 -4.787869e-06) to (7.3099078 7.3099077 7.3099078) with tilt (3.8860008e-13 3.30064e-08 -1.754738e-12) triclinic box = (-4.7854664e-06 -4.673419e-06 -4.787869e-06) to (7.3099078 7.3099077 7.3099078) with tilt (3.8869759e-13 3.30064e-08 -1.754738e-12) triclinic box = (-4.7854664e-06 -4.673419e-06 -4.787869e-06) to (7.3099078 7.3099077 7.3099078) with tilt (3.8869759e-13 3.3014683e-08 -1.754738e-12) triclinic box = (-4.7854664e-06 -4.673419e-06 -4.787869e-06) to (7.3099078 7.3099077 7.3099078) with tilt (3.8869759e-13 3.3014683e-08 -1.7551784e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18062063 estimated absolute RMS force accuracy = 1.5557983e-05 estimated relative force accuracy = 1.0804421e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.077518794 -12.000241 364279.77 293394.58 364579.1 -0.0024965457 5225.4262 0.0099613776 -12.000241 364279.77 293394.58 364579.1 -0.0024965457 5225.4262 0.0099613776 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22932 ave 22932 max 22932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22932 Ave neighs/atom = 1146.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7866669e-06 -4.673419e-06 -4.787869e-06) to (7.3117417 7.3099077 7.3099078) with tilt (3.8869759e-13 3.3014683e-08 -1.7551784e-12) triclinic box = (-4.7866669e-06 -4.6745915e-06 -4.787869e-06) to (7.3117417 7.3117416 7.3099078) with tilt (3.8869759e-13 3.3014683e-08 -1.7551784e-12) triclinic box = (-4.7866669e-06 -4.6745915e-06 -4.7890702e-06) to (7.3117417 7.3117416 7.3117417) with tilt (3.8869759e-13 3.3014683e-08 -1.7551784e-12) triclinic box = (-4.7866669e-06 -4.6745915e-06 -4.7890702e-06) to (7.3117417 7.3117416 7.3117417) with tilt (3.8879511e-13 3.3014683e-08 -1.7551784e-12) triclinic box = (-4.7866669e-06 -4.6745915e-06 -4.7890702e-06) to (7.3117417 7.3117416 7.3117417) with tilt (3.8879511e-13 3.3022965e-08 -1.7551784e-12) triclinic box = (-4.7866669e-06 -4.6745915e-06 -4.7890702e-06) to (7.3117417 7.3117416 7.3117417) with tilt (3.8879511e-13 3.3022965e-08 -1.7556187e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18061803 estimated absolute RMS force accuracy = 1.5557144e-05 estimated relative force accuracy = 1.0803838e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.071979188 -11.999079 363402.45 292616.85 363701.58 0.0035601608 5262.5719 0.0034992124 -11.999079 363402.45 292616.85 363701.58 0.0035601608 5262.5719 0.0034992124 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22920 ave 22920 max 22920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22920 Ave neighs/atom = 1146 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7878675e-06 -4.6745915e-06 -4.7890702e-06) to (7.3135756 7.3117416 7.3117417) with tilt (3.8879511e-13 3.3022965e-08 -1.7556187e-12) triclinic box = (-4.7878675e-06 -4.6757639e-06 -4.7890702e-06) to (7.3135756 7.3135755 7.3117417) with tilt (3.8879511e-13 3.3022965e-08 -1.7556187e-12) triclinic box = (-4.7878675e-06 -4.6757639e-06 -4.7902714e-06) to (7.3135756 7.3135755 7.3135756) with tilt (3.8879511e-13 3.3022965e-08 -1.7556187e-12) triclinic box = (-4.7878675e-06 -4.6757639e-06 -4.7902714e-06) to (7.3135756 7.3135755 7.3135756) with tilt (3.8889262e-13 3.3022965e-08 -1.7556187e-12) triclinic box = (-4.7878675e-06 -4.6757639e-06 -4.7902714e-06) to (7.3135756 7.3135755 7.3135756) with tilt (3.8889262e-13 3.3031248e-08 -1.7556187e-12) triclinic box = (-4.7878675e-06 -4.6757639e-06 -4.7902714e-06) to (7.3135756 7.3135755 7.3135756) with tilt (3.8889262e-13 3.3031248e-08 -1.756059e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18061543 estimated absolute RMS force accuracy = 1.5556306e-05 estimated relative force accuracy = 1.0803256e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.066464838 -11.997935 362525.45 291840.98 362825.25 -0.0023824301 5299.7082 0.0052542421 -11.997935 362525.45 291840.98 362825.25 -0.0023824301 5299.7082 0.0052542421 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22904 Ave neighs/atom = 1145.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7890681e-06 -4.6757639e-06 -4.7902714e-06) to (7.3154095 7.3135755 7.3135756) with tilt (3.8889262e-13 3.3031248e-08 -1.756059e-12) triclinic box = (-4.7890681e-06 -4.6769364e-06 -4.7902714e-06) to (7.3154095 7.3154094 7.3135756) with tilt (3.8889262e-13 3.3031248e-08 -1.756059e-12) triclinic box = (-4.7890681e-06 -4.6769364e-06 -4.7914725e-06) to (7.3154095 7.3154094 7.3154095) with tilt (3.8889262e-13 3.3031248e-08 -1.756059e-12) triclinic box = (-4.7890681e-06 -4.6769364e-06 -4.7914725e-06) to (7.3154095 7.3154094 7.3154095) with tilt (3.8899014e-13 3.3031248e-08 -1.756059e-12) triclinic box = (-4.7890681e-06 -4.6769364e-06 -4.7914725e-06) to (7.3154095 7.3154094 7.3154095) with tilt (3.8899014e-13 3.3039531e-08 -1.756059e-12) triclinic box = (-4.7890681e-06 -4.6769364e-06 -4.7914725e-06) to (7.3154095 7.3154094 7.3154095) with tilt (3.8899014e-13 3.3039531e-08 -1.7564994e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18061282 estimated absolute RMS force accuracy = 1.5555468e-05 estimated relative force accuracy = 1.0802675e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.060942022 -11.996786 361653.39 291067.74 361950.6 0.0057353005 5336.5272 2.0136276e-05 -11.996786 361653.39 291067.74 361950.6 0.0057353005 5336.5272 2.0136276e-05 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22892 ave 22892 max 22892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22892 Ave neighs/atom = 1144.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7902687e-06 -4.6769364e-06 -4.7914725e-06) to (7.3172434 7.3154094 7.3154095) with tilt (3.8899014e-13 3.3039531e-08 -1.7564994e-12) triclinic box = (-4.7902687e-06 -4.6781088e-06 -4.7914725e-06) to (7.3172434 7.3172433 7.3154095) with tilt (3.8899014e-13 3.3039531e-08 -1.7564994e-12) triclinic box = (-4.7902687e-06 -4.6781088e-06 -4.7926737e-06) to (7.3172434 7.3172433 7.3172434) with tilt (3.8899014e-13 3.3039531e-08 -1.7564994e-12) triclinic box = (-4.7902687e-06 -4.6781088e-06 -4.7926737e-06) to (7.3172434 7.3172433 7.3172434) with tilt (3.8908765e-13 3.3039531e-08 -1.7564994e-12) triclinic box = (-4.7902687e-06 -4.6781088e-06 -4.7926737e-06) to (7.3172434 7.3172433 7.3172434) with tilt (3.8908765e-13 3.3047813e-08 -1.7564994e-12) triclinic box = (-4.7902687e-06 -4.6781088e-06 -4.7926737e-06) to (7.3172434 7.3172433 7.3172434) with tilt (3.8908765e-13 3.3047813e-08 -1.7569397e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18061022 estimated absolute RMS force accuracy = 1.5554632e-05 estimated relative force accuracy = 1.0802094e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.055447652 -11.995618 360781.99 290295.68 361079.34 0.0037950907 5373.5639 -0.0024758463 -11.995618 360781.99 290295.68 361079.34 0.0037950907 5373.5639 -0.0024758463 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22880 ave 22880 max 22880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22880 Ave neighs/atom = 1144 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7914692e-06 -4.6781088e-06 -4.7926737e-06) to (7.3190773 7.3172433 7.3172434) with tilt (3.8908765e-13 3.3047813e-08 -1.7569397e-12) triclinic box = (-4.7914692e-06 -4.6792813e-06 -4.7926737e-06) to (7.3190773 7.3190772 7.3172434) with tilt (3.8908765e-13 3.3047813e-08 -1.7569397e-12) triclinic box = (-4.7914692e-06 -4.6792813e-06 -4.7938749e-06) to (7.3190773 7.3190772 7.3190773) with tilt (3.8908765e-13 3.3047813e-08 -1.7569397e-12) triclinic box = (-4.7914692e-06 -4.6792813e-06 -4.7938749e-06) to (7.3190773 7.3190772 7.3190773) with tilt (3.8918517e-13 3.3047813e-08 -1.7569397e-12) triclinic box = (-4.7914692e-06 -4.6792813e-06 -4.7938749e-06) to (7.3190773 7.3190772 7.3190773) with tilt (3.8918517e-13 3.3056096e-08 -1.7569397e-12) triclinic box = (-4.7914692e-06 -4.6792813e-06 -4.7938749e-06) to (7.3190773 7.3190772 7.3190773) with tilt (3.8918517e-13 3.3056096e-08 -1.75738e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18060762 estimated absolute RMS force accuracy = 1.5553796e-05 estimated relative force accuracy = 1.0801513e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.049971221 -11.994461 359911.45 289525.18 360208.18 0.0049881656 5410.0842 3.7691152e-05 -11.994461 359911.45 289525.18 360208.18 0.0049881656 5410.0842 3.7691152e-05 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22868 ave 22868 max 22868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22868 Ave neighs/atom = 1143.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7926698e-06 -4.6792813e-06 -4.7938749e-06) to (7.3209112 7.3190772 7.3190773) with tilt (3.8918517e-13 3.3056096e-08 -1.75738e-12) triclinic box = (-4.7926698e-06 -4.6804538e-06 -4.7938749e-06) to (7.3209112 7.3209111 7.3190773) with tilt (3.8918517e-13 3.3056096e-08 -1.75738e-12) triclinic box = (-4.7926698e-06 -4.6804538e-06 -4.7950761e-06) to (7.3209112 7.3209111 7.3209112) with tilt (3.8918517e-13 3.3056096e-08 -1.75738e-12) triclinic box = (-4.7926698e-06 -4.6804538e-06 -4.7950761e-06) to (7.3209112 7.3209111 7.3209112) with tilt (3.8928269e-13 3.3056096e-08 -1.75738e-12) triclinic box = (-4.7926698e-06 -4.6804538e-06 -4.7950761e-06) to (7.3209112 7.3209111 7.3209112) with tilt (3.8928269e-13 3.3064379e-08 -1.75738e-12) triclinic box = (-4.7926698e-06 -4.6804538e-06 -4.7950761e-06) to (7.3209112 7.3209111 7.3209112) with tilt (3.8928269e-13 3.3064379e-08 -1.7578204e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18060502 estimated absolute RMS force accuracy = 1.5552961e-05 estimated relative force accuracy = 1.0800934e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.044503706 -11.993309 359043.45 288755.98 359338.91 -0.0016616466 5446.6206 -0.0008151501 -11.993309 359043.45 288755.98 359338.91 -0.0016616466 5446.6206 -0.0008151501 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22856 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 1142.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7938704e-06 -4.6804538e-06 -4.7950761e-06) to (7.3227451 7.3209111 7.3209112) with tilt (3.8928269e-13 3.3064379e-08 -1.7578204e-12) triclinic box = (-4.7938704e-06 -4.6816262e-06 -4.7950761e-06) to (7.3227451 7.322745 7.3209112) with tilt (3.8928269e-13 3.3064379e-08 -1.7578204e-12) triclinic box = (-4.7938704e-06 -4.6816262e-06 -4.7962772e-06) to (7.3227451 7.322745 7.3227451) with tilt (3.8928269e-13 3.3064379e-08 -1.7578204e-12) triclinic box = (-4.7938704e-06 -4.6816262e-06 -4.7962772e-06) to (7.3227451 7.322745 7.3227451) with tilt (3.893802e-13 3.3064379e-08 -1.7578204e-12) triclinic box = (-4.7938704e-06 -4.6816262e-06 -4.7962772e-06) to (7.3227451 7.322745 7.3227451) with tilt (3.893802e-13 3.3072661e-08 -1.7578204e-12) triclinic box = (-4.7938704e-06 -4.6816262e-06 -4.7962772e-06) to (7.3227451 7.322745 7.3227451) with tilt (3.893802e-13 3.3072661e-08 -1.7582607e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18060242 estimated absolute RMS force accuracy = 1.5552127e-05 estimated relative force accuracy = 1.0800354e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.039047495 -11.992147 358178.04 287988.97 358472.58 -0.0030685201 5483.2427 0.0024287464 -11.992147 358178.04 287988.97 358472.58 -0.0030685201 5483.2427 0.0024287464 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22852 ave 22852 max 22852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22852 Ave neighs/atom = 1142.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7950709e-06 -4.6816262e-06 -4.7962772e-06) to (7.324579 7.322745 7.3227451) with tilt (3.893802e-13 3.3072661e-08 -1.7582607e-12) triclinic box = (-4.7950709e-06 -4.6827987e-06 -4.7962772e-06) to (7.324579 7.3245789 7.3227451) with tilt (3.893802e-13 3.3072661e-08 -1.7582607e-12) triclinic box = (-4.7950709e-06 -4.6827987e-06 -4.7974784e-06) to (7.324579 7.3245789 7.324579) with tilt (3.893802e-13 3.3072661e-08 -1.7582607e-12) triclinic box = (-4.7950709e-06 -4.6827987e-06 -4.7974784e-06) to (7.324579 7.3245789 7.324579) with tilt (3.8947772e-13 3.3072661e-08 -1.7582607e-12) triclinic box = (-4.7950709e-06 -4.6827987e-06 -4.7974784e-06) to (7.324579 7.3245789 7.324579) with tilt (3.8947772e-13 3.3080944e-08 -1.7582607e-12) triclinic box = (-4.7950709e-06 -4.6827987e-06 -4.7974784e-06) to (7.324579 7.3245789 7.324579) with tilt (3.8947772e-13 3.3080944e-08 -1.758701e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18059982 estimated absolute RMS force accuracy = 1.5551293e-05 estimated relative force accuracy = 1.0799776e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.033612807 -11.990974 357314.44 287224.52 357608.35 -0.0025887446 5519.7967 0.017241565 -11.990974 357314.44 287224.52 357608.35 -0.0025887446 5519.7967 0.017241565 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 1141.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7962715e-06 -4.6827987e-06 -4.7974784e-06) to (7.3264129 7.3245789 7.324579) with tilt (3.8947772e-13 3.3080944e-08 -1.758701e-12) triclinic box = (-4.7962715e-06 -4.6839711e-06 -4.7974784e-06) to (7.3264129 7.3264128 7.324579) with tilt (3.8947772e-13 3.3080944e-08 -1.758701e-12) triclinic box = (-4.7962715e-06 -4.6839711e-06 -4.7986796e-06) to (7.3264129 7.3264128 7.3264129) with tilt (3.8947772e-13 3.3080944e-08 -1.758701e-12) triclinic box = (-4.7962715e-06 -4.6839711e-06 -4.7986796e-06) to (7.3264129 7.3264128 7.3264129) with tilt (3.8957523e-13 3.3080944e-08 -1.758701e-12) triclinic box = (-4.7962715e-06 -4.6839711e-06 -4.7986796e-06) to (7.3264129 7.3264128 7.3264129) with tilt (3.8957523e-13 3.3089227e-08 -1.758701e-12) triclinic box = (-4.7962715e-06 -4.6839711e-06 -4.7986796e-06) to (7.3264129 7.3264128 7.3264129) with tilt (3.8957523e-13 3.3089227e-08 -1.7591414e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18059722 estimated absolute RMS force accuracy = 1.5550461e-05 estimated relative force accuracy = 1.0799197e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.028187844 -11.989814 356451.53 286460.71 356745.13 0.0080875562 5555.7032 -0.001115115 -11.989814 356451.53 286460.71 356745.13 0.0080875562 5555.7032 -0.001115115 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22820 Ave neighs/atom = 1141 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7974721e-06 -4.6839711e-06 -4.7986796e-06) to (7.3282468 7.3264128 7.3264129) with tilt (3.8957523e-13 3.3089227e-08 -1.7591414e-12) triclinic box = (-4.7974721e-06 -4.6851436e-06 -4.7986796e-06) to (7.3282468 7.3282467 7.3264129) with tilt (3.8957523e-13 3.3089227e-08 -1.7591414e-12) triclinic box = (-4.7974721e-06 -4.6851436e-06 -4.7998807e-06) to (7.3282468 7.3282467 7.3282468) with tilt (3.8957523e-13 3.3089227e-08 -1.7591414e-12) triclinic box = (-4.7974721e-06 -4.6851436e-06 -4.7998807e-06) to (7.3282468 7.3282467 7.3282468) with tilt (3.8967275e-13 3.3089227e-08 -1.7591414e-12) triclinic box = (-4.7974721e-06 -4.6851436e-06 -4.7998807e-06) to (7.3282468 7.3282467 7.3282468) with tilt (3.8967275e-13 3.3097509e-08 -1.7591414e-12) triclinic box = (-4.7974721e-06 -4.6851436e-06 -4.7998807e-06) to (7.3282468 7.3282467 7.3282468) with tilt (3.8967275e-13 3.3097509e-08 -1.7595817e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18059462 estimated absolute RMS force accuracy = 1.5549629e-05 estimated relative force accuracy = 1.079862e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.022782168 -11.98865 355591.51 285698.69 355884.08 -0.00099795826 5591.9626 0.0072013816 -11.98865 355591.51 285698.69 355884.08 -0.00099795826 5591.9626 0.0072013816 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22796 ave 22796 max 22796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22796 Ave neighs/atom = 1139.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7986726e-06 -4.6851436e-06 -4.7998807e-06) to (7.3300807 7.3282467 7.3282468) with tilt (3.8967275e-13 3.3097509e-08 -1.7595817e-12) triclinic box = (-4.7986726e-06 -4.686316e-06 -4.7998807e-06) to (7.3300807 7.3300806 7.3282468) with tilt (3.8967275e-13 3.3097509e-08 -1.7595817e-12) triclinic box = (-4.7986726e-06 -4.686316e-06 -4.8010819e-06) to (7.3300807 7.3300806 7.3300807) with tilt (3.8967275e-13 3.3097509e-08 -1.7595817e-12) triclinic box = (-4.7986726e-06 -4.686316e-06 -4.8010819e-06) to (7.3300807 7.3300806 7.3300807) with tilt (3.8977026e-13 3.3097509e-08 -1.7595817e-12) triclinic box = (-4.7986726e-06 -4.686316e-06 -4.8010819e-06) to (7.3300807 7.3300806 7.3300807) with tilt (3.8977026e-13 3.3105792e-08 -1.7595817e-12) triclinic box = (-4.7986726e-06 -4.686316e-06 -4.8010819e-06) to (7.3300807 7.3300806 7.3300807) with tilt (3.8977026e-13 3.3105792e-08 -1.760022e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18059202 estimated absolute RMS force accuracy = 1.5548798e-05 estimated relative force accuracy = 1.0798043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.017382588 -11.98748 354733.27 284939.04 355025.55 -0.0080575492 5627.9733 0.0078830767 -11.98748 354733.27 284939.04 355025.55 -0.0080575492 5627.9733 0.0078830767 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22748 ave 22748 max 22748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22748 Ave neighs/atom = 1137.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.7998732e-06 -4.686316e-06 -4.8010819e-06) to (7.3319146 7.3300806 7.3300807) with tilt (3.8977026e-13 3.3105792e-08 -1.760022e-12) triclinic box = (-4.7998732e-06 -4.6874885e-06 -4.8010819e-06) to (7.3319146 7.3319145 7.3300807) with tilt (3.8977026e-13 3.3105792e-08 -1.760022e-12) triclinic box = (-4.7998732e-06 -4.6874885e-06 -4.8022831e-06) to (7.3319146 7.3319145 7.3319146) with tilt (3.8977026e-13 3.3105792e-08 -1.760022e-12) triclinic box = (-4.7998732e-06 -4.6874885e-06 -4.8022831e-06) to (7.3319146 7.3319145 7.3319146) with tilt (3.8986778e-13 3.3105792e-08 -1.760022e-12) triclinic box = (-4.7998732e-06 -4.6874885e-06 -4.8022831e-06) to (7.3319146 7.3319145 7.3319146) with tilt (3.8986778e-13 3.3114075e-08 -1.760022e-12) triclinic box = (-4.7998732e-06 -4.6874885e-06 -4.8022831e-06) to (7.3319146 7.3319145 7.3319146) with tilt (3.8986778e-13 3.3114075e-08 -1.7604624e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058943 estimated absolute RMS force accuracy = 1.5547968e-05 estimated relative force accuracy = 1.0797466e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.0119996 -11.986303 353877 284180.64 354167.93 0.0017882915 5663.6712 -0.0065997863 -11.986303 353877 284180.64 354167.93 0.0017882915 5663.6712 -0.0065997863 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22732 ave 22732 max 22732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22732 Ave neighs/atom = 1136.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8010738e-06 -4.6874885e-06 -4.8022831e-06) to (7.3337485 7.3319145 7.3319146) with tilt (3.8986778e-13 3.3114075e-08 -1.7604624e-12) triclinic box = (-4.8010738e-06 -4.688661e-06 -4.8022831e-06) to (7.3337485 7.3337484 7.3319146) with tilt (3.8986778e-13 3.3114075e-08 -1.7604624e-12) triclinic box = (-4.8010738e-06 -4.688661e-06 -4.8034843e-06) to (7.3337485 7.3337484 7.3337485) with tilt (3.8986778e-13 3.3114075e-08 -1.7604624e-12) triclinic box = (-4.8010738e-06 -4.688661e-06 -4.8034843e-06) to (7.3337485 7.3337484 7.3337485) with tilt (3.899653e-13 3.3114075e-08 -1.7604624e-12) triclinic box = (-4.8010738e-06 -4.688661e-06 -4.8034843e-06) to (7.3337485 7.3337484 7.3337485) with tilt (3.899653e-13 3.3122357e-08 -1.7604624e-12) triclinic box = (-4.8010738e-06 -4.688661e-06 -4.8034843e-06) to (7.3337485 7.3337484 7.3337485) with tilt (3.899653e-13 3.3122357e-08 -1.7609027e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058683 estimated absolute RMS force accuracy = 1.5547138e-05 estimated relative force accuracy = 1.079689e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.006639728 -11.985133 353021.48 283424 353312.56 -0.00097327548 5699.291 -0.0045871582 -11.985133 353021.48 283424 353312.56 -0.00097327548 5699.291 -0.0045871582 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22368 ave 22368 max 22368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22368 Ave neighs/atom = 1118.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8022743e-06 -4.688661e-06 -4.8034843e-06) to (7.3355824 7.3337484 7.3337485) with tilt (3.899653e-13 3.3122357e-08 -1.7609027e-12) triclinic box = (-4.8022743e-06 -4.6898334e-06 -4.8034843e-06) to (7.3355824 7.3355823 7.3337485) with tilt (3.899653e-13 3.3122357e-08 -1.7609027e-12) triclinic box = (-4.8022743e-06 -4.6898334e-06 -4.8046854e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.899653e-13 3.3122357e-08 -1.7609027e-12) triclinic box = (-4.8022743e-06 -4.6898334e-06 -4.8046854e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9006281e-13 3.3122357e-08 -1.7609027e-12) triclinic box = (-4.8022743e-06 -4.6898334e-06 -4.8046854e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9006281e-13 3.313064e-08 -1.7609027e-12) triclinic box = (-4.8022743e-06 -4.6898334e-06 -4.8046854e-06) to (7.3355824 7.3355823 7.3355824) with tilt (3.9006281e-13 3.313064e-08 -1.7613431e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058423 estimated absolute RMS force accuracy = 1.554631e-05 estimated relative force accuracy = 1.0796314e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.0023700129 -11.983967 352168.23 282668.79 352458.95 0.0070958042 5735.041 -0.001909998 -11.983967 352168.23 282668.79 352458.95 0.0070958042 5735.041 -0.001909998 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22344 ave 22344 max 22344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22344 Ave neighs/atom = 1117.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8034749e-06 -4.6898334e-06 -4.8046854e-06) to (7.3374163 7.3355823 7.3355824) with tilt (3.9006281e-13 3.313064e-08 -1.7613431e-12) triclinic box = (-4.8034749e-06 -4.6910059e-06 -4.8046854e-06) to (7.3374163 7.3374162 7.3355824) with tilt (3.9006281e-13 3.313064e-08 -1.7613431e-12) triclinic box = (-4.8034749e-06 -4.6910059e-06 -4.8058866e-06) to (7.3374163 7.3374162 7.3374163) with tilt (3.9006281e-13 3.313064e-08 -1.7613431e-12) triclinic box = (-4.8034749e-06 -4.6910059e-06 -4.8058866e-06) to (7.3374163 7.3374162 7.3374163) with tilt (3.9016033e-13 3.313064e-08 -1.7613431e-12) triclinic box = (-4.8034749e-06 -4.6910059e-06 -4.8058866e-06) to (7.3374163 7.3374162 7.3374163) with tilt (3.9016033e-13 3.3138923e-08 -1.7613431e-12) triclinic box = (-4.8034749e-06 -4.6910059e-06 -4.8058866e-06) to (7.3374163 7.3374162 7.3374163) with tilt (3.9016033e-13 3.3138923e-08 -1.7617834e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058164 estimated absolute RMS force accuracy = 1.5545482e-05 estimated relative force accuracy = 1.079574e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.0050376257 -11.982778 351319.44 281916.26 351607.29 -0.0017072035 5770.2267 0.007866015 -11.982778 351319.44 281916.26 351607.29 -0.0017072035 5770.2267 0.007866015 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22316 ave 22316 max 22316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22316 Ave neighs/atom = 1115.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8046755e-06 -4.6910059e-06 -4.8058866e-06) to (7.3392502 7.3374162 7.3374163) with tilt (3.9016033e-13 3.3138923e-08 -1.7617834e-12) triclinic box = (-4.8046755e-06 -4.6921783e-06 -4.8058866e-06) to (7.3392502 7.3392501 7.3374163) with tilt (3.9016033e-13 3.3138923e-08 -1.7617834e-12) triclinic box = (-4.8046755e-06 -4.6921783e-06 -4.8070878e-06) to (7.3392502 7.3392501 7.3392502) with tilt (3.9016033e-13 3.3138923e-08 -1.7617834e-12) triclinic box = (-4.8046755e-06 -4.6921783e-06 -4.8070878e-06) to (7.3392502 7.3392501 7.3392502) with tilt (3.9025784e-13 3.3138923e-08 -1.7617834e-12) triclinic box = (-4.8046755e-06 -4.6921783e-06 -4.8070878e-06) to (7.3392502 7.3392501 7.3392502) with tilt (3.9025784e-13 3.3147205e-08 -1.7617834e-12) triclinic box = (-4.8046755e-06 -4.6921783e-06 -4.8070878e-06) to (7.3392502 7.3392501 7.3392502) with tilt (3.9025784e-13 3.3147205e-08 -1.7622237e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18057904 estimated absolute RMS force accuracy = 1.5544655e-05 estimated relative force accuracy = 1.0795165e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.010394842 -11.981594 350470.51 281165.01 350758.1 -0.0010181112 5805.2048 -0.0014726461 -11.981594 350470.51 281165.01 350758.1 -0.0010181112 5805.2048 -0.0014726461 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22260 ave 22260 max 22260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22260 Ave neighs/atom = 1113 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.805876e-06 -4.6921783e-06 -4.8070878e-06) to (7.3410841 7.3392501 7.3392502) with tilt (3.9025784e-13 3.3147205e-08 -1.7622237e-12) triclinic box = (-4.805876e-06 -4.6933508e-06 -4.8070878e-06) to (7.3410841 7.341084 7.3392502) with tilt (3.9025784e-13 3.3147205e-08 -1.7622237e-12) triclinic box = (-4.805876e-06 -4.6933508e-06 -4.8082889e-06) to (7.3410841 7.341084 7.3410841) with tilt (3.9025784e-13 3.3147205e-08 -1.7622237e-12) triclinic box = (-4.805876e-06 -4.6933508e-06 -4.8082889e-06) to (7.3410841 7.341084 7.3410841) with tilt (3.9035536e-13 3.3147205e-08 -1.7622237e-12) triclinic box = (-4.805876e-06 -4.6933508e-06 -4.8082889e-06) to (7.3410841 7.341084 7.3410841) with tilt (3.9035536e-13 3.3155488e-08 -1.7622237e-12) triclinic box = (-4.805876e-06 -4.6933508e-06 -4.8082889e-06) to (7.3410841 7.341084 7.3410841) with tilt (3.9035536e-13 3.3155488e-08 -1.7626641e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18057645 estimated absolute RMS force accuracy = 1.5543828e-05 estimated relative force accuracy = 1.0794591e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.015726998 -11.980419 349623.31 280415.67 349911.19 0.0040023088 5840.3957 0.001878186 -11.980419 349623.31 280415.67 349911.19 0.0040023088 5840.3957 0.001878186 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22252 ave 22252 max 22252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22252 Ave neighs/atom = 1112.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8070766e-06 -4.6933508e-06 -4.8082889e-06) to (7.342918 7.341084 7.3410841) with tilt (3.9035536e-13 3.3155488e-08 -1.7626641e-12) triclinic box = (-4.8070766e-06 -4.6945233e-06 -4.8082889e-06) to (7.342918 7.3429179 7.3410841) with tilt (3.9035536e-13 3.3155488e-08 -1.7626641e-12) triclinic box = (-4.8070766e-06 -4.6945233e-06 -4.8094901e-06) to (7.342918 7.3429179 7.342918) with tilt (3.9035536e-13 3.3155488e-08 -1.7626641e-12) triclinic box = (-4.8070766e-06 -4.6945233e-06 -4.8094901e-06) to (7.342918 7.3429179 7.342918) with tilt (3.9045287e-13 3.3155488e-08 -1.7626641e-12) triclinic box = (-4.8070766e-06 -4.6945233e-06 -4.8094901e-06) to (7.342918 7.3429179 7.342918) with tilt (3.9045287e-13 3.3163771e-08 -1.7626641e-12) triclinic box = (-4.8070766e-06 -4.6945233e-06 -4.8094901e-06) to (7.342918 7.3429179 7.342918) with tilt (3.9045287e-13 3.3163771e-08 -1.7631044e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18057386 estimated absolute RMS force accuracy = 1.5543003e-05 estimated relative force accuracy = 1.0794018e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.021047074 -11.979235 348778.04 279667.85 349065.34 0.0079982268 5875.5179 -0.0029036323 -11.979235 348778.04 279667.85 349065.34 0.0079982268 5875.5179 -0.0029036323 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22224 ave 22224 max 22224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22224 Ave neighs/atom = 1111.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8082772e-06 -4.6945233e-06 -4.8094901e-06) to (7.3447519 7.3429179 7.342918) with tilt (3.9045287e-13 3.3163771e-08 -1.7631044e-12) triclinic box = (-4.8082772e-06 -4.6956957e-06 -4.8094901e-06) to (7.3447519 7.3447517 7.342918) with tilt (3.9045287e-13 3.3163771e-08 -1.7631044e-12) triclinic box = (-4.8082772e-06 -4.6956957e-06 -4.8106913e-06) to (7.3447519 7.3447517 7.3447519) with tilt (3.9045287e-13 3.3163771e-08 -1.7631044e-12) triclinic box = (-4.8082772e-06 -4.6956957e-06 -4.8106913e-06) to (7.3447519 7.3447517 7.3447519) with tilt (3.9055039e-13 3.3163771e-08 -1.7631044e-12) triclinic box = (-4.8082772e-06 -4.6956957e-06 -4.8106913e-06) to (7.3447519 7.3447517 7.3447519) with tilt (3.9055039e-13 3.3172053e-08 -1.7631044e-12) triclinic box = (-4.8082772e-06 -4.6956957e-06 -4.8106913e-06) to (7.3447519 7.3447517 7.3447519) with tilt (3.9055039e-13 3.3172053e-08 -1.7635447e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18057126 estimated absolute RMS force accuracy = 1.5542178e-05 estimated relative force accuracy = 1.0793445e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.026359355 -11.978046 347934.71 278921.87 348221.86 0.0026482428 5910.5055 -0.00025169868 -11.978046 347934.71 278921.87 348221.86 0.0026482428 5910.5055 -0.00025169868 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22200 ave 22200 max 22200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22200 Ave neighs/atom = 1110 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8094777e-06 -4.6956957e-06 -4.8106913e-06) to (7.3465858 7.3447517 7.3447519) with tilt (3.9055039e-13 3.3172053e-08 -1.7635447e-12) triclinic box = (-4.8094777e-06 -4.6968682e-06 -4.8106913e-06) to (7.3465858 7.3465856 7.3447519) with tilt (3.9055039e-13 3.3172053e-08 -1.7635447e-12) triclinic box = (-4.8094777e-06 -4.6968682e-06 -4.8118925e-06) to (7.3465858 7.3465856 7.3465858) with tilt (3.9055039e-13 3.3172053e-08 -1.7635447e-12) triclinic box = (-4.8094777e-06 -4.6968682e-06 -4.8118925e-06) to (7.3465858 7.3465856 7.3465858) with tilt (3.9064791e-13 3.3172053e-08 -1.7635447e-12) triclinic box = (-4.8094777e-06 -4.6968682e-06 -4.8118925e-06) to (7.3465858 7.3465856 7.3465858) with tilt (3.9064791e-13 3.3180336e-08 -1.7635447e-12) triclinic box = (-4.8094777e-06 -4.6968682e-06 -4.8118925e-06) to (7.3465858 7.3465856 7.3465858) with tilt (3.9064791e-13 3.3180336e-08 -1.7639851e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18056867 estimated absolute RMS force accuracy = 1.5541354e-05 estimated relative force accuracy = 1.0792873e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.031648524 -11.976857 347093.57 278178.34 347378.94 -0.005623497 5945.1559 0.0031728302 -11.976857 347093.57 278178.34 347378.94 -0.005623497 5945.1559 0.0031728302 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22184 ave 22184 max 22184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22184 Ave neighs/atom = 1109.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8106783e-06 -4.6968682e-06 -4.8118925e-06) to (7.3484197 7.3465856 7.3465858) with tilt (3.9064791e-13 3.3180336e-08 -1.7639851e-12) triclinic box = (-4.8106783e-06 -4.6980406e-06 -4.8118925e-06) to (7.3484197 7.3484195 7.3465858) with tilt (3.9064791e-13 3.3180336e-08 -1.7639851e-12) triclinic box = (-4.8106783e-06 -4.6980406e-06 -4.8130936e-06) to (7.3484197 7.3484195 7.3484197) with tilt (3.9064791e-13 3.3180336e-08 -1.7639851e-12) triclinic box = (-4.8106783e-06 -4.6980406e-06 -4.8130936e-06) to (7.3484197 7.3484195 7.3484197) with tilt (3.9074542e-13 3.3180336e-08 -1.7639851e-12) triclinic box = (-4.8106783e-06 -4.6980406e-06 -4.8130936e-06) to (7.3484197 7.3484195 7.3484197) with tilt (3.9074542e-13 3.3188618e-08 -1.7639851e-12) triclinic box = (-4.8106783e-06 -4.6980406e-06 -4.8130936e-06) to (7.3484197 7.3484195 7.3484197) with tilt (3.9074542e-13 3.3188618e-08 -1.7644254e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18056608 estimated absolute RMS force accuracy = 1.5540531e-05 estimated relative force accuracy = 1.0792301e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.036927835 -11.97568 346253.07 277434.63 346538.15 0.0038832273 5980.2319 -0.00021710561 -11.97568 346253.07 277434.63 346538.15 0.0038832273 5980.2319 -0.00021710561 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22172 ave 22172 max 22172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22172 Ave neighs/atom = 1108.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8118789e-06 -4.6980406e-06 -4.8130936e-06) to (7.3502535 7.3484195 7.3484197) with tilt (3.9074542e-13 3.3188618e-08 -1.7644254e-12) triclinic box = (-4.8118789e-06 -4.6992131e-06 -4.8130936e-06) to (7.3502535 7.3502534 7.3484197) with tilt (3.9074542e-13 3.3188618e-08 -1.7644254e-12) triclinic box = (-4.8118789e-06 -4.6992131e-06 -4.8142948e-06) to (7.3502535 7.3502534 7.3502536) with tilt (3.9074542e-13 3.3188618e-08 -1.7644254e-12) triclinic box = (-4.8118789e-06 -4.6992131e-06 -4.8142948e-06) to (7.3502535 7.3502534 7.3502536) with tilt (3.9084294e-13 3.3188618e-08 -1.7644254e-12) triclinic box = (-4.8118789e-06 -4.6992131e-06 -4.8142948e-06) to (7.3502535 7.3502534 7.3502536) with tilt (3.9084294e-13 3.3196901e-08 -1.7644254e-12) triclinic box = (-4.8118789e-06 -4.6992131e-06 -4.8142948e-06) to (7.3502535 7.3502534 7.3502536) with tilt (3.9084294e-13 3.3196901e-08 -1.7648657e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18056349 estimated absolute RMS force accuracy = 1.5539708e-05 estimated relative force accuracy = 1.079173e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.0422015 -11.974483 345415.92 276694.56 345700.38 0.0063364955 6014.7784 -0.0021050872 -11.974483 345415.92 276694.56 345700.38 0.0063364955 6014.7784 -0.0021050872 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22160 ave 22160 max 22160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22160 Ave neighs/atom = 1108 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8130795e-06 -4.6992131e-06 -4.8142948e-06) to (7.3520874 7.3502534 7.3502536) with tilt (3.9084294e-13 3.3196901e-08 -1.7648657e-12) triclinic box = (-4.8130795e-06 -4.7003855e-06 -4.8142948e-06) to (7.3520874 7.3520873 7.3502536) with tilt (3.9084294e-13 3.3196901e-08 -1.7648657e-12) triclinic box = (-4.8130795e-06 -4.7003855e-06 -4.815496e-06) to (7.3520874 7.3520873 7.3520874) with tilt (3.9084294e-13 3.3196901e-08 -1.7648657e-12) triclinic box = (-4.8130795e-06 -4.7003855e-06 -4.815496e-06) to (7.3520874 7.3520873 7.3520874) with tilt (3.9094045e-13 3.3196901e-08 -1.7648657e-12) triclinic box = (-4.8130795e-06 -4.7003855e-06 -4.815496e-06) to (7.3520874 7.3520873 7.3520874) with tilt (3.9094045e-13 3.3205184e-08 -1.7648657e-12) triclinic box = (-4.8130795e-06 -4.7003855e-06 -4.815496e-06) to (7.3520874 7.3520873 7.3520874) with tilt (3.9094045e-13 3.3205184e-08 -1.7653061e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1805609 estimated absolute RMS force accuracy = 1.5538887e-05 estimated relative force accuracy = 1.079116e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.04744321 -11.973284 344580.48 275955.81 344863.69 0.00024536859 6048.9278 -0.00074572144 -11.973284 344580.48 275955.81 344863.69 0.00024536859 6048.9278 -0.00074572144 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22144 ave 22144 max 22144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22144 Ave neighs/atom = 1107.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.81428e-06 -4.7003855e-06 -4.815496e-06) to (7.3539213 7.3520873 7.3520874) with tilt (3.9094045e-13 3.3205184e-08 -1.7653061e-12) triclinic box = (-4.81428e-06 -4.701558e-06 -4.815496e-06) to (7.3539213 7.3539212 7.3520874) with tilt (3.9094045e-13 3.3205184e-08 -1.7653061e-12) triclinic box = (-4.81428e-06 -4.701558e-06 -4.8166971e-06) to (7.3539213 7.3539212 7.3539213) with tilt (3.9094045e-13 3.3205184e-08 -1.7653061e-12) triclinic box = (-4.81428e-06 -4.701558e-06 -4.8166971e-06) to (7.3539213 7.3539212 7.3539213) with tilt (3.9103797e-13 3.3205184e-08 -1.7653061e-12) triclinic box = (-4.81428e-06 -4.701558e-06 -4.8166971e-06) to (7.3539213 7.3539212 7.3539213) with tilt (3.9103797e-13 3.3213466e-08 -1.7653061e-12) triclinic box = (-4.81428e-06 -4.701558e-06 -4.8166971e-06) to (7.3539213 7.3539212 7.3539213) with tilt (3.9103797e-13 3.3213466e-08 -1.7657464e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18055831 estimated absolute RMS force accuracy = 1.5538066e-05 estimated relative force accuracy = 1.0790589e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.052681746 -11.972089 343746.5 275218.29 344029.38 -0.0067589705 6083.4704 0.0067210545 -11.972089 343746.5 275218.29 344029.38 -0.0067589705 6083.4704 0.0067210545 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22128 ave 22128 max 22128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22128 Ave neighs/atom = 1106.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8154806e-06 -4.701558e-06 -4.8166971e-06) to (7.3557552 7.3539212 7.3539213) with tilt (3.9103797e-13 3.3213466e-08 -1.7657464e-12) triclinic box = (-4.8154806e-06 -4.7027305e-06 -4.8166971e-06) to (7.3557552 7.3557551 7.3539213) with tilt (3.9103797e-13 3.3213466e-08 -1.7657464e-12) triclinic box = (-4.8154806e-06 -4.7027305e-06 -4.8178983e-06) to (7.3557552 7.3557551 7.3557552) with tilt (3.9103797e-13 3.3213466e-08 -1.7657464e-12) triclinic box = (-4.8154806e-06 -4.7027305e-06 -4.8178983e-06) to (7.3557552 7.3557551 7.3557552) with tilt (3.9113548e-13 3.3213466e-08 -1.7657464e-12) triclinic box = (-4.8154806e-06 -4.7027305e-06 -4.8178983e-06) to (7.3557552 7.3557551 7.3557552) with tilt (3.9113548e-13 3.3221749e-08 -1.7657464e-12) triclinic box = (-4.8154806e-06 -4.7027305e-06 -4.8178983e-06) to (7.3557552 7.3557551 7.3557552) with tilt (3.9113548e-13 3.3221749e-08 -1.7661867e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18055572 estimated absolute RMS force accuracy = 1.5537246e-05 estimated relative force accuracy = 1.079002e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.057914743 -11.970903 342913.47 274482.35 343195.89 0.0022086018 6117.8222 -0.00031070388 -11.970903 342913.47 274482.35 343195.89 0.0022086018 6117.8222 -0.00031070388 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22128 ave 22128 max 22128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22128 Ave neighs/atom = 1106.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8166812e-06 -4.7027305e-06 -4.8178983e-06) to (7.3575891 7.3557551 7.3557552) with tilt (3.9113548e-13 3.3221749e-08 -1.7661867e-12) triclinic box = (-4.8166812e-06 -4.7039029e-06 -4.8178983e-06) to (7.3575891 7.357589 7.3557552) with tilt (3.9113548e-13 3.3221749e-08 -1.7661867e-12) triclinic box = (-4.8166812e-06 -4.7039029e-06 -4.8190995e-06) to (7.3575891 7.357589 7.3575891) with tilt (3.9113548e-13 3.3221749e-08 -1.7661867e-12) triclinic box = (-4.8166812e-06 -4.7039029e-06 -4.8190995e-06) to (7.3575891 7.357589 7.3575891) with tilt (3.91233e-13 3.3221749e-08 -1.7661867e-12) triclinic box = (-4.8166812e-06 -4.7039029e-06 -4.8190995e-06) to (7.3575891 7.357589 7.3575891) with tilt (3.91233e-13 3.3230032e-08 -1.7661867e-12) triclinic box = (-4.8166812e-06 -4.7039029e-06 -4.8190995e-06) to (7.3575891 7.357589 7.3575891) with tilt (3.91233e-13 3.3230032e-08 -1.7666271e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18055313 estimated absolute RMS force accuracy = 1.5536426e-05 estimated relative force accuracy = 1.0789451e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.063114087 -11.969699 342083.63 273748.76 342364.97 0.003814078 6151.7586 -0.0011516357 -11.969699 342083.63 273748.76 342364.97 0.003814078 6151.7586 -0.0011516357 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22128 ave 22128 max 22128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22128 Ave neighs/atom = 1106.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8178817e-06 -4.7039029e-06 -4.8190995e-06) to (7.359423 7.357589 7.3575891) with tilt (3.91233e-13 3.3230032e-08 -1.7666271e-12) triclinic box = (-4.8178817e-06 -4.7050754e-06 -4.8190995e-06) to (7.359423 7.3594229 7.3575891) with tilt (3.91233e-13 3.3230032e-08 -1.7666271e-12) triclinic box = (-4.8178817e-06 -4.7050754e-06 -4.8203007e-06) to (7.359423 7.3594229 7.359423) with tilt (3.91233e-13 3.3230032e-08 -1.7666271e-12) triclinic box = (-4.8178817e-06 -4.7050754e-06 -4.8203007e-06) to (7.359423 7.3594229 7.359423) with tilt (3.9133052e-13 3.3230032e-08 -1.7666271e-12) triclinic box = (-4.8178817e-06 -4.7050754e-06 -4.8203007e-06) to (7.359423 7.3594229 7.359423) with tilt (3.9133052e-13 3.3238314e-08 -1.7666271e-12) triclinic box = (-4.8178817e-06 -4.7050754e-06 -4.8203007e-06) to (7.359423 7.3594229 7.359423) with tilt (3.9133052e-13 3.3238314e-08 -1.7670674e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18055054 estimated absolute RMS force accuracy = 1.5535608e-05 estimated relative force accuracy = 1.0788882e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.068308146 -11.968486 341255.63 273016.66 341536.21 -0.0017848707 6185.6434 -0.0036410292 -11.968486 341255.63 273016.66 341536.21 -0.0017848707 6185.6434 -0.0036410292 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22128 ave 22128 max 22128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22128 Ave neighs/atom = 1106.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8190823e-06 -4.7050754e-06 -4.8203007e-06) to (7.3612569 7.3594229 7.359423) with tilt (3.9133052e-13 3.3238314e-08 -1.7670674e-12) triclinic box = (-4.8190823e-06 -4.7062478e-06 -4.8203007e-06) to (7.3612569 7.3612568 7.359423) with tilt (3.9133052e-13 3.3238314e-08 -1.7670674e-12) triclinic box = (-4.8190823e-06 -4.7062478e-06 -4.8215018e-06) to (7.3612569 7.3612568 7.3612569) with tilt (3.9133052e-13 3.3238314e-08 -1.7670674e-12) triclinic box = (-4.8190823e-06 -4.7062478e-06 -4.8215018e-06) to (7.3612569 7.3612568 7.3612569) with tilt (3.9142803e-13 3.3238314e-08 -1.7670674e-12) triclinic box = (-4.8190823e-06 -4.7062478e-06 -4.8215018e-06) to (7.3612569 7.3612568 7.3612569) with tilt (3.9142803e-13 3.3246597e-08 -1.7670674e-12) triclinic box = (-4.8190823e-06 -4.7062478e-06 -4.8215018e-06) to (7.3612569 7.3612568 7.3612569) with tilt (3.9142803e-13 3.3246597e-08 -1.7675078e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18054795 estimated absolute RMS force accuracy = 1.553479e-05 estimated relative force accuracy = 1.0788315e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.073496814 -11.967303 340427.54 272285.42 340708.18 0.0057643113 6219.7016 -0.0034886013 -11.967303 340427.54 272285.42 340708.18 0.0057643113 6219.7016 -0.0034886013 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22112 ave 22112 max 22112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22112 Ave neighs/atom = 1105.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8202829e-06 -4.7062478e-06 -4.8215018e-06) to (7.3630908 7.3612568 7.3612569) with tilt (3.9142803e-13 3.3246597e-08 -1.7675078e-12) triclinic box = (-4.8202829e-06 -4.7074203e-06 -4.8215018e-06) to (7.3630908 7.3630907 7.3612569) with tilt (3.9142803e-13 3.3246597e-08 -1.7675078e-12) triclinic box = (-4.8202829e-06 -4.7074203e-06 -4.822703e-06) to (7.3630908 7.3630907 7.3630908) with tilt (3.9142803e-13 3.3246597e-08 -1.7675078e-12) triclinic box = (-4.8202829e-06 -4.7074203e-06 -4.822703e-06) to (7.3630908 7.3630907 7.3630908) with tilt (3.9152555e-13 3.3246597e-08 -1.7675078e-12) triclinic box = (-4.8202829e-06 -4.7074203e-06 -4.822703e-06) to (7.3630908 7.3630907 7.3630908) with tilt (3.9152555e-13 3.325488e-08 -1.7675078e-12) triclinic box = (-4.8202829e-06 -4.7074203e-06 -4.822703e-06) to (7.3630908 7.3630907 7.3630908) with tilt (3.9152555e-13 3.325488e-08 -1.7679481e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18054537 estimated absolute RMS force accuracy = 1.5533973e-05 estimated relative force accuracy = 1.0787747e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.078660141 -11.966092 339603.4 271556.88 339882.61 0.00068396481 6253.5231 0.0075135384 -11.966092 339603.4 271556.88 339882.61 0.00068396481 6253.5231 0.0075135384 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22088 ave 22088 max 22088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22088 Ave neighs/atom = 1104.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8214834e-06 -4.7074203e-06 -4.822703e-06) to (7.3649247 7.3630907 7.3630908) with tilt (3.9152555e-13 3.325488e-08 -1.7679481e-12) triclinic box = (-4.8214834e-06 -4.7085928e-06 -4.822703e-06) to (7.3649247 7.3649246 7.3630908) with tilt (3.9152555e-13 3.325488e-08 -1.7679481e-12) triclinic box = (-4.8214834e-06 -4.7085928e-06 -4.8239042e-06) to (7.3649247 7.3649246 7.3649247) with tilt (3.9152555e-13 3.325488e-08 -1.7679481e-12) triclinic box = (-4.8214834e-06 -4.7085928e-06 -4.8239042e-06) to (7.3649247 7.3649246 7.3649247) with tilt (3.9162306e-13 3.325488e-08 -1.7679481e-12) triclinic box = (-4.8214834e-06 -4.7085928e-06 -4.8239042e-06) to (7.3649247 7.3649246 7.3649247) with tilt (3.9162306e-13 3.3263162e-08 -1.7679481e-12) triclinic box = (-4.8214834e-06 -4.7085928e-06 -4.8239042e-06) to (7.3649247 7.3649246 7.3649247) with tilt (3.9162306e-13 3.3263162e-08 -1.7683884e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18054278 estimated absolute RMS force accuracy = 1.5533157e-05 estimated relative force accuracy = 1.078718e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.08381167 -11.964875 338780.9 270830.27 339059.47 -0.011031959 6286.6676 0.0047310725 -11.964875 338780.9 270830.27 339059.47 -0.011031959 6286.6676 0.0047310725 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22080 ave 22080 max 22080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22080 Ave neighs/atom = 1104 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.822684e-06 -4.7085928e-06 -4.8239042e-06) to (7.3667586 7.3649246 7.3649247) with tilt (3.9162306e-13 3.3263162e-08 -1.7683884e-12) triclinic box = (-4.822684e-06 -4.7097652e-06 -4.8239042e-06) to (7.3667586 7.3667585 7.3649247) with tilt (3.9162306e-13 3.3263162e-08 -1.7683884e-12) triclinic box = (-4.822684e-06 -4.7097652e-06 -4.8251053e-06) to (7.3667586 7.3667585 7.3667586) with tilt (3.9162306e-13 3.3263162e-08 -1.7683884e-12) triclinic box = (-4.822684e-06 -4.7097652e-06 -4.8251053e-06) to (7.3667586 7.3667585 7.3667586) with tilt (3.9172058e-13 3.3263162e-08 -1.7683884e-12) triclinic box = (-4.822684e-06 -4.7097652e-06 -4.8251053e-06) to (7.3667586 7.3667585 7.3667586) with tilt (3.9172058e-13 3.3271445e-08 -1.7683884e-12) triclinic box = (-4.822684e-06 -4.7097652e-06 -4.8251053e-06) to (7.3667586 7.3667585 7.3667586) with tilt (3.9172058e-13 3.3271445e-08 -1.7688288e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18054019 estimated absolute RMS force accuracy = 1.5532341e-05 estimated relative force accuracy = 1.0786614e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.088948169 -11.96367 337959.42 270105.05 338237.91 -0.0017743468 6320.51 0.0040317616 -11.96367 337959.42 270105.05 338237.91 -0.0017743468 6320.51 0.0040317616 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22072 ave 22072 max 22072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22072 Ave neighs/atom = 1103.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8238846e-06 -4.7097652e-06 -4.8251053e-06) to (7.3685925 7.3667585 7.3667586) with tilt (3.9172058e-13 3.3271445e-08 -1.7688288e-12) triclinic box = (-4.8238846e-06 -4.7109377e-06 -4.8251053e-06) to (7.3685925 7.3685924 7.3667586) with tilt (3.9172058e-13 3.3271445e-08 -1.7688288e-12) triclinic box = (-4.8238846e-06 -4.7109377e-06 -4.8263065e-06) to (7.3685925 7.3685924 7.3685925) with tilt (3.9172058e-13 3.3271445e-08 -1.7688288e-12) triclinic box = (-4.8238846e-06 -4.7109377e-06 -4.8263065e-06) to (7.3685925 7.3685924 7.3685925) with tilt (3.9181809e-13 3.3271445e-08 -1.7688288e-12) triclinic box = (-4.8238846e-06 -4.7109377e-06 -4.8263065e-06) to (7.3685925 7.3685924 7.3685925) with tilt (3.9181809e-13 3.3279728e-08 -1.7688288e-12) triclinic box = (-4.8238846e-06 -4.7109377e-06 -4.8263065e-06) to (7.3685925 7.3685924 7.3685925) with tilt (3.9181809e-13 3.3279728e-08 -1.7692691e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053761 estimated absolute RMS force accuracy = 1.5531527e-05 estimated relative force accuracy = 1.0786048e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.094074382 -11.962469 337140.1 269381.24 337417.58 -0.00069928594 6354.1451 0.0032337299 -11.962469 337140.1 269381.24 337417.58 -0.00069928594 6354.1451 0.0032337299 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22068 ave 22068 max 22068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22068 Ave neighs/atom = 1103.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8250851e-06 -4.7109377e-06 -4.8263065e-06) to (7.3704264 7.3685924 7.3685925) with tilt (3.9181809e-13 3.3279728e-08 -1.7692691e-12) triclinic box = (-4.8250851e-06 -4.7121101e-06 -4.8263065e-06) to (7.3704264 7.3704263 7.3685925) with tilt (3.9181809e-13 3.3279728e-08 -1.7692691e-12) triclinic box = (-4.8250851e-06 -4.7121101e-06 -4.8275077e-06) to (7.3704264 7.3704263 7.3704264) with tilt (3.9181809e-13 3.3279728e-08 -1.7692691e-12) triclinic box = (-4.8250851e-06 -4.7121101e-06 -4.8275077e-06) to (7.3704264 7.3704263 7.3704264) with tilt (3.9191561e-13 3.3279728e-08 -1.7692691e-12) triclinic box = (-4.8250851e-06 -4.7121101e-06 -4.8275077e-06) to (7.3704264 7.3704263 7.3704264) with tilt (3.9191561e-13 3.328801e-08 -1.7692691e-12) triclinic box = (-4.8250851e-06 -4.7121101e-06 -4.8275077e-06) to (7.3704264 7.3704263 7.3704264) with tilt (3.9191561e-13 3.328801e-08 -1.7697094e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053502 estimated absolute RMS force accuracy = 1.5530713e-05 estimated relative force accuracy = 1.0785483e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.099181807 -11.961247 336323.12 268659.8 336599.92 0.00056962354 6387.1186 -0.00052895338 -11.961247 336323.12 268659.8 336599.92 0.00056962354 6387.1186 -0.00052895338 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22056 ave 22056 max 22056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22056 Ave neighs/atom = 1102.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.8262857e-06 -4.7121101e-06 -4.8275077e-06) to (7.3722603 7.3704263 7.3704264) with tilt (3.9191561e-13 3.328801e-08 -1.7697094e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8275077e-06) to (7.3722603 7.3722602 7.3704264) with tilt (3.9191561e-13 3.328801e-08 -1.7697094e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9191561e-13 3.328801e-08 -1.7697094e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.328801e-08 -1.7697094e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.3296293e-08 -1.7697094e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.3296293e-08 -1.7701498e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053244 estimated absolute RMS force accuracy = 1.55299e-05 estimated relative force accuracy = 1.0784918e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3349 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0.10428203 -11.960031 335508.73 267939.92 335784.76 0.0019270069 6419.6261 0.0067705101 -11.960031 335508.73 267939.92 335784.76 0.0019270069 6419.6261 0.0067705101 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22020 ave 22020 max 22020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22020 Ave neighs/atom = 1101 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 313077.80465127754724 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.3296293e-08 -1.7701498e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.3296293e-08 -1.7701498e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.3296293e-08 -1.7701498e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.3296293e-08 -1.7701498e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.3296293e-08 -1.7701498e-12) triclinic box = (-4.8262857e-06 -4.7132826e-06 -4.8287089e-06) to (7.3722603 7.3722602 7.3722603) with tilt (3.9201313e-13 3.3296293e-08 -1.7701498e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053244 estimated absolute RMS force accuracy = 1.55299e-05 estimated relative force accuracy = 1.0784918e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3349 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3349 0 -11.960031 335508.73 267939.92 335784.76 0.0019270071 6419.6261 0.0067705103 -11.960031 335508.73 267939.92 335784.76 0.0019270071 6419.6261 0.0067705103 3352 0 -11.960031 335508.5 267939.77 335784.53 -0.0080345584 6419.6089 0.018294516 -11.960031 335508.5 267939.77 335784.53 -0.0080345584 6419.6089 0.018294516 Loop time of 0.0370114 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9600305219593 -11.9600310109296 -11.9600310109296 Force two-norm initial, final = 136.32125 136.32117 Force max component initial, final = 83.970032 83.969982 Final line search alpha, max atom move = 9.0858594e-12 7.6293945e-10 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031623 | 0.031623 | 0.031623 | 0.0 | 85.44 Bond | 1.2717e-05 | 1.2717e-05 | 1.2717e-05 | 0.0 | 0.03 Kspace | 0.00022443 | 0.00022443 | 0.00022443 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021385 | 0.0021385 | 0.0021385 | 0.0 | 5.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.175e-06 | 8.175e-06 | 8.175e-06 | 0.0 | 0.02 Other | | 0.003004 | | | 8.12 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22020 ave 22020 max 22020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22020 Ave neighs/atom = 1101 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053244 estimated absolute RMS force accuracy = 1.5529899e-05 estimated relative force accuracy = 1.0784918e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3352 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3352 0.10428281 -11.960031 335496.05 267939.77 335762.01 -0.0083025624 6418.2026 0.017819366 -11.960031 335496.05 267939.77 335762.01 -0.0083025624 6418.2026 0.017819366 3392 0.0023455475 -11.960357 340003.58 269060.46 340262.73 -0.0019765647 5738.5171 -0.0083349607 -11.960357 340003.58 269060.46 340262.73 -0.0019765647 5738.5171 -0.0083349607 Loop time of 0.0298787 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.9600310109293 -11.9603562731471 -11.9603568224653 Force two-norm initial, final = 0.43263107 0.0082099372 Force max component initial, final = 0.10428281 0.0023455475 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02757 | 0.02757 | 0.02757 | 0.0 | 92.27 Bond | 9.367e-06 | 9.367e-06 | 9.367e-06 | 0.0 | 0.03 Kspace | 0.00019533 | 0.00019533 | 0.00019533 | 0.0 | 0.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019308 | 0.0019308 | 0.0019308 | 0.0 | 6.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001731 | | | 0.58 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22020 ave 22020 max 22020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22020 Ave neighs/atom = 1101 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 83 =========================== Changing box ... triclinic box = (-4.9922835e-06 -4.86589e-06 -5.019945e-06) to (7.3353992 7.3722603 7.3722605) with tilt (3.9332609e-13 4.0607391e-08 -1.7626079e-12) triclinic box = (-4.9922835e-06 -4.8415605e-06 -5.019945e-06) to (7.3353992 7.335399 7.3722605) with tilt (3.9332609e-13 4.0607391e-08 -1.7626079e-12) triclinic box = (-4.9922835e-06 -4.8415605e-06 -4.9948453e-06) to (7.3353992 7.335399 7.3353992) with tilt (3.9332609e-13 4.0607391e-08 -1.7626079e-12) triclinic box = (-4.9922835e-06 -4.8415605e-06 -4.9948453e-06) to (7.3353992 7.335399 7.3353992) with tilt (3.9135946e-13 4.0607391e-08 -1.7626079e-12) triclinic box = (-4.9922835e-06 -4.8415605e-06 -4.9948453e-06) to (7.3353992 7.335399 7.3353992) with tilt (3.9135946e-13 4.0404354e-08 -1.7626079e-12) triclinic box = (-4.9922835e-06 -4.8415605e-06 -4.9948453e-06) to (7.3353992 7.335399 7.3353992) with tilt (3.9135946e-13 4.0404354e-08 -1.7537948e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058449 estimated absolute RMS force accuracy = 1.5546392e-05 estimated relative force accuracy = 1.0796372e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.11122714 -11.983757 356938.67 283905.47 357210.59 -0.003022673 5040.0745 -0.0025806864 -11.983757 356938.67 283905.47 357210.59 -0.003022673 5040.0745 -0.0025806864 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22356 ave 22356 max 22356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22356 Ave neighs/atom = 1117.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.9935378e-06 -4.8415605e-06 -4.9948453e-06) to (7.3372422 7.335399 7.3353992) with tilt (3.9135946e-13 4.0404354e-08 -1.7537948e-12) triclinic box = (-4.9935378e-06 -4.842777e-06 -4.9948453e-06) to (7.3372422 7.3372421 7.3353992) with tilt (3.9135946e-13 4.0404354e-08 -1.7537948e-12) triclinic box = (-4.9935378e-06 -4.842777e-06 -4.9961002e-06) to (7.3372422 7.3372421 7.3372423) with tilt (3.9135946e-13 4.0404354e-08 -1.7537948e-12) triclinic box = (-4.9935378e-06 -4.842777e-06 -4.9961002e-06) to (7.3372422 7.3372421 7.3372423) with tilt (3.9145779e-13 4.0404354e-08 -1.7537948e-12) triclinic box = (-4.9935378e-06 -4.842777e-06 -4.9961002e-06) to (7.3372422 7.3372421 7.3372423) with tilt (3.9145779e-13 4.0414506e-08 -1.7537948e-12) triclinic box = (-4.9935378e-06 -4.842777e-06 -4.9961002e-06) to (7.3372422 7.3372421 7.3372423) with tilt (3.9145779e-13 4.0414506e-08 -1.7542355e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18058188 estimated absolute RMS force accuracy = 1.554556e-05 estimated relative force accuracy = 1.0795794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.10559375 -11.982602 356073.58 283146.26 356345.67 -0.004208802 5076.1657 -0.0014176222 -11.982602 356073.58 283146.26 356345.67 -0.004208802 5076.1657 -0.0014176222 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22316 ave 22316 max 22316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22316 Ave neighs/atom = 1115.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.9947922e-06 -4.842777e-06 -4.9961002e-06) to (7.3390853 7.3372421 7.3372423) with tilt (3.9145779e-13 4.0414506e-08 -1.7542355e-12) triclinic box = (-4.9947922e-06 -4.8439935e-06 -4.9961002e-06) to (7.3390853 7.3390852 7.3372423) with tilt (3.9145779e-13 4.0414506e-08 -1.7542355e-12) triclinic box = (-4.9947922e-06 -4.8439935e-06 -4.9973552e-06) to (7.3390853 7.3390852 7.3390853) with tilt (3.9145779e-13 4.0414506e-08 -1.7542355e-12) triclinic box = (-4.9947922e-06 -4.8439935e-06 -4.9973552e-06) to (7.3390853 7.3390852 7.3390853) with tilt (3.9155613e-13 4.0414506e-08 -1.7542355e-12) triclinic box = (-4.9947922e-06 -4.8439935e-06 -4.9973552e-06) to (7.3390853 7.3390852 7.3390853) with tilt (3.9155613e-13 4.0424658e-08 -1.7542355e-12) triclinic box = (-4.9947922e-06 -4.8439935e-06 -4.9973552e-06) to (7.3390853 7.3390852 7.3390853) with tilt (3.9155613e-13 4.0424658e-08 -1.7546761e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18057928 estimated absolute RMS force accuracy = 1.5544729e-05 estimated relative force accuracy = 1.0795217e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.099971585 -11.981449 355210.61 282388.9 355481.99 0.0030280639 5111.8049 0.0066810432 -11.981449 355210.61 282388.9 355481.99 0.0030280639 5111.8049 0.0066810432 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22264 ave 22264 max 22264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22264 Ave neighs/atom = 1113.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.9960465e-06 -4.8439935e-06 -4.9973552e-06) to (7.3409284 7.3390852 7.3390853) with tilt (3.9155613e-13 4.0424658e-08 -1.7546761e-12) triclinic box = (-4.9960465e-06 -4.8452099e-06 -4.9973552e-06) to (7.3409284 7.3409282 7.3390853) with tilt (3.9155613e-13 4.0424658e-08 -1.7546761e-12) triclinic box = (-4.9960465e-06 -4.8452099e-06 -4.9986102e-06) to (7.3409284 7.3409282 7.3409284) with tilt (3.9155613e-13 4.0424658e-08 -1.7546761e-12) triclinic box = (-4.9960465e-06 -4.8452099e-06 -4.9986102e-06) to (7.3409284 7.3409282 7.3409284) with tilt (3.9165446e-13 4.0424658e-08 -1.7546761e-12) triclinic box = (-4.9960465e-06 -4.8452099e-06 -4.9986102e-06) to (7.3409284 7.3409282 7.3409284) with tilt (3.9165446e-13 4.043481e-08 -1.7546761e-12) triclinic box = (-4.9960465e-06 -4.8452099e-06 -4.9986102e-06) to (7.3409284 7.3409282 7.3409284) with tilt (3.9165446e-13 4.043481e-08 -1.7551168e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18057667 estimated absolute RMS force accuracy = 1.5543898e-05 estimated relative force accuracy = 1.079464e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.094368898 -11.980292 354349.6 281633.85 354619.52 0.00090221974 5148.0425 -0.00086014194 -11.980292 354349.6 281633.85 354619.52 0.00090221974 5148.0425 -0.00086014194 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22240 ave 22240 max 22240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22240 Ave neighs/atom = 1112 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.9973009e-06 -4.8452099e-06 -4.9986102e-06) to (7.3427714 7.3409282 7.3409284) with tilt (3.9165446e-13 4.043481e-08 -1.7551168e-12) triclinic box = (-4.9973009e-06 -4.8464264e-06 -4.9986102e-06) to (7.3427714 7.3427713 7.3409284) with tilt (3.9165446e-13 4.043481e-08 -1.7551168e-12) triclinic box = (-4.9973009e-06 -4.8464264e-06 -4.9998652e-06) to (7.3427714 7.3427713 7.3427714) with tilt (3.9165446e-13 4.043481e-08 -1.7551168e-12) triclinic box = (-4.9973009e-06 -4.8464264e-06 -4.9998652e-06) to (7.3427714 7.3427713 7.3427714) with tilt (3.9175279e-13 4.043481e-08 -1.7551168e-12) triclinic box = (-4.9973009e-06 -4.8464264e-06 -4.9998652e-06) to (7.3427714 7.3427713 7.3427714) with tilt (3.9175279e-13 4.0444962e-08 -1.7551168e-12) triclinic box = (-4.9973009e-06 -4.8464264e-06 -4.9998652e-06) to (7.3427714 7.3427713 7.3427714) with tilt (3.9175279e-13 4.0444962e-08 -1.7555574e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18057406 estimated absolute RMS force accuracy = 1.5543069e-05 estimated relative force accuracy = 1.0794064e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.088781803 -11.979136 353490.47 280880.5 353759.82 0.0061943756 5183.7457 -0.0097252036 -11.979136 353490.47 280880.5 353759.82 0.0061943756 5183.7457 -0.0097252036 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22212 ave 22212 max 22212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22212 Ave neighs/atom = 1110.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.9985552e-06 -4.8464264e-06 -4.9998652e-06) to (7.3446145 7.3427713 7.3427714) with tilt (3.9175279e-13 4.0444962e-08 -1.7555574e-12) triclinic box = (-4.9985552e-06 -4.8476429e-06 -4.9998652e-06) to (7.3446145 7.3446144 7.3427714) with tilt (3.9175279e-13 4.0444962e-08 -1.7555574e-12) triclinic box = (-4.9985552e-06 -4.8476429e-06 -5.0011202e-06) to (7.3446145 7.3446144 7.3446145) with tilt (3.9175279e-13 4.0444962e-08 -1.7555574e-12) triclinic box = (-4.9985552e-06 -4.8476429e-06 -5.0011202e-06) to (7.3446145 7.3446144 7.3446145) with tilt (3.9185112e-13 4.0444962e-08 -1.7555574e-12) triclinic box = (-4.9985552e-06 -4.8476429e-06 -5.0011202e-06) to (7.3446145 7.3446144 7.3446145) with tilt (3.9185112e-13 4.0455113e-08 -1.7555574e-12) triclinic box = (-4.9985552e-06 -4.8476429e-06 -5.0011202e-06) to (7.3446145 7.3446144 7.3446145) with tilt (3.9185112e-13 4.0455113e-08 -1.7559981e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18057146 estimated absolute RMS force accuracy = 1.554224e-05 estimated relative force accuracy = 1.0793488e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.08320892 -11.977982 352633.73 280128.01 352902.44 -0.0023406779 5219.2181 -0.0087399662 -11.977982 352633.73 280128.01 352902.44 -0.0023406779 5219.2181 -0.0087399662 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22188 ave 22188 max 22188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22188 Ave neighs/atom = 1109.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.9998096e-06 -4.8476429e-06 -5.0011202e-06) to (7.3464576 7.3446144 7.3446145) with tilt (3.9185112e-13 4.0455113e-08 -1.7559981e-12) triclinic box = (-4.9998096e-06 -4.8488593e-06 -5.0011202e-06) to (7.3464576 7.3464574 7.3446145) with tilt (3.9185112e-13 4.0455113e-08 -1.7559981e-12) triclinic box = (-4.9998096e-06 -4.8488593e-06 -5.0023752e-06) to (7.3464576 7.3464574 7.3464576) with tilt (3.9185112e-13 4.0455113e-08 -1.7559981e-12) triclinic box = (-4.9998096e-06 -4.8488593e-06 -5.0023752e-06) to (7.3464576 7.3464574 7.3464576) with tilt (3.9194945e-13 4.0455113e-08 -1.7559981e-12) triclinic box = (-4.9998096e-06 -4.8488593e-06 -5.0023752e-06) to (7.3464576 7.3464574 7.3464576) with tilt (3.9194945e-13 4.0465265e-08 -1.7559981e-12) triclinic box = (-4.9998096e-06 -4.8488593e-06 -5.0023752e-06) to (7.3464576 7.3464574 7.3464576) with tilt (3.9194945e-13 4.0465265e-08 -1.7564387e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18056885 estimated absolute RMS force accuracy = 1.5541411e-05 estimated relative force accuracy = 1.0792913e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.077646696 -11.976816 351778.73 279378.55 352046.8 -0.0061566623 5254.7008 0.00018474026 -11.976816 351778.73 279378.55 352046.8 -0.0061566623 5254.7008 0.00018474026 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22184 ave 22184 max 22184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22184 Ave neighs/atom = 1109.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0010639e-06 -4.8488593e-06 -5.0023752e-06) to (7.3483006 7.3464574 7.3464576) with tilt (3.9194945e-13 4.0465265e-08 -1.7564387e-12) triclinic box = (-5.0010639e-06 -4.8500758e-06 -5.0023752e-06) to (7.3483006 7.3483005 7.3464576) with tilt (3.9194945e-13 4.0465265e-08 -1.7564387e-12) triclinic box = (-5.0010639e-06 -4.8500758e-06 -5.0036302e-06) to (7.3483006 7.3483005 7.3483006) with tilt (3.9194945e-13 4.0465265e-08 -1.7564387e-12) triclinic box = (-5.0010639e-06 -4.8500758e-06 -5.0036302e-06) to (7.3483006 7.3483005 7.3483006) with tilt (3.9204778e-13 4.0465265e-08 -1.7564387e-12) triclinic box = (-5.0010639e-06 -4.8500758e-06 -5.0036302e-06) to (7.3483006 7.3483005 7.3483006) with tilt (3.9204778e-13 4.0475417e-08 -1.7564387e-12) triclinic box = (-5.0010639e-06 -4.8500758e-06 -5.0036302e-06) to (7.3483006 7.3483005 7.3483006) with tilt (3.9204778e-13 4.0475417e-08 -1.7568794e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18056625 estimated absolute RMS force accuracy = 1.5540584e-05 estimated relative force accuracy = 1.0792338e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.072108126 -11.975656 350924.32 278630.07 351191.8 0.0039152187 5290.1246 0.0023721023 -11.975656 350924.32 278630.07 351191.8 0.0039152187 5290.1246 0.0023721023 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22176 ave 22176 max 22176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22176 Ave neighs/atom = 1108.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0023182e-06 -4.8500758e-06 -5.0036302e-06) to (7.3501437 7.3483005 7.3483006) with tilt (3.9204778e-13 4.0475417e-08 -1.7568794e-12) triclinic box = (-5.0023182e-06 -4.8512923e-06 -5.0036302e-06) to (7.3501437 7.3501436 7.3483006) with tilt (3.9204778e-13 4.0475417e-08 -1.7568794e-12) triclinic box = (-5.0023182e-06 -4.8512923e-06 -5.0048851e-06) to (7.3501437 7.3501436 7.3501437) with tilt (3.9204778e-13 4.0475417e-08 -1.7568794e-12) triclinic box = (-5.0023182e-06 -4.8512923e-06 -5.0048851e-06) to (7.3501437 7.3501436 7.3501437) with tilt (3.9214611e-13 4.0475417e-08 -1.7568794e-12) triclinic box = (-5.0023182e-06 -4.8512923e-06 -5.0048851e-06) to (7.3501437 7.3501436 7.3501437) with tilt (3.9214611e-13 4.0485569e-08 -1.7568794e-12) triclinic box = (-5.0023182e-06 -4.8512923e-06 -5.0048851e-06) to (7.3501437 7.3501436 7.3501437) with tilt (3.9214611e-13 4.0485569e-08 -1.75732e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18056364 estimated absolute RMS force accuracy = 1.5539757e-05 estimated relative force accuracy = 1.0791764e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.066580715 -11.974492 350073.98 277883.75 350340.48 -0.0030407948 5325.4239 0.0065735726 -11.974492 350073.98 277883.75 350340.48 -0.0030407948 5325.4239 0.0065735726 Loop time of 3.81e-07 on 1 procs for 0 steps with 20 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22156 ave 22156 max 22156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22156 Ave neighs/atom = 1107.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0035726e-06 -4.8512923e-06 -5.0048851e-06) to (7.3519868 7.3501436 7.3501437) with tilt (3.9214611e-13 4.0485569e-08 -1.75732e-12) triclinic box = (-5.0035726e-06 -4.8525088e-06 -5.0048851e-06) to (7.3519868 7.3519866 7.3501437) with tilt (3.9214611e-13 4.0485569e-08 -1.75732e-12) triclinic box = (-5.0035726e-06 -4.8525088e-06 -5.0061401e-06) to (7.3519868 7.3519866 7.3519868) with tilt (3.9214611e-13 4.0485569e-08 -1.75732e-12) triclinic box = (-5.0035726e-06 -4.8525088e-06 -5.0061401e-06) to (7.3519868 7.3519866 7.3519868) with tilt (3.9224445e-13 4.0485569e-08 -1.75732e-12) triclinic box = (-5.0035726e-06 -4.8525088e-06 -5.0061401e-06) to (7.3519868 7.3519866 7.3519868) with tilt (3.9224445e-13 4.0495721e-08 -1.75732e-12) triclinic box = (-5.0035726e-06 -4.8525088e-06 -5.0061401e-06) to (7.3519868 7.3519866 7.3519868) with tilt (3.9224445e-13 4.0495721e-08 -1.7577607e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18056104 estimated absolute RMS force accuracy = 1.5538932e-05 estimated relative force accuracy = 1.0791191e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.061055156 -11.973324 349224.37 277138.59 349490.8 -0.0096699682 5360.538 -0.0070408483 -11.973324 349224.37 277138.59 349490.8 -0.0096699682 5360.538 -0.0070408483 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22136 ave 22136 max 22136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22136 Ave neighs/atom = 1106.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0048269e-06 -4.8525088e-06 -5.0061401e-06) to (7.3538298 7.3519866 7.3519868) with tilt (3.9224445e-13 4.0495721e-08 -1.7577607e-12) triclinic box = (-5.0048269e-06 -4.8537252e-06 -5.0061401e-06) to (7.3538298 7.3538297 7.3519868) with tilt (3.9224445e-13 4.0495721e-08 -1.7577607e-12) triclinic box = (-5.0048269e-06 -4.8537252e-06 -5.0073951e-06) to (7.3538298 7.3538297 7.3538298) with tilt (3.9224445e-13 4.0495721e-08 -1.7577607e-12) triclinic box = (-5.0048269e-06 -4.8537252e-06 -5.0073951e-06) to (7.3538298 7.3538297 7.3538298) with tilt (3.9234278e-13 4.0495721e-08 -1.7577607e-12) triclinic box = (-5.0048269e-06 -4.8537252e-06 -5.0073951e-06) to (7.3538298 7.3538297 7.3538298) with tilt (3.9234278e-13 4.0505873e-08 -1.7577607e-12) triclinic box = (-5.0048269e-06 -4.8537252e-06 -5.0073951e-06) to (7.3538298 7.3538297 7.3538298) with tilt (3.9234278e-13 4.0505873e-08 -1.7582013e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18055844 estimated absolute RMS force accuracy = 1.5538107e-05 estimated relative force accuracy = 1.0790618e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.055563418 -11.972154 348376.07 276395.71 348641.71 0.00027685768 5395.2253 0.0044258932 -11.972154 348376.07 276395.71 348641.71 0.00027685768 5395.2253 0.0044258932 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22128 ave 22128 max 22128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22128 Ave neighs/atom = 1106.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0060813e-06 -4.8537252e-06 -5.0073951e-06) to (7.3556729 7.3538297 7.3538298) with tilt (3.9234278e-13 4.0505873e-08 -1.7582013e-12) triclinic box = (-5.0060813e-06 -4.8549417e-06 -5.0073951e-06) to (7.3556729 7.3556727 7.3538298) with tilt (3.9234278e-13 4.0505873e-08 -1.7582013e-12) triclinic box = (-5.0060813e-06 -4.8549417e-06 -5.0086501e-06) to (7.3556729 7.3556727 7.3556729) with tilt (3.9234278e-13 4.0505873e-08 -1.7582013e-12) triclinic box = (-5.0060813e-06 -4.8549417e-06 -5.0086501e-06) to (7.3556729 7.3556727 7.3556729) with tilt (3.9244111e-13 4.0505873e-08 -1.7582013e-12) triclinic box = (-5.0060813e-06 -4.8549417e-06 -5.0086501e-06) to (7.3556729 7.3556727 7.3556729) with tilt (3.9244111e-13 4.0516024e-08 -1.7582013e-12) triclinic box = (-5.0060813e-06 -4.8549417e-06 -5.0086501e-06) to (7.3556729 7.3556727 7.3556729) with tilt (3.9244111e-13 4.0516024e-08 -1.758642e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18055583 estimated absolute RMS force accuracy = 1.5537282e-05 estimated relative force accuracy = 1.0790045e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.050078288 -11.970985 347530.57 275654.64 347795.44 0.0037523048 5430.5245 0.0037912934 -11.970985 347530.57 275654.64 347795.44 0.0037523048 5430.5245 0.0037912934 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22128 ave 22128 max 22128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22128 Ave neighs/atom = 1106.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0073356e-06 -4.8549417e-06 -5.0086501e-06) to (7.357516 7.3556727 7.3556729) with tilt (3.9244111e-13 4.0516024e-08 -1.758642e-12) triclinic box = (-5.0073356e-06 -4.8561582e-06 -5.0086501e-06) to (7.357516 7.3575158 7.3556729) with tilt (3.9244111e-13 4.0516024e-08 -1.758642e-12) triclinic box = (-5.0073356e-06 -4.8561582e-06 -5.0099051e-06) to (7.357516 7.3575158 7.357516) with tilt (3.9244111e-13 4.0516024e-08 -1.758642e-12) triclinic box = (-5.0073356e-06 -4.8561582e-06 -5.0099051e-06) to (7.357516 7.3575158 7.357516) with tilt (3.9253944e-13 4.0516024e-08 -1.758642e-12) triclinic box = (-5.0073356e-06 -4.8561582e-06 -5.0099051e-06) to (7.357516 7.3575158 7.357516) with tilt (3.9253944e-13 4.0526176e-08 -1.758642e-12) triclinic box = (-5.0073356e-06 -4.8561582e-06 -5.0099051e-06) to (7.357516 7.3575158 7.357516) with tilt (3.9253944e-13 4.0526176e-08 -1.7590827e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18055323 estimated absolute RMS force accuracy = 1.5536459e-05 estimated relative force accuracy = 1.0789474e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.044603246 -11.969816 346687.02 274914.46 346951.32 -0.010554817 5465.2136 0.0064815872 -11.969816 346687.02 274914.46 346951.32 -0.010554817 5465.2136 0.0064815872 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22120 ave 22120 max 22120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22120 Ave neighs/atom = 1106 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.00859e-06 -4.8561582e-06 -5.0099051e-06) to (7.359359 7.3575158 7.357516) with tilt (3.9253944e-13 4.0526176e-08 -1.7590827e-12) triclinic box = (-5.00859e-06 -4.8573746e-06 -5.0099051e-06) to (7.359359 7.3593589 7.357516) with tilt (3.9253944e-13 4.0526176e-08 -1.7590827e-12) triclinic box = (-5.00859e-06 -4.8573746e-06 -5.0111601e-06) to (7.359359 7.3593589 7.359359) with tilt (3.9253944e-13 4.0526176e-08 -1.7590827e-12) triclinic box = (-5.00859e-06 -4.8573746e-06 -5.0111601e-06) to (7.359359 7.3593589 7.359359) with tilt (3.9263777e-13 4.0526176e-08 -1.7590827e-12) triclinic box = (-5.00859e-06 -4.8573746e-06 -5.0111601e-06) to (7.359359 7.3593589 7.359359) with tilt (3.9263777e-13 4.0536328e-08 -1.7590827e-12) triclinic box = (-5.00859e-06 -4.8573746e-06 -5.0111601e-06) to (7.359359 7.3593589 7.359359) with tilt (3.9263777e-13 4.0536328e-08 -1.7595233e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18055063 estimated absolute RMS force accuracy = 1.5535636e-05 estimated relative force accuracy = 1.0788902e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.039149306 -11.968633 345845.11 274177.07 346108.69 0.0014109225 5499.3855 -0.00093508727 -11.968633 345845.11 274177.07 346108.69 0.0014109225 5499.3855 -0.00093508727 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22104 ave 22104 max 22104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22104 Ave neighs/atom = 1105.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0098443e-06 -4.8573746e-06 -5.0111601e-06) to (7.3612021 7.3593589 7.359359) with tilt (3.9263777e-13 4.0536328e-08 -1.7595233e-12) triclinic box = (-5.0098443e-06 -4.8585911e-06 -5.0111601e-06) to (7.3612021 7.3612019 7.359359) with tilt (3.9263777e-13 4.0536328e-08 -1.7595233e-12) triclinic box = (-5.0098443e-06 -4.8585911e-06 -5.0124151e-06) to (7.3612021 7.3612019 7.3612021) with tilt (3.9263777e-13 4.0536328e-08 -1.7595233e-12) triclinic box = (-5.0098443e-06 -4.8585911e-06 -5.0124151e-06) to (7.3612021 7.3612019 7.3612021) with tilt (3.927361e-13 4.0536328e-08 -1.7595233e-12) triclinic box = (-5.0098443e-06 -4.8585911e-06 -5.0124151e-06) to (7.3612021 7.3612019 7.3612021) with tilt (3.927361e-13 4.054648e-08 -1.7595233e-12) triclinic box = (-5.0098443e-06 -4.8585911e-06 -5.0124151e-06) to (7.3612021 7.3612019 7.3612021) with tilt (3.927361e-13 4.054648e-08 -1.759964e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18054803 estimated absolute RMS force accuracy = 1.5534814e-05 estimated relative force accuracy = 1.0788332e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.03370941 -11.967463 345003.86 273440.32 345267 -0.0012480458 5534.2069 0.0015422579 -11.967463 345003.86 273440.32 345267 -0.0012480458 5534.2069 0.0015422579 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22080 ave 22080 max 22080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22080 Ave neighs/atom = 1104 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0110986e-06 -4.8585911e-06 -5.0124151e-06) to (7.3630452 7.3612019 7.3612021) with tilt (3.927361e-13 4.054648e-08 -1.759964e-12) triclinic box = (-5.0110986e-06 -4.8598076e-06 -5.0124151e-06) to (7.3630452 7.363045 7.3612021) with tilt (3.927361e-13 4.054648e-08 -1.759964e-12) triclinic box = (-5.0110986e-06 -4.8598076e-06 -5.01367e-06) to (7.3630452 7.363045 7.3630452) with tilt (3.927361e-13 4.054648e-08 -1.759964e-12) triclinic box = (-5.0110986e-06 -4.8598076e-06 -5.01367e-06) to (7.3630452 7.363045 7.3630452) with tilt (3.9283444e-13 4.054648e-08 -1.759964e-12) triclinic box = (-5.0110986e-06 -4.8598076e-06 -5.01367e-06) to (7.3630452 7.363045 7.3630452) with tilt (3.9283444e-13 4.0556632e-08 -1.759964e-12) triclinic box = (-5.0110986e-06 -4.8598076e-06 -5.01367e-06) to (7.3630452 7.363045 7.3630452) with tilt (3.9283444e-13 4.0556632e-08 -1.7604046e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18054543 estimated absolute RMS force accuracy = 1.5533993e-05 estimated relative force accuracy = 1.0787761e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.0282778 -11.966286 344166.1 272705.99 344428.14 -0.004218604 5568.8053 0.0054855717 -11.966286 344166.1 272705.99 344428.14 -0.004218604 5568.8053 0.0054855717 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22072 ave 22072 max 22072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22072 Ave neighs/atom = 1103.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.012353e-06 -4.8598076e-06 -5.01367e-06) to (7.3648882 7.363045 7.3630452) with tilt (3.9283444e-13 4.0556632e-08 -1.7604046e-12) triclinic box = (-5.012353e-06 -4.8610241e-06 -5.01367e-06) to (7.3648882 7.3648881 7.3630452) with tilt (3.9283444e-13 4.0556632e-08 -1.7604046e-12) triclinic box = (-5.012353e-06 -4.8610241e-06 -5.014925e-06) to (7.3648882 7.3648881 7.3648882) with tilt (3.9283444e-13 4.0556632e-08 -1.7604046e-12) triclinic box = (-5.012353e-06 -4.8610241e-06 -5.014925e-06) to (7.3648882 7.3648881 7.3648882) with tilt (3.9293277e-13 4.0556632e-08 -1.7604046e-12) triclinic box = (-5.012353e-06 -4.8610241e-06 -5.014925e-06) to (7.3648882 7.3648881 7.3648882) with tilt (3.9293277e-13 4.0566784e-08 -1.7604046e-12) triclinic box = (-5.012353e-06 -4.8610241e-06 -5.014925e-06) to (7.3648882 7.3648881 7.3648882) with tilt (3.9293277e-13 4.0566784e-08 -1.7608453e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18054283 estimated absolute RMS force accuracy = 1.5533173e-05 estimated relative force accuracy = 1.0787192e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.022866913 -11.965099 343330 271973.34 343591.88 -0.0054801241 5602.6033 -0.00031363664 -11.965099 343330 271973.34 343591.88 -0.0054801241 5602.6033 -0.00031363664 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22064 ave 22064 max 22064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22064 Ave neighs/atom = 1103.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0136073e-06 -4.8610241e-06 -5.014925e-06) to (7.3667313 7.3648881 7.3648882) with tilt (3.9293277e-13 4.0566784e-08 -1.7608453e-12) triclinic box = (-5.0136073e-06 -4.8622405e-06 -5.014925e-06) to (7.3667313 7.3667311 7.3648882) with tilt (3.9293277e-13 4.0566784e-08 -1.7608453e-12) triclinic box = (-5.0136073e-06 -4.8622405e-06 -5.01618e-06) to (7.3667313 7.3667311 7.3667313) with tilt (3.9293277e-13 4.0566784e-08 -1.7608453e-12) triclinic box = (-5.0136073e-06 -4.8622405e-06 -5.01618e-06) to (7.3667313 7.3667311 7.3667313) with tilt (3.930311e-13 4.0566784e-08 -1.7608453e-12) triclinic box = (-5.0136073e-06 -4.8622405e-06 -5.01618e-06) to (7.3667313 7.3667311 7.3667313) with tilt (3.930311e-13 4.0576936e-08 -1.7608453e-12) triclinic box = (-5.0136073e-06 -4.8622405e-06 -5.01618e-06) to (7.3667313 7.3667311 7.3667313) with tilt (3.930311e-13 4.0576936e-08 -1.7612859e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18054023 estimated absolute RMS force accuracy = 1.5532353e-05 estimated relative force accuracy = 1.0786622e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.017464569 -11.963922 342494.9 271242.26 342756.23 -0.005032945 5636.7755 0.0015853204 -11.963922 342494.9 271242.26 342756.23 -0.005032945 5636.7755 0.0015853204 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22060 ave 22060 max 22060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22060 Ave neighs/atom = 1103 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0148617e-06 -4.8622405e-06 -5.01618e-06) to (7.3685744 7.3667311 7.3667313) with tilt (3.930311e-13 4.0576936e-08 -1.7612859e-12) triclinic box = (-5.0148617e-06 -4.863457e-06 -5.01618e-06) to (7.3685744 7.3685742 7.3667313) with tilt (3.930311e-13 4.0576936e-08 -1.7612859e-12) triclinic box = (-5.0148617e-06 -4.863457e-06 -5.017435e-06) to (7.3685744 7.3685742 7.3685744) with tilt (3.930311e-13 4.0576936e-08 -1.7612859e-12) triclinic box = (-5.0148617e-06 -4.863457e-06 -5.017435e-06) to (7.3685744 7.3685742 7.3685744) with tilt (3.9312943e-13 4.0576936e-08 -1.7612859e-12) triclinic box = (-5.0148617e-06 -4.863457e-06 -5.017435e-06) to (7.3685744 7.3685742 7.3685744) with tilt (3.9312943e-13 4.0587087e-08 -1.7612859e-12) triclinic box = (-5.0148617e-06 -4.863457e-06 -5.017435e-06) to (7.3685744 7.3685742 7.3685744) with tilt (3.9312943e-13 4.0587087e-08 -1.7617266e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053763 estimated absolute RMS force accuracy = 1.5531535e-05 estimated relative force accuracy = 1.0786054e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.01208382 -11.962734 341662.11 270513.26 341922.57 -0.0010377466 5671.0288 -0.0036816617 -11.962734 341662.11 270513.26 341922.57 -0.0010377466 5671.0288 -0.0036816617 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22048 ave 22048 max 22048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22048 Ave neighs/atom = 1102.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.016116e-06 -4.863457e-06 -5.017435e-06) to (7.3704174 7.3685742 7.3685744) with tilt (3.9312943e-13 4.0587087e-08 -1.7617266e-12) triclinic box = (-5.016116e-06 -4.8646735e-06 -5.017435e-06) to (7.3704174 7.3704173 7.3685744) with tilt (3.9312943e-13 4.0587087e-08 -1.7617266e-12) triclinic box = (-5.016116e-06 -4.8646735e-06 -5.01869e-06) to (7.3704174 7.3704173 7.3704174) with tilt (3.9312943e-13 4.0587087e-08 -1.7617266e-12) triclinic box = (-5.016116e-06 -4.8646735e-06 -5.01869e-06) to (7.3704174 7.3704173 7.3704174) with tilt (3.9322776e-13 4.0587087e-08 -1.7617266e-12) triclinic box = (-5.016116e-06 -4.8646735e-06 -5.01869e-06) to (7.3704174 7.3704173 7.3704174) with tilt (3.9322776e-13 4.0597239e-08 -1.7617266e-12) triclinic box = (-5.016116e-06 -4.8646735e-06 -5.01869e-06) to (7.3704174 7.3704173 7.3704174) with tilt (3.9322776e-13 4.0597239e-08 -1.7621672e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053504 estimated absolute RMS force accuracy = 1.5530717e-05 estimated relative force accuracy = 1.0785486e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.0067150876 -11.961549 340832.36 269786.12 341092.32 0.0039203806 5704.8265 -0.00067681742 -11.961549 340832.36 269786.12 341092.32 0.0039203806 5704.8265 -0.00067681742 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22028 ave 22028 max 22028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22028 Ave neighs/atom = 1101.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0173704e-06 -4.8646735e-06 -5.01869e-06) to (7.3722605 7.3704173 7.3704174) with tilt (3.9322776e-13 4.0597239e-08 -1.7621672e-12) triclinic box = (-5.0173704e-06 -4.86589e-06 -5.01869e-06) to (7.3722605 7.3722603 7.3704174) with tilt (3.9322776e-13 4.0597239e-08 -1.7621672e-12) triclinic box = (-5.0173704e-06 -4.86589e-06 -5.019945e-06) to (7.3722605 7.3722603 7.3722605) with tilt (3.9322776e-13 4.0597239e-08 -1.7621672e-12) triclinic box = (-5.0173704e-06 -4.86589e-06 -5.019945e-06) to (7.3722605 7.3722603 7.3722605) with tilt (3.9332609e-13 4.0597239e-08 -1.7621672e-12) triclinic box = (-5.0173704e-06 -4.86589e-06 -5.019945e-06) to (7.3722605 7.3722603 7.3722605) with tilt (3.9332609e-13 4.0607391e-08 -1.7621672e-12) triclinic box = (-5.0173704e-06 -4.86589e-06 -5.019945e-06) to (7.3722605 7.3722603 7.3722605) with tilt (3.9332609e-13 4.0607391e-08 -1.7626079e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053244 estimated absolute RMS force accuracy = 1.5529899e-05 estimated relative force accuracy = 1.0784918e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.0023455475 -11.960357 340003.58 269060.46 340262.73 -0.0019765636 5738.5171 -0.0083349618 -11.960357 340003.58 269060.46 340262.73 -0.0019765636 5738.5171 -0.0083349618 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22004 ave 22004 max 22004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22004 Ave neighs/atom = 1100.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0186247e-06 -4.86589e-06 -5.019945e-06) to (7.3741036 7.3722603 7.3722605) with tilt (3.9332609e-13 4.0607391e-08 -1.7626079e-12) triclinic box = (-5.0186247e-06 -4.8671064e-06 -5.019945e-06) to (7.3741036 7.3741034 7.3722605) with tilt (3.9332609e-13 4.0607391e-08 -1.7626079e-12) triclinic box = (-5.0186247e-06 -4.8671064e-06 -5.0212e-06) to (7.3741036 7.3741034 7.3741036) with tilt (3.9332609e-13 4.0607391e-08 -1.7626079e-12) triclinic box = (-5.0186247e-06 -4.8671064e-06 -5.0212e-06) to (7.3741036 7.3741034 7.3741036) with tilt (3.9342442e-13 4.0607391e-08 -1.7626079e-12) triclinic box = (-5.0186247e-06 -4.8671064e-06 -5.0212e-06) to (7.3741036 7.3741034 7.3741036) with tilt (3.9342442e-13 4.0617543e-08 -1.7626079e-12) triclinic box = (-5.0186247e-06 -4.8671064e-06 -5.0212e-06) to (7.3741036 7.3741034 7.3741036) with tilt (3.9342442e-13 4.0617543e-08 -1.7630485e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18052984 estimated absolute RMS force accuracy = 1.5529083e-05 estimated relative force accuracy = 1.0784351e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.0050284722 -11.959167 339175.94 268336.12 339434.24 0.00065190698 5772.2609 -0.0087256334 -11.959167 339175.94 268336.12 339434.24 0.00065190698 5772.2609 -0.0087256334 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21968 ave 21968 max 21968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21968 Ave neighs/atom = 1098.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.019879e-06 -4.8671064e-06 -5.0212e-06) to (7.3759466 7.3741034 7.3741036) with tilt (3.9342442e-13 4.0617543e-08 -1.7630485e-12) triclinic box = (-5.019879e-06 -4.8683229e-06 -5.0212e-06) to (7.3759466 7.3759465 7.3741036) with tilt (3.9342442e-13 4.0617543e-08 -1.7630485e-12) triclinic box = (-5.019879e-06 -4.8683229e-06 -5.022455e-06) to (7.3759466 7.3759465 7.3759466) with tilt (3.9342442e-13 4.0617543e-08 -1.7630485e-12) triclinic box = (-5.019879e-06 -4.8683229e-06 -5.022455e-06) to (7.3759466 7.3759465 7.3759466) with tilt (3.9352276e-13 4.0617543e-08 -1.7630485e-12) triclinic box = (-5.019879e-06 -4.8683229e-06 -5.022455e-06) to (7.3759466 7.3759465 7.3759466) with tilt (3.9352276e-13 4.0627695e-08 -1.7630485e-12) triclinic box = (-5.019879e-06 -4.8683229e-06 -5.022455e-06) to (7.3759466 7.3759465 7.3759466) with tilt (3.9352276e-13 4.0627695e-08 -1.7634892e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18052725 estimated absolute RMS force accuracy = 1.5528267e-05 estimated relative force accuracy = 1.0783785e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.010244141 -11.957975 338351.32 267613.63 338608.99 0.0028184935 5805.6135 -0.0023796554 -11.957975 338351.32 267613.63 338608.99 0.0028184935 5805.6135 -0.0023796554 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21932 ave 21932 max 21932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21932 Ave neighs/atom = 1096.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0211334e-06 -4.8683229e-06 -5.022455e-06) to (7.3777897 7.3759465 7.3759466) with tilt (3.9352276e-13 4.0627695e-08 -1.7634892e-12) triclinic box = (-5.0211334e-06 -4.8695394e-06 -5.022455e-06) to (7.3777897 7.3777895 7.3759466) with tilt (3.9352276e-13 4.0627695e-08 -1.7634892e-12) triclinic box = (-5.0211334e-06 -4.8695394e-06 -5.0237099e-06) to (7.3777897 7.3777895 7.3777897) with tilt (3.9352276e-13 4.0627695e-08 -1.7634892e-12) triclinic box = (-5.0211334e-06 -4.8695394e-06 -5.0237099e-06) to (7.3777897 7.3777895 7.3777897) with tilt (3.9362109e-13 4.0627695e-08 -1.7634892e-12) triclinic box = (-5.0211334e-06 -4.8695394e-06 -5.0237099e-06) to (7.3777897 7.3777895 7.3777897) with tilt (3.9362109e-13 4.0637847e-08 -1.7634892e-12) triclinic box = (-5.0211334e-06 -4.8695394e-06 -5.0237099e-06) to (7.3777897 7.3777895 7.3777897) with tilt (3.9362109e-13 4.0637847e-08 -1.7639298e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18052465 estimated absolute RMS force accuracy = 1.5527452e-05 estimated relative force accuracy = 1.0783219e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.015589378 -11.95678 337528.64 266892.94 337786.27 -0.0013274871 5838.6268 0.0055698358 -11.95678 337528.64 266892.94 337786.27 -0.0013274871 5838.6268 0.0055698358 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21912 ave 21912 max 21912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21912 Ave neighs/atom = 1095.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0223877e-06 -4.8695394e-06 -5.0237099e-06) to (7.3796327 7.3777895 7.3777897) with tilt (3.9362109e-13 4.0637847e-08 -1.7639298e-12) triclinic box = (-5.0223877e-06 -4.8707558e-06 -5.0237099e-06) to (7.3796327 7.3796326 7.3777897) with tilt (3.9362109e-13 4.0637847e-08 -1.7639298e-12) triclinic box = (-5.0223877e-06 -4.8707558e-06 -5.0249649e-06) to (7.3796327 7.3796326 7.3796327) with tilt (3.9362109e-13 4.0637847e-08 -1.7639298e-12) triclinic box = (-5.0223877e-06 -4.8707558e-06 -5.0249649e-06) to (7.3796327 7.3796326 7.3796327) with tilt (3.9371942e-13 4.0637847e-08 -1.7639298e-12) triclinic box = (-5.0223877e-06 -4.8707558e-06 -5.0249649e-06) to (7.3796327 7.3796326 7.3796327) with tilt (3.9371942e-13 4.0647999e-08 -1.7639298e-12) triclinic box = (-5.0223877e-06 -4.8707558e-06 -5.0249649e-06) to (7.3796327 7.3796326 7.3796327) with tilt (3.9371942e-13 4.0647999e-08 -1.7643705e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18052206 estimated absolute RMS force accuracy = 1.5526638e-05 estimated relative force accuracy = 1.0782653e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.020908375 -11.955579 336706.61 266174.04 336963.11 -0.00043999728 5871.38 -0.0052545743 -11.955579 336706.61 266174.04 336963.11 -0.00043999728 5871.38 -0.0052545743 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21896 ave 21896 max 21896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21896 Ave neighs/atom = 1094.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0236421e-06 -4.8707558e-06 -5.0249649e-06) to (7.3814758 7.3796326 7.3796327) with tilt (3.9371942e-13 4.0647999e-08 -1.7643705e-12) triclinic box = (-5.0236421e-06 -4.8719723e-06 -5.0249649e-06) to (7.3814758 7.3814757 7.3796327) with tilt (3.9371942e-13 4.0647999e-08 -1.7643705e-12) triclinic box = (-5.0236421e-06 -4.8719723e-06 -5.0262199e-06) to (7.3814758 7.3814757 7.3814758) with tilt (3.9371942e-13 4.0647999e-08 -1.7643705e-12) triclinic box = (-5.0236421e-06 -4.8719723e-06 -5.0262199e-06) to (7.3814758 7.3814757 7.3814758) with tilt (3.9381775e-13 4.0647999e-08 -1.7643705e-12) triclinic box = (-5.0236421e-06 -4.8719723e-06 -5.0262199e-06) to (7.3814758 7.3814757 7.3814758) with tilt (3.9381775e-13 4.065815e-08 -1.7643705e-12) triclinic box = (-5.0236421e-06 -4.8719723e-06 -5.0262199e-06) to (7.3814758 7.3814757 7.3814758) with tilt (3.9381775e-13 4.065815e-08 -1.7648111e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18051947 estimated absolute RMS force accuracy = 1.5525825e-05 estimated relative force accuracy = 1.0782089e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.026220562 -11.954389 335884.67 265455.01 336141.6 0.00036614483 5905.3881 0.0054761727 -11.954389 335884.67 265455.01 336141.6 0.00036614483 5905.3881 0.0054761727 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21880 ave 21880 max 21880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21880 Ave neighs/atom = 1094 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0248964e-06 -4.8719723e-06 -5.0262199e-06) to (7.3833189 7.3814757 7.3814758) with tilt (3.9381775e-13 4.065815e-08 -1.7648111e-12) triclinic box = (-5.0248964e-06 -4.8731888e-06 -5.0262199e-06) to (7.3833189 7.3833187 7.3814758) with tilt (3.9381775e-13 4.065815e-08 -1.7648111e-12) triclinic box = (-5.0248964e-06 -4.8731888e-06 -5.0274749e-06) to (7.3833189 7.3833187 7.3833189) with tilt (3.9381775e-13 4.065815e-08 -1.7648111e-12) triclinic box = (-5.0248964e-06 -4.8731888e-06 -5.0274749e-06) to (7.3833189 7.3833187 7.3833189) with tilt (3.9391608e-13 4.065815e-08 -1.7648111e-12) triclinic box = (-5.0248964e-06 -4.8731888e-06 -5.0274749e-06) to (7.3833189 7.3833187 7.3833189) with tilt (3.9391608e-13 4.0668302e-08 -1.7648111e-12) triclinic box = (-5.0248964e-06 -4.8731888e-06 -5.0274749e-06) to (7.3833189 7.3833187 7.3833189) with tilt (3.9391608e-13 4.0668302e-08 -1.7652518e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18051687 estimated absolute RMS force accuracy = 1.5525012e-05 estimated relative force accuracy = 1.0781524e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.031515617 -11.95319 335067.29 264739.27 335321.96 -0.0012774392 5939.3774 0.0025382915 -11.95319 335067.29 264739.27 335321.96 -0.0012774392 5939.3774 0.0025382915 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6742 ave 6742 max 6742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21856 ave 21856 max 21856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21856 Ave neighs/atom = 1092.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0261508e-06 -4.8731888e-06 -5.0274749e-06) to (7.3851619 7.3833187 7.3833189) with tilt (3.9391608e-13 4.0668302e-08 -1.7652518e-12) triclinic box = (-5.0261508e-06 -4.8744053e-06 -5.0274749e-06) to (7.3851619 7.3851618 7.3833189) with tilt (3.9391608e-13 4.0668302e-08 -1.7652518e-12) triclinic box = (-5.0261508e-06 -4.8744053e-06 -5.0287299e-06) to (7.3851619 7.3851618 7.3851619) with tilt (3.9391608e-13 4.0668302e-08 -1.7652518e-12) triclinic box = (-5.0261508e-06 -4.8744053e-06 -5.0287299e-06) to (7.3851619 7.3851618 7.3851619) with tilt (3.9401441e-13 4.0668302e-08 -1.7652518e-12) triclinic box = (-5.0261508e-06 -4.8744053e-06 -5.0287299e-06) to (7.3851619 7.3851618 7.3851619) with tilt (3.9401441e-13 4.0678454e-08 -1.7652518e-12) triclinic box = (-5.0261508e-06 -4.8744053e-06 -5.0287299e-06) to (7.3851619 7.3851618 7.3851619) with tilt (3.9401441e-13 4.0678454e-08 -1.7656924e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18051428 estimated absolute RMS force accuracy = 1.55242e-05 estimated relative force accuracy = 1.078096e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.036794636 -11.95198 334250.78 264025.09 334505.4 -0.0032955139 5971.6532 0.0023253528 -11.95198 334250.78 264025.09 334505.4 -0.0032955139 5971.6532 0.0023253528 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6742 ave 6742 max 6742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21856 ave 21856 max 21856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21856 Ave neighs/atom = 1092.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0274051e-06 -4.8744053e-06 -5.0287299e-06) to (7.387005 7.3851618 7.3851619) with tilt (3.9401441e-13 4.0678454e-08 -1.7656924e-12) triclinic box = (-5.0274051e-06 -4.8756217e-06 -5.0287299e-06) to (7.387005 7.3870049 7.3851619) with tilt (3.9401441e-13 4.0678454e-08 -1.7656924e-12) triclinic box = (-5.0274051e-06 -4.8756217e-06 -5.0299849e-06) to (7.387005 7.3870049 7.387005) with tilt (3.9401441e-13 4.0678454e-08 -1.7656924e-12) triclinic box = (-5.0274051e-06 -4.8756217e-06 -5.0299849e-06) to (7.387005 7.3870049 7.387005) with tilt (3.9411275e-13 4.0678454e-08 -1.7656924e-12) triclinic box = (-5.0274051e-06 -4.8756217e-06 -5.0299849e-06) to (7.387005 7.3870049 7.387005) with tilt (3.9411275e-13 4.0688606e-08 -1.7656924e-12) triclinic box = (-5.0274051e-06 -4.8756217e-06 -5.0299849e-06) to (7.387005 7.3870049 7.387005) with tilt (3.9411275e-13 4.0688606e-08 -1.7661331e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18051169 estimated absolute RMS force accuracy = 1.5523389e-05 estimated relative force accuracy = 1.0780397e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.04206319 -11.950784 333435.43 263312.03 333690.04 0.012514538 6004.6613 0.00012284093 -11.950784 333435.43 263312.03 333690.04 0.012514538 6004.6613 0.00012284093 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21832 ave 21832 max 21832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21832 Ave neighs/atom = 1091.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0286594e-06 -4.8756217e-06 -5.0299849e-06) to (7.3888481 7.3870049 7.387005) with tilt (3.9411275e-13 4.0688606e-08 -1.7661331e-12) triclinic box = (-5.0286594e-06 -4.8768382e-06 -5.0299849e-06) to (7.3888481 7.3888479 7.387005) with tilt (3.9411275e-13 4.0688606e-08 -1.7661331e-12) triclinic box = (-5.0286594e-06 -4.8768382e-06 -5.0312399e-06) to (7.3888481 7.3888479 7.3888481) with tilt (3.9411275e-13 4.0688606e-08 -1.7661331e-12) triclinic box = (-5.0286594e-06 -4.8768382e-06 -5.0312399e-06) to (7.3888481 7.3888479 7.3888481) with tilt (3.9421108e-13 4.0688606e-08 -1.7661331e-12) triclinic box = (-5.0286594e-06 -4.8768382e-06 -5.0312399e-06) to (7.3888481 7.3888479 7.3888481) with tilt (3.9421108e-13 4.0698758e-08 -1.7661331e-12) triclinic box = (-5.0286594e-06 -4.8768382e-06 -5.0312399e-06) to (7.3888481 7.3888479 7.3888481) with tilt (3.9421108e-13 4.0698758e-08 -1.7665737e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1805091 estimated absolute RMS force accuracy = 1.5522579e-05 estimated relative force accuracy = 1.0779835e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.047314261 -11.94958 332622.9 262601.09 332876.29 -0.00052360419 6037.3619 0.003932575 -11.94958 332622.9 262601.09 332876.29 -0.00052360419 6037.3619 0.003932575 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21824 ave 21824 max 21824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21824 Ave neighs/atom = 1091.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0299138e-06 -4.8768382e-06 -5.0312399e-06) to (7.3906911 7.3888479 7.3888481) with tilt (3.9421108e-13 4.0698758e-08 -1.7665737e-12) triclinic box = (-5.0299138e-06 -4.8780547e-06 -5.0312399e-06) to (7.3906911 7.390691 7.3888481) with tilt (3.9421108e-13 4.0698758e-08 -1.7665737e-12) triclinic box = (-5.0299138e-06 -4.8780547e-06 -5.0324948e-06) to (7.3906911 7.390691 7.3906911) with tilt (3.9421108e-13 4.0698758e-08 -1.7665737e-12) triclinic box = (-5.0299138e-06 -4.8780547e-06 -5.0324948e-06) to (7.3906911 7.390691 7.3906911) with tilt (3.9430941e-13 4.0698758e-08 -1.7665737e-12) triclinic box = (-5.0299138e-06 -4.8780547e-06 -5.0324948e-06) to (7.3906911 7.390691 7.3906911) with tilt (3.9430941e-13 4.070891e-08 -1.7665737e-12) triclinic box = (-5.0299138e-06 -4.8780547e-06 -5.0324948e-06) to (7.3906911 7.390691 7.3906911) with tilt (3.9430941e-13 4.070891e-08 -1.7670144e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18050651 estimated absolute RMS force accuracy = 1.5521769e-05 estimated relative force accuracy = 1.0779272e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.052554108 -11.948367 331812.51 261892.84 332065.72 0.00053744682 6069.9691 -0.0022891879 -11.948367 331812.51 261892.84 332065.72 0.00053744682 6069.9691 -0.0022891879 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21824 ave 21824 max 21824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21824 Ave neighs/atom = 1091.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0311681e-06 -4.8780547e-06 -5.0324948e-06) to (7.3925342 7.390691 7.3906911) with tilt (3.9430941e-13 4.070891e-08 -1.7670144e-12) triclinic box = (-5.0311681e-06 -4.8792712e-06 -5.0324948e-06) to (7.3925342 7.3925341 7.3906911) with tilt (3.9430941e-13 4.070891e-08 -1.7670144e-12) triclinic box = (-5.0311681e-06 -4.8792712e-06 -5.0337498e-06) to (7.3925342 7.3925341 7.3925342) with tilt (3.9430941e-13 4.070891e-08 -1.7670144e-12) triclinic box = (-5.0311681e-06 -4.8792712e-06 -5.0337498e-06) to (7.3925342 7.3925341 7.3925342) with tilt (3.9440774e-13 4.070891e-08 -1.7670144e-12) triclinic box = (-5.0311681e-06 -4.8792712e-06 -5.0337498e-06) to (7.3925342 7.3925341 7.3925342) with tilt (3.9440774e-13 4.0719061e-08 -1.7670144e-12) triclinic box = (-5.0311681e-06 -4.8792712e-06 -5.0337498e-06) to (7.3925342 7.3925341 7.3925342) with tilt (3.9440774e-13 4.0719061e-08 -1.767455e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18050392 estimated absolute RMS force accuracy = 1.5520961e-05 estimated relative force accuracy = 1.0778711e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.057780583 -11.94716 331003.17 261185.87 331256.29 0.00027937526 6102.3133 -0.002863177 -11.94716 331003.17 261185.87 331256.29 0.00027937526 6102.3133 -0.002863177 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21808 ave 21808 max 21808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21808 Ave neighs/atom = 1090.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0324225e-06 -4.8792712e-06 -5.0337498e-06) to (7.3943773 7.3925341 7.3925342) with tilt (3.9440774e-13 4.0719061e-08 -1.767455e-12) triclinic box = (-5.0324225e-06 -4.8804876e-06 -5.0337498e-06) to (7.3943773 7.3943771 7.3925342) with tilt (3.9440774e-13 4.0719061e-08 -1.767455e-12) triclinic box = (-5.0324225e-06 -4.8804876e-06 -5.0350048e-06) to (7.3943773 7.3943771 7.3943773) with tilt (3.9440774e-13 4.0719061e-08 -1.767455e-12) triclinic box = (-5.0324225e-06 -4.8804876e-06 -5.0350048e-06) to (7.3943773 7.3943771 7.3943773) with tilt (3.9450607e-13 4.0719061e-08 -1.767455e-12) triclinic box = (-5.0324225e-06 -4.8804876e-06 -5.0350048e-06) to (7.3943773 7.3943771 7.3943773) with tilt (3.9450607e-13 4.0729213e-08 -1.767455e-12) triclinic box = (-5.0324225e-06 -4.8804876e-06 -5.0350048e-06) to (7.3943773 7.3943771 7.3943773) with tilt (3.9450607e-13 4.0729213e-08 -1.7678957e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18050133 estimated absolute RMS force accuracy = 1.5520153e-05 estimated relative force accuracy = 1.077815e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.062983267 -11.945943 330196.55 260484.37 330448.01 -0.0039259557 6134.8332 -0.001553722 -11.945943 330196.55 260484.37 330448.01 -0.0039259557 6134.8332 -0.001553722 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21808 ave 21808 max 21808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21808 Ave neighs/atom = 1090.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0336768e-06 -4.8804876e-06 -5.0350048e-06) to (7.3962203 7.3943771 7.3943773) with tilt (3.9450607e-13 4.0729213e-08 -1.7678957e-12) triclinic box = (-5.0336768e-06 -4.8817041e-06 -5.0350048e-06) to (7.3962203 7.3962202 7.3943773) with tilt (3.9450607e-13 4.0729213e-08 -1.7678957e-12) triclinic box = (-5.0336768e-06 -4.8817041e-06 -5.0362598e-06) to (7.3962203 7.3962202 7.3962203) with tilt (3.9450607e-13 4.0729213e-08 -1.7678957e-12) triclinic box = (-5.0336768e-06 -4.8817041e-06 -5.0362598e-06) to (7.3962203 7.3962202 7.3962203) with tilt (3.946044e-13 4.0729213e-08 -1.7678957e-12) triclinic box = (-5.0336768e-06 -4.8817041e-06 -5.0362598e-06) to (7.3962203 7.3962202 7.3962203) with tilt (3.946044e-13 4.0739365e-08 -1.7678957e-12) triclinic box = (-5.0336768e-06 -4.8817041e-06 -5.0362598e-06) to (7.3962203 7.3962202 7.3962203) with tilt (3.946044e-13 4.0739365e-08 -1.7683363e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18049874 estimated absolute RMS force accuracy = 1.5519345e-05 estimated relative force accuracy = 1.0777589e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.068182663 -11.944735 329390.7 259779.46 329642.06 -0.0014308862 6167.0408 0.00053780118 -11.944735 329390.7 259779.46 329642.06 -0.0014308862 6167.0408 0.00053780118 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21808 ave 21808 max 21808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21808 Ave neighs/atom = 1090.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0349311e-06 -4.8817041e-06 -5.0362598e-06) to (7.3980634 7.3962202 7.3962203) with tilt (3.946044e-13 4.0739365e-08 -1.7683363e-12) triclinic box = (-5.0349311e-06 -4.8829206e-06 -5.0362598e-06) to (7.3980634 7.3980632 7.3962203) with tilt (3.946044e-13 4.0739365e-08 -1.7683363e-12) triclinic box = (-5.0349311e-06 -4.8829206e-06 -5.0375148e-06) to (7.3980634 7.3980632 7.3980634) with tilt (3.946044e-13 4.0739365e-08 -1.7683363e-12) triclinic box = (-5.0349311e-06 -4.8829206e-06 -5.0375148e-06) to (7.3980634 7.3980632 7.3980634) with tilt (3.9470273e-13 4.0739365e-08 -1.7683363e-12) triclinic box = (-5.0349311e-06 -4.8829206e-06 -5.0375148e-06) to (7.3980634 7.3980632 7.3980634) with tilt (3.9470273e-13 4.0749517e-08 -1.7683363e-12) triclinic box = (-5.0349311e-06 -4.8829206e-06 -5.0375148e-06) to (7.3980634 7.3980632 7.3980634) with tilt (3.9470273e-13 4.0749517e-08 -1.768777e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18049615 estimated absolute RMS force accuracy = 1.5518539e-05 estimated relative force accuracy = 1.0777029e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.073372564 -11.94352 328587.64 259076.62 328837.81 -0.013461219 6199.2952 0.0065775314 -11.94352 328587.64 259076.62 328837.81 -0.013461219 6199.2952 0.0065775314 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21792 ave 21792 max 21792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21792 Ave neighs/atom = 1089.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0361855e-06 -4.8829206e-06 -5.0375148e-06) to (7.3999065 7.3980632 7.3980634) with tilt (3.9470273e-13 4.0749517e-08 -1.768777e-12) triclinic box = (-5.0361855e-06 -4.884137e-06 -5.0375148e-06) to (7.3999065 7.3999063 7.3980634) with tilt (3.9470273e-13 4.0749517e-08 -1.768777e-12) triclinic box = (-5.0361855e-06 -4.884137e-06 -5.0387698e-06) to (7.3999065 7.3999063 7.3999065) with tilt (3.9470273e-13 4.0749517e-08 -1.768777e-12) triclinic box = (-5.0361855e-06 -4.884137e-06 -5.0387698e-06) to (7.3999065 7.3999063 7.3999065) with tilt (3.9480107e-13 4.0749517e-08 -1.768777e-12) triclinic box = (-5.0361855e-06 -4.884137e-06 -5.0387698e-06) to (7.3999065 7.3999063 7.3999065) with tilt (3.9480107e-13 4.0759669e-08 -1.768777e-12) triclinic box = (-5.0361855e-06 -4.884137e-06 -5.0387698e-06) to (7.3999065 7.3999063 7.3999065) with tilt (3.9480107e-13 4.0759669e-08 -1.7692176e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18049356 estimated absolute RMS force accuracy = 1.5517733e-05 estimated relative force accuracy = 1.0776469e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.078532826 -11.942301 327785.25 258375.69 328035.2 0.0083187512 6231.0205 -0.0046499266 -11.942301 327785.25 258375.69 328035.2 0.0083187512 6231.0205 -0.0046499266 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21748 ave 21748 max 21748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21748 Ave neighs/atom = 1087.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0374398e-06 -4.884137e-06 -5.0387698e-06) to (7.4017495 7.3999063 7.3999065) with tilt (3.9480107e-13 4.0759669e-08 -1.7692176e-12) triclinic box = (-5.0374398e-06 -4.8853535e-06 -5.0387698e-06) to (7.4017495 7.4017494 7.3999065) with tilt (3.9480107e-13 4.0759669e-08 -1.7692176e-12) triclinic box = (-5.0374398e-06 -4.8853535e-06 -5.0400248e-06) to (7.4017495 7.4017494 7.4017495) with tilt (3.9480107e-13 4.0759669e-08 -1.7692176e-12) triclinic box = (-5.0374398e-06 -4.8853535e-06 -5.0400248e-06) to (7.4017495 7.4017494 7.4017495) with tilt (3.948994e-13 4.0759669e-08 -1.7692176e-12) triclinic box = (-5.0374398e-06 -4.8853535e-06 -5.0400248e-06) to (7.4017495 7.4017494 7.4017495) with tilt (3.948994e-13 4.0769821e-08 -1.7692176e-12) triclinic box = (-5.0374398e-06 -4.8853535e-06 -5.0400248e-06) to (7.4017495 7.4017494 7.4017495) with tilt (3.948994e-13 4.0769821e-08 -1.7696583e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18049097 estimated absolute RMS force accuracy = 1.5516928e-05 estimated relative force accuracy = 1.077591e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.08368857 -11.941083 326985.1 257676.29 327234.57 0.0033712926 6263.2254 0.0044681081 -11.941083 326985.1 257676.29 327234.57 0.0033712926 6263.2254 0.0044681081 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21732 ave 21732 max 21732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21732 Ave neighs/atom = 1086.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0386942e-06 -4.8853535e-06 -5.0400248e-06) to (7.4035926 7.4017494 7.4017495) with tilt (3.948994e-13 4.0769821e-08 -1.7696583e-12) triclinic box = (-5.0386942e-06 -4.88657e-06 -5.0400248e-06) to (7.4035926 7.4035924 7.4017495) with tilt (3.948994e-13 4.0769821e-08 -1.7696583e-12) triclinic box = (-5.0386942e-06 -4.88657e-06 -5.0412797e-06) to (7.4035926 7.4035924 7.4035926) with tilt (3.948994e-13 4.0769821e-08 -1.7696583e-12) triclinic box = (-5.0386942e-06 -4.88657e-06 -5.0412797e-06) to (7.4035926 7.4035924 7.4035926) with tilt (3.9499773e-13 4.0769821e-08 -1.7696583e-12) triclinic box = (-5.0386942e-06 -4.88657e-06 -5.0412797e-06) to (7.4035926 7.4035924 7.4035926) with tilt (3.9499773e-13 4.0779973e-08 -1.7696583e-12) triclinic box = (-5.0386942e-06 -4.88657e-06 -5.0412797e-06) to (7.4035926 7.4035924 7.4035926) with tilt (3.9499773e-13 4.0779973e-08 -1.770099e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048839 estimated absolute RMS force accuracy = 1.5516124e-05 estimated relative force accuracy = 1.0775352e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.088832581 -11.939869 326186.68 256978.34 326435.28 0.0018405732 6294.9024 0.00063443641 -11.939869 326186.68 256978.34 326435.28 0.0018405732 6294.9024 0.00063443641 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21714 ave 21714 max 21714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21714 Ave neighs/atom = 1085.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0399485e-06 -4.88657e-06 -5.0412797e-06) to (7.4054357 7.4035924 7.4035926) with tilt (3.9499773e-13 4.0779973e-08 -1.770099e-12) triclinic box = (-5.0399485e-06 -4.8877865e-06 -5.0412797e-06) to (7.4054357 7.4054355 7.4035926) with tilt (3.9499773e-13 4.0779973e-08 -1.770099e-12) triclinic box = (-5.0399485e-06 -4.8877865e-06 -5.0425347e-06) to (7.4054357 7.4054355 7.4054357) with tilt (3.9499773e-13 4.0779973e-08 -1.770099e-12) triclinic box = (-5.0399485e-06 -4.8877865e-06 -5.0425347e-06) to (7.4054357 7.4054355 7.4054357) with tilt (3.9509606e-13 4.0779973e-08 -1.770099e-12) triclinic box = (-5.0399485e-06 -4.8877865e-06 -5.0425347e-06) to (7.4054357 7.4054355 7.4054357) with tilt (3.9509606e-13 4.0790124e-08 -1.770099e-12) triclinic box = (-5.0399485e-06 -4.8877865e-06 -5.0425347e-06) to (7.4054357 7.4054355 7.4054357) with tilt (3.9509606e-13 4.0790124e-08 -1.7705396e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1804858 estimated absolute RMS force accuracy = 1.5515321e-05 estimated relative force accuracy = 1.0774794e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.093956709 -11.938639 325390.49 256282.53 325638.41 -0.00065777769 6326.3754 -0.0060678116 -11.938639 325390.49 256282.53 325638.41 -0.00065777769 6326.3754 -0.0060678116 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21684 ave 21684 max 21684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21684 Ave neighs/atom = 1084.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0412029e-06 -4.8877865e-06 -5.0425347e-06) to (7.4072787 7.4054355 7.4054357) with tilt (3.9509606e-13 4.0790124e-08 -1.7705396e-12) triclinic box = (-5.0412029e-06 -4.8890029e-06 -5.0425347e-06) to (7.4072787 7.4072786 7.4054357) with tilt (3.9509606e-13 4.0790124e-08 -1.7705396e-12) triclinic box = (-5.0412029e-06 -4.8890029e-06 -5.0437897e-06) to (7.4072787 7.4072786 7.4072787) with tilt (3.9509606e-13 4.0790124e-08 -1.7705396e-12) triclinic box = (-5.0412029e-06 -4.8890029e-06 -5.0437897e-06) to (7.4072787 7.4072786 7.4072787) with tilt (3.9519439e-13 4.0790124e-08 -1.7705396e-12) triclinic box = (-5.0412029e-06 -4.8890029e-06 -5.0437897e-06) to (7.4072787 7.4072786 7.4072787) with tilt (3.9519439e-13 4.0800276e-08 -1.7705396e-12) triclinic box = (-5.0412029e-06 -4.8890029e-06 -5.0437897e-06) to (7.4072787 7.4072786 7.4072787) with tilt (3.9519439e-13 4.0800276e-08 -1.7709803e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048322 estimated absolute RMS force accuracy = 1.5514518e-05 estimated relative force accuracy = 1.0774236e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.099064429 -11.93741 324596.02 255588.26 324843.7 0.0032660437 6357.6065 0.00099193734 -11.93741 324596.02 255588.26 324843.7 0.0032660437 6357.6065 0.00099193734 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21664 ave 21664 max 21664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21664 Ave neighs/atom = 1083.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0424572e-06 -4.8890029e-06 -5.0437897e-06) to (7.4091218 7.4072786 7.4072787) with tilt (3.9519439e-13 4.0800276e-08 -1.7709803e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0437897e-06) to (7.4091218 7.4091216 7.4072787) with tilt (3.9519439e-13 4.0800276e-08 -1.7709803e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9519439e-13 4.0800276e-08 -1.7709803e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0800276e-08 -1.7709803e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0810428e-08 -1.7709803e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0810428e-08 -1.7714209e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048063 estimated absolute RMS force accuracy = 1.5513716e-05 estimated relative force accuracy = 1.077368e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3392 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0.10416759 -11.936196 323802.54 254894.91 324049.66 -0.0012907782 6388.772 0.00084353758 -11.936196 323802.54 254894.91 324049.66 -0.0012907782 6388.772 0.00084353758 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21644 ave 21644 max 21644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21644 Ave neighs/atom = 1082.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 300915.70496094878763 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0810428e-08 -1.7714209e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0810428e-08 -1.7714209e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0810428e-08 -1.7714209e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0810428e-08 -1.7714209e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0810428e-08 -1.7714209e-12) triclinic box = (-5.0424572e-06 -4.8902194e-06 -5.0450447e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9529272e-13 4.0810428e-08 -1.7714209e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048063 estimated absolute RMS force accuracy = 1.5513716e-05 estimated relative force accuracy = 1.077368e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3392 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3392 0 -11.936196 323802.54 254894.91 324049.66 -0.0012907781 6388.772 0.00084353741 -11.936196 323802.54 254894.91 324049.66 -0.0012907781 6388.772 0.00084353741 3394 0 -11.936196 323802.55 254894.9 324049.65 0.00024238004 6388.7607 0.0013603333 -11.936196 323802.55 254894.9 324049.65 0.00024238004 6388.7607 0.0013603333 Loop time of 0.0278642 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9361959623095 -11.936195983739 -11.936195983739 Force two-norm initial, final = 133.08709 133.08709 Force max component initial, final = 82.257171 82.257169 Final line search alpha, max atom move = 9.2750512e-12 7.6293945e-10 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02388 | 0.02388 | 0.02388 | 0.0 | 85.70 Bond | 1.2008e-05 | 1.2008e-05 | 1.2008e-05 | 0.0 | 0.04 Kspace | 0.00018244 | 0.00018244 | 0.00018244 | 0.0 | 0.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.483e-06 | 7.483e-06 | 7.483e-06 | 0.0 | 0.03 Other | | 0.002192 | | | 7.87 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21644 ave 21644 max 21644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21644 Ave neighs/atom = 1082.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048063 estimated absolute RMS force accuracy = 1.5513716e-05 estimated relative force accuracy = 1.077368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3394 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3394 0.10416816 -11.936196 323790.11 254894.9 324028.38 0.00031297857 6387.7918 0.0014961241 -11.936196 323790.11 254894.9 324028.38 0.00031297857 6387.7918 0.0014961241 3434 0.0023027846 -11.936513 328233.31 255992.87 328465.22 -0.006661537 5739.7728 0.01069854 -11.936513 328233.31 255992.87 328465.22 -0.006661537 5739.7728 0.01069854 Loop time of 0.0294211 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.9361959837392 -11.9365122474226 -11.9365131072108 Force two-norm initial, final = 0.43397516 0.0086919846 Force max component initial, final = 0.10416816 0.0023027846 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027184 | 0.027184 | 0.027184 | 0.0 | 92.40 Bond | 9.147e-06 | 9.147e-06 | 9.147e-06 | 0.0 | 0.03 Kspace | 0.00019357 | 0.00019357 | 0.00019357 | 0.0 | 0.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 6.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001668 | | | 0.57 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21644 ave 21644 max 21644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21644 Ave neighs/atom = 1082.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 84 =========================== Changing box ... triclinic box = (-5.0284856e-06 -4.8991128e-06 -5.0563501e-06) to (7.3720762 7.4091216 7.4091218) with tilt (3.9520758e-13 4.1256172e-08 -1.7713526e-12) triclinic box = (-5.0284856e-06 -4.8746172e-06 -5.0563501e-06) to (7.3720762 7.372076 7.4091218) with tilt (3.9520758e-13 4.1256172e-08 -1.7713526e-12) triclinic box = (-5.0284856e-06 -4.8746172e-06 -5.0310684e-06) to (7.3720762 7.372076 7.3720762) with tilt (3.9520758e-13 4.1256172e-08 -1.7713526e-12) triclinic box = (-5.0284856e-06 -4.8746172e-06 -5.0310684e-06) to (7.3720762 7.372076 7.3720762) with tilt (3.9323154e-13 4.1256172e-08 -1.7713526e-12) triclinic box = (-5.0284856e-06 -4.8746172e-06 -5.0310684e-06) to (7.3720762 7.372076 7.3720762) with tilt (3.9323154e-13 4.1049891e-08 -1.7713526e-12) triclinic box = (-5.0284856e-06 -4.8746172e-06 -5.0310684e-06) to (7.3720762 7.372076 7.3720762) with tilt (3.9323154e-13 4.1049891e-08 -1.7624958e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1805327 estimated absolute RMS force accuracy = 1.5529981e-05 estimated relative force accuracy = 1.0784975e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.11141441 -11.960151 344701.87 270267.6 344944.69 -0.0064981987 5077.0607 0.0038733882 -11.960151 344701.87 270267.6 344944.69 -0.0064981987 5077.0607 0.0038733882 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21996 ave 21996 max 21996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21996 Ave neighs/atom = 1099.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.029749e-06 -4.8746172e-06 -5.0310684e-06) to (7.3739285 7.372076 7.3720762) with tilt (3.9323154e-13 4.1049891e-08 -1.7624958e-12) triclinic box = (-5.029749e-06 -4.875842e-06 -5.0310684e-06) to (7.3739285 7.3739283 7.3720762) with tilt (3.9323154e-13 4.1049891e-08 -1.7624958e-12) triclinic box = (-5.029749e-06 -4.875842e-06 -5.0323325e-06) to (7.3739285 7.3739283 7.3739285) with tilt (3.9323154e-13 4.1049891e-08 -1.7624958e-12) triclinic box = (-5.029749e-06 -4.875842e-06 -5.0323325e-06) to (7.3739285 7.3739283 7.3739285) with tilt (3.9333034e-13 4.1049891e-08 -1.7624958e-12) triclinic box = (-5.029749e-06 -4.875842e-06 -5.0323325e-06) to (7.3739285 7.3739283 7.3739285) with tilt (3.9333034e-13 4.1060205e-08 -1.7624958e-12) triclinic box = (-5.029749e-06 -4.875842e-06 -5.0323325e-06) to (7.3739285 7.3739283 7.3739285) with tilt (3.9333034e-13 4.1060205e-08 -1.7629386e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18053009 estimated absolute RMS force accuracy = 1.552916e-05 estimated relative force accuracy = 1.0784405e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.10577912 -11.958998 343861.1 269537.47 344103.54 -0.011962247 5111.4543 0.011885238 -11.958998 343861.1 269537.47 344103.54 -0.011962247 5111.4543 0.011885238 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21960 ave 21960 max 21960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21960 Ave neighs/atom = 1098 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0310124e-06 -4.875842e-06 -5.0323325e-06) to (7.3757808 7.3739283 7.3739285) with tilt (3.9333034e-13 4.1060205e-08 -1.7629386e-12) triclinic box = (-5.0310124e-06 -4.8770667e-06 -5.0323325e-06) to (7.3757808 7.3757806 7.3739285) with tilt (3.9333034e-13 4.1060205e-08 -1.7629386e-12) triclinic box = (-5.0310124e-06 -4.8770667e-06 -5.0335966e-06) to (7.3757808 7.3757806 7.3757808) with tilt (3.9333034e-13 4.1060205e-08 -1.7629386e-12) triclinic box = (-5.0310124e-06 -4.8770667e-06 -5.0335966e-06) to (7.3757808 7.3757806 7.3757808) with tilt (3.9342914e-13 4.1060205e-08 -1.7629386e-12) triclinic box = (-5.0310124e-06 -4.8770667e-06 -5.0335966e-06) to (7.3757808 7.3757806 7.3757808) with tilt (3.9342914e-13 4.1070519e-08 -1.7629386e-12) triclinic box = (-5.0310124e-06 -4.8770667e-06 -5.0335966e-06) to (7.3757808 7.3757806 7.3757808) with tilt (3.9342914e-13 4.1070519e-08 -1.7633815e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18052748 estimated absolute RMS force accuracy = 1.5528341e-05 estimated relative force accuracy = 1.0783836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.10015873 -11.957829 343021.74 268809.83 343263.94 -0.0053128287 5145.9026 -0.01076205 -11.957829 343021.74 268809.83 343263.94 -0.0053128287 5145.9026 -0.01076205 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21936 ave 21936 max 21936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21936 Ave neighs/atom = 1096.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0322759e-06 -4.8770667e-06 -5.0335966e-06) to (7.377633 7.3757806 7.3757808) with tilt (3.9342914e-13 4.1070519e-08 -1.7633815e-12) triclinic box = (-5.0322759e-06 -4.8782915e-06 -5.0335966e-06) to (7.377633 7.3776329 7.3757808) with tilt (3.9342914e-13 4.1070519e-08 -1.7633815e-12) triclinic box = (-5.0322759e-06 -4.8782915e-06 -5.0348606e-06) to (7.377633 7.3776329 7.377633) with tilt (3.9342914e-13 4.1070519e-08 -1.7633815e-12) triclinic box = (-5.0322759e-06 -4.8782915e-06 -5.0348606e-06) to (7.377633 7.3776329 7.377633) with tilt (3.9352795e-13 4.1070519e-08 -1.7633815e-12) triclinic box = (-5.0322759e-06 -4.8782915e-06 -5.0348606e-06) to (7.377633 7.3776329 7.377633) with tilt (3.9352795e-13 4.1080833e-08 -1.7633815e-12) triclinic box = (-5.0322759e-06 -4.8782915e-06 -5.0348606e-06) to (7.377633 7.3776329 7.377633) with tilt (3.9352795e-13 4.1080833e-08 -1.7638243e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18052487 estimated absolute RMS force accuracy = 1.5527522e-05 estimated relative force accuracy = 1.0783267e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.094553274 -11.956657 342185.06 268083.48 342426.42 -0.0018727956 5179.5604 0.0024334394 -11.956657 342185.06 268083.48 342426.42 -0.0018727956 5179.5604 0.0024334394 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21904 ave 21904 max 21904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21904 Ave neighs/atom = 1095.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0335393e-06 -4.8782915e-06 -5.0348606e-06) to (7.3794853 7.3776329 7.377633) with tilt (3.9352795e-13 4.1080833e-08 -1.7638243e-12) triclinic box = (-5.0335393e-06 -4.8795163e-06 -5.0348606e-06) to (7.3794853 7.3794852 7.377633) with tilt (3.9352795e-13 4.1080833e-08 -1.7638243e-12) triclinic box = (-5.0335393e-06 -4.8795163e-06 -5.0361247e-06) to (7.3794853 7.3794852 7.3794853) with tilt (3.9352795e-13 4.1080833e-08 -1.7638243e-12) triclinic box = (-5.0335393e-06 -4.8795163e-06 -5.0361247e-06) to (7.3794853 7.3794852 7.3794853) with tilt (3.9362675e-13 4.1080833e-08 -1.7638243e-12) triclinic box = (-5.0335393e-06 -4.8795163e-06 -5.0361247e-06) to (7.3794853 7.3794852 7.3794853) with tilt (3.9362675e-13 4.1091147e-08 -1.7638243e-12) triclinic box = (-5.0335393e-06 -4.8795163e-06 -5.0361247e-06) to (7.3794853 7.3794852 7.3794853) with tilt (3.9362675e-13 4.1091147e-08 -1.7642672e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18052227 estimated absolute RMS force accuracy = 1.5526703e-05 estimated relative force accuracy = 1.0782699e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.088959418 -11.955489 341350.27 267357.81 341590.88 0.0033404172 5213.5026 0.0011675816 -11.955489 341350.27 267357.81 341590.88 0.0033404172 5213.5026 0.0011675816 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21888 ave 21888 max 21888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21888 Ave neighs/atom = 1094.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0348027e-06 -4.8795163e-06 -5.0361247e-06) to (7.3813376 7.3794852 7.3794853) with tilt (3.9362675e-13 4.1091147e-08 -1.7642672e-12) triclinic box = (-5.0348027e-06 -4.8807411e-06 -5.0361247e-06) to (7.3813376 7.3813374 7.3794853) with tilt (3.9362675e-13 4.1091147e-08 -1.7642672e-12) triclinic box = (-5.0348027e-06 -4.8807411e-06 -5.0373888e-06) to (7.3813376 7.3813374 7.3813376) with tilt (3.9362675e-13 4.1091147e-08 -1.7642672e-12) triclinic box = (-5.0348027e-06 -4.8807411e-06 -5.0373888e-06) to (7.3813376 7.3813374 7.3813376) with tilt (3.9372555e-13 4.1091147e-08 -1.7642672e-12) triclinic box = (-5.0348027e-06 -4.8807411e-06 -5.0373888e-06) to (7.3813376 7.3813374 7.3813376) with tilt (3.9372555e-13 4.1101461e-08 -1.7642672e-12) triclinic box = (-5.0348027e-06 -4.8807411e-06 -5.0373888e-06) to (7.3813376 7.3813374 7.3813376) with tilt (3.9372555e-13 4.1101461e-08 -1.76471e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18051966 estimated absolute RMS force accuracy = 1.5525886e-05 estimated relative force accuracy = 1.0782131e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.083384092 -11.954321 340516.51 266634.43 340757.53 0.0063226578 5246.7085 -0.0065961219 -11.954321 340516.51 266634.43 340757.53 0.0063226578 5246.7085 -0.0065961219 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21856 ave 21856 max 21856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21856 Ave neighs/atom = 1092.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0360662e-06 -4.8807411e-06 -5.0373888e-06) to (7.3831899 7.3813374 7.3813376) with tilt (3.9372555e-13 4.1101461e-08 -1.76471e-12) triclinic box = (-5.0360662e-06 -4.8819659e-06 -5.0373888e-06) to (7.3831899 7.3831897 7.3813376) with tilt (3.9372555e-13 4.1101461e-08 -1.76471e-12) triclinic box = (-5.0360662e-06 -4.8819659e-06 -5.0386529e-06) to (7.3831899 7.3831897 7.3831899) with tilt (3.9372555e-13 4.1101461e-08 -1.76471e-12) triclinic box = (-5.0360662e-06 -4.8819659e-06 -5.0386529e-06) to (7.3831899 7.3831897 7.3831899) with tilt (3.9382435e-13 4.1101461e-08 -1.76471e-12) triclinic box = (-5.0360662e-06 -4.8819659e-06 -5.0386529e-06) to (7.3831899 7.3831897 7.3831899) with tilt (3.9382435e-13 4.1111776e-08 -1.76471e-12) triclinic box = (-5.0360662e-06 -4.8819659e-06 -5.0386529e-06) to (7.3831899 7.3831897 7.3831899) with tilt (3.9382435e-13 4.1111776e-08 -1.7651528e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18051705 estimated absolute RMS force accuracy = 1.5525069e-05 estimated relative force accuracy = 1.0781564e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.077823424 -11.953148 339685.03 265913.07 339924.47 -0.0011724307 5280.0123 -0.0012817824 -11.953148 339685.03 265913.07 339924.47 -0.0011724307 5280.0123 -0.0012817824 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21856 ave 21856 max 21856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21856 Ave neighs/atom = 1092.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0373296e-06 -4.8819659e-06 -5.0386529e-06) to (7.3850422 7.3831897 7.3831899) with tilt (3.9382435e-13 4.1111776e-08 -1.7651528e-12) triclinic box = (-5.0373296e-06 -4.8831906e-06 -5.0386529e-06) to (7.3850422 7.385042 7.3831899) with tilt (3.9382435e-13 4.1111776e-08 -1.7651528e-12) triclinic box = (-5.0373296e-06 -4.8831906e-06 -5.039917e-06) to (7.3850422 7.385042 7.3850422) with tilt (3.9382435e-13 4.1111776e-08 -1.7651528e-12) triclinic box = (-5.0373296e-06 -4.8831906e-06 -5.039917e-06) to (7.3850422 7.385042 7.3850422) with tilt (3.9392315e-13 4.1111776e-08 -1.7651528e-12) triclinic box = (-5.0373296e-06 -4.8831906e-06 -5.039917e-06) to (7.3850422 7.385042 7.3850422) with tilt (3.9392315e-13 4.112209e-08 -1.7651528e-12) triclinic box = (-5.0373296e-06 -4.8831906e-06 -5.039917e-06) to (7.3850422 7.385042 7.3850422) with tilt (3.9392315e-13 4.112209e-08 -1.7655957e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18051445 estimated absolute RMS force accuracy = 1.5524253e-05 estimated relative force accuracy = 1.0780997e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.072277878 -11.951962 338855.26 265193.7 339094.42 0.010445674 5314.3835 -0.00640769 -11.951962 338855.26 265193.7 339094.42 0.010445674 5314.3835 -0.00640769 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21840 ave 21840 max 21840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21840 Ave neighs/atom = 1092 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0385931e-06 -4.8831906e-06 -5.039917e-06) to (7.3868944 7.385042 7.3850422) with tilt (3.9392315e-13 4.112209e-08 -1.7655957e-12) triclinic box = (-5.0385931e-06 -4.8844154e-06 -5.039917e-06) to (7.3868944 7.3868943 7.3850422) with tilt (3.9392315e-13 4.112209e-08 -1.7655957e-12) triclinic box = (-5.0385931e-06 -4.8844154e-06 -5.0411811e-06) to (7.3868944 7.3868943 7.3868944) with tilt (3.9392315e-13 4.112209e-08 -1.7655957e-12) triclinic box = (-5.0385931e-06 -4.8844154e-06 -5.0411811e-06) to (7.3868944 7.3868943 7.3868944) with tilt (3.9402196e-13 4.112209e-08 -1.7655957e-12) triclinic box = (-5.0385931e-06 -4.8844154e-06 -5.0411811e-06) to (7.3868944 7.3868943 7.3868944) with tilt (3.9402196e-13 4.1132404e-08 -1.7655957e-12) triclinic box = (-5.0385931e-06 -4.8844154e-06 -5.0411811e-06) to (7.3868944 7.3868943 7.3868944) with tilt (3.9402196e-13 4.1132404e-08 -1.7660385e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18051184 estimated absolute RMS force accuracy = 1.5523438e-05 estimated relative force accuracy = 1.0780431e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.066737337 -11.950799 338026 264475.25 338264.05 0.0098595572 5348.4823 -0.0011567929 -11.950799 338026 264475.25 338264.05 0.0098595572 5348.4823 -0.0011567929 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6742 ave 6742 max 6742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21824 ave 21824 max 21824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21824 Ave neighs/atom = 1091.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0398565e-06 -4.8844154e-06 -5.0411811e-06) to (7.3887467 7.3868943 7.3868944) with tilt (3.9402196e-13 4.1132404e-08 -1.7660385e-12) triclinic box = (-5.0398565e-06 -4.8856402e-06 -5.0411811e-06) to (7.3887467 7.3887466 7.3868944) with tilt (3.9402196e-13 4.1132404e-08 -1.7660385e-12) triclinic box = (-5.0398565e-06 -4.8856402e-06 -5.0424452e-06) to (7.3887467 7.3887466 7.3887467) with tilt (3.9402196e-13 4.1132404e-08 -1.7660385e-12) triclinic box = (-5.0398565e-06 -4.8856402e-06 -5.0424452e-06) to (7.3887467 7.3887466 7.3887467) with tilt (3.9412076e-13 4.1132404e-08 -1.7660385e-12) triclinic box = (-5.0398565e-06 -4.8856402e-06 -5.0424452e-06) to (7.3887467 7.3887466 7.3887467) with tilt (3.9412076e-13 4.1142718e-08 -1.7660385e-12) triclinic box = (-5.0398565e-06 -4.8856402e-06 -5.0424452e-06) to (7.3887467 7.3887466 7.3887467) with tilt (3.9412076e-13 4.1142718e-08 -1.7664814e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18050924 estimated absolute RMS force accuracy = 1.5522624e-05 estimated relative force accuracy = 1.0779865e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.061217773 -11.94962 337199.29 263758.65 337436.8 -0.0043523855 5381.5905 0.0033213283 -11.94962 337199.29 263758.65 337436.8 -0.0043523855 5381.5905 0.0033213283 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6742 ave 6742 max 6742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21824 ave 21824 max 21824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21824 Ave neighs/atom = 1091.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0411199e-06 -4.8856402e-06 -5.0424452e-06) to (7.390599 7.3887466 7.3887467) with tilt (3.9412076e-13 4.1142718e-08 -1.7664814e-12) triclinic box = (-5.0411199e-06 -4.886865e-06 -5.0424452e-06) to (7.390599 7.3905988 7.3887467) with tilt (3.9412076e-13 4.1142718e-08 -1.7664814e-12) triclinic box = (-5.0411199e-06 -4.886865e-06 -5.0437093e-06) to (7.390599 7.3905988 7.390599) with tilt (3.9412076e-13 4.1142718e-08 -1.7664814e-12) triclinic box = (-5.0411199e-06 -4.886865e-06 -5.0437093e-06) to (7.390599 7.3905988 7.390599) with tilt (3.9421956e-13 4.1142718e-08 -1.7664814e-12) triclinic box = (-5.0411199e-06 -4.886865e-06 -5.0437093e-06) to (7.390599 7.3905988 7.390599) with tilt (3.9421956e-13 4.1153032e-08 -1.7664814e-12) triclinic box = (-5.0411199e-06 -4.886865e-06 -5.0437093e-06) to (7.390599 7.3905988 7.390599) with tilt (3.9421956e-13 4.1153032e-08 -1.7669242e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18050664 estimated absolute RMS force accuracy = 1.552181e-05 estimated relative force accuracy = 1.07793e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.055715659 -11.948431 336375.23 263044.5 336613.06 0.0090034668 5414.8873 -0.0020683518 -11.948431 336375.23 263044.5 336613.06 0.0090034668 5414.8873 -0.0020683518 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21824 ave 21824 max 21824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21824 Ave neighs/atom = 1091.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0423834e-06 -4.886865e-06 -5.0437093e-06) to (7.3924513 7.3905988 7.390599) with tilt (3.9421956e-13 4.1153032e-08 -1.7669242e-12) triclinic box = (-5.0423834e-06 -4.8880897e-06 -5.0437093e-06) to (7.3924513 7.3924511 7.390599) with tilt (3.9421956e-13 4.1153032e-08 -1.7669242e-12) triclinic box = (-5.0423834e-06 -4.8880897e-06 -5.0449733e-06) to (7.3924513 7.3924511 7.3924513) with tilt (3.9421956e-13 4.1153032e-08 -1.7669242e-12) triclinic box = (-5.0423834e-06 -4.8880897e-06 -5.0449733e-06) to (7.3924513 7.3924511 7.3924513) with tilt (3.9431836e-13 4.1153032e-08 -1.7669242e-12) triclinic box = (-5.0423834e-06 -4.8880897e-06 -5.0449733e-06) to (7.3924513 7.3924511 7.3924513) with tilt (3.9431836e-13 4.1163346e-08 -1.7669242e-12) triclinic box = (-5.0423834e-06 -4.8880897e-06 -5.0449733e-06) to (7.3924513 7.3924511 7.3924513) with tilt (3.9431836e-13 4.1163346e-08 -1.767367e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18050403 estimated absolute RMS force accuracy = 1.5520997e-05 estimated relative force accuracy = 1.0778736e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.050225591 -11.947246 335553.38 262331.58 335790.13 0.0074943981 5447.9086 0.0037097705 -11.947246 335553.38 262331.58 335790.13 0.0074943981 5447.9086 0.0037097705 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21816 Ave neighs/atom = 1090.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0436468e-06 -4.8880897e-06 -5.0449733e-06) to (7.3943036 7.3924511 7.3924513) with tilt (3.9431836e-13 4.1163346e-08 -1.767367e-12) triclinic box = (-5.0436468e-06 -4.8893145e-06 -5.0449733e-06) to (7.3943036 7.3943034 7.3924513) with tilt (3.9431836e-13 4.1163346e-08 -1.767367e-12) triclinic box = (-5.0436468e-06 -4.8893145e-06 -5.0462374e-06) to (7.3943036 7.3943034 7.3943036) with tilt (3.9431836e-13 4.1163346e-08 -1.767367e-12) triclinic box = (-5.0436468e-06 -4.8893145e-06 -5.0462374e-06) to (7.3943036 7.3943034 7.3943036) with tilt (3.9441716e-13 4.1163346e-08 -1.767367e-12) triclinic box = (-5.0436468e-06 -4.8893145e-06 -5.0462374e-06) to (7.3943036 7.3943034 7.3943036) with tilt (3.9441716e-13 4.117366e-08 -1.767367e-12) triclinic box = (-5.0436468e-06 -4.8893145e-06 -5.0462374e-06) to (7.3943036 7.3943034 7.3943036) with tilt (3.9441716e-13 4.117366e-08 -1.7678099e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18050143 estimated absolute RMS force accuracy = 1.5520185e-05 estimated relative force accuracy = 1.0778172e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.044747704 -11.946066 334732.56 261624.68 334968.79 -0.00043694936 5481.076 0.0055915464 -11.946066 334732.56 261624.68 334968.79 -0.00043694936 5481.076 0.0055915464 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21808 ave 21808 max 21808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21808 Ave neighs/atom = 1090.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0449103e-06 -4.8893145e-06 -5.0462374e-06) to (7.3961558 7.3943034 7.3943036) with tilt (3.9441716e-13 4.117366e-08 -1.7678099e-12) triclinic box = (-5.0449103e-06 -4.8905393e-06 -5.0462374e-06) to (7.3961558 7.3961557 7.3943036) with tilt (3.9441716e-13 4.117366e-08 -1.7678099e-12) triclinic box = (-5.0449103e-06 -4.8905393e-06 -5.0475015e-06) to (7.3961558 7.3961557 7.3961558) with tilt (3.9441716e-13 4.117366e-08 -1.7678099e-12) triclinic box = (-5.0449103e-06 -4.8905393e-06 -5.0475015e-06) to (7.3961558 7.3961557 7.3961558) with tilt (3.9451597e-13 4.117366e-08 -1.7678099e-12) triclinic box = (-5.0449103e-06 -4.8905393e-06 -5.0475015e-06) to (7.3961558 7.3961557 7.3961558) with tilt (3.9451597e-13 4.1183974e-08 -1.7678099e-12) triclinic box = (-5.0449103e-06 -4.8905393e-06 -5.0475015e-06) to (7.3961558 7.3961557 7.3961558) with tilt (3.9451597e-13 4.1183974e-08 -1.7682527e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18049883 estimated absolute RMS force accuracy = 1.5519374e-05 estimated relative force accuracy = 1.0777609e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.039289275 -11.944875 333913.71 260914.89 334149.56 -0.0041972539 5513.7461 0.0002830934 -11.944875 333913.71 260914.89 334149.56 -0.0041972539 5513.7461 0.0002830934 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21808 ave 21808 max 21808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21808 Ave neighs/atom = 1090.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0461737e-06 -4.8905393e-06 -5.0475015e-06) to (7.3980081 7.3961557 7.3961558) with tilt (3.9451597e-13 4.1183974e-08 -1.7682527e-12) triclinic box = (-5.0461737e-06 -4.8917641e-06 -5.0475015e-06) to (7.3980081 7.398008 7.3961558) with tilt (3.9451597e-13 4.1183974e-08 -1.7682527e-12) triclinic box = (-5.0461737e-06 -4.8917641e-06 -5.0487656e-06) to (7.3980081 7.398008 7.3980081) with tilt (3.9451597e-13 4.1183974e-08 -1.7682527e-12) triclinic box = (-5.0461737e-06 -4.8917641e-06 -5.0487656e-06) to (7.3980081 7.398008 7.3980081) with tilt (3.9461477e-13 4.1183974e-08 -1.7682527e-12) triclinic box = (-5.0461737e-06 -4.8917641e-06 -5.0487656e-06) to (7.3980081 7.398008 7.3980081) with tilt (3.9461477e-13 4.1194288e-08 -1.7682527e-12) triclinic box = (-5.0461737e-06 -4.8917641e-06 -5.0487656e-06) to (7.3980081 7.398008 7.3980081) with tilt (3.9461477e-13 4.1194288e-08 -1.7686955e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18049623 estimated absolute RMS force accuracy = 1.5518563e-05 estimated relative force accuracy = 1.0777046e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.033845466 -11.943683 333097.26 260206.9 333332.15 -0.0083711403 5546.5234 0.0076809723 -11.943683 333097.26 260206.9 333332.15 -0.0083711403 5546.5234 0.0076809723 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21802 ave 21802 max 21802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21802 Ave neighs/atom = 1090.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0474371e-06 -4.8917641e-06 -5.0487656e-06) to (7.3998604 7.398008 7.3980081) with tilt (3.9461477e-13 4.1194288e-08 -1.7686955e-12) triclinic box = (-5.0474371e-06 -4.8929889e-06 -5.0487656e-06) to (7.3998604 7.3998602 7.3980081) with tilt (3.9461477e-13 4.1194288e-08 -1.7686955e-12) triclinic box = (-5.0474371e-06 -4.8929889e-06 -5.0500297e-06) to (7.3998604 7.3998602 7.3998604) with tilt (3.9461477e-13 4.1194288e-08 -1.7686955e-12) triclinic box = (-5.0474371e-06 -4.8929889e-06 -5.0500297e-06) to (7.3998604 7.3998602 7.3998604) with tilt (3.9471357e-13 4.1194288e-08 -1.7686955e-12) triclinic box = (-5.0474371e-06 -4.8929889e-06 -5.0500297e-06) to (7.3998604 7.3998602 7.3998604) with tilt (3.9471357e-13 4.1204602e-08 -1.7686955e-12) triclinic box = (-5.0474371e-06 -4.8929889e-06 -5.0500297e-06) to (7.3998604 7.3998602 7.3998604) with tilt (3.9471357e-13 4.1204602e-08 -1.7691384e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18049363 estimated absolute RMS force accuracy = 1.5517753e-05 estimated relative force accuracy = 1.0776483e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.02840607 -11.942498 332281.68 259499.79 332516.54 0.0064103859 5579.3565 -0.0037389221 -11.942498 332281.68 259499.79 332516.54 0.0064103859 5579.3565 -0.0037389221 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21760 ave 21760 max 21760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21760 Ave neighs/atom = 1088 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0487006e-06 -4.8929889e-06 -5.0500297e-06) to (7.4017127 7.3998602 7.3998604) with tilt (3.9471357e-13 4.1204602e-08 -1.7691384e-12) triclinic box = (-5.0487006e-06 -4.8942136e-06 -5.0500297e-06) to (7.4017127 7.4017125 7.3998604) with tilt (3.9471357e-13 4.1204602e-08 -1.7691384e-12) triclinic box = (-5.0487006e-06 -4.8942136e-06 -5.0512938e-06) to (7.4017127 7.4017125 7.4017127) with tilt (3.9471357e-13 4.1204602e-08 -1.7691384e-12) triclinic box = (-5.0487006e-06 -4.8942136e-06 -5.0512938e-06) to (7.4017127 7.4017125 7.4017127) with tilt (3.9481237e-13 4.1204602e-08 -1.7691384e-12) triclinic box = (-5.0487006e-06 -4.8942136e-06 -5.0512938e-06) to (7.4017127 7.4017125 7.4017127) with tilt (3.9481237e-13 4.1214916e-08 -1.7691384e-12) triclinic box = (-5.0487006e-06 -4.8942136e-06 -5.0512938e-06) to (7.4017127 7.4017125 7.4017127) with tilt (3.9481237e-13 4.1214916e-08 -1.7695812e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18049103 estimated absolute RMS force accuracy = 1.5516944e-05 estimated relative force accuracy = 1.0775921e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.022992705 -11.941302 331468.3 258795.75 331702.18 0.0028647331 5611.5687 -0.0050985953 -11.941302 331468.3 258795.75 331702.18 0.0028647331 5611.5687 -0.0050985953 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21720 ave 21720 max 21720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21720 Ave neighs/atom = 1086 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.049964e-06 -4.8942136e-06 -5.0512938e-06) to (7.403565 7.4017125 7.4017127) with tilt (3.9481237e-13 4.1214916e-08 -1.7695812e-12) triclinic box = (-5.049964e-06 -4.8954384e-06 -5.0512938e-06) to (7.403565 7.4035648 7.4017127) with tilt (3.9481237e-13 4.1214916e-08 -1.7695812e-12) triclinic box = (-5.049964e-06 -4.8954384e-06 -5.0525579e-06) to (7.403565 7.4035648 7.403565) with tilt (3.9481237e-13 4.1214916e-08 -1.7695812e-12) triclinic box = (-5.049964e-06 -4.8954384e-06 -5.0525579e-06) to (7.403565 7.4035648 7.403565) with tilt (3.9491117e-13 4.1214916e-08 -1.7695812e-12) triclinic box = (-5.049964e-06 -4.8954384e-06 -5.0525579e-06) to (7.403565 7.4035648 7.403565) with tilt (3.9491117e-13 4.122523e-08 -1.7695812e-12) triclinic box = (-5.049964e-06 -4.8954384e-06 -5.0525579e-06) to (7.403565 7.4035648 7.403565) with tilt (3.9491117e-13 4.122523e-08 -1.7700241e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048843 estimated absolute RMS force accuracy = 1.5516136e-05 estimated relative force accuracy = 1.077536e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.017592619 -11.94011 330656.73 258092.23 330890.09 0.014323375 5643.9277 -0.00083537194 -11.94011 330656.73 258092.23 330890.09 0.014323375 5643.9277 -0.00083537194 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21704 ave 21704 max 21704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21704 Ave neighs/atom = 1085.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0512274e-06 -4.8954384e-06 -5.0525579e-06) to (7.4054172 7.4035648 7.403565) with tilt (3.9491117e-13 4.122523e-08 -1.7700241e-12) triclinic box = (-5.0512274e-06 -4.8966632e-06 -5.0525579e-06) to (7.4054172 7.4054171 7.403565) with tilt (3.9491117e-13 4.122523e-08 -1.7700241e-12) triclinic box = (-5.0512274e-06 -4.8966632e-06 -5.053822e-06) to (7.4054172 7.4054171 7.4054172) with tilt (3.9491117e-13 4.122523e-08 -1.7700241e-12) triclinic box = (-5.0512274e-06 -4.8966632e-06 -5.053822e-06) to (7.4054172 7.4054171 7.4054172) with tilt (3.9500997e-13 4.122523e-08 -1.7700241e-12) triclinic box = (-5.0512274e-06 -4.8966632e-06 -5.053822e-06) to (7.4054172 7.4054171 7.4054172) with tilt (3.9500997e-13 4.1235544e-08 -1.7700241e-12) triclinic box = (-5.0512274e-06 -4.8966632e-06 -5.053822e-06) to (7.4054172 7.4054171 7.4054172) with tilt (3.9500997e-13 4.1235544e-08 -1.7704669e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048583 estimated absolute RMS force accuracy = 1.5515329e-05 estimated relative force accuracy = 1.0774799e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.012198972 -11.938908 329847.48 257391.09 330080.39 0.00068601014 5676.2181 0.0070634476 -11.938908 329847.48 257391.09 330080.39 0.00068601014 5676.2181 0.0070634476 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21664 ave 21664 max 21664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21664 Ave neighs/atom = 1083.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0524909e-06 -4.8966632e-06 -5.053822e-06) to (7.4072695 7.4054171 7.4054172) with tilt (3.9500997e-13 4.1235544e-08 -1.7704669e-12) triclinic box = (-5.0524909e-06 -4.897888e-06 -5.053822e-06) to (7.4072695 7.4072694 7.4054172) with tilt (3.9500997e-13 4.1235544e-08 -1.7704669e-12) triclinic box = (-5.0524909e-06 -4.897888e-06 -5.055086e-06) to (7.4072695 7.4072694 7.4072695) with tilt (3.9500997e-13 4.1235544e-08 -1.7704669e-12) triclinic box = (-5.0524909e-06 -4.897888e-06 -5.055086e-06) to (7.4072695 7.4072694 7.4072695) with tilt (3.9510878e-13 4.1235544e-08 -1.7704669e-12) triclinic box = (-5.0524909e-06 -4.897888e-06 -5.055086e-06) to (7.4072695 7.4072694 7.4072695) with tilt (3.9510878e-13 4.1245858e-08 -1.7704669e-12) triclinic box = (-5.0524909e-06 -4.897888e-06 -5.055086e-06) to (7.4072695 7.4072694 7.4072695) with tilt (3.9510878e-13 4.1245858e-08 -1.7709097e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048323 estimated absolute RMS force accuracy = 1.5514522e-05 estimated relative force accuracy = 1.0774239e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.0068262089 -11.937711 329040.09 256691.39 329272.21 0.0039225335 5707.914 -0.0028868003 -11.937711 329040.09 256691.39 329272.21 0.0039225335 5707.914 -0.0028868003 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21652 ave 21652 max 21652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21652 Ave neighs/atom = 1082.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0537543e-06 -4.897888e-06 -5.055086e-06) to (7.4091218 7.4072694 7.4072695) with tilt (3.9510878e-13 4.1245858e-08 -1.7709097e-12) triclinic box = (-5.0537543e-06 -4.8991128e-06 -5.055086e-06) to (7.4091218 7.4091216 7.4072695) with tilt (3.9510878e-13 4.1245858e-08 -1.7709097e-12) triclinic box = (-5.0537543e-06 -4.8991128e-06 -5.0563501e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9510878e-13 4.1245858e-08 -1.7709097e-12) triclinic box = (-5.0537543e-06 -4.8991128e-06 -5.0563501e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9520758e-13 4.1245858e-08 -1.7709097e-12) triclinic box = (-5.0537543e-06 -4.8991128e-06 -5.0563501e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9520758e-13 4.1256172e-08 -1.7709097e-12) triclinic box = (-5.0537543e-06 -4.8991128e-06 -5.0563501e-06) to (7.4091218 7.4091216 7.4091218) with tilt (3.9520758e-13 4.1256172e-08 -1.7713526e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048063 estimated absolute RMS force accuracy = 1.5513716e-05 estimated relative force accuracy = 1.077368e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.0023027846 -11.936513 328233.31 255992.87 328465.22 -0.0066615372 5739.7728 0.01069854 -11.936513 328233.31 255992.87 328465.22 -0.0066615372 5739.7728 0.01069854 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21642 ave 21642 max 21642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21642 Ave neighs/atom = 1082.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0550178e-06 -4.8991128e-06 -5.0563501e-06) to (7.4109741 7.4091216 7.4091218) with tilt (3.9520758e-13 4.1256172e-08 -1.7713526e-12) triclinic box = (-5.0550178e-06 -4.9003375e-06 -5.0563501e-06) to (7.4109741 7.4109739 7.4091218) with tilt (3.9520758e-13 4.1256172e-08 -1.7713526e-12) triclinic box = (-5.0550178e-06 -4.9003375e-06 -5.0576142e-06) to (7.4109741 7.4109739 7.4109741) with tilt (3.9520758e-13 4.1256172e-08 -1.7713526e-12) triclinic box = (-5.0550178e-06 -4.9003375e-06 -5.0576142e-06) to (7.4109741 7.4109739 7.4109741) with tilt (3.9530638e-13 4.1256172e-08 -1.7713526e-12) triclinic box = (-5.0550178e-06 -4.9003375e-06 -5.0576142e-06) to (7.4109741 7.4109739 7.4109741) with tilt (3.9530638e-13 4.1266486e-08 -1.7713526e-12) triclinic box = (-5.0550178e-06 -4.9003375e-06 -5.0576142e-06) to (7.4109741 7.4109739 7.4109741) with tilt (3.9530638e-13 4.1266486e-08 -1.7717954e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18047804 estimated absolute RMS force accuracy = 1.5512911e-05 estimated relative force accuracy = 1.077312e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.0053246481 -11.935307 327429.56 255296.54 327660.72 -0.0072692965 5771.5298 0.0048540261 -11.935307 327429.56 255296.54 327660.72 -0.0072692965 5771.5298 0.0048540261 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21616 ave 21616 max 21616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21616 Ave neighs/atom = 1080.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0562812e-06 -4.9003375e-06 -5.0576142e-06) to (7.4128264 7.4109739 7.4109741) with tilt (3.9530638e-13 4.1266486e-08 -1.7717954e-12) triclinic box = (-5.0562812e-06 -4.9015623e-06 -5.0576142e-06) to (7.4128264 7.4128262 7.4109741) with tilt (3.9530638e-13 4.1266486e-08 -1.7717954e-12) triclinic box = (-5.0562812e-06 -4.9015623e-06 -5.0588783e-06) to (7.4128264 7.4128262 7.4128264) with tilt (3.9530638e-13 4.1266486e-08 -1.7717954e-12) triclinic box = (-5.0562812e-06 -4.9015623e-06 -5.0588783e-06) to (7.4128264 7.4128262 7.4128264) with tilt (3.9540518e-13 4.1266486e-08 -1.7717954e-12) triclinic box = (-5.0562812e-06 -4.9015623e-06 -5.0588783e-06) to (7.4128264 7.4128262 7.4128264) with tilt (3.9540518e-13 4.12768e-08 -1.7717954e-12) triclinic box = (-5.0562812e-06 -4.9015623e-06 -5.0588783e-06) to (7.4128264 7.4128262 7.4128264) with tilt (3.9540518e-13 4.12768e-08 -1.7722382e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18047544 estimated absolute RMS force accuracy = 1.5512107e-05 estimated relative force accuracy = 1.0772562e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.010066386 -11.934102 326627.29 254601.97 326858.19 -0.00048305393 5804.5553 -0.0052888075 -11.934102 326627.29 254601.97 326858.19 -0.00048305393 5804.5553 -0.0052888075 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21608 ave 21608 max 21608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21608 Ave neighs/atom = 1080.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0575446e-06 -4.9015623e-06 -5.0588783e-06) to (7.4146786 7.4128262 7.4128264) with tilt (3.9540518e-13 4.12768e-08 -1.7722382e-12) triclinic box = (-5.0575446e-06 -4.9027871e-06 -5.0588783e-06) to (7.4146786 7.4146785 7.4128264) with tilt (3.9540518e-13 4.12768e-08 -1.7722382e-12) triclinic box = (-5.0575446e-06 -4.9027871e-06 -5.0601424e-06) to (7.4146786 7.4146785 7.4146786) with tilt (3.9540518e-13 4.12768e-08 -1.7722382e-12) triclinic box = (-5.0575446e-06 -4.9027871e-06 -5.0601424e-06) to (7.4146786 7.4146785 7.4146786) with tilt (3.9550398e-13 4.12768e-08 -1.7722382e-12) triclinic box = (-5.0575446e-06 -4.9027871e-06 -5.0601424e-06) to (7.4146786 7.4146785 7.4146786) with tilt (3.9550398e-13 4.1287114e-08 -1.7722382e-12) triclinic box = (-5.0575446e-06 -4.9027871e-06 -5.0601424e-06) to (7.4146786 7.4146785 7.4146786) with tilt (3.9550398e-13 4.1287114e-08 -1.7726811e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18047284 estimated absolute RMS force accuracy = 1.5511303e-05 estimated relative force accuracy = 1.0772004e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.01540175 -11.932895 325827.46 253908.75 326057.44 0.014652444 5836.2709 -0.008303338 -11.932895 325827.46 253908.75 326057.44 0.014652444 5836.2709 -0.008303338 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21600 ave 21600 max 21600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21600 Ave neighs/atom = 1080 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0588081e-06 -4.9027871e-06 -5.0601424e-06) to (7.4165309 7.4146785 7.4146786) with tilt (3.9550398e-13 4.1287114e-08 -1.7726811e-12) triclinic box = (-5.0588081e-06 -4.9040119e-06 -5.0601424e-06) to (7.4165309 7.4165308 7.4146786) with tilt (3.9550398e-13 4.1287114e-08 -1.7726811e-12) triclinic box = (-5.0588081e-06 -4.9040119e-06 -5.0614065e-06) to (7.4165309 7.4165308 7.4165309) with tilt (3.9550398e-13 4.1287114e-08 -1.7726811e-12) triclinic box = (-5.0588081e-06 -4.9040119e-06 -5.0614065e-06) to (7.4165309 7.4165308 7.4165309) with tilt (3.9560279e-13 4.1287114e-08 -1.7726811e-12) triclinic box = (-5.0588081e-06 -4.9040119e-06 -5.0614065e-06) to (7.4165309 7.4165308 7.4165309) with tilt (3.9560279e-13 4.1297428e-08 -1.7726811e-12) triclinic box = (-5.0588081e-06 -4.9040119e-06 -5.0614065e-06) to (7.4165309 7.4165308 7.4165309) with tilt (3.9560279e-13 4.1297428e-08 -1.7731239e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18047025 estimated absolute RMS force accuracy = 1.55105e-05 estimated relative force accuracy = 1.0771446e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.020732702 -11.931688 325028.79 253217.08 325258.45 0.0120227 5867.261 -0.014282919 -11.931688 325028.79 253217.08 325258.45 0.0120227 5867.261 -0.014282919 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21592 ave 21592 max 21592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21592 Ave neighs/atom = 1079.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0600715e-06 -4.9040119e-06 -5.0614065e-06) to (7.4183832 7.4165308 7.4165309) with tilt (3.9560279e-13 4.1297428e-08 -1.7731239e-12) triclinic box = (-5.0600715e-06 -4.9052366e-06 -5.0614065e-06) to (7.4183832 7.418383 7.4165309) with tilt (3.9560279e-13 4.1297428e-08 -1.7731239e-12) triclinic box = (-5.0600715e-06 -4.9052366e-06 -5.0626706e-06) to (7.4183832 7.418383 7.4183832) with tilt (3.9560279e-13 4.1297428e-08 -1.7731239e-12) triclinic box = (-5.0600715e-06 -4.9052366e-06 -5.0626706e-06) to (7.4183832 7.418383 7.4183832) with tilt (3.9570159e-13 4.1297428e-08 -1.7731239e-12) triclinic box = (-5.0600715e-06 -4.9052366e-06 -5.0626706e-06) to (7.4183832 7.418383 7.4183832) with tilt (3.9570159e-13 4.1307742e-08 -1.7731239e-12) triclinic box = (-5.0600715e-06 -4.9052366e-06 -5.0626706e-06) to (7.4183832 7.418383 7.4183832) with tilt (3.9570159e-13 4.1307742e-08 -1.7735668e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18046765 estimated absolute RMS force accuracy = 1.5509698e-05 estimated relative force accuracy = 1.0770889e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.026049746 -11.930475 324232.52 252527.52 324461.26 -0.0011407197 5899.0408 -0.0013863023 -11.930475 324232.52 252527.52 324461.26 -0.0011407197 5899.0408 -0.0013863023 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 1079.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.061335e-06 -4.9052366e-06 -5.0626706e-06) to (7.4202355 7.418383 7.4183832) with tilt (3.9570159e-13 4.1307742e-08 -1.7735668e-12) triclinic box = (-5.061335e-06 -4.9064614e-06 -5.0626706e-06) to (7.4202355 7.4202353 7.4183832) with tilt (3.9570159e-13 4.1307742e-08 -1.7735668e-12) triclinic box = (-5.061335e-06 -4.9064614e-06 -5.0639347e-06) to (7.4202355 7.4202353 7.4202355) with tilt (3.9570159e-13 4.1307742e-08 -1.7735668e-12) triclinic box = (-5.061335e-06 -4.9064614e-06 -5.0639347e-06) to (7.4202355 7.4202353 7.4202355) with tilt (3.9580039e-13 4.1307742e-08 -1.7735668e-12) triclinic box = (-5.061335e-06 -4.9064614e-06 -5.0639347e-06) to (7.4202355 7.4202353 7.4202355) with tilt (3.9580039e-13 4.1318056e-08 -1.7735668e-12) triclinic box = (-5.061335e-06 -4.9064614e-06 -5.0639347e-06) to (7.4202355 7.4202353 7.4202355) with tilt (3.9580039e-13 4.1318056e-08 -1.7740096e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18046506 estimated absolute RMS force accuracy = 1.5508896e-05 estimated relative force accuracy = 1.0770333e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.031340156 -11.929269 323436.47 251838.48 323664.62 0.00043619171 5930.4214 -0.0007077049 -11.929269 323436.47 251838.48 323664.62 0.00043619171 5930.4214 -0.0007077049 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21576 ave 21576 max 21576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21576 Ave neighs/atom = 1078.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0625984e-06 -4.9064614e-06 -5.0639347e-06) to (7.4220878 7.4202353 7.4202355) with tilt (3.9580039e-13 4.1318056e-08 -1.7740096e-12) triclinic box = (-5.0625984e-06 -4.9076862e-06 -5.0639347e-06) to (7.4220878 7.4220876 7.4202355) with tilt (3.9580039e-13 4.1318056e-08 -1.7740096e-12) triclinic box = (-5.0625984e-06 -4.9076862e-06 -5.0651987e-06) to (7.4220878 7.4220876 7.4220878) with tilt (3.9580039e-13 4.1318056e-08 -1.7740096e-12) triclinic box = (-5.0625984e-06 -4.9076862e-06 -5.0651987e-06) to (7.4220878 7.4220876 7.4220878) with tilt (3.9589919e-13 4.1318056e-08 -1.7740096e-12) triclinic box = (-5.0625984e-06 -4.9076862e-06 -5.0651987e-06) to (7.4220878 7.4220876 7.4220878) with tilt (3.9589919e-13 4.132837e-08 -1.7740096e-12) triclinic box = (-5.0625984e-06 -4.9076862e-06 -5.0651987e-06) to (7.4220878 7.4220876 7.4220878) with tilt (3.9589919e-13 4.132837e-08 -1.7744524e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18046247 estimated absolute RMS force accuracy = 1.5508096e-05 estimated relative force accuracy = 1.0769777e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.036625635 -11.928049 322642.3 251152.37 322870.84 0.0096158327 5961.4292 -0.0032718859 -11.928049 322642.3 251152.37 322870.84 0.0096158327 5961.4292 -0.0032718859 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 1077.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0638618e-06 -4.9076862e-06 -5.0651987e-06) to (7.42394 7.4220876 7.4220878) with tilt (3.9589919e-13 4.132837e-08 -1.7744524e-12) triclinic box = (-5.0638618e-06 -4.908911e-06 -5.0651987e-06) to (7.42394 7.4239399 7.4220878) with tilt (3.9589919e-13 4.132837e-08 -1.7744524e-12) triclinic box = (-5.0638618e-06 -4.908911e-06 -5.0664628e-06) to (7.42394 7.4239399 7.42394) with tilt (3.9589919e-13 4.132837e-08 -1.7744524e-12) triclinic box = (-5.0638618e-06 -4.908911e-06 -5.0664628e-06) to (7.42394 7.4239399 7.42394) with tilt (3.9599799e-13 4.132837e-08 -1.7744524e-12) triclinic box = (-5.0638618e-06 -4.908911e-06 -5.0664628e-06) to (7.42394 7.4239399 7.42394) with tilt (3.9599799e-13 4.1338684e-08 -1.7744524e-12) triclinic box = (-5.0638618e-06 -4.908911e-06 -5.0664628e-06) to (7.42394 7.4239399 7.42394) with tilt (3.9599799e-13 4.1338684e-08 -1.7748953e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18045987 estimated absolute RMS force accuracy = 1.5507296e-05 estimated relative force accuracy = 1.0769221e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.041900755 -11.926841 321851.04 250468.45 322079.74 -0.0018863098 5991.8356 0.0061726141 -11.926841 321851.04 250468.45 322079.74 -0.0018863098 5991.8356 0.0061726141 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 1075.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0651253e-06 -4.908911e-06 -5.0664628e-06) to (7.4257923 7.4239399 7.42394) with tilt (3.9599799e-13 4.1338684e-08 -1.7748953e-12) triclinic box = (-5.0651253e-06 -4.9101358e-06 -5.0664628e-06) to (7.4257923 7.4257922 7.42394) with tilt (3.9599799e-13 4.1338684e-08 -1.7748953e-12) triclinic box = (-5.0651253e-06 -4.9101358e-06 -5.0677269e-06) to (7.4257923 7.4257922 7.4257923) with tilt (3.9599799e-13 4.1338684e-08 -1.7748953e-12) triclinic box = (-5.0651253e-06 -4.9101358e-06 -5.0677269e-06) to (7.4257923 7.4257922 7.4257923) with tilt (3.960968e-13 4.1338684e-08 -1.7748953e-12) triclinic box = (-5.0651253e-06 -4.9101358e-06 -5.0677269e-06) to (7.4257923 7.4257922 7.4257923) with tilt (3.960968e-13 4.1348999e-08 -1.7748953e-12) triclinic box = (-5.0651253e-06 -4.9101358e-06 -5.0677269e-06) to (7.4257923 7.4257922 7.4257923) with tilt (3.960968e-13 4.1348999e-08 -1.7753381e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18045728 estimated absolute RMS force accuracy = 1.5506497e-05 estimated relative force accuracy = 1.0768666e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.047150667 -11.925617 321062.02 249785.42 321289.73 -0.0058797477 6022.8325 0.0019150617 -11.925617 321062.02 249785.42 321289.73 -0.0058797477 6022.8325 0.0019150617 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 1073.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0663887e-06 -4.9101358e-06 -5.0677269e-06) to (7.4276446 7.4257922 7.4257923) with tilt (3.960968e-13 4.1348999e-08 -1.7753381e-12) triclinic box = (-5.0663887e-06 -4.9113605e-06 -5.0677269e-06) to (7.4276446 7.4276444 7.4257923) with tilt (3.960968e-13 4.1348999e-08 -1.7753381e-12) triclinic box = (-5.0663887e-06 -4.9113605e-06 -5.068991e-06) to (7.4276446 7.4276444 7.4276446) with tilt (3.960968e-13 4.1348999e-08 -1.7753381e-12) triclinic box = (-5.0663887e-06 -4.9113605e-06 -5.068991e-06) to (7.4276446 7.4276444 7.4276446) with tilt (3.961956e-13 4.1348999e-08 -1.7753381e-12) triclinic box = (-5.0663887e-06 -4.9113605e-06 -5.068991e-06) to (7.4276446 7.4276444 7.4276446) with tilt (3.961956e-13 4.1359313e-08 -1.7753381e-12) triclinic box = (-5.0663887e-06 -4.9113605e-06 -5.068991e-06) to (7.4276446 7.4276444 7.4276446) with tilt (3.961956e-13 4.1359313e-08 -1.775781e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18045469 estimated absolute RMS force accuracy = 1.5505699e-05 estimated relative force accuracy = 1.0768112e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.052392509 -11.924396 320274.68 249104.83 320500.13 -0.0013969498 6053.9968 0.0037100963 -11.924396 320274.68 249104.83 320500.13 -0.0013969498 6053.9968 0.0037100963 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 1073.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0676521e-06 -4.9113605e-06 -5.068991e-06) to (7.4294969 7.4276444 7.4276446) with tilt (3.961956e-13 4.1359313e-08 -1.775781e-12) triclinic box = (-5.0676521e-06 -4.9125853e-06 -5.068991e-06) to (7.4294969 7.4294967 7.4276446) with tilt (3.961956e-13 4.1359313e-08 -1.775781e-12) triclinic box = (-5.0676521e-06 -4.9125853e-06 -5.0702551e-06) to (7.4294969 7.4294967 7.4294969) with tilt (3.961956e-13 4.1359313e-08 -1.775781e-12) triclinic box = (-5.0676521e-06 -4.9125853e-06 -5.0702551e-06) to (7.4294969 7.4294967 7.4294969) with tilt (3.962944e-13 4.1359313e-08 -1.775781e-12) triclinic box = (-5.0676521e-06 -4.9125853e-06 -5.0702551e-06) to (7.4294969 7.4294967 7.4294969) with tilt (3.962944e-13 4.1369627e-08 -1.775781e-12) triclinic box = (-5.0676521e-06 -4.9125853e-06 -5.0702551e-06) to (7.4294969 7.4294967 7.4294969) with tilt (3.962944e-13 4.1369627e-08 -1.7762238e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1804521 estimated absolute RMS force accuracy = 1.5504901e-05 estimated relative force accuracy = 1.0767558e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.057618916 -11.923187 319480.69 248411.79 319705.99 -0.0036582482 6084.8327 -0.0055986212 -11.923187 319480.69 248411.79 319705.99 -0.0036582482 6084.8327 -0.0055986212 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 1073.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0689156e-06 -4.9125853e-06 -5.0702551e-06) to (7.4313492 7.4294967 7.4294969) with tilt (3.962944e-13 4.1369627e-08 -1.7762238e-12) triclinic box = (-5.0689156e-06 -4.9138101e-06 -5.0702551e-06) to (7.4313492 7.431349 7.4294969) with tilt (3.962944e-13 4.1369627e-08 -1.7762238e-12) triclinic box = (-5.0689156e-06 -4.9138101e-06 -5.0715192e-06) to (7.4313492 7.431349 7.4313492) with tilt (3.962944e-13 4.1369627e-08 -1.7762238e-12) triclinic box = (-5.0689156e-06 -4.9138101e-06 -5.0715192e-06) to (7.4313492 7.431349 7.4313492) with tilt (3.963932e-13 4.1369627e-08 -1.7762238e-12) triclinic box = (-5.0689156e-06 -4.9138101e-06 -5.0715192e-06) to (7.4313492 7.431349 7.4313492) with tilt (3.963932e-13 4.1379941e-08 -1.7762238e-12) triclinic box = (-5.0689156e-06 -4.9138101e-06 -5.0715192e-06) to (7.4313492 7.431349 7.4313492) with tilt (3.963932e-13 4.1379941e-08 -1.7766666e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18044951 estimated absolute RMS force accuracy = 1.5504104e-05 estimated relative force accuracy = 1.0767004e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.062830797 -11.921961 318695.62 247733.19 318920.56 0.00044836279 6115.3334 -0.0056115841 -11.921961 318695.62 247733.19 318920.56 0.00044836279 6115.3334 -0.0056115841 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21456 ave 21456 max 21456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21456 Ave neighs/atom = 1072.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.070179e-06 -4.9138101e-06 -5.0715192e-06) to (7.4332014 7.431349 7.4313492) with tilt (3.963932e-13 4.1379941e-08 -1.7766666e-12) triclinic box = (-5.070179e-06 -4.9150349e-06 -5.0715192e-06) to (7.4332014 7.4332013 7.4313492) with tilt (3.963932e-13 4.1379941e-08 -1.7766666e-12) triclinic box = (-5.070179e-06 -4.9150349e-06 -5.0727833e-06) to (7.4332014 7.4332013 7.4332014) with tilt (3.963932e-13 4.1379941e-08 -1.7766666e-12) triclinic box = (-5.070179e-06 -4.9150349e-06 -5.0727833e-06) to (7.4332014 7.4332013 7.4332014) with tilt (3.96492e-13 4.1379941e-08 -1.7766666e-12) triclinic box = (-5.070179e-06 -4.9150349e-06 -5.0727833e-06) to (7.4332014 7.4332013 7.4332014) with tilt (3.96492e-13 4.1390255e-08 -1.7766666e-12) triclinic box = (-5.070179e-06 -4.9150349e-06 -5.0727833e-06) to (7.4332014 7.4332013 7.4332014) with tilt (3.96492e-13 4.1390255e-08 -1.7771095e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18044692 estimated absolute RMS force accuracy = 1.5503308e-05 estimated relative force accuracy = 1.0766452e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.068031905 -11.920741 317913 247057.29 318137.66 -0.0024232621 6145.4715 0.0070981718 -11.920741 317913 247057.29 318137.66 -0.0024232621 6145.4715 0.0070981718 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21448 ave 21448 max 21448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21448 Ave neighs/atom = 1072.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0714425e-06 -4.9150349e-06 -5.0727833e-06) to (7.4350537 7.4332013 7.4332014) with tilt (3.96492e-13 4.1390255e-08 -1.7771095e-12) triclinic box = (-5.0714425e-06 -4.9162596e-06 -5.0727833e-06) to (7.4350537 7.4350536 7.4332014) with tilt (3.96492e-13 4.1390255e-08 -1.7771095e-12) triclinic box = (-5.0714425e-06 -4.9162596e-06 -5.0740474e-06) to (7.4350537 7.4350536 7.4350537) with tilt (3.96492e-13 4.1390255e-08 -1.7771095e-12) triclinic box = (-5.0714425e-06 -4.9162596e-06 -5.0740474e-06) to (7.4350537 7.4350536 7.4350537) with tilt (3.9659081e-13 4.1390255e-08 -1.7771095e-12) triclinic box = (-5.0714425e-06 -4.9162596e-06 -5.0740474e-06) to (7.4350537 7.4350536 7.4350537) with tilt (3.9659081e-13 4.1400569e-08 -1.7771095e-12) triclinic box = (-5.0714425e-06 -4.9162596e-06 -5.0740474e-06) to (7.4350537 7.4350536 7.4350537) with tilt (3.9659081e-13 4.1400569e-08 -1.7775523e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18044433 estimated absolute RMS force accuracy = 1.5502513e-05 estimated relative force accuracy = 1.0765899e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.073211457 -11.91951 317131.67 246381.96 317355.76 0.0031522114 6175.8066 0.0051394246 -11.91951 317131.67 246381.96 317355.76 0.0031522114 6175.8066 0.0051394246 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21404 ave 21404 max 21404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21404 Ave neighs/atom = 1070.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0727059e-06 -4.9162596e-06 -5.0740474e-06) to (7.436906 7.4350536 7.4350537) with tilt (3.9659081e-13 4.1400569e-08 -1.7775523e-12) triclinic box = (-5.0727059e-06 -4.9174844e-06 -5.0740474e-06) to (7.436906 7.4369059 7.4350537) with tilt (3.9659081e-13 4.1400569e-08 -1.7775523e-12) triclinic box = (-5.0727059e-06 -4.9174844e-06 -5.0753114e-06) to (7.436906 7.4369059 7.436906) with tilt (3.9659081e-13 4.1400569e-08 -1.7775523e-12) triclinic box = (-5.0727059e-06 -4.9174844e-06 -5.0753114e-06) to (7.436906 7.4369059 7.436906) with tilt (3.9668961e-13 4.1400569e-08 -1.7775523e-12) triclinic box = (-5.0727059e-06 -4.9174844e-06 -5.0753114e-06) to (7.436906 7.4369059 7.436906) with tilt (3.9668961e-13 4.1410883e-08 -1.7775523e-12) triclinic box = (-5.0727059e-06 -4.9174844e-06 -5.0753114e-06) to (7.436906 7.4369059 7.436906) with tilt (3.9668961e-13 4.1410883e-08 -1.7779951e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18044174 estimated absolute RMS force accuracy = 1.5501718e-05 estimated relative force accuracy = 1.0765348e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.078384452 -11.918286 316351.33 245707.86 316574.87 0.0086010641 6206.0914 0.0054633068 -11.918286 316351.33 245707.86 316574.87 0.0086010641 6206.0914 0.0054633068 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21388 ave 21388 max 21388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21388 Ave neighs/atom = 1069.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0739693e-06 -4.9174844e-06 -5.0753114e-06) to (7.4387583 7.4369059 7.436906) with tilt (3.9668961e-13 4.1410883e-08 -1.7779951e-12) triclinic box = (-5.0739693e-06 -4.9187092e-06 -5.0753114e-06) to (7.4387583 7.4387581 7.436906) with tilt (3.9668961e-13 4.1410883e-08 -1.7779951e-12) triclinic box = (-5.0739693e-06 -4.9187092e-06 -5.0765755e-06) to (7.4387583 7.4387581 7.4387583) with tilt (3.9668961e-13 4.1410883e-08 -1.7779951e-12) triclinic box = (-5.0739693e-06 -4.9187092e-06 -5.0765755e-06) to (7.4387583 7.4387581 7.4387583) with tilt (3.9678841e-13 4.1410883e-08 -1.7779951e-12) triclinic box = (-5.0739693e-06 -4.9187092e-06 -5.0765755e-06) to (7.4387583 7.4387581 7.4387583) with tilt (3.9678841e-13 4.1421197e-08 -1.7779951e-12) triclinic box = (-5.0739693e-06 -4.9187092e-06 -5.0765755e-06) to (7.4387583 7.4387581 7.4387583) with tilt (3.9678841e-13 4.1421197e-08 -1.778438e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18043915 estimated absolute RMS force accuracy = 1.5500924e-05 estimated relative force accuracy = 1.0764796e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.083544475 -11.917053 315574.2 245035.68 315797.27 -0.0011711783 6236.2872 -0.01107282 -11.917053 315574.2 245035.68 315797.27 -0.0011711783 6236.2872 -0.01107282 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21372 ave 21372 max 21372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21372 Ave neighs/atom = 1068.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0752328e-06 -4.9187092e-06 -5.0765755e-06) to (7.4406106 7.4387581 7.4387583) with tilt (3.9678841e-13 4.1421197e-08 -1.778438e-12) triclinic box = (-5.0752328e-06 -4.919934e-06 -5.0765755e-06) to (7.4406106 7.4406104 7.4387583) with tilt (3.9678841e-13 4.1421197e-08 -1.778438e-12) triclinic box = (-5.0752328e-06 -4.919934e-06 -5.0778396e-06) to (7.4406106 7.4406104 7.4406106) with tilt (3.9678841e-13 4.1421197e-08 -1.778438e-12) triclinic box = (-5.0752328e-06 -4.919934e-06 -5.0778396e-06) to (7.4406106 7.4406104 7.4406106) with tilt (3.9688721e-13 4.1421197e-08 -1.778438e-12) triclinic box = (-5.0752328e-06 -4.919934e-06 -5.0778396e-06) to (7.4406106 7.4406104 7.4406106) with tilt (3.9688721e-13 4.1431511e-08 -1.778438e-12) triclinic box = (-5.0752328e-06 -4.919934e-06 -5.0778396e-06) to (7.4406106 7.4406104 7.4406106) with tilt (3.9688721e-13 4.1431511e-08 -1.7788808e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18043657 estimated absolute RMS force accuracy = 1.5500131e-05 estimated relative force accuracy = 1.0764245e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.088680968 -11.915824 314798.19 244364.96 315020.51 -0.0068477988 6266.9158 0.0041744426 -11.915824 314798.19 244364.96 315020.51 -0.0068477988 6266.9158 0.0041744426 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21348 ave 21348 max 21348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21348 Ave neighs/atom = 1067.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0764962e-06 -4.919934e-06 -5.0778396e-06) to (7.4424628 7.4406104 7.4406106) with tilt (3.9688721e-13 4.1431511e-08 -1.7788808e-12) triclinic box = (-5.0764962e-06 -4.9211588e-06 -5.0778396e-06) to (7.4424628 7.4424627 7.4406106) with tilt (3.9688721e-13 4.1431511e-08 -1.7788808e-12) triclinic box = (-5.0764962e-06 -4.9211588e-06 -5.0791037e-06) to (7.4424628 7.4424627 7.4424629) with tilt (3.9688721e-13 4.1431511e-08 -1.7788808e-12) triclinic box = (-5.0764962e-06 -4.9211588e-06 -5.0791037e-06) to (7.4424628 7.4424627 7.4424629) with tilt (3.9698601e-13 4.1431511e-08 -1.7788808e-12) triclinic box = (-5.0764962e-06 -4.9211588e-06 -5.0791037e-06) to (7.4424628 7.4424627 7.4424629) with tilt (3.9698601e-13 4.1441825e-08 -1.7788808e-12) triclinic box = (-5.0764962e-06 -4.9211588e-06 -5.0791037e-06) to (7.4424628 7.4424627 7.4424629) with tilt (3.9698601e-13 4.1441825e-08 -1.7793237e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18043398 estimated absolute RMS force accuracy = 1.5499339e-05 estimated relative force accuracy = 1.0763695e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.09380695 -11.914585 314023.09 243695.79 314245.41 0.0056162354 6296.7278 0.0021973814 -11.914585 314023.09 243695.79 314245.41 0.0056162354 6296.7278 0.0021973814 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21328 ave 21328 max 21328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21328 Ave neighs/atom = 1066.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0777597e-06 -4.9211588e-06 -5.0791037e-06) to (7.4443151 7.4424627 7.4424629) with tilt (3.9698601e-13 4.1441825e-08 -1.7793237e-12) triclinic box = (-5.0777597e-06 -4.9223835e-06 -5.0791037e-06) to (7.4443151 7.444315 7.4424629) with tilt (3.9698601e-13 4.1441825e-08 -1.7793237e-12) triclinic box = (-5.0777597e-06 -4.9223835e-06 -5.0803678e-06) to (7.4443151 7.444315 7.4443151) with tilt (3.9698601e-13 4.1441825e-08 -1.7793237e-12) triclinic box = (-5.0777597e-06 -4.9223835e-06 -5.0803678e-06) to (7.4443151 7.444315 7.4443151) with tilt (3.9708481e-13 4.1441825e-08 -1.7793237e-12) triclinic box = (-5.0777597e-06 -4.9223835e-06 -5.0803678e-06) to (7.4443151 7.444315 7.4443151) with tilt (3.9708481e-13 4.1452139e-08 -1.7793237e-12) triclinic box = (-5.0777597e-06 -4.9223835e-06 -5.0803678e-06) to (7.4443151 7.444315 7.4443151) with tilt (3.9708481e-13 4.1452139e-08 -1.7797665e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18043139 estimated absolute RMS force accuracy = 1.5498547e-05 estimated relative force accuracy = 1.0763146e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.098928885 -11.913349 313250.94 243028.38 313472.36 -0.0055429917 6326.4788 -0.0051370553 -11.913349 313250.94 243028.38 313472.36 -0.0055429917 6326.4788 -0.0051370553 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21328 ave 21328 max 21328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21328 Ave neighs/atom = 1066.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.0790231e-06 -4.9223835e-06 -5.0803678e-06) to (7.4461674 7.444315 7.4443151) with tilt (3.9708481e-13 4.1452139e-08 -1.7797665e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0803678e-06) to (7.4461674 7.4461673 7.4443151) with tilt (3.9708481e-13 4.1452139e-08 -1.7797665e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9708481e-13 4.1452139e-08 -1.7797665e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1452139e-08 -1.7797665e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1462453e-08 -1.7797665e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1462453e-08 -1.7802093e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042881 estimated absolute RMS force accuracy = 1.5497757e-05 estimated relative force accuracy = 1.0762596e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3434 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0.10402706 -11.91212 312479.71 242361.67 312700.33 -0.013679875 6356.5276 0.0055236581 -11.91212 312479.71 242361.67 312700.33 -0.013679875 6356.5276 0.0055236581 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21328 ave 21328 max 21328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21328 Ave neighs/atom = 1066.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 289180.57051577977836 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1462453e-08 -1.7802093e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1462453e-08 -1.7802093e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1462453e-08 -1.7802093e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1462453e-08 -1.7802093e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1462453e-08 -1.7802093e-12) triclinic box = (-5.0790231e-06 -4.9236083e-06 -5.0816319e-06) to (7.4461674 7.4461673 7.4461674) with tilt (3.9718362e-13 4.1462453e-08 -1.7802093e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042881 estimated absolute RMS force accuracy = 1.5497757e-05 estimated relative force accuracy = 1.0762596e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3434 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3434 0 -11.91212 312479.71 242361.67 312700.33 -0.013679874 6356.5276 0.0055236577 -11.91212 312479.71 242361.67 312700.33 -0.013679874 6356.5276 0.0055236577 3438 0 -11.91212 312479.56 242361.59 312700.19 0.016158553 6356.5324 -0.009306216 -11.91212 312479.56 242361.59 312700.19 0.016158553 6356.5324 -0.009306216 Loop time of 0.0485034 on 1 procs for 4 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.9121196178013 -11.9121199403796 -11.9121199403796 Force two-norm initial, final = 129.9162 129.91615 Force max component initial, final = 80.572963 80.572931 Final line search alpha, max atom move = 9.4689301e-12 7.6293945e-10 Iterations, force evaluations = 4 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041337 | 0.041337 | 0.041337 | 0.0 | 85.23 Bond | 1.7717e-05 | 1.7717e-05 | 1.7717e-05 | 0.0 | 0.04 Kspace | 0.00029633 | 0.00029633 | 0.00029633 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028348 | 0.0028348 | 0.0028348 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1179e-05 | 1.1179e-05 | 1.1179e-05 | 0.0 | 0.02 Other | | 0.004006 | | | 8.26 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21328 ave 21328 max 21328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21328 Ave neighs/atom = 1066.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042881 estimated absolute RMS force accuracy = 1.5497757e-05 estimated relative force accuracy = 1.0762596e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3438 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3438 0.10402688 -11.91212 312467.2 242361.59 312680.1 0.016093222 6355.9822 -0.0090504825 -11.91212 312467.2 242361.59 312680.1 0.016093222 6355.9822 -0.0090504825 3478 0.0022602231 -11.912433 316847.12 243438.3 317054.24 -0.0057034387 5738.5481 0.0063046733 -11.912433 316847.12 243438.3 317054.24 -0.0057034387 5738.5481 0.0063046733 Loop time of 0.0286391 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.9121199403795 -11.9124317042951 -11.9124328333585 Force two-norm initial, final = 0.43547722 0.0092953571 Force max component initial, final = 0.10402688 0.0022602231 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026417 | 0.026417 | 0.026417 | 0.0 | 92.24 Bond | 9.173e-06 | 9.173e-06 | 9.173e-06 | 0.0 | 0.03 Kspace | 0.00019353 | 0.00019353 | 0.00019353 | 0.0 | 0.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018522 | 0.0018522 | 0.0018522 | 0.0 | 6.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001668 | | | 0.58 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21328 ave 21328 max 21328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21328 Ave neighs/atom = 1066.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 85 =========================== Changing box ... triclinic box = (-5.1722512e-06 -5.0160794e-06 -5.2009324e-06) to (7.4089367 7.4461673 7.4461675) with tilt (3.9163861e-13 4.6312596e-08 -1.774525e-12) triclinic box = (-5.1722512e-06 -4.990999e-06 -5.2009324e-06) to (7.4089367 7.4089365 7.4461675) with tilt (3.9163861e-13 4.6312596e-08 -1.774525e-12) triclinic box = (-5.1722512e-06 -4.990999e-06 -5.1749278e-06) to (7.4089367 7.4089365 7.4089367) with tilt (3.9163861e-13 4.6312596e-08 -1.774525e-12) triclinic box = (-5.1722512e-06 -4.990999e-06 -5.1749278e-06) to (7.4089367 7.4089365 7.4089367) with tilt (3.8968041e-13 4.6312596e-08 -1.774525e-12) triclinic box = (-5.1722512e-06 -4.990999e-06 -5.1749278e-06) to (7.4089367 7.4089365 7.4089367) with tilt (3.8968041e-13 4.6081033e-08 -1.774525e-12) triclinic box = (-5.1722512e-06 -4.990999e-06 -5.1749278e-06) to (7.4089367 7.4089365 7.4089367) with tilt (3.8968041e-13 4.6081033e-08 -1.7656524e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18048089 estimated absolute RMS force accuracy = 1.5513797e-05 estimated relative force accuracy = 1.0773735e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.11169743 -11.93631 332864.66 257174.52 333081.79 -0.0073669605 5110.4806 0.0020643786 -11.93631 332864.66 257174.52 333081.79 -0.0073669605 5110.4806 0.0020643786 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21640 ave 21640 max 21640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21640 Ave neighs/atom = 1082 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1735508e-06 -4.990999e-06 -5.1749278e-06) to (7.4107982 7.4089365 7.4089367) with tilt (3.8968041e-13 4.6081033e-08 -1.7656524e-12) triclinic box = (-5.1735508e-06 -4.992253e-06 -5.1749278e-06) to (7.4107982 7.4107981 7.4089367) with tilt (3.8968041e-13 4.6081033e-08 -1.7656524e-12) triclinic box = (-5.1735508e-06 -4.992253e-06 -5.176228e-06) to (7.4107982 7.4107981 7.4107982) with tilt (3.8968041e-13 4.6081033e-08 -1.7656524e-12) triclinic box = (-5.1735508e-06 -4.992253e-06 -5.176228e-06) to (7.4107982 7.4107981 7.4107982) with tilt (3.8977832e-13 4.6081033e-08 -1.7656524e-12) triclinic box = (-5.1735508e-06 -4.992253e-06 -5.176228e-06) to (7.4107982 7.4107981 7.4107982) with tilt (3.8977832e-13 4.6092611e-08 -1.7656524e-12) triclinic box = (-5.1735508e-06 -4.992253e-06 -5.176228e-06) to (7.4107982 7.4107981 7.4107982) with tilt (3.8977832e-13 4.6092611e-08 -1.7660961e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18047828 estimated absolute RMS force accuracy = 1.5512987e-05 estimated relative force accuracy = 1.0773173e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.10605611 -11.935133 332047.31 256472.25 332264.55 -0.0026605631 5143.5017 0.0039789784 -11.935133 332047.31 256472.25 332264.55 -0.0026605631 5143.5017 0.0039789784 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21624 ave 21624 max 21624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21624 Ave neighs/atom = 1081.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1748503e-06 -4.992253e-06 -5.176228e-06) to (7.4126598 7.4107981 7.4107982) with tilt (3.8977832e-13 4.6092611e-08 -1.7660961e-12) triclinic box = (-5.1748503e-06 -4.993507e-06 -5.176228e-06) to (7.4126598 7.4126596 7.4107982) with tilt (3.8977832e-13 4.6092611e-08 -1.7660961e-12) triclinic box = (-5.1748503e-06 -4.993507e-06 -5.1775282e-06) to (7.4126598 7.4126596 7.4126598) with tilt (3.8977832e-13 4.6092611e-08 -1.7660961e-12) triclinic box = (-5.1748503e-06 -4.993507e-06 -5.1775282e-06) to (7.4126598 7.4126596 7.4126598) with tilt (3.8987623e-13 4.6092611e-08 -1.7660961e-12) triclinic box = (-5.1748503e-06 -4.993507e-06 -5.1775282e-06) to (7.4126598 7.4126596 7.4126598) with tilt (3.8987623e-13 4.610419e-08 -1.7660961e-12) triclinic box = (-5.1748503e-06 -4.993507e-06 -5.1775282e-06) to (7.4126598 7.4126596 7.4126598) with tilt (3.8987623e-13 4.610419e-08 -1.7665397e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18047567 estimated absolute RMS force accuracy = 1.5512179e-05 estimated relative force accuracy = 1.0772612e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.10042418 -11.933959 331232.21 255772.13 331448.42 -0.00058199978 5176.366 0.0022628381 -11.933959 331232.21 255772.13 331448.42 -0.00058199978 5176.366 0.0022628381 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21608 ave 21608 max 21608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21608 Ave neighs/atom = 1080.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1761499e-06 -4.993507e-06 -5.1775282e-06) to (7.4145213 7.4126596 7.4126598) with tilt (3.8987623e-13 4.610419e-08 -1.7665397e-12) triclinic box = (-5.1761499e-06 -4.9947611e-06 -5.1775282e-06) to (7.4145213 7.4145211 7.4126598) with tilt (3.8987623e-13 4.610419e-08 -1.7665397e-12) triclinic box = (-5.1761499e-06 -4.9947611e-06 -5.1788285e-06) to (7.4145213 7.4145211 7.4145213) with tilt (3.8987623e-13 4.610419e-08 -1.7665397e-12) triclinic box = (-5.1761499e-06 -4.9947611e-06 -5.1788285e-06) to (7.4145213 7.4145211 7.4145213) with tilt (3.8997414e-13 4.610419e-08 -1.7665397e-12) triclinic box = (-5.1761499e-06 -4.9947611e-06 -5.1788285e-06) to (7.4145213 7.4145211 7.4145213) with tilt (3.8997414e-13 4.6115768e-08 -1.7665397e-12) triclinic box = (-5.1761499e-06 -4.9947611e-06 -5.1788285e-06) to (7.4145213 7.4145211 7.4145213) with tilt (3.8997414e-13 4.6115768e-08 -1.7669833e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18047306 estimated absolute RMS force accuracy = 1.5511371e-05 estimated relative force accuracy = 1.0772051e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.094814067 -11.932773 330418.52 255073.86 330633.91 0.00014978473 5208.261 -0.0086416297 -11.932773 330418.52 255073.86 330633.91 0.00014978473 5208.261 -0.0086416297 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21608 ave 21608 max 21608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21608 Ave neighs/atom = 1080.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1774495e-06 -4.9947611e-06 -5.1788285e-06) to (7.4163829 7.4145211 7.4145213) with tilt (3.8997414e-13 4.6115768e-08 -1.7669833e-12) triclinic box = (-5.1774495e-06 -4.9960151e-06 -5.1788285e-06) to (7.4163829 7.4163827 7.4145213) with tilt (3.8997414e-13 4.6115768e-08 -1.7669833e-12) triclinic box = (-5.1774495e-06 -4.9960151e-06 -5.1801287e-06) to (7.4163829 7.4163827 7.4163829) with tilt (3.8997414e-13 4.6115768e-08 -1.7669833e-12) triclinic box = (-5.1774495e-06 -4.9960151e-06 -5.1801287e-06) to (7.4163829 7.4163827 7.4163829) with tilt (3.9007205e-13 4.6115768e-08 -1.7669833e-12) triclinic box = (-5.1774495e-06 -4.9960151e-06 -5.1801287e-06) to (7.4163829 7.4163827 7.4163829) with tilt (3.9007205e-13 4.6127346e-08 -1.7669833e-12) triclinic box = (-5.1774495e-06 -4.9960151e-06 -5.1801287e-06) to (7.4163829 7.4163827 7.4163829) with tilt (3.9007205e-13 4.6127346e-08 -1.7674269e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18047046 estimated absolute RMS force accuracy = 1.5510564e-05 estimated relative force accuracy = 1.0771491e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.089214399 -11.931597 329605.7 254376.62 329821.11 0.0013851562 5240.3398 -0.0043350669 -11.931597 329605.7 254376.62 329821.11 0.0013851562 5240.3398 -0.0043350669 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21592 ave 21592 max 21592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21592 Ave neighs/atom = 1079.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.178749e-06 -4.9960151e-06 -5.1801287e-06) to (7.4182444 7.4163827 7.4163829) with tilt (3.9007205e-13 4.6127346e-08 -1.7674269e-12) triclinic box = (-5.178749e-06 -4.9972691e-06 -5.1801287e-06) to (7.4182444 7.4182442 7.4163829) with tilt (3.9007205e-13 4.6127346e-08 -1.7674269e-12) triclinic box = (-5.178749e-06 -4.9972691e-06 -5.1814289e-06) to (7.4182444 7.4182442 7.4182444) with tilt (3.9007205e-13 4.6127346e-08 -1.7674269e-12) triclinic box = (-5.178749e-06 -4.9972691e-06 -5.1814289e-06) to (7.4182444 7.4182442 7.4182444) with tilt (3.9016996e-13 4.6127346e-08 -1.7674269e-12) triclinic box = (-5.178749e-06 -4.9972691e-06 -5.1814289e-06) to (7.4182444 7.4182442 7.4182444) with tilt (3.9016996e-13 4.6138924e-08 -1.7674269e-12) triclinic box = (-5.178749e-06 -4.9972691e-06 -5.1814289e-06) to (7.4182444 7.4182442 7.4182444) with tilt (3.9016996e-13 4.6138924e-08 -1.7678706e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18046785 estimated absolute RMS force accuracy = 1.5509758e-05 estimated relative force accuracy = 1.0770931e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.083633559 -11.930413 328795.9 253681.39 329010.88 -0.0023948212 5272.4935 -0.0016501365 -11.930413 328795.9 253681.39 329010.88 -0.0023948212 5272.4935 -0.0016501365 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 1079.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1800486e-06 -4.9972691e-06 -5.1814289e-06) to (7.4201059 7.4182442 7.4182444) with tilt (3.9016996e-13 4.6138924e-08 -1.7678706e-12) triclinic box = (-5.1800486e-06 -4.9985231e-06 -5.1814289e-06) to (7.4201059 7.4201058 7.4182444) with tilt (3.9016996e-13 4.6138924e-08 -1.7678706e-12) triclinic box = (-5.1800486e-06 -4.9985231e-06 -5.1827292e-06) to (7.4201059 7.4201058 7.4201059) with tilt (3.9016996e-13 4.6138924e-08 -1.7678706e-12) triclinic box = (-5.1800486e-06 -4.9985231e-06 -5.1827292e-06) to (7.4201059 7.4201058 7.4201059) with tilt (3.9026787e-13 4.6138924e-08 -1.7678706e-12) triclinic box = (-5.1800486e-06 -4.9985231e-06 -5.1827292e-06) to (7.4201059 7.4201058 7.4201059) with tilt (3.9026787e-13 4.6150502e-08 -1.7678706e-12) triclinic box = (-5.1800486e-06 -4.9985231e-06 -5.1827292e-06) to (7.4201059 7.4201058 7.4201059) with tilt (3.9026787e-13 4.6150502e-08 -1.7683142e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18046524 estimated absolute RMS force accuracy = 1.5508952e-05 estimated relative force accuracy = 1.0770371e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.078063007 -11.929224 327986.93 252987.95 328200.8 0.0022376492 5304.5798 0.0032533198 -11.929224 327986.93 252987.95 328200.8 0.0022376492 5304.5798 0.0032533198 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 1078.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1813481e-06 -4.9985231e-06 -5.1827292e-06) to (7.4219675 7.4201058 7.4201059) with tilt (3.9026787e-13 4.6150502e-08 -1.7683142e-12) triclinic box = (-5.1813481e-06 -4.9997771e-06 -5.1827292e-06) to (7.4219675 7.4219673 7.4201059) with tilt (3.9026787e-13 4.6150502e-08 -1.7683142e-12) triclinic box = (-5.1813481e-06 -4.9997771e-06 -5.1840294e-06) to (7.4219675 7.4219673 7.4219675) with tilt (3.9026787e-13 4.6150502e-08 -1.7683142e-12) triclinic box = (-5.1813481e-06 -4.9997771e-06 -5.1840294e-06) to (7.4219675 7.4219673 7.4219675) with tilt (3.9036578e-13 4.6150502e-08 -1.7683142e-12) triclinic box = (-5.1813481e-06 -4.9997771e-06 -5.1840294e-06) to (7.4219675 7.4219673 7.4219675) with tilt (3.9036578e-13 4.616208e-08 -1.7683142e-12) triclinic box = (-5.1813481e-06 -4.9997771e-06 -5.1840294e-06) to (7.4219675 7.4219673 7.4219675) with tilt (3.9036578e-13 4.616208e-08 -1.7687578e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18046263 estimated absolute RMS force accuracy = 1.5508148e-05 estimated relative force accuracy = 1.0769813e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.072511855 -11.928037 327179.65 252295.72 327393.67 -0.0034700377 5336.0693 0.0041551369 -11.928037 327179.65 252295.72 327393.67 -0.0034700377 5336.0693 0.0041551369 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 1076.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1826477e-06 -4.9997771e-06 -5.1840294e-06) to (7.423829 7.4219673 7.4219675) with tilt (3.9036578e-13 4.616208e-08 -1.7687578e-12) triclinic box = (-5.1826477e-06 -5.0010312e-06 -5.1840294e-06) to (7.423829 7.4238288 7.4219675) with tilt (3.9036578e-13 4.616208e-08 -1.7687578e-12) triclinic box = (-5.1826477e-06 -5.0010312e-06 -5.1853296e-06) to (7.423829 7.4238288 7.423829) with tilt (3.9036578e-13 4.616208e-08 -1.7687578e-12) triclinic box = (-5.1826477e-06 -5.0010312e-06 -5.1853296e-06) to (7.423829 7.4238288 7.423829) with tilt (3.9046369e-13 4.616208e-08 -1.7687578e-12) triclinic box = (-5.1826477e-06 -5.0010312e-06 -5.1853296e-06) to (7.423829 7.4238288 7.423829) with tilt (3.9046369e-13 4.6173658e-08 -1.7687578e-12) triclinic box = (-5.1826477e-06 -5.0010312e-06 -5.1853296e-06) to (7.423829 7.4238288 7.423829) with tilt (3.9046369e-13 4.6173658e-08 -1.7692015e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18046003 estimated absolute RMS force accuracy = 1.5507344e-05 estimated relative force accuracy = 1.0769254e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.066969839 -11.926848 326375.45 251607.02 326588.32 -0.00093883841 5367.4326 0.0062402228 -11.926848 326375.45 251607.02 326588.32 -0.00093883841 5367.4326 0.0062402228 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21488 ave 21488 max 21488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21488 Ave neighs/atom = 1074.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1839473e-06 -5.0010312e-06 -5.1853296e-06) to (7.4256906 7.4238288 7.423829) with tilt (3.9046369e-13 4.6173658e-08 -1.7692015e-12) triclinic box = (-5.1839473e-06 -5.0022852e-06 -5.1853296e-06) to (7.4256906 7.4256904 7.423829) with tilt (3.9046369e-13 4.6173658e-08 -1.7692015e-12) triclinic box = (-5.1839473e-06 -5.0022852e-06 -5.1866299e-06) to (7.4256906 7.4256904 7.4256906) with tilt (3.9046369e-13 4.6173658e-08 -1.7692015e-12) triclinic box = (-5.1839473e-06 -5.0022852e-06 -5.1866299e-06) to (7.4256906 7.4256904 7.4256906) with tilt (3.905616e-13 4.6173658e-08 -1.7692015e-12) triclinic box = (-5.1839473e-06 -5.0022852e-06 -5.1866299e-06) to (7.4256906 7.4256904 7.4256906) with tilt (3.905616e-13 4.6185237e-08 -1.7692015e-12) triclinic box = (-5.1839473e-06 -5.0022852e-06 -5.1866299e-06) to (7.4256906 7.4256904 7.4256906) with tilt (3.905616e-13 4.6185237e-08 -1.7696451e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18045742 estimated absolute RMS force accuracy = 1.5506541e-05 estimated relative force accuracy = 1.0768697e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.061449929 -11.925651 325572.54 250918.31 325784.78 -0.0039557181 5398.8384 0.0032131529 -11.925651 325572.54 250918.31 325784.78 -0.0039557181 5398.8384 0.0032131529 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 1073.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1852468e-06 -5.0022852e-06 -5.1866299e-06) to (7.4275521 7.4256904 7.4256906) with tilt (3.905616e-13 4.6185237e-08 -1.7696451e-12) triclinic box = (-5.1852468e-06 -5.0035392e-06 -5.1866299e-06) to (7.4275521 7.4275519 7.4256906) with tilt (3.905616e-13 4.6185237e-08 -1.7696451e-12) triclinic box = (-5.1852468e-06 -5.0035392e-06 -5.1879301e-06) to (7.4275521 7.4275519 7.4275521) with tilt (3.905616e-13 4.6185237e-08 -1.7696451e-12) triclinic box = (-5.1852468e-06 -5.0035392e-06 -5.1879301e-06) to (7.4275521 7.4275519 7.4275521) with tilt (3.9065951e-13 4.6185237e-08 -1.7696451e-12) triclinic box = (-5.1852468e-06 -5.0035392e-06 -5.1879301e-06) to (7.4275521 7.4275519 7.4275521) with tilt (3.9065951e-13 4.6196815e-08 -1.7696451e-12) triclinic box = (-5.1852468e-06 -5.0035392e-06 -5.1879301e-06) to (7.4275521 7.4275519 7.4275521) with tilt (3.9065951e-13 4.6196815e-08 -1.7700887e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18045482 estimated absolute RMS force accuracy = 1.5505738e-05 estimated relative force accuracy = 1.0768139e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.055937087 -11.924462 324770.26 250232.38 324984 -0.0041416589 5430.353 0.00076230005 -11.924462 324770.26 250232.38 324984 -0.0041416589 5430.353 0.00076230005 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 1073.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1865464e-06 -5.0035392e-06 -5.1879301e-06) to (7.4294137 7.4275519 7.4275521) with tilt (3.9065951e-13 4.6196815e-08 -1.7700887e-12) triclinic box = (-5.1865464e-06 -5.0047932e-06 -5.1879301e-06) to (7.4294137 7.4294135 7.4275521) with tilt (3.9065951e-13 4.6196815e-08 -1.7700887e-12) triclinic box = (-5.1865464e-06 -5.0047932e-06 -5.1892303e-06) to (7.4294137 7.4294135 7.4294137) with tilt (3.9065951e-13 4.6196815e-08 -1.7700887e-12) triclinic box = (-5.1865464e-06 -5.0047932e-06 -5.1892303e-06) to (7.4294137 7.4294135 7.4294137) with tilt (3.9075742e-13 4.6196815e-08 -1.7700887e-12) triclinic box = (-5.1865464e-06 -5.0047932e-06 -5.1892303e-06) to (7.4294137 7.4294135 7.4294137) with tilt (3.9075742e-13 4.6208393e-08 -1.7700887e-12) triclinic box = (-5.1865464e-06 -5.0047932e-06 -5.1892303e-06) to (7.4294137 7.4294135 7.4294137) with tilt (3.9075742e-13 4.6208393e-08 -1.7705324e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18045222 estimated absolute RMS force accuracy = 1.5504937e-05 estimated relative force accuracy = 1.0767583e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.050439711 -11.923281 323963.46 249533.97 324176.42 0.0032357859 5461.8492 0.0076356091 -11.923281 323963.46 249533.97 324176.42 0.0032357859 5461.8492 0.0076356091 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21468 ave 21468 max 21468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21468 Ave neighs/atom = 1073.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1878459e-06 -5.0047932e-06 -5.1892303e-06) to (7.4312752 7.4294135 7.4294137) with tilt (3.9075742e-13 4.6208393e-08 -1.7705324e-12) triclinic box = (-5.1878459e-06 -5.0060472e-06 -5.1892303e-06) to (7.4312752 7.431275 7.4294137) with tilt (3.9075742e-13 4.6208393e-08 -1.7705324e-12) triclinic box = (-5.1878459e-06 -5.0060472e-06 -5.1905306e-06) to (7.4312752 7.431275 7.4312752) with tilt (3.9075742e-13 4.6208393e-08 -1.7705324e-12) triclinic box = (-5.1878459e-06 -5.0060472e-06 -5.1905306e-06) to (7.4312752 7.431275 7.4312752) with tilt (3.9085533e-13 4.6208393e-08 -1.7705324e-12) triclinic box = (-5.1878459e-06 -5.0060472e-06 -5.1905306e-06) to (7.4312752 7.431275 7.4312752) with tilt (3.9085533e-13 4.6219971e-08 -1.7705324e-12) triclinic box = (-5.1878459e-06 -5.0060472e-06 -5.1905306e-06) to (7.4312752 7.431275 7.4312752) with tilt (3.9085533e-13 4.6219971e-08 -1.770976e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18044961 estimated absolute RMS force accuracy = 1.5504136e-05 estimated relative force accuracy = 1.0767027e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.044963647 -11.922077 323167.45 248850.78 323378.53 -0.0042396138 5492.6777 -0.00070011658 -11.922077 323167.45 248850.78 323378.53 -0.0042396138 5492.6777 -0.00070011658 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21452 ave 21452 max 21452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21452 Ave neighs/atom = 1072.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1891455e-06 -5.0060472e-06 -5.1905306e-06) to (7.4331367 7.431275 7.4312752) with tilt (3.9085533e-13 4.6219971e-08 -1.770976e-12) triclinic box = (-5.1891455e-06 -5.0073013e-06 -5.1905306e-06) to (7.4331367 7.4331366 7.4312752) with tilt (3.9085533e-13 4.6219971e-08 -1.770976e-12) triclinic box = (-5.1891455e-06 -5.0073013e-06 -5.1918308e-06) to (7.4331367 7.4331366 7.4331367) with tilt (3.9085533e-13 4.6219971e-08 -1.770976e-12) triclinic box = (-5.1891455e-06 -5.0073013e-06 -5.1918308e-06) to (7.4331367 7.4331366 7.4331367) with tilt (3.9095324e-13 4.6219971e-08 -1.770976e-12) triclinic box = (-5.1891455e-06 -5.0073013e-06 -5.1918308e-06) to (7.4331367 7.4331366 7.4331367) with tilt (3.9095324e-13 4.6231549e-08 -1.770976e-12) triclinic box = (-5.1891455e-06 -5.0073013e-06 -5.1918308e-06) to (7.4331367 7.4331366 7.4331367) with tilt (3.9095324e-13 4.6231549e-08 -1.7714196e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18044701 estimated absolute RMS force accuracy = 1.5503336e-05 estimated relative force accuracy = 1.0766471e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.039497323 -11.920881 322371.54 248169.82 322581.69 -0.010841535 5523.6127 0.0027212563 -11.920881 322371.54 248169.82 322581.69 -0.010841535 5523.6127 0.0027212563 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21436 ave 21436 max 21436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21436 Ave neighs/atom = 1071.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1904451e-06 -5.0073013e-06 -5.1918308e-06) to (7.4349983 7.4331366 7.4331367) with tilt (3.9095324e-13 4.6231549e-08 -1.7714196e-12) triclinic box = (-5.1904451e-06 -5.0085553e-06 -5.1918308e-06) to (7.4349983 7.4349981 7.4331367) with tilt (3.9095324e-13 4.6231549e-08 -1.7714196e-12) triclinic box = (-5.1904451e-06 -5.0085553e-06 -5.193131e-06) to (7.4349983 7.4349981 7.4349983) with tilt (3.9095324e-13 4.6231549e-08 -1.7714196e-12) triclinic box = (-5.1904451e-06 -5.0085553e-06 -5.193131e-06) to (7.4349983 7.4349981 7.4349983) with tilt (3.9105115e-13 4.6231549e-08 -1.7714196e-12) triclinic box = (-5.1904451e-06 -5.0085553e-06 -5.193131e-06) to (7.4349983 7.4349981 7.4349983) with tilt (3.9105115e-13 4.6243127e-08 -1.7714196e-12) triclinic box = (-5.1904451e-06 -5.0085553e-06 -5.193131e-06) to (7.4349983 7.4349981 7.4349983) with tilt (3.9105115e-13 4.6243127e-08 -1.7718633e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18044441 estimated absolute RMS force accuracy = 1.5502537e-05 estimated relative force accuracy = 1.0765916e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.034039463 -11.919682 321577.2 247488.89 321786.7 0.0014172751 5554.4199 -0.0046147322 -11.919682 321577.2 247488.89 321786.7 0.0014172751 5554.4199 -0.0046147322 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21404 ave 21404 max 21404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21404 Ave neighs/atom = 1070.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1917446e-06 -5.0085553e-06 -5.193131e-06) to (7.4368598 7.4349981 7.4349983) with tilt (3.9105115e-13 4.6243127e-08 -1.7718633e-12) triclinic box = (-5.1917446e-06 -5.0098093e-06 -5.193131e-06) to (7.4368598 7.4368596 7.4349983) with tilt (3.9105115e-13 4.6243127e-08 -1.7718633e-12) triclinic box = (-5.1917446e-06 -5.0098093e-06 -5.1944313e-06) to (7.4368598 7.4368596 7.4368598) with tilt (3.9105115e-13 4.6243127e-08 -1.7718633e-12) triclinic box = (-5.1917446e-06 -5.0098093e-06 -5.1944313e-06) to (7.4368598 7.4368596 7.4368598) with tilt (3.9114906e-13 4.6243127e-08 -1.7718633e-12) triclinic box = (-5.1917446e-06 -5.0098093e-06 -5.1944313e-06) to (7.4368598 7.4368596 7.4368598) with tilt (3.9114906e-13 4.6254706e-08 -1.7718633e-12) triclinic box = (-5.1917446e-06 -5.0098093e-06 -5.1944313e-06) to (7.4368598 7.4368596 7.4368598) with tilt (3.9114906e-13 4.6254706e-08 -1.7723069e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18044181 estimated absolute RMS force accuracy = 1.5501738e-05 estimated relative force accuracy = 1.0765361e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.028609912 -11.918472 320783.87 246809.93 320993.52 -0.0015962701 5585.4556 0.0010616038 -11.918472 320783.87 246809.93 320993.52 -0.0015962701 5585.4556 0.0010616038 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21396 ave 21396 max 21396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21396 Ave neighs/atom = 1069.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1930442e-06 -5.0098093e-06 -5.1944313e-06) to (7.4387214 7.4368596 7.4368598) with tilt (3.9114906e-13 4.6254706e-08 -1.7723069e-12) triclinic box = (-5.1930442e-06 -5.0110633e-06 -5.1944313e-06) to (7.4387214 7.4387212 7.4368598) with tilt (3.9114906e-13 4.6254706e-08 -1.7723069e-12) triclinic box = (-5.1930442e-06 -5.0110633e-06 -5.1957315e-06) to (7.4387214 7.4387212 7.4387214) with tilt (3.9114906e-13 4.6254706e-08 -1.7723069e-12) triclinic box = (-5.1930442e-06 -5.0110633e-06 -5.1957315e-06) to (7.4387214 7.4387212 7.4387214) with tilt (3.9124697e-13 4.6254706e-08 -1.7723069e-12) triclinic box = (-5.1930442e-06 -5.0110633e-06 -5.1957315e-06) to (7.4387214 7.4387212 7.4387214) with tilt (3.9124697e-13 4.6266284e-08 -1.7723069e-12) triclinic box = (-5.1930442e-06 -5.0110633e-06 -5.1957315e-06) to (7.4387214 7.4387212 7.4387214) with tilt (3.9124697e-13 4.6266284e-08 -1.7727505e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18043921 estimated absolute RMS force accuracy = 1.550094e-05 estimated relative force accuracy = 1.0764807e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.023189083 -11.917269 319992.79 246132.56 320202.2 -0.00037838893 5616.1439 0.00020328734 -11.917269 319992.79 246132.56 320202.2 -0.00037838893 5616.1439 0.00020328734 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 1067.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1943437e-06 -5.0110633e-06 -5.1957315e-06) to (7.4405829 7.4387212 7.4387214) with tilt (3.9124697e-13 4.6266284e-08 -1.7727505e-12) triclinic box = (-5.1943437e-06 -5.0123173e-06 -5.1957315e-06) to (7.4405829 7.4405827 7.4387214) with tilt (3.9124697e-13 4.6266284e-08 -1.7727505e-12) triclinic box = (-5.1943437e-06 -5.0123173e-06 -5.1970317e-06) to (7.4405829 7.4405827 7.4405829) with tilt (3.9124697e-13 4.6266284e-08 -1.7727505e-12) triclinic box = (-5.1943437e-06 -5.0123173e-06 -5.1970317e-06) to (7.4405829 7.4405827 7.4405829) with tilt (3.9134488e-13 4.6266284e-08 -1.7727505e-12) triclinic box = (-5.1943437e-06 -5.0123173e-06 -5.1970317e-06) to (7.4405829 7.4405827 7.4405829) with tilt (3.9134488e-13 4.6277862e-08 -1.7727505e-12) triclinic box = (-5.1943437e-06 -5.0123173e-06 -5.1970317e-06) to (7.4405829 7.4405827 7.4405829) with tilt (3.9134488e-13 4.6277862e-08 -1.7731942e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18043661 estimated absolute RMS force accuracy = 1.5500143e-05 estimated relative force accuracy = 1.0764254e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.01777544 -11.916063 319204.39 245456.8 319413.1 -0.001763833 5647.3196 -0.0012831035 -11.916063 319204.39 245456.8 319413.1 -0.001763833 5647.3196 -0.0012831035 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21328 ave 21328 max 21328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21328 Ave neighs/atom = 1066.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1956433e-06 -5.0123173e-06 -5.1970317e-06) to (7.4424444 7.4405827 7.4405829) with tilt (3.9134488e-13 4.6277862e-08 -1.7731942e-12) triclinic box = (-5.1956433e-06 -5.0135714e-06 -5.1970317e-06) to (7.4424444 7.4424443 7.4405829) with tilt (3.9134488e-13 4.6277862e-08 -1.7731942e-12) triclinic box = (-5.1956433e-06 -5.0135714e-06 -5.198332e-06) to (7.4424444 7.4424443 7.4424444) with tilt (3.9134488e-13 4.6277862e-08 -1.7731942e-12) triclinic box = (-5.1956433e-06 -5.0135714e-06 -5.198332e-06) to (7.4424444 7.4424443 7.4424444) with tilt (3.9144279e-13 4.6277862e-08 -1.7731942e-12) triclinic box = (-5.1956433e-06 -5.0135714e-06 -5.198332e-06) to (7.4424444 7.4424443 7.4424444) with tilt (3.9144279e-13 4.628944e-08 -1.7731942e-12) triclinic box = (-5.1956433e-06 -5.0135714e-06 -5.198332e-06) to (7.4424444 7.4424443 7.4424444) with tilt (3.9144279e-13 4.628944e-08 -1.7736378e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18043401 estimated absolute RMS force accuracy = 1.5499347e-05 estimated relative force accuracy = 1.0763701e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.012388258 -11.914856 318416.52 244782.22 318624.92 -0.0010798093 5677.8737 -0.00037778816 -11.914856 318416.52 244782.22 318624.92 -0.0010798093 5677.8737 -0.00037778816 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21328 ave 21328 max 21328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21328 Ave neighs/atom = 1066.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1969429e-06 -5.0135714e-06 -5.198332e-06) to (7.444306 7.4424443 7.4424444) with tilt (3.9144279e-13 4.628944e-08 -1.7736378e-12) triclinic box = (-5.1969429e-06 -5.0148254e-06 -5.198332e-06) to (7.444306 7.4443058 7.4424444) with tilt (3.9144279e-13 4.628944e-08 -1.7736378e-12) triclinic box = (-5.1969429e-06 -5.0148254e-06 -5.1996322e-06) to (7.444306 7.4443058 7.444306) with tilt (3.9144279e-13 4.628944e-08 -1.7736378e-12) triclinic box = (-5.1969429e-06 -5.0148254e-06 -5.1996322e-06) to (7.444306 7.4443058 7.444306) with tilt (3.915407e-13 4.628944e-08 -1.7736378e-12) triclinic box = (-5.1969429e-06 -5.0148254e-06 -5.1996322e-06) to (7.444306 7.4443058 7.444306) with tilt (3.915407e-13 4.6301018e-08 -1.7736378e-12) triclinic box = (-5.1969429e-06 -5.0148254e-06 -5.1996322e-06) to (7.444306 7.4443058 7.444306) with tilt (3.915407e-13 4.6301018e-08 -1.7740814e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18043141 estimated absolute RMS force accuracy = 1.5498551e-05 estimated relative force accuracy = 1.0763148e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.0070087695 -11.913647 317630.73 244109.58 317838.52 0.001409257 5708.2294 -0.00070482669 -11.913647 317630.73 244109.58 317838.52 0.001409257 5708.2294 -0.00070482669 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21320 ave 21320 max 21320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21320 Ave neighs/atom = 1066 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.1982424e-06 -5.0148254e-06 -5.1996322e-06) to (7.4461675 7.4443058 7.444306) with tilt (3.915407e-13 4.6301018e-08 -1.7740814e-12) triclinic box = (-5.1982424e-06 -5.0160794e-06 -5.1996322e-06) to (7.4461675 7.4461673 7.444306) with tilt (3.915407e-13 4.6301018e-08 -1.7740814e-12) triclinic box = (-5.1982424e-06 -5.0160794e-06 -5.2009324e-06) to (7.4461675 7.4461673 7.4461675) with tilt (3.915407e-13 4.6301018e-08 -1.7740814e-12) triclinic box = (-5.1982424e-06 -5.0160794e-06 -5.2009324e-06) to (7.4461675 7.4461673 7.4461675) with tilt (3.9163861e-13 4.6301018e-08 -1.7740814e-12) triclinic box = (-5.1982424e-06 -5.0160794e-06 -5.2009324e-06) to (7.4461675 7.4461673 7.4461675) with tilt (3.9163861e-13 4.6312596e-08 -1.7740814e-12) triclinic box = (-5.1982424e-06 -5.0160794e-06 -5.2009324e-06) to (7.4461675 7.4461673 7.4461675) with tilt (3.9163861e-13 4.6312596e-08 -1.774525e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042881 estimated absolute RMS force accuracy = 1.5497757e-05 estimated relative force accuracy = 1.0762596e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.0022602231 -11.912433 316847.12 243438.3 317054.24 -0.0057034376 5738.5481 0.006304673 -11.912433 316847.12 243438.3 317054.24 -0.0057034376 5738.5481 0.006304673 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 1065.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.199542e-06 -5.0160794e-06 -5.2009324e-06) to (7.4480291 7.4461673 7.4461675) with tilt (3.9163861e-13 4.6312596e-08 -1.774525e-12) triclinic box = (-5.199542e-06 -5.0173334e-06 -5.2009324e-06) to (7.4480291 7.4480289 7.4461675) with tilt (3.9163861e-13 4.6312596e-08 -1.774525e-12) triclinic box = (-5.199542e-06 -5.0173334e-06 -5.2022327e-06) to (7.4480291 7.4480289 7.4480291) with tilt (3.9163861e-13 4.6312596e-08 -1.774525e-12) triclinic box = (-5.199542e-06 -5.0173334e-06 -5.2022327e-06) to (7.4480291 7.4480289 7.4480291) with tilt (3.9173652e-13 4.6312596e-08 -1.774525e-12) triclinic box = (-5.199542e-06 -5.0173334e-06 -5.2022327e-06) to (7.4480291 7.4480289 7.4480291) with tilt (3.9173652e-13 4.6324174e-08 -1.774525e-12) triclinic box = (-5.199542e-06 -5.0173334e-06 -5.2022327e-06) to (7.4480291 7.4480289 7.4480291) with tilt (3.9173652e-13 4.6324174e-08 -1.7749687e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042621 estimated absolute RMS force accuracy = 1.5496963e-05 estimated relative force accuracy = 1.0762045e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.0056524587 -11.911219 316064.87 242768.89 316271.93 0.00028544993 5768.9552 0.0067485152 -11.911219 316064.87 242768.89 316271.93 0.00028544993 5768.9552 0.0067485152 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 1065.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2008415e-06 -5.0173334e-06 -5.2022327e-06) to (7.4498906 7.4480289 7.4480291) with tilt (3.9173652e-13 4.6324174e-08 -1.7749687e-12) triclinic box = (-5.2008415e-06 -5.0185874e-06 -5.2022327e-06) to (7.4498906 7.4498904 7.4480291) with tilt (3.9173652e-13 4.6324174e-08 -1.7749687e-12) triclinic box = (-5.2008415e-06 -5.0185874e-06 -5.2035329e-06) to (7.4498906 7.4498904 7.4498906) with tilt (3.9173652e-13 4.6324174e-08 -1.7749687e-12) triclinic box = (-5.2008415e-06 -5.0185874e-06 -5.2035329e-06) to (7.4498906 7.4498904 7.4498906) with tilt (3.9183443e-13 4.6324174e-08 -1.7749687e-12) triclinic box = (-5.2008415e-06 -5.0185874e-06 -5.2035329e-06) to (7.4498906 7.4498904 7.4498906) with tilt (3.9183443e-13 4.6335753e-08 -1.7749687e-12) triclinic box = (-5.2008415e-06 -5.0185874e-06 -5.2035329e-06) to (7.4498906 7.4498904 7.4498906) with tilt (3.9183443e-13 4.6335753e-08 -1.7754123e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042361 estimated absolute RMS force accuracy = 1.5496169e-05 estimated relative force accuracy = 1.0761494e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.010393019 -11.91001 315283.67 242100.03 315489.83 -0.00085415874 5798.9183 -0.00049011082 -11.91001 315283.67 242100.03 315489.83 -0.00085415874 5798.9183 -0.00049011082 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21304 ave 21304 max 21304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21304 Ave neighs/atom = 1065.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2021411e-06 -5.0185874e-06 -5.2035329e-06) to (7.4517522 7.4498904 7.4498906) with tilt (3.9183443e-13 4.6335753e-08 -1.7754123e-12) triclinic box = (-5.2021411e-06 -5.0198415e-06 -5.2035329e-06) to (7.4517522 7.451752 7.4498906) with tilt (3.9183443e-13 4.6335753e-08 -1.7754123e-12) triclinic box = (-5.2021411e-06 -5.0198415e-06 -5.2048331e-06) to (7.4517522 7.451752 7.4517522) with tilt (3.9183443e-13 4.6335753e-08 -1.7754123e-12) triclinic box = (-5.2021411e-06 -5.0198415e-06 -5.2048331e-06) to (7.4517522 7.451752 7.4517522) with tilt (3.9193234e-13 4.6335753e-08 -1.7754123e-12) triclinic box = (-5.2021411e-06 -5.0198415e-06 -5.2048331e-06) to (7.4517522 7.451752 7.4517522) with tilt (3.9193234e-13 4.6347331e-08 -1.7754123e-12) triclinic box = (-5.2021411e-06 -5.0198415e-06 -5.2048331e-06) to (7.4517522 7.451752 7.4517522) with tilt (3.9193234e-13 4.6347331e-08 -1.7758559e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042102 estimated absolute RMS force accuracy = 1.5495377e-05 estimated relative force accuracy = 1.0760944e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.015172995 -11.908779 314505.88 241434.58 314711.65 0.0026100721 5828.9917 0.0014646586 -11.908779 314505.88 241434.58 314711.65 0.0026100721 5828.9917 0.0014646586 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21288 ave 21288 max 21288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21288 Ave neighs/atom = 1064.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2034407e-06 -5.0198415e-06 -5.2048331e-06) to (7.4536137 7.451752 7.4517522) with tilt (3.9193234e-13 4.6347331e-08 -1.7758559e-12) triclinic box = (-5.2034407e-06 -5.0210955e-06 -5.2048331e-06) to (7.4536137 7.4536135 7.4517522) with tilt (3.9193234e-13 4.6347331e-08 -1.7758559e-12) triclinic box = (-5.2034407e-06 -5.0210955e-06 -5.2061334e-06) to (7.4536137 7.4536135 7.4536137) with tilt (3.9193234e-13 4.6347331e-08 -1.7758559e-12) triclinic box = (-5.2034407e-06 -5.0210955e-06 -5.2061334e-06) to (7.4536137 7.4536135 7.4536137) with tilt (3.9203024e-13 4.6347331e-08 -1.7758559e-12) triclinic box = (-5.2034407e-06 -5.0210955e-06 -5.2061334e-06) to (7.4536137 7.4536135 7.4536137) with tilt (3.9203024e-13 4.6358909e-08 -1.7758559e-12) triclinic box = (-5.2034407e-06 -5.0210955e-06 -5.2061334e-06) to (7.4536137 7.4536135 7.4536137) with tilt (3.9203024e-13 4.6358909e-08 -1.7762996e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18041842 estimated absolute RMS force accuracy = 1.5494585e-05 estimated relative force accuracy = 1.0760394e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.020497734 -11.907567 313728.58 240769.38 313933.91 0.0036814477 5858.9088 0.0027594382 -11.907567 313728.58 240769.38 313933.91 0.0036814477 5858.9088 0.0027594382 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2047402e-06 -5.0210955e-06 -5.2061334e-06) to (7.4554752 7.4536135 7.4536137) with tilt (3.9203024e-13 4.6358909e-08 -1.7762996e-12) triclinic box = (-5.2047402e-06 -5.0223495e-06 -5.2061334e-06) to (7.4554752 7.4554751 7.4536137) with tilt (3.9203024e-13 4.6358909e-08 -1.7762996e-12) triclinic box = (-5.2047402e-06 -5.0223495e-06 -5.2074336e-06) to (7.4554752 7.4554751 7.4554752) with tilt (3.9203024e-13 4.6358909e-08 -1.7762996e-12) triclinic box = (-5.2047402e-06 -5.0223495e-06 -5.2074336e-06) to (7.4554752 7.4554751 7.4554752) with tilt (3.9212815e-13 4.6358909e-08 -1.7762996e-12) triclinic box = (-5.2047402e-06 -5.0223495e-06 -5.2074336e-06) to (7.4554752 7.4554751 7.4554752) with tilt (3.9212815e-13 4.6370487e-08 -1.7762996e-12) triclinic box = (-5.2047402e-06 -5.0223495e-06 -5.2074336e-06) to (7.4554752 7.4554751 7.4554752) with tilt (3.9212815e-13 4.6370487e-08 -1.7767432e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18041583 estimated absolute RMS force accuracy = 1.5493794e-05 estimated relative force accuracy = 1.0759844e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.025815337 -11.906346 312953.26 240105.87 313158.23 0.0039801357 5888.6915 -0.006675309 -11.906346 312953.26 240105.87 313158.23 0.0039801357 5888.6915 -0.006675309 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2060398e-06 -5.0223495e-06 -5.2074336e-06) to (7.4573368 7.4554751 7.4554752) with tilt (3.9212815e-13 4.6370487e-08 -1.7767432e-12) triclinic box = (-5.2060398e-06 -5.0236035e-06 -5.2074336e-06) to (7.4573368 7.4573366 7.4554752) with tilt (3.9212815e-13 4.6370487e-08 -1.7767432e-12) triclinic box = (-5.2060398e-06 -5.0236035e-06 -5.2087338e-06) to (7.4573368 7.4573366 7.4573368) with tilt (3.9212815e-13 4.6370487e-08 -1.7767432e-12) triclinic box = (-5.2060398e-06 -5.0236035e-06 -5.2087338e-06) to (7.4573368 7.4573366 7.4573368) with tilt (3.9222606e-13 4.6370487e-08 -1.7767432e-12) triclinic box = (-5.2060398e-06 -5.0236035e-06 -5.2087338e-06) to (7.4573368 7.4573366 7.4573368) with tilt (3.9222606e-13 4.6382065e-08 -1.7767432e-12) triclinic box = (-5.2060398e-06 -5.0236035e-06 -5.2087338e-06) to (7.4573368 7.4573366 7.4573368) with tilt (3.9222606e-13 4.6382065e-08 -1.7771868e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18041323 estimated absolute RMS force accuracy = 1.5493004e-05 estimated relative force accuracy = 1.0759296e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.031114479 -11.905121 312179.72 239443.95 312384.01 -0.0011910892 5918.3804 -0.0013160238 -11.905121 312179.72 239443.95 312384.01 -0.0011910892 5918.3804 -0.0013160238 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2073393e-06 -5.0236035e-06 -5.2087338e-06) to (7.4591983 7.4573366 7.4573368) with tilt (3.9222606e-13 4.6382065e-08 -1.7771868e-12) triclinic box = (-5.2073393e-06 -5.0248575e-06 -5.2087338e-06) to (7.4591983 7.4591981 7.4573368) with tilt (3.9222606e-13 4.6382065e-08 -1.7771868e-12) triclinic box = (-5.2073393e-06 -5.0248575e-06 -5.2100341e-06) to (7.4591983 7.4591981 7.4591983) with tilt (3.9222606e-13 4.6382065e-08 -1.7771868e-12) triclinic box = (-5.2073393e-06 -5.0248575e-06 -5.2100341e-06) to (7.4591983 7.4591981 7.4591983) with tilt (3.9232397e-13 4.6382065e-08 -1.7771868e-12) triclinic box = (-5.2073393e-06 -5.0248575e-06 -5.2100341e-06) to (7.4591983 7.4591981 7.4591983) with tilt (3.9232397e-13 4.6393643e-08 -1.7771868e-12) triclinic box = (-5.2073393e-06 -5.0248575e-06 -5.2100341e-06) to (7.4591983 7.4591981 7.4591983) with tilt (3.9232397e-13 4.6393643e-08 -1.7776305e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18041064 estimated absolute RMS force accuracy = 1.5492214e-05 estimated relative force accuracy = 1.0758747e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.036403802 -11.903894 311408.25 238784.38 311612.09 0.00094590007 5947.993 0.00063509959 -11.903894 311408.25 238784.38 311612.09 0.00094590007 5947.993 0.00063509959 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2086389e-06 -5.0248575e-06 -5.2100341e-06) to (7.4610599 7.4591981 7.4591983) with tilt (3.9232397e-13 4.6393643e-08 -1.7776305e-12) triclinic box = (-5.2086389e-06 -5.0261116e-06 -5.2100341e-06) to (7.4610599 7.4610597 7.4591983) with tilt (3.9232397e-13 4.6393643e-08 -1.7776305e-12) triclinic box = (-5.2086389e-06 -5.0261116e-06 -5.2113343e-06) to (7.4610599 7.4610597 7.4610599) with tilt (3.9232397e-13 4.6393643e-08 -1.7776305e-12) triclinic box = (-5.2086389e-06 -5.0261116e-06 -5.2113343e-06) to (7.4610599 7.4610597 7.4610599) with tilt (3.9242188e-13 4.6393643e-08 -1.7776305e-12) triclinic box = (-5.2086389e-06 -5.0261116e-06 -5.2113343e-06) to (7.4610599 7.4610597 7.4610599) with tilt (3.9242188e-13 4.6405221e-08 -1.7776305e-12) triclinic box = (-5.2086389e-06 -5.0261116e-06 -5.2113343e-06) to (7.4610599 7.4610597 7.4610599) with tilt (3.9242188e-13 4.6405221e-08 -1.7780741e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18040804 estimated absolute RMS force accuracy = 1.5491425e-05 estimated relative force accuracy = 1.07582e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.041670976 -11.902671 310638.17 238125.47 310841.74 0.00022694948 5977.639 -0.0042825369 -11.902671 310638.17 238125.47 310841.74 0.00022694948 5977.639 -0.0042825369 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2099385e-06 -5.0261116e-06 -5.2113343e-06) to (7.4629214 7.4610597 7.4610599) with tilt (3.9242188e-13 4.6405221e-08 -1.7780741e-12) triclinic box = (-5.2099385e-06 -5.0273656e-06 -5.2113343e-06) to (7.4629214 7.4629212 7.4610599) with tilt (3.9242188e-13 4.6405221e-08 -1.7780741e-12) triclinic box = (-5.2099385e-06 -5.0273656e-06 -5.2126345e-06) to (7.4629214 7.4629212 7.4629214) with tilt (3.9242188e-13 4.6405221e-08 -1.7780741e-12) triclinic box = (-5.2099385e-06 -5.0273656e-06 -5.2126345e-06) to (7.4629214 7.4629212 7.4629214) with tilt (3.9251979e-13 4.6405221e-08 -1.7780741e-12) triclinic box = (-5.2099385e-06 -5.0273656e-06 -5.2126345e-06) to (7.4629214 7.4629212 7.4629214) with tilt (3.9251979e-13 4.64168e-08 -1.7780741e-12) triclinic box = (-5.2099385e-06 -5.0273656e-06 -5.2126345e-06) to (7.4629214 7.4629212 7.4629214) with tilt (3.9251979e-13 4.64168e-08 -1.7785177e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18040545 estimated absolute RMS force accuracy = 1.5490637e-05 estimated relative force accuracy = 1.0757652e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.04692898 -11.901443 309869.26 237468.15 310072.11 0.00049774707 6007.0037 -0.0036523099 -11.901443 309869.26 237468.15 310072.11 0.00049774707 6007.0037 -0.0036523099 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.211238e-06 -5.0273656e-06 -5.2126345e-06) to (7.4647829 7.4629212 7.4629214) with tilt (3.9251979e-13 4.64168e-08 -1.7785177e-12) triclinic box = (-5.211238e-06 -5.0286196e-06 -5.2126345e-06) to (7.4647829 7.4647828 7.4629214) with tilt (3.9251979e-13 4.64168e-08 -1.7785177e-12) triclinic box = (-5.211238e-06 -5.0286196e-06 -5.2139348e-06) to (7.4647829 7.4647828 7.4647829) with tilt (3.9251979e-13 4.64168e-08 -1.7785177e-12) triclinic box = (-5.211238e-06 -5.0286196e-06 -5.2139348e-06) to (7.4647829 7.4647828 7.4647829) with tilt (3.926177e-13 4.64168e-08 -1.7785177e-12) triclinic box = (-5.211238e-06 -5.0286196e-06 -5.2139348e-06) to (7.4647829 7.4647828 7.4647829) with tilt (3.926177e-13 4.6428378e-08 -1.7785177e-12) triclinic box = (-5.211238e-06 -5.0286196e-06 -5.2139348e-06) to (7.4647829 7.4647828 7.4647829) with tilt (3.926177e-13 4.6428378e-08 -1.7789614e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18040286 estimated absolute RMS force accuracy = 1.548985e-05 estimated relative force accuracy = 1.0757106e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.052174734 -11.900209 309102.71 236812.35 309305.24 0.00019326489 6036.3812 0.0061634152 -11.900209 309102.71 236812.35 309305.24 0.00019326489 6036.3812 0.0061634152 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21264 ave 21264 max 21264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21264 Ave neighs/atom = 1063.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2125376e-06 -5.0286196e-06 -5.2139348e-06) to (7.4666445 7.4647828 7.4647829) with tilt (3.926177e-13 4.6428378e-08 -1.7789614e-12) triclinic box = (-5.2125376e-06 -5.0298736e-06 -5.2139348e-06) to (7.4666445 7.4666443 7.4647829) with tilt (3.926177e-13 4.6428378e-08 -1.7789614e-12) triclinic box = (-5.2125376e-06 -5.0298736e-06 -5.215235e-06) to (7.4666445 7.4666443 7.4666445) with tilt (3.926177e-13 4.6428378e-08 -1.7789614e-12) triclinic box = (-5.2125376e-06 -5.0298736e-06 -5.215235e-06) to (7.4666445 7.4666443 7.4666445) with tilt (3.9271561e-13 4.6428378e-08 -1.7789614e-12) triclinic box = (-5.2125376e-06 -5.0298736e-06 -5.215235e-06) to (7.4666445 7.4666443 7.4666445) with tilt (3.9271561e-13 4.6439956e-08 -1.7789614e-12) triclinic box = (-5.2125376e-06 -5.0298736e-06 -5.215235e-06) to (7.4666445 7.4666443 7.4666445) with tilt (3.9271561e-13 4.6439956e-08 -1.779405e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18040027 estimated absolute RMS force accuracy = 1.5489064e-05 estimated relative force accuracy = 1.0756559e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.057405929 -11.89898 308339.09 236158.6 308539.67 -0.0019989105 6065.6722 -0.0020632197 -11.89898 308339.09 236158.6 308539.67 -0.0019989105 6065.6722 -0.0020632197 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21232 ave 21232 max 21232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21232 Ave neighs/atom = 1061.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2138372e-06 -5.0298736e-06 -5.215235e-06) to (7.468506 7.4666443 7.4666445) with tilt (3.9271561e-13 4.6439956e-08 -1.779405e-12) triclinic box = (-5.2138372e-06 -5.0311276e-06 -5.215235e-06) to (7.468506 7.4685058 7.4666445) with tilt (3.9271561e-13 4.6439956e-08 -1.779405e-12) triclinic box = (-5.2138372e-06 -5.0311276e-06 -5.2165352e-06) to (7.468506 7.4685058 7.468506) with tilt (3.9271561e-13 4.6439956e-08 -1.779405e-12) triclinic box = (-5.2138372e-06 -5.0311276e-06 -5.2165352e-06) to (7.468506 7.4685058 7.468506) with tilt (3.9281352e-13 4.6439956e-08 -1.779405e-12) triclinic box = (-5.2138372e-06 -5.0311276e-06 -5.2165352e-06) to (7.468506 7.4685058 7.468506) with tilt (3.9281352e-13 4.6451534e-08 -1.779405e-12) triclinic box = (-5.2138372e-06 -5.0311276e-06 -5.2165352e-06) to (7.468506 7.4685058 7.468506) with tilt (3.9281352e-13 4.6451534e-08 -1.7798486e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18039768 estimated absolute RMS force accuracy = 1.5488278e-05 estimated relative force accuracy = 1.0756014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.062614595 -11.897743 307576.58 235506.56 307777.12 -0.0042771098 6093.99 0.0012860058 -11.897743 307576.58 235506.56 307777.12 -0.0042771098 6093.99 0.0012860058 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21220 ave 21220 max 21220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21220 Ave neighs/atom = 1061 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2151367e-06 -5.0311276e-06 -5.2165352e-06) to (7.4703676 7.4685058 7.468506) with tilt (3.9281352e-13 4.6451534e-08 -1.7798486e-12) triclinic box = (-5.2151367e-06 -5.0323817e-06 -5.2165352e-06) to (7.4703676 7.4703674 7.468506) with tilt (3.9281352e-13 4.6451534e-08 -1.7798486e-12) triclinic box = (-5.2151367e-06 -5.0323817e-06 -5.2178355e-06) to (7.4703676 7.4703674 7.4703676) with tilt (3.9281352e-13 4.6451534e-08 -1.7798486e-12) triclinic box = (-5.2151367e-06 -5.0323817e-06 -5.2178355e-06) to (7.4703676 7.4703674 7.4703676) with tilt (3.9291143e-13 4.6451534e-08 -1.7798486e-12) triclinic box = (-5.2151367e-06 -5.0323817e-06 -5.2178355e-06) to (7.4703676 7.4703674 7.4703676) with tilt (3.9291143e-13 4.6463112e-08 -1.7798486e-12) triclinic box = (-5.2151367e-06 -5.0323817e-06 -5.2178355e-06) to (7.4703676 7.4703674 7.4703676) with tilt (3.9291143e-13 4.6463112e-08 -1.7802923e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18039509 estimated absolute RMS force accuracy = 1.5487493e-05 estimated relative force accuracy = 1.0755468e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.067820878 -11.896512 306813.62 234854.22 307014.8 -0.0012699594 6122.27 0.0018973264 -11.896512 306813.62 234854.22 307014.8 -0.0012699594 6122.27 0.0018973264 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21208 ave 21208 max 21208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21208 Ave neighs/atom = 1060.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2164363e-06 -5.0323817e-06 -5.2178355e-06) to (7.4722291 7.4703674 7.4703676) with tilt (3.9291143e-13 4.6463112e-08 -1.7802923e-12) triclinic box = (-5.2164363e-06 -5.0336357e-06 -5.2178355e-06) to (7.4722291 7.4722289 7.4703676) with tilt (3.9291143e-13 4.6463112e-08 -1.7802923e-12) triclinic box = (-5.2164363e-06 -5.0336357e-06 -5.2191357e-06) to (7.4722291 7.4722289 7.4722291) with tilt (3.9291143e-13 4.6463112e-08 -1.7802923e-12) triclinic box = (-5.2164363e-06 -5.0336357e-06 -5.2191357e-06) to (7.4722291 7.4722289 7.4722291) with tilt (3.9300934e-13 4.6463112e-08 -1.7802923e-12) triclinic box = (-5.2164363e-06 -5.0336357e-06 -5.2191357e-06) to (7.4722291 7.4722289 7.4722291) with tilt (3.9300934e-13 4.647469e-08 -1.7802923e-12) triclinic box = (-5.2164363e-06 -5.0336357e-06 -5.2191357e-06) to (7.4722291 7.4722289 7.4722291) with tilt (3.9300934e-13 4.647469e-08 -1.7807359e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1803925 estimated absolute RMS force accuracy = 1.5486708e-05 estimated relative force accuracy = 1.0754924e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.073012072 -11.895267 306054.42 234205.51 306254.86 -0.0086350434 6151.1323 0.0011715076 -11.895267 306054.42 234205.51 306254.86 -0.0086350434 6151.1323 0.0011715076 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21144 ave 21144 max 21144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21144 Ave neighs/atom = 1057.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2177358e-06 -5.0336357e-06 -5.2191357e-06) to (7.4740907 7.4722289 7.4722291) with tilt (3.9300934e-13 4.647469e-08 -1.7807359e-12) triclinic box = (-5.2177358e-06 -5.0348897e-06 -5.2191357e-06) to (7.4740907 7.4740905 7.4722291) with tilt (3.9300934e-13 4.647469e-08 -1.7807359e-12) triclinic box = (-5.2177358e-06 -5.0348897e-06 -5.2204359e-06) to (7.4740907 7.4740905 7.4740907) with tilt (3.9300934e-13 4.647469e-08 -1.7807359e-12) triclinic box = (-5.2177358e-06 -5.0348897e-06 -5.2204359e-06) to (7.4740907 7.4740905 7.4740907) with tilt (3.9310725e-13 4.647469e-08 -1.7807359e-12) triclinic box = (-5.2177358e-06 -5.0348897e-06 -5.2204359e-06) to (7.4740907 7.4740905 7.4740907) with tilt (3.9310725e-13 4.6486268e-08 -1.7807359e-12) triclinic box = (-5.2177358e-06 -5.0348897e-06 -5.2204359e-06) to (7.4740907 7.4740905 7.4740907) with tilt (3.9310725e-13 4.6486268e-08 -1.7811795e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18038991 estimated absolute RMS force accuracy = 1.5485925e-05 estimated relative force accuracy = 1.075438e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.078177799 -11.89403 305295.41 233557.5 305495.4 0.0039204519 6179.2518 0.00028737363 -11.89403 305295.41 233557.5 305495.4 0.0039204519 6179.2518 0.00028737363 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21132 ave 21132 max 21132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21132 Ave neighs/atom = 1056.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2190354e-06 -5.0348897e-06 -5.2204359e-06) to (7.4759522 7.4740905 7.4740907) with tilt (3.9310725e-13 4.6486268e-08 -1.7811795e-12) triclinic box = (-5.2190354e-06 -5.0361437e-06 -5.2204359e-06) to (7.4759522 7.475952 7.4740907) with tilt (3.9310725e-13 4.6486268e-08 -1.7811795e-12) triclinic box = (-5.2190354e-06 -5.0361437e-06 -5.2217362e-06) to (7.4759522 7.475952 7.4759522) with tilt (3.9310725e-13 4.6486268e-08 -1.7811795e-12) triclinic box = (-5.2190354e-06 -5.0361437e-06 -5.2217362e-06) to (7.4759522 7.475952 7.4759522) with tilt (3.9320516e-13 4.6486268e-08 -1.7811795e-12) triclinic box = (-5.2190354e-06 -5.0361437e-06 -5.2217362e-06) to (7.4759522 7.475952 7.4759522) with tilt (3.9320516e-13 4.6497847e-08 -1.7811795e-12) triclinic box = (-5.2190354e-06 -5.0361437e-06 -5.2217362e-06) to (7.4759522 7.475952 7.4759522) with tilt (3.9320516e-13 4.6497847e-08 -1.7816231e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18038732 estimated absolute RMS force accuracy = 1.5485142e-05 estimated relative force accuracy = 1.0753836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.083339737 -11.892794 304538.27 232910.66 304738.06 -0.00014100574 6207.9942 -0.00067609624 -11.892794 304538.27 232910.66 304738.06 -0.00014100574 6207.9942 -0.00067609624 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21092 ave 21092 max 21092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21092 Ave neighs/atom = 1054.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.220335e-06 -5.0361437e-06 -5.2217362e-06) to (7.4778137 7.475952 7.4759522) with tilt (3.9320516e-13 4.6497847e-08 -1.7816231e-12) triclinic box = (-5.220335e-06 -5.0373977e-06 -5.2217362e-06) to (7.4778137 7.4778136 7.4759522) with tilt (3.9320516e-13 4.6497847e-08 -1.7816231e-12) triclinic box = (-5.220335e-06 -5.0373977e-06 -5.2230364e-06) to (7.4778137 7.4778136 7.4778137) with tilt (3.9320516e-13 4.6497847e-08 -1.7816231e-12) triclinic box = (-5.220335e-06 -5.0373977e-06 -5.2230364e-06) to (7.4778137 7.4778136 7.4778137) with tilt (3.9330307e-13 4.6497847e-08 -1.7816231e-12) triclinic box = (-5.220335e-06 -5.0373977e-06 -5.2230364e-06) to (7.4778137 7.4778136 7.4778137) with tilt (3.9330307e-13 4.6509425e-08 -1.7816231e-12) triclinic box = (-5.220335e-06 -5.0373977e-06 -5.2230364e-06) to (7.4778137 7.4778136 7.4778137) with tilt (3.9330307e-13 4.6509425e-08 -1.7820668e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18038473 estimated absolute RMS force accuracy = 1.548436e-05 estimated relative force accuracy = 1.0753293e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.088486554 -11.891541 303784.02 232266.05 303983.13 0.0050589006 6236.2674 -0.0079864279 -11.891541 303784.02 232266.05 303983.13 0.0050589006 6236.2674 -0.0079864279 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21080 ave 21080 max 21080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21080 Ave neighs/atom = 1054 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2216345e-06 -5.0373977e-06 -5.2230364e-06) to (7.4796753 7.4778136 7.4778137) with tilt (3.9330307e-13 4.6509425e-08 -1.7820668e-12) triclinic box = (-5.2216345e-06 -5.0386518e-06 -5.2230364e-06) to (7.4796753 7.4796751 7.4778137) with tilt (3.9330307e-13 4.6509425e-08 -1.7820668e-12) triclinic box = (-5.2216345e-06 -5.0386518e-06 -5.2243366e-06) to (7.4796753 7.4796751 7.4796753) with tilt (3.9330307e-13 4.6509425e-08 -1.7820668e-12) triclinic box = (-5.2216345e-06 -5.0386518e-06 -5.2243366e-06) to (7.4796753 7.4796751 7.4796753) with tilt (3.9340098e-13 4.6509425e-08 -1.7820668e-12) triclinic box = (-5.2216345e-06 -5.0386518e-06 -5.2243366e-06) to (7.4796753 7.4796751 7.4796753) with tilt (3.9340098e-13 4.6521003e-08 -1.7820668e-12) triclinic box = (-5.2216345e-06 -5.0386518e-06 -5.2243366e-06) to (7.4796753 7.4796751 7.4796753) with tilt (3.9340098e-13 4.6521003e-08 -1.7825104e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18038214 estimated absolute RMS force accuracy = 1.5483579e-05 estimated relative force accuracy = 1.075275e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.093617548 -11.890299 303031 231622.68 303229.42 -6.4709137e-05 6265.0166 -0.002412768 -11.890299 303031 231622.68 303229.42 -6.4709137e-05 6265.0166 -0.002412768 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21072 ave 21072 max 21072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21072 Ave neighs/atom = 1053.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2229341e-06 -5.0386518e-06 -5.2243366e-06) to (7.4815368 7.4796751 7.4796753) with tilt (3.9340098e-13 4.6521003e-08 -1.7825104e-12) triclinic box = (-5.2229341e-06 -5.0399058e-06 -5.2243366e-06) to (7.4815368 7.4815366 7.4796753) with tilt (3.9340098e-13 4.6521003e-08 -1.7825104e-12) triclinic box = (-5.2229341e-06 -5.0399058e-06 -5.2256369e-06) to (7.4815368 7.4815366 7.4815368) with tilt (3.9340098e-13 4.6521003e-08 -1.7825104e-12) triclinic box = (-5.2229341e-06 -5.0399058e-06 -5.2256369e-06) to (7.4815368 7.4815366 7.4815368) with tilt (3.9349889e-13 4.6521003e-08 -1.7825104e-12) triclinic box = (-5.2229341e-06 -5.0399058e-06 -5.2256369e-06) to (7.4815368 7.4815366 7.4815368) with tilt (3.9349889e-13 4.6532581e-08 -1.7825104e-12) triclinic box = (-5.2229341e-06 -5.0399058e-06 -5.2256369e-06) to (7.4815368 7.4815366 7.4815368) with tilt (3.9349889e-13 4.6532581e-08 -1.782954e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037956 estimated absolute RMS force accuracy = 1.5482798e-05 estimated relative force accuracy = 1.0752208e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.098731238 -11.889053 302279.8 230981.14 302478.1 0.0056953721 6293.2298 0.003593166 -11.889053 302279.8 230981.14 302478.1 0.0056953721 6293.2298 0.003593166 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 1052.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2242336e-06 -5.0399058e-06 -5.2256369e-06) to (7.4833984 7.4815366 7.4815368) with tilt (3.9349889e-13 4.6532581e-08 -1.782954e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2256369e-06) to (7.4833984 7.4833982 7.4815368) with tilt (3.9349889e-13 4.6532581e-08 -1.782954e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.9349889e-13 4.6532581e-08 -1.782954e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6532581e-08 -1.782954e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6544159e-08 -1.782954e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6544159e-08 -1.7833977e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037697 estimated absolute RMS force accuracy = 1.5482018e-05 estimated relative force accuracy = 1.0751666e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0.10383713 -11.887807 301529.34 230340.46 301727.35 -0.001583988 6321.126 0.0014195521 -11.887807 301529.34 230340.46 301727.35 -0.001583988 6321.126 0.0014195521 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 1052.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 277865.71403578663012 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6544159e-08 -1.7833977e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6544159e-08 -1.7833977e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6544159e-08 -1.7833977e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6544159e-08 -1.7833977e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6544159e-08 -1.7833977e-12) triclinic box = (-5.2242336e-06 -5.0411598e-06 -5.2269371e-06) to (7.4833984 7.4833982 7.4833984) with tilt (3.935968e-13 4.6544159e-08 -1.7833977e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037697 estimated absolute RMS force accuracy = 1.5482018e-05 estimated relative force accuracy = 1.0751666e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3478 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3478 0 -11.887807 301529.34 230340.46 301727.35 -0.0015839878 6321.126 0.001419552 -11.887807 301529.34 230340.46 301727.35 -0.0015839878 6321.126 0.001419552 3480 0 -11.887807 301529.3 230340.3 301727.27 0.0020374255 6321.1844 -0.0062578181 -11.887807 301529.3 230340.3 301727.27 0.0020374255 6321.1844 -0.0062578181 Loop time of 0.0240917 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8878065989316 -11.8878073728192 -11.8878073728192 Force two-norm initial, final = 126.81056 126.81053 Force max component initial, final = 78.917709 78.917691 Final line search alpha, max atom move = 9.6675339e-12 7.6293945e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02054 | 0.02054 | 0.02054 | 0.0 | 85.26 Bond | 8.836e-06 | 8.836e-06 | 8.836e-06 | 0.0 | 0.04 Kspace | 0.00015313 | 0.00015313 | 0.00015313 | 0.0 | 0.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014139 | 0.0014139 | 0.0014139 | 0.0 | 5.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.757e-06 | 5.757e-06 | 5.757e-06 | 0.0 | 0.02 Other | | 0.00197 | | | 8.18 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 1052.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037697 estimated absolute RMS force accuracy = 1.5482018e-05 estimated relative force accuracy = 1.0751666e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3480 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3480 0.10383896 -11.887807 301517.08 230340.31 301708.28 0.0019751931 6321.0139 -0.0063531288 -11.887807 301517.08 230340.31 301708.28 0.0019751931 6321.0139 -0.0063531288 3521 0.0030502693 -11.888128 305798.67 231396.67 305984.35 0.0048197082 5655.5927 -0.0020976201 -11.888128 305798.67 231396.67 305984.35 0.0048197082 5655.5927 -0.0020976201 Loop time of 0.029131 on 1 procs for 41 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.8878073728191 -11.8881260322386 -11.8881284796254 Force two-norm initial, final = 0.43707669 0.0092745386 Force max component initial, final = 0.10383896 0.0030502693 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026855 | 0.026855 | 0.026855 | 0.0 | 92.19 Bond | 9.517e-06 | 9.517e-06 | 9.517e-06 | 0.0 | 0.03 Kspace | 0.00018533 | 0.00018533 | 0.00018533 | 0.0 | 0.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 6.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001719 | | | 0.59 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 1052.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 86 =========================== Changing box ... triclinic box = (-5.2889482e-06 -5.1109014e-06 -5.3182872e-06) to (7.4459815 7.4833983 7.4833985) with tilt (3.9259993e-13 5.037183e-08 -1.7825958e-12) triclinic box = (-5.2889482e-06 -5.0853469e-06 -5.3182872e-06) to (7.4459815 7.4459813 7.4833985) with tilt (3.9259993e-13 5.037183e-08 -1.7825958e-12) triclinic box = (-5.2889482e-06 -5.0853469e-06 -5.2916958e-06) to (7.4459815 7.4459813 7.4459815) with tilt (3.9259993e-13 5.037183e-08 -1.7825958e-12) triclinic box = (-5.2889482e-06 -5.0853469e-06 -5.2916958e-06) to (7.4459815 7.4459813 7.4459815) with tilt (3.9063693e-13 5.037183e-08 -1.7825958e-12) triclinic box = (-5.2889482e-06 -5.0853469e-06 -5.2916958e-06) to (7.4459815 7.4459813 7.4459815) with tilt (3.9063693e-13 5.0119971e-08 -1.7825958e-12) triclinic box = (-5.2889482e-06 -5.0853469e-06 -5.2916958e-06) to (7.4459815 7.4459813 7.4459815) with tilt (3.9063693e-13 5.0119971e-08 -1.7736828e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042907 estimated absolute RMS force accuracy = 1.5497836e-05 estimated relative force accuracy = 1.0762651e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.11122401 -11.912236 321374.94 244595.77 321569.55 -0.0035634963 5062.102 0.0024620684 -11.912236 321374.94 244595.77 321569.55 -0.0035634963 5062.102 0.0024620684 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21304 ave 21304 max 21304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21304 Ave neighs/atom = 1065.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2902771e-06 -5.0853469e-06 -5.2916958e-06) to (7.4478523 7.4459813 7.4459815) with tilt (3.9063693e-13 5.0119971e-08 -1.7736828e-12) triclinic box = (-5.2902771e-06 -5.0866246e-06 -5.2916958e-06) to (7.4478523 7.4478521 7.4459815) with tilt (3.9063693e-13 5.0119971e-08 -1.7736828e-12) triclinic box = (-5.2902771e-06 -5.0866246e-06 -5.2930254e-06) to (7.4478523 7.4478521 7.4478523) with tilt (3.9063693e-13 5.0119971e-08 -1.7736828e-12) triclinic box = (-5.2902771e-06 -5.0866246e-06 -5.2930254e-06) to (7.4478523 7.4478521 7.4478523) with tilt (3.9073508e-13 5.0119971e-08 -1.7736828e-12) triclinic box = (-5.2902771e-06 -5.0866246e-06 -5.2930254e-06) to (7.4478523 7.4478521 7.4478523) with tilt (3.9073508e-13 5.0132564e-08 -1.7736828e-12) triclinic box = (-5.2902771e-06 -5.0866246e-06 -5.2930254e-06) to (7.4478523 7.4478521 7.4478523) with tilt (3.9073508e-13 5.0132564e-08 -1.7741284e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042646 estimated absolute RMS force accuracy = 1.5497038e-05 estimated relative force accuracy = 1.0762097e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.10558966 -11.91105 320579.68 243920.96 320773.57 0.0055386381 5093.0091 -0.010164436 -11.91105 320579.68 243920.96 320773.57 0.0055386381 5093.0091 -0.010164436 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21288 ave 21288 max 21288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21288 Ave neighs/atom = 1064.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.291606e-06 -5.0866246e-06 -5.2930254e-06) to (7.4497232 7.4478521 7.4478523) with tilt (3.9073508e-13 5.0132564e-08 -1.7741284e-12) triclinic box = (-5.291606e-06 -5.0879024e-06 -5.2930254e-06) to (7.4497232 7.449723 7.4478523) with tilt (3.9073508e-13 5.0132564e-08 -1.7741284e-12) triclinic box = (-5.291606e-06 -5.0879024e-06 -5.294355e-06) to (7.4497232 7.449723 7.4497232) with tilt (3.9073508e-13 5.0132564e-08 -1.7741284e-12) triclinic box = (-5.291606e-06 -5.0879024e-06 -5.294355e-06) to (7.4497232 7.449723 7.4497232) with tilt (3.9083323e-13 5.0132564e-08 -1.7741284e-12) triclinic box = (-5.291606e-06 -5.0879024e-06 -5.294355e-06) to (7.4497232 7.449723 7.4497232) with tilt (3.9083323e-13 5.0145157e-08 -1.7741284e-12) triclinic box = (-5.291606e-06 -5.0879024e-06 -5.294355e-06) to (7.4497232 7.449723 7.4497232) with tilt (3.9083323e-13 5.0145157e-08 -1.7745741e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042385 estimated absolute RMS force accuracy = 1.5496241e-05 estimated relative force accuracy = 1.0761543e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.099956568 -11.909868 319784.91 243247.25 319978.8 -0.0043265388 5123.666 -0.0060271386 -11.909868 319784.91 243247.25 319978.8 -0.0043265388 5123.666 -0.0060271386 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2929349e-06 -5.0879024e-06 -5.294355e-06) to (7.451594 7.449723 7.4497232) with tilt (3.9083323e-13 5.0145157e-08 -1.7745741e-12) triclinic box = (-5.2929349e-06 -5.0891801e-06 -5.294355e-06) to (7.451594 7.4515938 7.4497232) with tilt (3.9083323e-13 5.0145157e-08 -1.7745741e-12) triclinic box = (-5.2929349e-06 -5.0891801e-06 -5.2956845e-06) to (7.451594 7.4515938 7.451594) with tilt (3.9083323e-13 5.0145157e-08 -1.7745741e-12) triclinic box = (-5.2929349e-06 -5.0891801e-06 -5.2956845e-06) to (7.451594 7.4515938 7.451594) with tilt (3.9093138e-13 5.0145157e-08 -1.7745741e-12) triclinic box = (-5.2929349e-06 -5.0891801e-06 -5.2956845e-06) to (7.451594 7.4515938 7.451594) with tilt (3.9093138e-13 5.015775e-08 -1.7745741e-12) triclinic box = (-5.2929349e-06 -5.0891801e-06 -5.2956845e-06) to (7.451594 7.4515938 7.451594) with tilt (3.9093138e-13 5.015775e-08 -1.7750197e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18042124 estimated absolute RMS force accuracy = 1.5495444e-05 estimated relative force accuracy = 1.076099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.094342049 -11.908663 318994.17 242576.14 319187.53 0.0034521471 5153.9571 -0.003295415 -11.908663 318994.17 242576.14 319187.53 0.0034521471 5153.9571 -0.003295415 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2942638e-06 -5.0891801e-06 -5.2956845e-06) to (7.4534649 7.4515938 7.451594) with tilt (3.9093138e-13 5.015775e-08 -1.7750197e-12) triclinic box = (-5.2942638e-06 -5.0904578e-06 -5.2956845e-06) to (7.4534649 7.4534647 7.451594) with tilt (3.9093138e-13 5.015775e-08 -1.7750197e-12) triclinic box = (-5.2942638e-06 -5.0904578e-06 -5.2970141e-06) to (7.4534649 7.4534647 7.4534649) with tilt (3.9093138e-13 5.015775e-08 -1.7750197e-12) triclinic box = (-5.2942638e-06 -5.0904578e-06 -5.2970141e-06) to (7.4534649 7.4534647 7.4534649) with tilt (3.9102953e-13 5.015775e-08 -1.7750197e-12) triclinic box = (-5.2942638e-06 -5.0904578e-06 -5.2970141e-06) to (7.4534649 7.4534647 7.4534649) with tilt (3.9102953e-13 5.0170343e-08 -1.7750197e-12) triclinic box = (-5.2942638e-06 -5.0904578e-06 -5.2970141e-06) to (7.4534649 7.4534647 7.4534649) with tilt (3.9102953e-13 5.0170343e-08 -1.7754654e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18041863 estimated absolute RMS force accuracy = 1.5494648e-05 estimated relative force accuracy = 1.0760438e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.088741917 -11.90748 318203.7 241905.64 318396.35 -0.0010452864 5184.5866 -0.0050084564 -11.90748 318203.7 241905.64 318396.35 -0.0010452864 5184.5866 -0.0050084564 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2955927e-06 -5.0904578e-06 -5.2970141e-06) to (7.4553357 7.4534647 7.4534649) with tilt (3.9102953e-13 5.0170343e-08 -1.7754654e-12) triclinic box = (-5.2955927e-06 -5.0917355e-06 -5.2970141e-06) to (7.4553357 7.4553355 7.4534649) with tilt (3.9102953e-13 5.0170343e-08 -1.7754654e-12) triclinic box = (-5.2955927e-06 -5.0917355e-06 -5.2983437e-06) to (7.4553357 7.4553355 7.4553357) with tilt (3.9102953e-13 5.0170343e-08 -1.7754654e-12) triclinic box = (-5.2955927e-06 -5.0917355e-06 -5.2983437e-06) to (7.4553357 7.4553355 7.4553357) with tilt (3.9112768e-13 5.0170343e-08 -1.7754654e-12) triclinic box = (-5.2955927e-06 -5.0917355e-06 -5.2983437e-06) to (7.4553357 7.4553355 7.4553357) with tilt (3.9112768e-13 5.0182936e-08 -1.7754654e-12) triclinic box = (-5.2955927e-06 -5.0917355e-06 -5.2983437e-06) to (7.4553357 7.4553355 7.4553357) with tilt (3.9112768e-13 5.0182936e-08 -1.775911e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18041602 estimated absolute RMS force accuracy = 1.5493853e-05 estimated relative force accuracy = 1.0759886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.083156856 -11.906282 317415.26 241237.63 317607.55 0.0016075718 5214.9774 -0.0042626662 -11.906282 317415.26 241237.63 317607.55 0.0016075718 5214.9774 -0.0042626662 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2969215e-06 -5.0917355e-06 -5.2983437e-06) to (7.4572066 7.4553355 7.4553357) with tilt (3.9112768e-13 5.0182936e-08 -1.775911e-12) triclinic box = (-5.2969215e-06 -5.0930133e-06 -5.2983437e-06) to (7.4572066 7.4572064 7.4553357) with tilt (3.9112768e-13 5.0182936e-08 -1.775911e-12) triclinic box = (-5.2969215e-06 -5.0930133e-06 -5.2996732e-06) to (7.4572066 7.4572064 7.4572066) with tilt (3.9112768e-13 5.0182936e-08 -1.775911e-12) triclinic box = (-5.2969215e-06 -5.0930133e-06 -5.2996732e-06) to (7.4572066 7.4572064 7.4572066) with tilt (3.9122583e-13 5.0182936e-08 -1.775911e-12) triclinic box = (-5.2969215e-06 -5.0930133e-06 -5.2996732e-06) to (7.4572066 7.4572064 7.4572066) with tilt (3.9122583e-13 5.0195529e-08 -1.775911e-12) triclinic box = (-5.2969215e-06 -5.0930133e-06 -5.2996732e-06) to (7.4572066 7.4572064 7.4572066) with tilt (3.9122583e-13 5.0195529e-08 -1.7763567e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18041341 estimated absolute RMS force accuracy = 1.5493059e-05 estimated relative force accuracy = 1.0759334e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.077587133 -11.905083 316628.58 240570.32 316820.47 -0.0057247626 5244.9907 -0.0033551279 -11.905083 316628.58 240570.32 316820.47 -0.0057247626 5244.9907 -0.0033551279 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2982504e-06 -5.0930133e-06 -5.2996732e-06) to (7.4590774 7.4572064 7.4572066) with tilt (3.9122583e-13 5.0195529e-08 -1.7763567e-12) triclinic box = (-5.2982504e-06 -5.094291e-06 -5.2996732e-06) to (7.4590774 7.4590772 7.4572066) with tilt (3.9122583e-13 5.0195529e-08 -1.7763567e-12) triclinic box = (-5.2982504e-06 -5.094291e-06 -5.3010028e-06) to (7.4590774 7.4590772 7.4590774) with tilt (3.9122583e-13 5.0195529e-08 -1.7763567e-12) triclinic box = (-5.2982504e-06 -5.094291e-06 -5.3010028e-06) to (7.4590774 7.4590772 7.4590774) with tilt (3.9132398e-13 5.0195529e-08 -1.7763567e-12) triclinic box = (-5.2982504e-06 -5.094291e-06 -5.3010028e-06) to (7.4590774 7.4590772 7.4590774) with tilt (3.9132398e-13 5.0208122e-08 -1.7763567e-12) triclinic box = (-5.2982504e-06 -5.094291e-06 -5.3010028e-06) to (7.4590774 7.4590772 7.4590774) with tilt (3.9132398e-13 5.0208122e-08 -1.7768023e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18041081 estimated absolute RMS force accuracy = 1.5492265e-05 estimated relative force accuracy = 1.0758783e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.072030806 -11.903884 315844.04 239905.07 316035.51 -0.0055035928 5275.1242 -0.0013596478 -11.903884 315844.04 239905.07 316035.51 -0.0055035928 5275.1242 -0.0013596478 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.2995793e-06 -5.094291e-06 -5.3010028e-06) to (7.4609483 7.4590772 7.4590774) with tilt (3.9132398e-13 5.0208122e-08 -1.7768023e-12) triclinic box = (-5.2995793e-06 -5.0955687e-06 -5.3010028e-06) to (7.4609483 7.4609481 7.4590774) with tilt (3.9132398e-13 5.0208122e-08 -1.7768023e-12) triclinic box = (-5.2995793e-06 -5.0955687e-06 -5.3023324e-06) to (7.4609483 7.4609481 7.4609483) with tilt (3.9132398e-13 5.0208122e-08 -1.7768023e-12) triclinic box = (-5.2995793e-06 -5.0955687e-06 -5.3023324e-06) to (7.4609483 7.4609481 7.4609483) with tilt (3.9142213e-13 5.0208122e-08 -1.7768023e-12) triclinic box = (-5.2995793e-06 -5.0955687e-06 -5.3023324e-06) to (7.4609483 7.4609481 7.4609483) with tilt (3.9142213e-13 5.0220715e-08 -1.7768023e-12) triclinic box = (-5.2995793e-06 -5.0955687e-06 -5.3023324e-06) to (7.4609483 7.4609481 7.4609483) with tilt (3.9142213e-13 5.0220715e-08 -1.777248e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1804082 estimated absolute RMS force accuracy = 1.5491473e-05 estimated relative force accuracy = 1.0758232e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.066491864 -11.902681 315061.08 239241.75 315251.79 0.0053128821 5305.3632 0.00041961325 -11.902681 315061.08 239241.75 315251.79 0.0053128821 5305.3632 0.00041961325 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3009082e-06 -5.0955687e-06 -5.3023324e-06) to (7.4628191 7.4609481 7.4609483) with tilt (3.9142213e-13 5.0220715e-08 -1.777248e-12) triclinic box = (-5.3009082e-06 -5.0968464e-06 -5.3023324e-06) to (7.4628191 7.4628189 7.4609483) with tilt (3.9142213e-13 5.0220715e-08 -1.777248e-12) triclinic box = (-5.3009082e-06 -5.0968464e-06 -5.303662e-06) to (7.4628191 7.4628189 7.4628191) with tilt (3.9142213e-13 5.0220715e-08 -1.777248e-12) triclinic box = (-5.3009082e-06 -5.0968464e-06 -5.303662e-06) to (7.4628191 7.4628189 7.4628191) with tilt (3.9152028e-13 5.0220715e-08 -1.777248e-12) triclinic box = (-5.3009082e-06 -5.0968464e-06 -5.303662e-06) to (7.4628191 7.4628189 7.4628191) with tilt (3.9152028e-13 5.0233308e-08 -1.777248e-12) triclinic box = (-5.3009082e-06 -5.0968464e-06 -5.303662e-06) to (7.4628191 7.4628189 7.4628191) with tilt (3.9152028e-13 5.0233308e-08 -1.7776936e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18040559 estimated absolute RMS force accuracy = 1.5490681e-05 estimated relative force accuracy = 1.0757682e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.060964845 -11.90148 314280.59 238579.57 314470 0.0037616614 5335.4619 0.00024525284 -11.90148 314280.59 238579.57 314470 0.0037616614 5335.4619 0.00024525284 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 1064 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3022371e-06 -5.0968464e-06 -5.303662e-06) to (7.46469 7.4628189 7.4628191) with tilt (3.9152028e-13 5.0233308e-08 -1.7776936e-12) triclinic box = (-5.3022371e-06 -5.0981242e-06 -5.303662e-06) to (7.46469 7.4646898 7.4628191) with tilt (3.9152028e-13 5.0233308e-08 -1.7776936e-12) triclinic box = (-5.3022371e-06 -5.0981242e-06 -5.3049915e-06) to (7.46469 7.4646898 7.46469) with tilt (3.9152028e-13 5.0233308e-08 -1.7776936e-12) triclinic box = (-5.3022371e-06 -5.0981242e-06 -5.3049915e-06) to (7.46469 7.4646898 7.46469) with tilt (3.9161843e-13 5.0233308e-08 -1.7776936e-12) triclinic box = (-5.3022371e-06 -5.0981242e-06 -5.3049915e-06) to (7.46469 7.4646898 7.46469) with tilt (3.9161843e-13 5.0245901e-08 -1.7776936e-12) triclinic box = (-5.3022371e-06 -5.0981242e-06 -5.3049915e-06) to (7.46469 7.4646898 7.46469) with tilt (3.9161843e-13 5.0245901e-08 -1.7781393e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18040299 estimated absolute RMS force accuracy = 1.5489889e-05 estimated relative force accuracy = 1.0757133e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.055454646 -11.900276 313500.85 237918.64 313690.01 -0.0067663995 5365.2541 0.00031207762 -11.900276 313500.85 237918.64 313690.01 -0.0067663995 5365.2541 0.00031207762 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21264 ave 21264 max 21264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21264 Ave neighs/atom = 1063.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3035659e-06 -5.0981242e-06 -5.3049915e-06) to (7.4665608 7.4646898 7.46469) with tilt (3.9161843e-13 5.0245901e-08 -1.7781393e-12) triclinic box = (-5.3035659e-06 -5.0994019e-06 -5.3049915e-06) to (7.4665608 7.4665606 7.46469) with tilt (3.9161843e-13 5.0245901e-08 -1.7781393e-12) triclinic box = (-5.3035659e-06 -5.0994019e-06 -5.3063211e-06) to (7.4665608 7.4665606 7.4665608) with tilt (3.9161843e-13 5.0245901e-08 -1.7781393e-12) triclinic box = (-5.3035659e-06 -5.0994019e-06 -5.3063211e-06) to (7.4665608 7.4665606 7.4665608) with tilt (3.9171658e-13 5.0245901e-08 -1.7781393e-12) triclinic box = (-5.3035659e-06 -5.0994019e-06 -5.3063211e-06) to (7.4665608 7.4665606 7.4665608) with tilt (3.9171658e-13 5.0258494e-08 -1.7781393e-12) triclinic box = (-5.3035659e-06 -5.0994019e-06 -5.3063211e-06) to (7.4665608 7.4665606 7.4665608) with tilt (3.9171658e-13 5.0258494e-08 -1.7785849e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18040038 estimated absolute RMS force accuracy = 1.5489099e-05 estimated relative force accuracy = 1.0756584e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.049952648 -11.899069 312722.99 237259.65 312912.61 -0.0010787052 5395.2988 0.0056271282 -11.899069 312722.99 237259.65 312912.61 -0.0010787052 5395.2988 0.0056271282 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21240 ave 21240 max 21240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21240 Ave neighs/atom = 1062 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3048948e-06 -5.0994019e-06 -5.3063211e-06) to (7.4684317 7.4665606 7.4665608) with tilt (3.9171658e-13 5.0258494e-08 -1.7785849e-12) triclinic box = (-5.3048948e-06 -5.1006796e-06 -5.3063211e-06) to (7.4684317 7.4684315 7.4665608) with tilt (3.9171658e-13 5.0258494e-08 -1.7785849e-12) triclinic box = (-5.3048948e-06 -5.1006796e-06 -5.3076507e-06) to (7.4684317 7.4684315 7.4684317) with tilt (3.9171658e-13 5.0258494e-08 -1.7785849e-12) triclinic box = (-5.3048948e-06 -5.1006796e-06 -5.3076507e-06) to (7.4684317 7.4684315 7.4684317) with tilt (3.9181473e-13 5.0258494e-08 -1.7785849e-12) triclinic box = (-5.3048948e-06 -5.1006796e-06 -5.3076507e-06) to (7.4684317 7.4684315 7.4684317) with tilt (3.9181473e-13 5.0271087e-08 -1.7785849e-12) triclinic box = (-5.3048948e-06 -5.1006796e-06 -5.3076507e-06) to (7.4684317 7.4684315 7.4684317) with tilt (3.9181473e-13 5.0271087e-08 -1.7790306e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18039778 estimated absolute RMS force accuracy = 1.5488309e-05 estimated relative force accuracy = 1.0756035e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.044479185 -11.897858 311946.48 236602.55 312136.51 0.0095405012 5424.0211 -0.009009254 -11.897858 311946.48 236602.55 312136.51 0.0095405012 5424.0211 -0.009009254 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 1060.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3062237e-06 -5.1006796e-06 -5.3076507e-06) to (7.4703025 7.4684315 7.4684317) with tilt (3.9181473e-13 5.0271087e-08 -1.7790306e-12) triclinic box = (-5.3062237e-06 -5.1019573e-06 -5.3076507e-06) to (7.4703025 7.4703023 7.4684317) with tilt (3.9181473e-13 5.0271087e-08 -1.7790306e-12) triclinic box = (-5.3062237e-06 -5.1019573e-06 -5.3089802e-06) to (7.4703025 7.4703023 7.4703025) with tilt (3.9181473e-13 5.0271087e-08 -1.7790306e-12) triclinic box = (-5.3062237e-06 -5.1019573e-06 -5.3089802e-06) to (7.4703025 7.4703023 7.4703025) with tilt (3.9191288e-13 5.0271087e-08 -1.7790306e-12) triclinic box = (-5.3062237e-06 -5.1019573e-06 -5.3089802e-06) to (7.4703025 7.4703023 7.4703025) with tilt (3.9191288e-13 5.028368e-08 -1.7790306e-12) triclinic box = (-5.3062237e-06 -5.1019573e-06 -5.3089802e-06) to (7.4703025 7.4703023 7.4703025) with tilt (3.9191288e-13 5.028368e-08 -1.7794762e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18039518 estimated absolute RMS force accuracy = 1.548752e-05 estimated relative force accuracy = 1.0755487e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.039006725 -11.896654 311172.35 235946.42 311361.07 -0.0080594471 5452.6715 0.00891975 -11.896654 311172.35 235946.42 311361.07 -0.0080594471 5452.6715 0.00891975 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21204 ave 21204 max 21204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21204 Ave neighs/atom = 1060.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3075526e-06 -5.1019573e-06 -5.3089802e-06) to (7.4721734 7.4703023 7.4703025) with tilt (3.9191288e-13 5.028368e-08 -1.7794762e-12) triclinic box = (-5.3075526e-06 -5.1032351e-06 -5.3089802e-06) to (7.4721734 7.4721732 7.4703025) with tilt (3.9191288e-13 5.028368e-08 -1.7794762e-12) triclinic box = (-5.3075526e-06 -5.1032351e-06 -5.3103098e-06) to (7.4721734 7.4721732 7.4721734) with tilt (3.9191288e-13 5.028368e-08 -1.7794762e-12) triclinic box = (-5.3075526e-06 -5.1032351e-06 -5.3103098e-06) to (7.4721734 7.4721732 7.4721734) with tilt (3.9201103e-13 5.028368e-08 -1.7794762e-12) triclinic box = (-5.3075526e-06 -5.1032351e-06 -5.3103098e-06) to (7.4721734 7.4721732 7.4721734) with tilt (3.9201103e-13 5.0296273e-08 -1.7794762e-12) triclinic box = (-5.3075526e-06 -5.1032351e-06 -5.3103098e-06) to (7.4721734 7.4721732 7.4721734) with tilt (3.9201103e-13 5.0296273e-08 -1.7799219e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18039257 estimated absolute RMS force accuracy = 1.5486732e-05 estimated relative force accuracy = 1.075494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.033557671 -11.895434 310399.64 235292.15 310588.11 -0.00090400529 5481.5915 0.004824848 -11.895434 310399.64 235292.15 310588.11 -0.00090400529 5481.5915 0.004824848 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21148 ave 21148 max 21148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21148 Ave neighs/atom = 1057.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3088815e-06 -5.1032351e-06 -5.3103098e-06) to (7.4740442 7.4721732 7.4721734) with tilt (3.9201103e-13 5.0296273e-08 -1.7799219e-12) triclinic box = (-5.3088815e-06 -5.1045128e-06 -5.3103098e-06) to (7.4740442 7.474044 7.4721734) with tilt (3.9201103e-13 5.0296273e-08 -1.7799219e-12) triclinic box = (-5.3088815e-06 -5.1045128e-06 -5.3116394e-06) to (7.4740442 7.474044 7.4740442) with tilt (3.9201103e-13 5.0296273e-08 -1.7799219e-12) triclinic box = (-5.3088815e-06 -5.1045128e-06 -5.3116394e-06) to (7.4740442 7.474044 7.4740442) with tilt (3.9210918e-13 5.0296273e-08 -1.7799219e-12) triclinic box = (-5.3088815e-06 -5.1045128e-06 -5.3116394e-06) to (7.4740442 7.474044 7.4740442) with tilt (3.9210918e-13 5.0308866e-08 -1.7799219e-12) triclinic box = (-5.3088815e-06 -5.1045128e-06 -5.3116394e-06) to (7.4740442 7.474044 7.4740442) with tilt (3.9210918e-13 5.0308866e-08 -1.7803675e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18038997 estimated absolute RMS force accuracy = 1.5485944e-05 estimated relative force accuracy = 1.0754393e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.028116932 -11.894219 309628.41 234639.07 309816.47 -0.0030395456 5510.9287 0.0034518933 -11.894219 309628.41 234639.07 309816.47 -0.0030395456 5510.9287 0.0034518933 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21116 ave 21116 max 21116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21116 Ave neighs/atom = 1055.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3102103e-06 -5.1045128e-06 -5.3116394e-06) to (7.4759151 7.474044 7.4740442) with tilt (3.9210918e-13 5.0308866e-08 -1.7803675e-12) triclinic box = (-5.3102103e-06 -5.1057905e-06 -5.3116394e-06) to (7.4759151 7.4759149 7.4740442) with tilt (3.9210918e-13 5.0308866e-08 -1.7803675e-12) triclinic box = (-5.3102103e-06 -5.1057905e-06 -5.312969e-06) to (7.4759151 7.4759149 7.4759151) with tilt (3.9210918e-13 5.0308866e-08 -1.7803675e-12) triclinic box = (-5.3102103e-06 -5.1057905e-06 -5.312969e-06) to (7.4759151 7.4759149 7.4759151) with tilt (3.9220733e-13 5.0308866e-08 -1.7803675e-12) triclinic box = (-5.3102103e-06 -5.1057905e-06 -5.312969e-06) to (7.4759151 7.4759149 7.4759151) with tilt (3.9220733e-13 5.0321458e-08 -1.7803675e-12) triclinic box = (-5.3102103e-06 -5.1057905e-06 -5.312969e-06) to (7.4759151 7.4759149 7.4759151) with tilt (3.9220733e-13 5.0321458e-08 -1.7808132e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18038737 estimated absolute RMS force accuracy = 1.5485158e-05 estimated relative force accuracy = 1.0753847e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.02269185 -11.893011 308858.8 233987.07 309046.42 -0.0046610894 5540.0703 0.0047130847 -11.893011 308858.8 233987.07 309046.42 -0.0046610894 5540.0703 0.0047130847 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 1055.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3115392e-06 -5.1057905e-06 -5.312969e-06) to (7.4777859 7.4759149 7.4759151) with tilt (3.9220733e-13 5.0321458e-08 -1.7808132e-12) triclinic box = (-5.3115392e-06 -5.1070682e-06 -5.312969e-06) to (7.4777859 7.4777857 7.4759151) with tilt (3.9220733e-13 5.0321458e-08 -1.7808132e-12) triclinic box = (-5.3115392e-06 -5.1070682e-06 -5.3142985e-06) to (7.4777859 7.4777857 7.4777859) with tilt (3.9220733e-13 5.0321458e-08 -1.7808132e-12) triclinic box = (-5.3115392e-06 -5.1070682e-06 -5.3142985e-06) to (7.4777859 7.4777857 7.4777859) with tilt (3.9230548e-13 5.0321458e-08 -1.7808132e-12) triclinic box = (-5.3115392e-06 -5.1070682e-06 -5.3142985e-06) to (7.4777859 7.4777857 7.4777859) with tilt (3.9230548e-13 5.0334051e-08 -1.7808132e-12) triclinic box = (-5.3115392e-06 -5.1070682e-06 -5.3142985e-06) to (7.4777859 7.4777857 7.4777859) with tilt (3.9230548e-13 5.0334051e-08 -1.7812588e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18038477 estimated absolute RMS force accuracy = 1.5484372e-05 estimated relative force accuracy = 1.0753301e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.017283142 -11.891787 308091.6 233337.55 308278.61 0.0068045962 5568.9756 -0.0041797223 -11.891787 308091.6 233337.55 308278.61 0.0068045962 5568.9756 -0.0041797223 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 1054.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3128681e-06 -5.1070682e-06 -5.3142985e-06) to (7.4796568 7.4777857 7.4777859) with tilt (3.9230548e-13 5.0334051e-08 -1.7812588e-12) triclinic box = (-5.3128681e-06 -5.108346e-06 -5.3142985e-06) to (7.4796568 7.4796566 7.4777859) with tilt (3.9230548e-13 5.0334051e-08 -1.7812588e-12) triclinic box = (-5.3128681e-06 -5.108346e-06 -5.3156281e-06) to (7.4796568 7.4796566 7.4796568) with tilt (3.9230548e-13 5.0334051e-08 -1.7812588e-12) triclinic box = (-5.3128681e-06 -5.108346e-06 -5.3156281e-06) to (7.4796568 7.4796566 7.4796568) with tilt (3.9240363e-13 5.0334051e-08 -1.7812588e-12) triclinic box = (-5.3128681e-06 -5.108346e-06 -5.3156281e-06) to (7.4796568 7.4796566 7.4796568) with tilt (3.9240363e-13 5.0346644e-08 -1.7812588e-12) triclinic box = (-5.3128681e-06 -5.108346e-06 -5.3156281e-06) to (7.4796568 7.4796566 7.4796568) with tilt (3.9240363e-13 5.0346644e-08 -1.7817045e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18038217 estimated absolute RMS force accuracy = 1.5483586e-05 estimated relative force accuracy = 1.0752756e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.011885064 -11.890571 307325.69 232689.12 307512.28 -0.0016397195 5597.9572 0.0039726339 -11.890571 307325.69 232689.12 307512.28 -0.0016397195 5597.9572 0.0039726339 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 1054.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.314197e-06 -5.108346e-06 -5.3156281e-06) to (7.4815276 7.4796566 7.4796568) with tilt (3.9240363e-13 5.0346644e-08 -1.7817045e-12) triclinic box = (-5.314197e-06 -5.1096237e-06 -5.3156281e-06) to (7.4815276 7.4815274 7.4796568) with tilt (3.9240363e-13 5.0346644e-08 -1.7817045e-12) triclinic box = (-5.314197e-06 -5.1096237e-06 -5.3169577e-06) to (7.4815276 7.4815274 7.4815276) with tilt (3.9240363e-13 5.0346644e-08 -1.7817045e-12) triclinic box = (-5.314197e-06 -5.1096237e-06 -5.3169577e-06) to (7.4815276 7.4815274 7.4815276) with tilt (3.9250178e-13 5.0346644e-08 -1.7817045e-12) triclinic box = (-5.314197e-06 -5.1096237e-06 -5.3169577e-06) to (7.4815276 7.4815274 7.4815276) with tilt (3.9250178e-13 5.0359237e-08 -1.7817045e-12) triclinic box = (-5.314197e-06 -5.1096237e-06 -5.3169577e-06) to (7.4815276 7.4815274 7.4815276) with tilt (3.9250178e-13 5.0359237e-08 -1.7821501e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037957 estimated absolute RMS force accuracy = 1.5482802e-05 estimated relative force accuracy = 1.0752211e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.0065028995 -11.889346 306562.03 232042.81 306748.14 0.002465298 5627.0292 -0.0019439598 -11.889346 306562.03 232042.81 306748.14 0.002465298 5627.0292 -0.0019439598 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21072 ave 21072 max 21072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21072 Ave neighs/atom = 1053.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3155259e-06 -5.1096237e-06 -5.3169577e-06) to (7.4833985 7.4815274 7.4815276) with tilt (3.9250178e-13 5.0359237e-08 -1.7821501e-12) triclinic box = (-5.3155259e-06 -5.1109014e-06 -5.3169577e-06) to (7.4833985 7.4833983 7.4815276) with tilt (3.9250178e-13 5.0359237e-08 -1.7821501e-12) triclinic box = (-5.3155259e-06 -5.1109014e-06 -5.3182872e-06) to (7.4833985 7.4833983 7.4833985) with tilt (3.9250178e-13 5.0359237e-08 -1.7821501e-12) triclinic box = (-5.3155259e-06 -5.1109014e-06 -5.3182872e-06) to (7.4833985 7.4833983 7.4833985) with tilt (3.9259993e-13 5.0359237e-08 -1.7821501e-12) triclinic box = (-5.3155259e-06 -5.1109014e-06 -5.3182872e-06) to (7.4833985 7.4833983 7.4833985) with tilt (3.9259993e-13 5.037183e-08 -1.7821501e-12) triclinic box = (-5.3155259e-06 -5.1109014e-06 -5.3182872e-06) to (7.4833985 7.4833983 7.4833985) with tilt (3.9259993e-13 5.037183e-08 -1.7825958e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037697 estimated absolute RMS force accuracy = 1.5482018e-05 estimated relative force accuracy = 1.0751666e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.0030502693 -11.888128 305798.67 231396.67 305984.35 0.0048197065 5655.5927 -0.002097619 -11.888128 305798.67 231396.67 305984.35 0.0048197065 5655.5927 -0.002097619 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21072 ave 21072 max 21072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21072 Ave neighs/atom = 1053.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3168548e-06 -5.1109014e-06 -5.3182872e-06) to (7.4852693 7.4833983 7.4833985) with tilt (3.9259993e-13 5.037183e-08 -1.7825958e-12) triclinic box = (-5.3168548e-06 -5.1121792e-06 -5.3182872e-06) to (7.4852693 7.4852691 7.4833985) with tilt (3.9259993e-13 5.037183e-08 -1.7825958e-12) triclinic box = (-5.3168548e-06 -5.1121792e-06 -5.3196168e-06) to (7.4852693 7.4852691 7.4852693) with tilt (3.9259993e-13 5.037183e-08 -1.7825958e-12) triclinic box = (-5.3168548e-06 -5.1121792e-06 -5.3196168e-06) to (7.4852693 7.4852691 7.4852693) with tilt (3.9269808e-13 5.037183e-08 -1.7825958e-12) triclinic box = (-5.3168548e-06 -5.1121792e-06 -5.3196168e-06) to (7.4852693 7.4852691 7.4852693) with tilt (3.9269808e-13 5.0384423e-08 -1.7825958e-12) triclinic box = (-5.3168548e-06 -5.1121792e-06 -5.3196168e-06) to (7.4852693 7.4852691 7.4852693) with tilt (3.9269808e-13 5.0384423e-08 -1.7830414e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037437 estimated absolute RMS force accuracy = 1.5481235e-05 estimated relative force accuracy = 1.0751123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.0049322406 -11.886897 305039.42 230753.93 305224.96 -0.00015514189 5684.2536 -0.00052138958 -11.886897 305039.42 230753.93 305224.96 -0.00015514189 5684.2536 -0.00052138958 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21032 ave 21032 max 21032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21032 Ave neighs/atom = 1051.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3181836e-06 -5.1121792e-06 -5.3196168e-06) to (7.4871402 7.4852691 7.4852693) with tilt (3.9269808e-13 5.0384423e-08 -1.7830414e-12) triclinic box = (-5.3181836e-06 -5.1134569e-06 -5.3196168e-06) to (7.4871402 7.48714 7.4852693) with tilt (3.9269808e-13 5.0384423e-08 -1.7830414e-12) triclinic box = (-5.3181836e-06 -5.1134569e-06 -5.3209464e-06) to (7.4871402 7.48714 7.4871402) with tilt (3.9269808e-13 5.0384423e-08 -1.7830414e-12) triclinic box = (-5.3181836e-06 -5.1134569e-06 -5.3209464e-06) to (7.4871402 7.48714 7.4871402) with tilt (3.9279623e-13 5.0384423e-08 -1.7830414e-12) triclinic box = (-5.3181836e-06 -5.1134569e-06 -5.3209464e-06) to (7.4871402 7.48714 7.4871402) with tilt (3.9279623e-13 5.0397016e-08 -1.7830414e-12) triclinic box = (-5.3181836e-06 -5.1134569e-06 -5.3209464e-06) to (7.4871402 7.48714 7.4871402) with tilt (3.9279623e-13 5.0397016e-08 -1.7834871e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037178 estimated absolute RMS force accuracy = 1.5480453e-05 estimated relative force accuracy = 1.0750579e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.010283979 -11.885672 304280.11 230111.41 304465.03 0.0022993592 5712.9175 0.0013609777 -11.885672 304280.11 230111.41 304465.03 0.0022993592 5712.9175 0.0013609777 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21016 ave 21016 max 21016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21016 Ave neighs/atom = 1050.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3195125e-06 -5.1134569e-06 -5.3209464e-06) to (7.489011 7.48714 7.4871402) with tilt (3.9279623e-13 5.0397016e-08 -1.7834871e-12) triclinic box = (-5.3195125e-06 -5.1147346e-06 -5.3209464e-06) to (7.489011 7.4890108 7.4871402) with tilt (3.9279623e-13 5.0397016e-08 -1.7834871e-12) triclinic box = (-5.3195125e-06 -5.1147346e-06 -5.322276e-06) to (7.489011 7.4890108 7.489011) with tilt (3.9279623e-13 5.0397016e-08 -1.7834871e-12) triclinic box = (-5.3195125e-06 -5.1147346e-06 -5.322276e-06) to (7.489011 7.4890108 7.489011) with tilt (3.9289438e-13 5.0397016e-08 -1.7834871e-12) triclinic box = (-5.3195125e-06 -5.1147346e-06 -5.322276e-06) to (7.489011 7.4890108 7.489011) with tilt (3.9289438e-13 5.0409609e-08 -1.7834871e-12) triclinic box = (-5.3195125e-06 -5.1147346e-06 -5.322276e-06) to (7.489011 7.4890108 7.489011) with tilt (3.9289438e-13 5.0409609e-08 -1.7839327e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18036918 estimated absolute RMS force accuracy = 1.5479671e-05 estimated relative force accuracy = 1.0750037e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.015630126 -11.884437 303523.43 229471.18 303707.92 0.0081697271 5741.5432 -0.0063662729 -11.884437 303523.43 229471.18 303707.92 0.0081697271 5741.5432 -0.0063662729 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20992 Ave neighs/atom = 1049.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3208414e-06 -5.1147346e-06 -5.322276e-06) to (7.4908819 7.4890108 7.489011) with tilt (3.9289438e-13 5.0409609e-08 -1.7839327e-12) triclinic box = (-5.3208414e-06 -5.1160123e-06 -5.322276e-06) to (7.4908819 7.4908817 7.489011) with tilt (3.9289438e-13 5.0409609e-08 -1.7839327e-12) triclinic box = (-5.3208414e-06 -5.1160123e-06 -5.3236055e-06) to (7.4908819 7.4908817 7.4908819) with tilt (3.9289438e-13 5.0409609e-08 -1.7839327e-12) triclinic box = (-5.3208414e-06 -5.1160123e-06 -5.3236055e-06) to (7.4908819 7.4908817 7.4908819) with tilt (3.9299253e-13 5.0409609e-08 -1.7839327e-12) triclinic box = (-5.3208414e-06 -5.1160123e-06 -5.3236055e-06) to (7.4908819 7.4908817 7.4908819) with tilt (3.9299253e-13 5.0422202e-08 -1.7839327e-12) triclinic box = (-5.3208414e-06 -5.1160123e-06 -5.3236055e-06) to (7.4908819 7.4908817 7.4908819) with tilt (3.9299253e-13 5.0422202e-08 -1.7843784e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18036658 estimated absolute RMS force accuracy = 1.547889e-05 estimated relative force accuracy = 1.0749494e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.020955524 -11.883211 302767.67 228831.96 302951.86 -0.0076922328 5769.6488 0.0062737932 -11.883211 302767.67 228831.96 302951.86 -0.0076922328 5769.6488 0.0062737932 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20984 ave 20984 max 20984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20984 Ave neighs/atom = 1049.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3221703e-06 -5.1160123e-06 -5.3236055e-06) to (7.4927527 7.4908817 7.4908819) with tilt (3.9299253e-13 5.0422202e-08 -1.7843784e-12) triclinic box = (-5.3221703e-06 -5.1172901e-06 -5.3236055e-06) to (7.4927527 7.4927525 7.4908819) with tilt (3.9299253e-13 5.0422202e-08 -1.7843784e-12) triclinic box = (-5.3221703e-06 -5.1172901e-06 -5.3249351e-06) to (7.4927527 7.4927525 7.4927527) with tilt (3.9299253e-13 5.0422202e-08 -1.7843784e-12) triclinic box = (-5.3221703e-06 -5.1172901e-06 -5.3249351e-06) to (7.4927527 7.4927525 7.4927527) with tilt (3.9309068e-13 5.0422202e-08 -1.7843784e-12) triclinic box = (-5.3221703e-06 -5.1172901e-06 -5.3249351e-06) to (7.4927527 7.4927525 7.4927527) with tilt (3.9309068e-13 5.0434795e-08 -1.7843784e-12) triclinic box = (-5.3221703e-06 -5.1172901e-06 -5.3249351e-06) to (7.4927527 7.4927525 7.4927527) with tilt (3.9309068e-13 5.0434795e-08 -1.784824e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18036399 estimated absolute RMS force accuracy = 1.547811e-05 estimated relative force accuracy = 1.0748953e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.026269873 -11.881976 302014.22 228194.25 302197.98 -0.00059528628 5797.9676 -0.0015480016 -11.881976 302014.22 228194.25 302197.98 -0.00059528628 5797.9676 -0.0015480016 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20960 ave 20960 max 20960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20960 Ave neighs/atom = 1048 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3234992e-06 -5.1172901e-06 -5.3249351e-06) to (7.4946236 7.4927525 7.4927527) with tilt (3.9309068e-13 5.0434795e-08 -1.784824e-12) triclinic box = (-5.3234992e-06 -5.1185678e-06 -5.3249351e-06) to (7.4946236 7.4946233 7.4927527) with tilt (3.9309068e-13 5.0434795e-08 -1.784824e-12) triclinic box = (-5.3234992e-06 -5.1185678e-06 -5.3262647e-06) to (7.4946236 7.4946233 7.4946236) with tilt (3.9309068e-13 5.0434795e-08 -1.784824e-12) triclinic box = (-5.3234992e-06 -5.1185678e-06 -5.3262647e-06) to (7.4946236 7.4946233 7.4946236) with tilt (3.9318883e-13 5.0434795e-08 -1.784824e-12) triclinic box = (-5.3234992e-06 -5.1185678e-06 -5.3262647e-06) to (7.4946236 7.4946233 7.4946236) with tilt (3.9318883e-13 5.0447388e-08 -1.784824e-12) triclinic box = (-5.3234992e-06 -5.1185678e-06 -5.3262647e-06) to (7.4946236 7.4946233 7.4946236) with tilt (3.9318883e-13 5.0447388e-08 -1.7852697e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18036139 estimated absolute RMS force accuracy = 1.5477331e-05 estimated relative force accuracy = 1.0748411e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.031574099 -11.88074 301260.8 227557.74 301443.99 -0.0043580873 5825.9323 0.014132998 -11.88074 301260.8 227557.74 301443.99 -0.0043580873 5825.9323 0.014132998 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20952 ave 20952 max 20952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20952 Ave neighs/atom = 1047.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.324828e-06 -5.1185678e-06 -5.3262647e-06) to (7.4964944 7.4946233 7.4946236) with tilt (3.9318883e-13 5.0447388e-08 -1.7852697e-12) triclinic box = (-5.324828e-06 -5.1198455e-06 -5.3262647e-06) to (7.4964944 7.4964942 7.4946236) with tilt (3.9318883e-13 5.0447388e-08 -1.7852697e-12) triclinic box = (-5.324828e-06 -5.1198455e-06 -5.3275942e-06) to (7.4964944 7.4964942 7.4964944) with tilt (3.9318883e-13 5.0447388e-08 -1.7852697e-12) triclinic box = (-5.324828e-06 -5.1198455e-06 -5.3275942e-06) to (7.4964944 7.4964942 7.4964944) with tilt (3.9328698e-13 5.0447388e-08 -1.7852697e-12) triclinic box = (-5.324828e-06 -5.1198455e-06 -5.3275942e-06) to (7.4964944 7.4964942 7.4964944) with tilt (3.9328698e-13 5.0459981e-08 -1.7852697e-12) triclinic box = (-5.324828e-06 -5.1198455e-06 -5.3275942e-06) to (7.4964944 7.4964942 7.4964944) with tilt (3.9328698e-13 5.0459981e-08 -1.7857153e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1803588 estimated absolute RMS force accuracy = 1.5476552e-05 estimated relative force accuracy = 1.0747871e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.036862447 -11.879513 300509.22 226922.51 300692.05 -0.0078861368 5853.9748 0.0072516017 -11.879513 300509.22 226922.51 300692.05 -0.0078861368 5853.9748 0.0072516017 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20924 ave 20924 max 20924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20924 Ave neighs/atom = 1046.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3261569e-06 -5.1198455e-06 -5.3275942e-06) to (7.4983653 7.4964942 7.4964944) with tilt (3.9328698e-13 5.0459981e-08 -1.7857153e-12) triclinic box = (-5.3261569e-06 -5.1211232e-06 -5.3275942e-06) to (7.4983653 7.498365 7.4964944) with tilt (3.9328698e-13 5.0459981e-08 -1.7857153e-12) triclinic box = (-5.3261569e-06 -5.1211232e-06 -5.3289238e-06) to (7.4983653 7.498365 7.4983653) with tilt (3.9328698e-13 5.0459981e-08 -1.7857153e-12) triclinic box = (-5.3261569e-06 -5.1211232e-06 -5.3289238e-06) to (7.4983653 7.498365 7.4983653) with tilt (3.9338513e-13 5.0459981e-08 -1.7857153e-12) triclinic box = (-5.3261569e-06 -5.1211232e-06 -5.3289238e-06) to (7.4983653 7.498365 7.4983653) with tilt (3.9338513e-13 5.0472574e-08 -1.7857153e-12) triclinic box = (-5.3261569e-06 -5.1211232e-06 -5.3289238e-06) to (7.4983653 7.498365 7.4983653) with tilt (3.9338513e-13 5.0472574e-08 -1.786161e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1803562 estimated absolute RMS force accuracy = 1.5475775e-05 estimated relative force accuracy = 1.0747331e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.042132466 -11.878267 299760.94 226289.71 299943.43 -0.0022667153 5881.7895 0.0031976622 -11.878267 299760.94 226289.71 299943.43 -0.0022667153 5881.7895 0.0031976622 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20916 ave 20916 max 20916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20916 Ave neighs/atom = 1045.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3274858e-06 -5.1211232e-06 -5.3289238e-06) to (7.5002361 7.498365 7.4983653) with tilt (3.9338513e-13 5.0472574e-08 -1.786161e-12) triclinic box = (-5.3274858e-06 -5.122401e-06 -5.3289238e-06) to (7.5002361 7.5002359 7.4983653) with tilt (3.9338513e-13 5.0472574e-08 -1.786161e-12) triclinic box = (-5.3274858e-06 -5.122401e-06 -5.3302534e-06) to (7.5002361 7.5002359 7.5002361) with tilt (3.9338513e-13 5.0472574e-08 -1.786161e-12) triclinic box = (-5.3274858e-06 -5.122401e-06 -5.3302534e-06) to (7.5002361 7.5002359 7.5002361) with tilt (3.9348328e-13 5.0472574e-08 -1.786161e-12) triclinic box = (-5.3274858e-06 -5.122401e-06 -5.3302534e-06) to (7.5002361 7.5002359 7.5002361) with tilt (3.9348328e-13 5.0485167e-08 -1.786161e-12) triclinic box = (-5.3274858e-06 -5.122401e-06 -5.3302534e-06) to (7.5002361 7.5002359 7.5002361) with tilt (3.9348328e-13 5.0485167e-08 -1.7866066e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18035361 estimated absolute RMS force accuracy = 1.5474997e-05 estimated relative force accuracy = 1.0746791e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.047391467 -11.877029 299014.02 225657.98 299195.93 0.0075165771 5909.6029 -0.0019777953 -11.877029 299014.02 225657.98 299195.93 0.0075165771 5909.6029 -0.0019777953 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20896 ave 20896 max 20896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20896 Ave neighs/atom = 1044.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3288147e-06 -5.122401e-06 -5.3302534e-06) to (7.502107 7.5002359 7.5002361) with tilt (3.9348328e-13 5.0485167e-08 -1.7866066e-12) triclinic box = (-5.3288147e-06 -5.1236787e-06 -5.3302534e-06) to (7.502107 7.5021067 7.5002361) with tilt (3.9348328e-13 5.0485167e-08 -1.7866066e-12) triclinic box = (-5.3288147e-06 -5.1236787e-06 -5.331583e-06) to (7.502107 7.5021067 7.502107) with tilt (3.9348328e-13 5.0485167e-08 -1.7866066e-12) triclinic box = (-5.3288147e-06 -5.1236787e-06 -5.331583e-06) to (7.502107 7.5021067 7.502107) with tilt (3.9358143e-13 5.0485167e-08 -1.7866066e-12) triclinic box = (-5.3288147e-06 -5.1236787e-06 -5.331583e-06) to (7.502107 7.5021067 7.502107) with tilt (3.9358143e-13 5.049776e-08 -1.7866066e-12) triclinic box = (-5.3288147e-06 -5.1236787e-06 -5.331583e-06) to (7.502107 7.5021067 7.502107) with tilt (3.9358143e-13 5.049776e-08 -1.7870523e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18035101 estimated absolute RMS force accuracy = 1.5474221e-05 estimated relative force accuracy = 1.0746252e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.052633322 -11.875789 298267.97 225027.8 298449.73 -0.0047912164 5937.4761 0.0086144127 -11.875789 298267.97 225027.8 298449.73 -0.0047912164 5937.4761 0.0086144127 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20894 ave 20894 max 20894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20894 Ave neighs/atom = 1044.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3301436e-06 -5.1236787e-06 -5.331583e-06) to (7.5039778 7.5021067 7.502107) with tilt (3.9358143e-13 5.049776e-08 -1.7870523e-12) triclinic box = (-5.3301436e-06 -5.1249564e-06 -5.331583e-06) to (7.5039778 7.5039776 7.502107) with tilt (3.9358143e-13 5.049776e-08 -1.7870523e-12) triclinic box = (-5.3301436e-06 -5.1249564e-06 -5.3329125e-06) to (7.5039778 7.5039776 7.5039778) with tilt (3.9358143e-13 5.049776e-08 -1.7870523e-12) triclinic box = (-5.3301436e-06 -5.1249564e-06 -5.3329125e-06) to (7.5039778 7.5039776 7.5039778) with tilt (3.9367958e-13 5.049776e-08 -1.7870523e-12) triclinic box = (-5.3301436e-06 -5.1249564e-06 -5.3329125e-06) to (7.5039778 7.5039776 7.5039778) with tilt (3.9367958e-13 5.0510353e-08 -1.7870523e-12) triclinic box = (-5.3301436e-06 -5.1249564e-06 -5.3329125e-06) to (7.5039778 7.5039776 7.5039778) with tilt (3.9367958e-13 5.0510353e-08 -1.7874979e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18034842 estimated absolute RMS force accuracy = 1.5473445e-05 estimated relative force accuracy = 1.0745713e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.057862512 -11.874543 297523.99 224398.55 297704.71 0.0042910522 5965.0346 0.0022209936 -11.874543 297523.99 224398.55 297704.71 0.0042910522 5965.0346 0.0022209936 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20880 ave 20880 max 20880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20880 Ave neighs/atom = 1044 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3314724e-06 -5.1249564e-06 -5.3329125e-06) to (7.5058487 7.5039776 7.5039778) with tilt (3.9367958e-13 5.0510353e-08 -1.7874979e-12) triclinic box = (-5.3314724e-06 -5.1262341e-06 -5.3329125e-06) to (7.5058487 7.5058484 7.5039778) with tilt (3.9367958e-13 5.0510353e-08 -1.7874979e-12) triclinic box = (-5.3314724e-06 -5.1262341e-06 -5.3342421e-06) to (7.5058487 7.5058484 7.5058487) with tilt (3.9367958e-13 5.0510353e-08 -1.7874979e-12) triclinic box = (-5.3314724e-06 -5.1262341e-06 -5.3342421e-06) to (7.5058487 7.5058484 7.5058487) with tilt (3.9377773e-13 5.0510353e-08 -1.7874979e-12) triclinic box = (-5.3314724e-06 -5.1262341e-06 -5.3342421e-06) to (7.5058487 7.5058484 7.5058487) with tilt (3.9377773e-13 5.0522946e-08 -1.7874979e-12) triclinic box = (-5.3314724e-06 -5.1262341e-06 -5.3342421e-06) to (7.5058487 7.5058484 7.5058487) with tilt (3.9377773e-13 5.0522946e-08 -1.7879436e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18034583 estimated absolute RMS force accuracy = 1.5472671e-05 estimated relative force accuracy = 1.0745175e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.063077598 -11.873297 296781.87 223771.07 296962.67 0.0077353555 5992.4833 -0.0090397727 -11.873297 296781.87 223771.07 296962.67 0.0077353555 5992.4833 -0.0090397727 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20880 ave 20880 max 20880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20880 Ave neighs/atom = 1044 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3328013e-06 -5.1262341e-06 -5.3342421e-06) to (7.5077195 7.5058484 7.5058487) with tilt (3.9377773e-13 5.0522946e-08 -1.7879436e-12) triclinic box = (-5.3328013e-06 -5.1275119e-06 -5.3342421e-06) to (7.5077195 7.5077193 7.5058487) with tilt (3.9377773e-13 5.0522946e-08 -1.7879436e-12) triclinic box = (-5.3328013e-06 -5.1275119e-06 -5.3355717e-06) to (7.5077195 7.5077193 7.5077195) with tilt (3.9377773e-13 5.0522946e-08 -1.7879436e-12) triclinic box = (-5.3328013e-06 -5.1275119e-06 -5.3355717e-06) to (7.5077195 7.5077193 7.5077195) with tilt (3.9387588e-13 5.0522946e-08 -1.7879436e-12) triclinic box = (-5.3328013e-06 -5.1275119e-06 -5.3355717e-06) to (7.5077195 7.5077193 7.5077195) with tilt (3.9387588e-13 5.0535539e-08 -1.7879436e-12) triclinic box = (-5.3328013e-06 -5.1275119e-06 -5.3355717e-06) to (7.5077195 7.5077193 7.5077195) with tilt (3.9387588e-13 5.0535539e-08 -1.7883892e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18034324 estimated absolute RMS force accuracy = 1.5471896e-05 estimated relative force accuracy = 1.0744637e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.068269922 -11.872054 296042.24 223145.26 296222.32 -0.0022093722 6019.7874 -0.0041951302 -11.872054 296042.24 223145.26 296222.32 -0.0022093722 6019.7874 -0.0041951302 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20870 ave 20870 max 20870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20870 Ave neighs/atom = 1043.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3341302e-06 -5.1275119e-06 -5.3355717e-06) to (7.5095904 7.5077193 7.5077195) with tilt (3.9387588e-13 5.0535539e-08 -1.7883892e-12) triclinic box = (-5.3341302e-06 -5.1287896e-06 -5.3355717e-06) to (7.5095904 7.5095901 7.5077195) with tilt (3.9387588e-13 5.0535539e-08 -1.7883892e-12) triclinic box = (-5.3341302e-06 -5.1287896e-06 -5.3369012e-06) to (7.5095904 7.5095901 7.5095904) with tilt (3.9387588e-13 5.0535539e-08 -1.7883892e-12) triclinic box = (-5.3341302e-06 -5.1287896e-06 -5.3369012e-06) to (7.5095904 7.5095901 7.5095904) with tilt (3.9397403e-13 5.0535539e-08 -1.7883892e-12) triclinic box = (-5.3341302e-06 -5.1287896e-06 -5.3369012e-06) to (7.5095904 7.5095901 7.5095904) with tilt (3.9397403e-13 5.0548132e-08 -1.7883892e-12) triclinic box = (-5.3341302e-06 -5.1287896e-06 -5.3369012e-06) to (7.5095904 7.5095901 7.5095904) with tilt (3.9397403e-13 5.0548132e-08 -1.7888349e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18034065 estimated absolute RMS force accuracy = 1.5471123e-05 estimated relative force accuracy = 1.07441e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.073460853 -11.8708 295303.1 222521.12 295483.79 -0.0042985065 6047.4855 0.002159388 -11.8708 295303.1 222521.12 295483.79 -0.0042985065 6047.4855 0.002159388 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20832 ave 20832 max 20832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20832 Ave neighs/atom = 1041.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3354591e-06 -5.1287896e-06 -5.3369012e-06) to (7.5114612 7.5095901 7.5095904) with tilt (3.9397403e-13 5.0548132e-08 -1.7888349e-12) triclinic box = (-5.3354591e-06 -5.1300673e-06 -5.3369012e-06) to (7.5114612 7.511461 7.5095904) with tilt (3.9397403e-13 5.0548132e-08 -1.7888349e-12) triclinic box = (-5.3354591e-06 -5.1300673e-06 -5.3382308e-06) to (7.5114612 7.511461 7.5114612) with tilt (3.9397403e-13 5.0548132e-08 -1.7888349e-12) triclinic box = (-5.3354591e-06 -5.1300673e-06 -5.3382308e-06) to (7.5114612 7.511461 7.5114612) with tilt (3.9407218e-13 5.0548132e-08 -1.7888349e-12) triclinic box = (-5.3354591e-06 -5.1300673e-06 -5.3382308e-06) to (7.5114612 7.511461 7.5114612) with tilt (3.9407218e-13 5.0560725e-08 -1.7888349e-12) triclinic box = (-5.3354591e-06 -5.1300673e-06 -5.3382308e-06) to (7.5114612 7.511461 7.5114612) with tilt (3.9407218e-13 5.0560725e-08 -1.7892805e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18033806 estimated absolute RMS force accuracy = 1.547035e-05 estimated relative force accuracy = 1.0743564e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.078637596 -11.869552 294565.8 221897.61 294745.87 0.0045651064 6075.0553 -0.011334703 -11.869552 294565.8 221897.61 294745.87 0.0045651064 6075.0553 -0.011334703 Loop time of 5.51e-07 on 1 procs for 0 steps with 20 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20788 ave 20788 max 20788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20788 Ave neighs/atom = 1039.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.336788e-06 -5.1300673e-06 -5.3382308e-06) to (7.5133321 7.511461 7.5114612) with tilt (3.9407218e-13 5.0560725e-08 -1.7892805e-12) triclinic box = (-5.336788e-06 -5.131345e-06 -5.3382308e-06) to (7.5133321 7.5133318 7.5114612) with tilt (3.9407218e-13 5.0560725e-08 -1.7892805e-12) triclinic box = (-5.336788e-06 -5.131345e-06 -5.3395604e-06) to (7.5133321 7.5133318 7.5133321) with tilt (3.9407218e-13 5.0560725e-08 -1.7892805e-12) triclinic box = (-5.336788e-06 -5.131345e-06 -5.3395604e-06) to (7.5133321 7.5133318 7.5133321) with tilt (3.9417033e-13 5.0560725e-08 -1.7892805e-12) triclinic box = (-5.336788e-06 -5.131345e-06 -5.3395604e-06) to (7.5133321 7.5133318 7.5133321) with tilt (3.9417033e-13 5.0573318e-08 -1.7892805e-12) triclinic box = (-5.336788e-06 -5.131345e-06 -5.3395604e-06) to (7.5133321 7.5133318 7.5133321) with tilt (3.9417033e-13 5.0573318e-08 -1.7897262e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18033547 estimated absolute RMS force accuracy = 1.5469578e-05 estimated relative force accuracy = 1.0743028e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.083792329 -11.868299 293831.42 221276.78 294009.95 0.0074261752 6101.8123 -0.0017151689 -11.868299 293831.42 221276.78 294009.95 0.0074261752 6101.8123 -0.0017151689 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20764 ave 20764 max 20764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20764 Ave neighs/atom = 1038.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3381169e-06 -5.131345e-06 -5.3395604e-06) to (7.5152029 7.5133318 7.5133321) with tilt (3.9417033e-13 5.0573318e-08 -1.7897262e-12) triclinic box = (-5.3381169e-06 -5.1326228e-06 -5.3395604e-06) to (7.5152029 7.5152027 7.5133321) with tilt (3.9417033e-13 5.0573318e-08 -1.7897262e-12) triclinic box = (-5.3381169e-06 -5.1326228e-06 -5.34089e-06) to (7.5152029 7.5152027 7.5152029) with tilt (3.9417033e-13 5.0573318e-08 -1.7897262e-12) triclinic box = (-5.3381169e-06 -5.1326228e-06 -5.34089e-06) to (7.5152029 7.5152027 7.5152029) with tilt (3.9426848e-13 5.0573318e-08 -1.7897262e-12) triclinic box = (-5.3381169e-06 -5.1326228e-06 -5.34089e-06) to (7.5152029 7.5152027 7.5152029) with tilt (3.9426848e-13 5.0585911e-08 -1.7897262e-12) triclinic box = (-5.3381169e-06 -5.1326228e-06 -5.34089e-06) to (7.5152029 7.5152027 7.5152029) with tilt (3.9426848e-13 5.0585911e-08 -1.7901718e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18033288 estimated absolute RMS force accuracy = 1.5468807e-05 estimated relative force accuracy = 1.0742492e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.088935689 -11.867041 293097.21 220658.25 293275.98 -0.0016414814 6128.8614 -0.0018577917 -11.867041 293097.21 220658.25 293275.98 -0.0016414814 6128.8614 -0.0018577917 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20712 ave 20712 max 20712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20712 Ave neighs/atom = 1035.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3394457e-06 -5.1326228e-06 -5.34089e-06) to (7.5170737 7.5152027 7.5152029) with tilt (3.9426848e-13 5.0585911e-08 -1.7901718e-12) triclinic box = (-5.3394457e-06 -5.1339005e-06 -5.34089e-06) to (7.5170737 7.5170735 7.5152029) with tilt (3.9426848e-13 5.0585911e-08 -1.7901718e-12) triclinic box = (-5.3394457e-06 -5.1339005e-06 -5.3422195e-06) to (7.5170737 7.5170735 7.5170738) with tilt (3.9426848e-13 5.0585911e-08 -1.7901718e-12) triclinic box = (-5.3394457e-06 -5.1339005e-06 -5.3422195e-06) to (7.5170737 7.5170735 7.5170738) with tilt (3.9436663e-13 5.0585911e-08 -1.7901718e-12) triclinic box = (-5.3394457e-06 -5.1339005e-06 -5.3422195e-06) to (7.5170737 7.5170735 7.5170738) with tilt (3.9436663e-13 5.0598504e-08 -1.7901718e-12) triclinic box = (-5.3394457e-06 -5.1339005e-06 -5.3422195e-06) to (7.5170737 7.5170735 7.5170738) with tilt (3.9436663e-13 5.0598504e-08 -1.7906175e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18033029 estimated absolute RMS force accuracy = 1.5468036e-05 estimated relative force accuracy = 1.0741957e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.094071061 -11.865786 292364.79 220040.22 292543.13 -0.0020894808 6156.0533 -0.0056670566 -11.865786 292364.79 220040.22 292543.13 -0.0020894808 6156.0533 -0.0056670566 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20696 ave 20696 max 20696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20696 Ave neighs/atom = 1034.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3407746e-06 -5.1339005e-06 -5.3422195e-06) to (7.5189446 7.5170735 7.5170738) with tilt (3.9436663e-13 5.0598504e-08 -1.7906175e-12) triclinic box = (-5.3407746e-06 -5.1351782e-06 -5.3422195e-06) to (7.5189446 7.5189444 7.5170738) with tilt (3.9436663e-13 5.0598504e-08 -1.7906175e-12) triclinic box = (-5.3407746e-06 -5.1351782e-06 -5.3435491e-06) to (7.5189446 7.5189444 7.5189446) with tilt (3.9436663e-13 5.0598504e-08 -1.7906175e-12) triclinic box = (-5.3407746e-06 -5.1351782e-06 -5.3435491e-06) to (7.5189446 7.5189444 7.5189446) with tilt (3.9446478e-13 5.0598504e-08 -1.7906175e-12) triclinic box = (-5.3407746e-06 -5.1351782e-06 -5.3435491e-06) to (7.5189446 7.5189444 7.5189446) with tilt (3.9446478e-13 5.0611096e-08 -1.7906175e-12) triclinic box = (-5.3407746e-06 -5.1351782e-06 -5.3435491e-06) to (7.5189446 7.5189444 7.5189446) with tilt (3.9446478e-13 5.0611096e-08 -1.7910631e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032771 estimated absolute RMS force accuracy = 1.5467267e-05 estimated relative force accuracy = 1.0741422e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.099187725 -11.864522 291634.78 219423.47 291812.56 -0.0016866931 6182.5965 -0.0016143157 -11.864522 291634.78 219423.47 291812.56 -0.0016866931 6182.5965 -0.0016143157 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20656 ave 20656 max 20656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20656 Ave neighs/atom = 1032.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3421035e-06 -5.1351782e-06 -5.3435491e-06) to (7.5208154 7.5189444 7.5189446) with tilt (3.9446478e-13 5.0611096e-08 -1.7910631e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3435491e-06) to (7.5208154 7.5208152 7.5189446) with tilt (3.9446478e-13 5.0611096e-08 -1.7910631e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9446478e-13 5.0611096e-08 -1.7910631e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0611096e-08 -1.7910631e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0623689e-08 -1.7910631e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0623689e-08 -1.7915088e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032512 estimated absolute RMS force accuracy = 1.5466498e-05 estimated relative force accuracy = 1.0740888e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3521 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0.10428587 -11.863271 290904.79 218807.69 291082.02 0.006307788 6209.0022 -0.0010491497 -11.863271 290904.79 218807.69 291082.02 0.006307788 6209.0022 -0.0010491497 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20640 ave 20640 max 20640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20640 Ave neighs/atom = 1032 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 266931.50102851982228 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0623689e-08 -1.7915088e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0623689e-08 -1.7915088e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0623689e-08 -1.7915088e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0623689e-08 -1.7915088e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0623689e-08 -1.7915088e-12) triclinic box = (-5.3421035e-06 -5.1364559e-06 -5.3448787e-06) to (7.5208154 7.5208152 7.5208155) with tilt (3.9456293e-13 5.0623689e-08 -1.7915088e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032512 estimated absolute RMS force accuracy = 1.5466498e-05 estimated relative force accuracy = 1.0740888e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3521 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3521 0 -11.863271 290904.79 218807.69 291082.02 0.0063077875 6209.0022 -0.0010491497 -11.863271 290904.79 218807.69 291082.02 0.0063077875 6209.0022 -0.0010491497 3524 0 -11.863272 290904.72 218807.63 291081.94 0.004613272 6209.0137 0.0079420139 -11.863272 290904.72 218807.63 291081.94 0.004613272 6209.0137 0.0079420139 Loop time of 0.0371015 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8632712297944 -11.8632716909581 -11.8632716909581 Force two-norm initial, final = 123.75645 123.75642 Force max component initial, final = 77.281057 77.281037 Final line search alpha, max atom move = 9.8722725e-12 7.6293945e-10 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031525 | 0.031525 | 0.031525 | 0.0 | 84.97 Bond | 1.3455e-05 | 1.3455e-05 | 1.3455e-05 | 0.0 | 0.04 Kspace | 0.00023052 | 0.00023052 | 0.00023052 | 0.0 | 0.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022003 | 0.0022003 | 0.0022003 | 0.0 | 5.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.771e-06 | 8.771e-06 | 8.771e-06 | 0.0 | 0.02 Other | | 0.003124 | | | 8.42 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20640 ave 20640 max 20640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20640 Ave neighs/atom = 1032 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032512 estimated absolute RMS force accuracy = 1.5466498e-05 estimated relative force accuracy = 1.0740888e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3524 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3524 0.10428607 -11.863272 290893.94 218807.63 291063.4 0.004452915 6208.3508 0.0077010889 -11.863272 290893.94 218807.63 291063.4 0.004452915 6208.3508 0.0077010889 3564 0.0026185678 -11.863596 295190.07 219852.24 295355.49 -0.00013874756 5710.2253 -0.0083934417 -11.863596 295190.07 219852.24 295355.49 -0.00013874756 5710.2253 -0.0083934417 Loop time of 0.0280364 on 1 procs for 40 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.863271690958 -11.8635950626513 -11.8635956900152 Force two-norm initial, final = 0.43936715 0.0099519885 Force max component initial, final = 0.10428607 0.0026185678 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02582 | 0.02582 | 0.02582 | 0.0 | 92.10 Bond | 9.083e-06 | 9.083e-06 | 9.083e-06 | 0.0 | 0.03 Kspace | 0.00018092 | 0.00018092 | 0.00018092 | 0.0 | 0.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018574 | 0.0018574 | 0.0018574 | 0.0 | 6.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001689 | | | 0.60 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20640 ave 20640 max 20640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20640 Ave neighs/atom = 1032 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 87 =========================== Changing box ... triclinic box = (-5.3667462e-06 -5.1752775e-06 -5.3965201e-06) to (7.4832114 7.5208153 7.5208155) with tilt (3.9632666e-13 5.2826695e-08 -1.7915239e-12) triclinic box = (-5.3667462e-06 -5.1494011e-06 -5.3965201e-06) to (7.4832114 7.4832112 7.5208155) with tilt (3.9632666e-13 5.2826695e-08 -1.7915239e-12) triclinic box = (-5.3667462e-06 -5.1494011e-06 -5.3695375e-06) to (7.4832114 7.4832112 7.4832114) with tilt (3.9632666e-13 5.2826695e-08 -1.7915239e-12) triclinic box = (-5.3667462e-06 -5.1494011e-06 -5.3695375e-06) to (7.4832114 7.4832112 7.4832114) with tilt (3.9434503e-13 5.2826695e-08 -1.7915239e-12) triclinic box = (-5.3667462e-06 -5.1494011e-06 -5.3695375e-06) to (7.4832114 7.4832112 7.4832114) with tilt (3.9434503e-13 5.2562562e-08 -1.7915239e-12) triclinic box = (-5.3667462e-06 -5.1494011e-06 -5.3695375e-06) to (7.4832114 7.4832112 7.4832114) with tilt (3.9434503e-13 5.2562562e-08 -1.7825663e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037723 estimated absolute RMS force accuracy = 1.5482096e-05 estimated relative force accuracy = 1.0751721e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.11227695 -11.887918 310343.03 232537.91 310514.67 -0.0089006887 5145.9678 0.0014266216 -11.887918 310343.03 232537.91 310514.67 -0.0089006887 5145.9678 0.0014266216 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21072 ave 21072 max 21072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21072 Ave neighs/atom = 1053.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3680947e-06 -5.1494011e-06 -5.3695375e-06) to (7.4850916 7.4832112 7.4832114) with tilt (3.9434503e-13 5.2562562e-08 -1.7825663e-12) triclinic box = (-5.3680947e-06 -5.1506949e-06 -5.3695375e-06) to (7.4850916 7.4850914 7.4832114) with tilt (3.9434503e-13 5.2562562e-08 -1.7825663e-12) triclinic box = (-5.3680947e-06 -5.1506949e-06 -5.3708866e-06) to (7.4850916 7.4850914 7.4850916) with tilt (3.9434503e-13 5.2562562e-08 -1.7825663e-12) triclinic box = (-5.3680947e-06 -5.1506949e-06 -5.3708866e-06) to (7.4850916 7.4850914 7.4850916) with tilt (3.9444411e-13 5.2562562e-08 -1.7825663e-12) triclinic box = (-5.3680947e-06 -5.1506949e-06 -5.3708866e-06) to (7.4850916 7.4850914 7.4850916) with tilt (3.9444411e-13 5.2575769e-08 -1.7825663e-12) triclinic box = (-5.3680947e-06 -5.1506949e-06 -5.3708866e-06) to (7.4850916 7.4850914 7.4850916) with tilt (3.9444411e-13 5.2575769e-08 -1.7830141e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037462 estimated absolute RMS force accuracy = 1.5481309e-05 estimated relative force accuracy = 1.0751174e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.10662187 -11.886721 309569.56 231889.68 309740.81 -0.015006355 5174.9418 -0.0022217546 -11.886721 309569.56 231889.68 309740.81 -0.015006355 5174.9418 -0.0022217546 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21032 ave 21032 max 21032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21032 Ave neighs/atom = 1051.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3694431e-06 -5.1506949e-06 -5.3708866e-06) to (7.4869718 7.4850914 7.4850916) with tilt (3.9444411e-13 5.2575769e-08 -1.7830141e-12) triclinic box = (-5.3694431e-06 -5.1519887e-06 -5.3708866e-06) to (7.4869718 7.4869716 7.4850916) with tilt (3.9444411e-13 5.2575769e-08 -1.7830141e-12) triclinic box = (-5.3694431e-06 -5.1519887e-06 -5.3722357e-06) to (7.4869718 7.4869716 7.4869718) with tilt (3.9444411e-13 5.2575769e-08 -1.7830141e-12) triclinic box = (-5.3694431e-06 -5.1519887e-06 -5.3722357e-06) to (7.4869718 7.4869716 7.4869718) with tilt (3.9454319e-13 5.2575769e-08 -1.7830141e-12) triclinic box = (-5.3694431e-06 -5.1519887e-06 -5.3722357e-06) to (7.4869718 7.4869716 7.4869718) with tilt (3.9454319e-13 5.2588975e-08 -1.7830141e-12) triclinic box = (-5.3694431e-06 -5.1519887e-06 -5.3722357e-06) to (7.4869718 7.4869716 7.4869718) with tilt (3.9454319e-13 5.2588975e-08 -1.783462e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18037201 estimated absolute RMS force accuracy = 1.5480523e-05 estimated relative force accuracy = 1.0750628e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.10098186 -11.885525 308797.69 231242.12 308968.11 -0.0078681943 5204.2581 0.0025335753 -11.885525 308797.69 231242.12 308968.11 -0.0078681943 5204.2581 0.0025335753 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21032 ave 21032 max 21032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21032 Ave neighs/atom = 1051.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3707915e-06 -5.1519887e-06 -5.3722357e-06) to (7.488852 7.4869716 7.4869718) with tilt (3.9454319e-13 5.2588975e-08 -1.783462e-12) triclinic box = (-5.3707915e-06 -5.1532825e-06 -5.3722357e-06) to (7.488852 7.4888518 7.4869718) with tilt (3.9454319e-13 5.2588975e-08 -1.783462e-12) triclinic box = (-5.3707915e-06 -5.1532825e-06 -5.3735848e-06) to (7.488852 7.4888518 7.488852) with tilt (3.9454319e-13 5.2588975e-08 -1.783462e-12) triclinic box = (-5.3707915e-06 -5.1532825e-06 -5.3735848e-06) to (7.488852 7.4888518 7.488852) with tilt (3.9464228e-13 5.2588975e-08 -1.783462e-12) triclinic box = (-5.3707915e-06 -5.1532825e-06 -5.3735848e-06) to (7.488852 7.4888518 7.488852) with tilt (3.9464228e-13 5.2602182e-08 -1.783462e-12) triclinic box = (-5.3707915e-06 -5.1532825e-06 -5.3735848e-06) to (7.488852 7.4888518 7.488852) with tilt (3.9464228e-13 5.2602182e-08 -1.7839099e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1803694 estimated absolute RMS force accuracy = 1.5479738e-05 estimated relative force accuracy = 1.0750083e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.095361217 -11.884318 308027.61 230596.96 308197.75 0.0014232508 5233.2486 0.01262711 -11.884318 308027.61 230596.96 308197.75 0.0014232508 5233.2486 0.01262711 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21000 ave 21000 max 21000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21000 Ave neighs/atom = 1050 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.37214e-06 -5.1532825e-06 -5.3735848e-06) to (7.4907322 7.4888518 7.488852) with tilt (3.9464228e-13 5.2602182e-08 -1.7839099e-12) triclinic box = (-5.37214e-06 -5.1545764e-06 -5.3735848e-06) to (7.4907322 7.490732 7.488852) with tilt (3.9464228e-13 5.2602182e-08 -1.7839099e-12) triclinic box = (-5.37214e-06 -5.1545764e-06 -5.374934e-06) to (7.4907322 7.490732 7.4907322) with tilt (3.9464228e-13 5.2602182e-08 -1.7839099e-12) triclinic box = (-5.37214e-06 -5.1545764e-06 -5.374934e-06) to (7.4907322 7.490732 7.4907322) with tilt (3.9474136e-13 5.2602182e-08 -1.7839099e-12) triclinic box = (-5.37214e-06 -5.1545764e-06 -5.374934e-06) to (7.4907322 7.490732 7.4907322) with tilt (3.9474136e-13 5.2615389e-08 -1.7839099e-12) triclinic box = (-5.37214e-06 -5.1545764e-06 -5.374934e-06) to (7.4907322 7.490732 7.4907322) with tilt (3.9474136e-13 5.2615389e-08 -1.7843578e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18036679 estimated absolute RMS force accuracy = 1.5478953e-05 estimated relative force accuracy = 1.0749538e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.089747595 -11.883116 307258.82 229952.79 307428.72 -0.018180124 5262.1998 0.012649789 -11.883116 307258.82 229952.79 307428.72 -0.018180124 5262.1998 0.012649789 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21000 ave 21000 max 21000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21000 Ave neighs/atom = 1050 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3734884e-06 -5.1545764e-06 -5.374934e-06) to (7.4926124 7.490732 7.4907322) with tilt (3.9474136e-13 5.2615389e-08 -1.7843578e-12) triclinic box = (-5.3734884e-06 -5.1558702e-06 -5.374934e-06) to (7.4926124 7.4926122 7.4907322) with tilt (3.9474136e-13 5.2615389e-08 -1.7843578e-12) triclinic box = (-5.3734884e-06 -5.1558702e-06 -5.3762831e-06) to (7.4926124 7.4926122 7.4926124) with tilt (3.9474136e-13 5.2615389e-08 -1.7843578e-12) triclinic box = (-5.3734884e-06 -5.1558702e-06 -5.3762831e-06) to (7.4926124 7.4926122 7.4926124) with tilt (3.9484044e-13 5.2615389e-08 -1.7843578e-12) triclinic box = (-5.3734884e-06 -5.1558702e-06 -5.3762831e-06) to (7.4926124 7.4926122 7.4926124) with tilt (3.9484044e-13 5.2628595e-08 -1.7843578e-12) triclinic box = (-5.3734884e-06 -5.1558702e-06 -5.3762831e-06) to (7.4926124 7.4926122 7.4926124) with tilt (3.9484044e-13 5.2628595e-08 -1.7848057e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18036418 estimated absolute RMS force accuracy = 1.5478169e-05 estimated relative force accuracy = 1.0748993e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.084153757 -11.881906 306492.33 229310.34 306661.78 0.013655111 5290.7546 -0.014799954 -11.881906 306492.33 229310.34 306661.78 0.013655111 5290.7546 -0.014799954 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20968 ave 20968 max 20968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20968 Ave neighs/atom = 1048.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3748368e-06 -5.1558702e-06 -5.3762831e-06) to (7.4944926 7.4926122 7.4926124) with tilt (3.9484044e-13 5.2628595e-08 -1.7848057e-12) triclinic box = (-5.3748368e-06 -5.157164e-06 -5.3762831e-06) to (7.4944926 7.4944924 7.4926124) with tilt (3.9484044e-13 5.2628595e-08 -1.7848057e-12) triclinic box = (-5.3748368e-06 -5.157164e-06 -5.3776322e-06) to (7.4944926 7.4944924 7.4944926) with tilt (3.9484044e-13 5.2628595e-08 -1.7848057e-12) triclinic box = (-5.3748368e-06 -5.157164e-06 -5.3776322e-06) to (7.4944926 7.4944924 7.4944926) with tilt (3.9493952e-13 5.2628595e-08 -1.7848057e-12) triclinic box = (-5.3748368e-06 -5.157164e-06 -5.3776322e-06) to (7.4944926 7.4944924 7.4944926) with tilt (3.9493952e-13 5.2641802e-08 -1.7848057e-12) triclinic box = (-5.3748368e-06 -5.157164e-06 -5.3776322e-06) to (7.4944926 7.4944924 7.4944926) with tilt (3.9493952e-13 5.2641802e-08 -1.7852535e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18036157 estimated absolute RMS force accuracy = 1.5477385e-05 estimated relative force accuracy = 1.0748449e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.078575814 -11.8807 305727.55 228669.5 305896.59 0.00011768189 5319.4654 0.0022831941 -11.8807 305727.55 228669.5 305896.59 0.00011768189 5319.4654 0.0022831941 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20960 ave 20960 max 20960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20960 Ave neighs/atom = 1048 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3761852e-06 -5.157164e-06 -5.3776322e-06) to (7.4963729 7.4944924 7.4944926) with tilt (3.9493952e-13 5.2641802e-08 -1.7852535e-12) triclinic box = (-5.3761852e-06 -5.1584578e-06 -5.3776322e-06) to (7.4963729 7.4963726 7.4944926) with tilt (3.9493952e-13 5.2641802e-08 -1.7852535e-12) triclinic box = (-5.3761852e-06 -5.1584578e-06 -5.3789814e-06) to (7.4963729 7.4963726 7.4963729) with tilt (3.9493952e-13 5.2641802e-08 -1.7852535e-12) triclinic box = (-5.3761852e-06 -5.1584578e-06 -5.3789814e-06) to (7.4963729 7.4963726 7.4963729) with tilt (3.950386e-13 5.2641802e-08 -1.7852535e-12) triclinic box = (-5.3761852e-06 -5.1584578e-06 -5.3789814e-06) to (7.4963729 7.4963726 7.4963729) with tilt (3.950386e-13 5.2655009e-08 -1.7852535e-12) triclinic box = (-5.3761852e-06 -5.1584578e-06 -5.3789814e-06) to (7.4963729 7.4963726 7.4963729) with tilt (3.950386e-13 5.2655009e-08 -1.7857014e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18035896 estimated absolute RMS force accuracy = 1.5476603e-05 estimated relative force accuracy = 1.0747906e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.073007399 -11.879491 304963.68 228029.95 305132 -0.0063378454 5348.0501 0.0011387473 -11.879491 304963.68 228029.95 305132 -0.0063378454 5348.0501 0.0011387473 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20924 ave 20924 max 20924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20924 Ave neighs/atom = 1046.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3775337e-06 -5.1584578e-06 -5.3789814e-06) to (7.4982531 7.4963726 7.4963729) with tilt (3.950386e-13 5.2655009e-08 -1.7857014e-12) triclinic box = (-5.3775337e-06 -5.1597516e-06 -5.3789814e-06) to (7.4982531 7.4982528 7.4963729) with tilt (3.950386e-13 5.2655009e-08 -1.7857014e-12) triclinic box = (-5.3775337e-06 -5.1597516e-06 -5.3803305e-06) to (7.4982531 7.4982528 7.4982531) with tilt (3.950386e-13 5.2655009e-08 -1.7857014e-12) triclinic box = (-5.3775337e-06 -5.1597516e-06 -5.3803305e-06) to (7.4982531 7.4982528 7.4982531) with tilt (3.9513768e-13 5.2655009e-08 -1.7857014e-12) triclinic box = (-5.3775337e-06 -5.1597516e-06 -5.3803305e-06) to (7.4982531 7.4982528 7.4982531) with tilt (3.9513768e-13 5.2668215e-08 -1.7857014e-12) triclinic box = (-5.3775337e-06 -5.1597516e-06 -5.3803305e-06) to (7.4982531 7.4982528 7.4982531) with tilt (3.9513768e-13 5.2668215e-08 -1.7861493e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18035636 estimated absolute RMS force accuracy = 1.5475821e-05 estimated relative force accuracy = 1.0747363e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.067450785 -11.878275 304200.57 227391.35 304369.1 -0.0093143588 5376.1614 -0.0028419786 -11.878275 304200.57 227391.35 304369.1 -0.0093143588 5376.1614 -0.0028419786 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20916 ave 20916 max 20916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20916 Ave neighs/atom = 1045.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3788821e-06 -5.1597516e-06 -5.3803305e-06) to (7.5001333 7.4982528 7.4982531) with tilt (3.9513768e-13 5.2668215e-08 -1.7861493e-12) triclinic box = (-5.3788821e-06 -5.1610455e-06 -5.3803305e-06) to (7.5001333 7.500133 7.4982531) with tilt (3.9513768e-13 5.2668215e-08 -1.7861493e-12) triclinic box = (-5.3788821e-06 -5.1610455e-06 -5.3816796e-06) to (7.5001333 7.500133 7.5001333) with tilt (3.9513768e-13 5.2668215e-08 -1.7861493e-12) triclinic box = (-5.3788821e-06 -5.1610455e-06 -5.3816796e-06) to (7.5001333 7.500133 7.5001333) with tilt (3.9523677e-13 5.2668215e-08 -1.7861493e-12) triclinic box = (-5.3788821e-06 -5.1610455e-06 -5.3816796e-06) to (7.5001333 7.500133 7.5001333) with tilt (3.9523677e-13 5.2681422e-08 -1.7861493e-12) triclinic box = (-5.3788821e-06 -5.1610455e-06 -5.3816796e-06) to (7.5001333 7.500133 7.5001333) with tilt (3.9523677e-13 5.2681422e-08 -1.7865972e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18035375 estimated absolute RMS force accuracy = 1.547504e-05 estimated relative force accuracy = 1.0746821e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.061916575 -11.877072 303440.42 226754.3 303608.2 0.0044705337 5404.7008 0.00011532622 -11.877072 303440.42 226754.3 303608.2 0.0044705337 5404.7008 0.00011532622 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20894 ave 20894 max 20894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20894 Ave neighs/atom = 1044.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3802305e-06 -5.1610455e-06 -5.3816796e-06) to (7.5020135 7.500133 7.5001333) with tilt (3.9523677e-13 5.2681422e-08 -1.7865972e-12) triclinic box = (-5.3802305e-06 -5.1623393e-06 -5.3816796e-06) to (7.5020135 7.5020132 7.5001333) with tilt (3.9523677e-13 5.2681422e-08 -1.7865972e-12) triclinic box = (-5.3802305e-06 -5.1623393e-06 -5.3830288e-06) to (7.5020135 7.5020132 7.5020135) with tilt (3.9523677e-13 5.2681422e-08 -1.7865972e-12) triclinic box = (-5.3802305e-06 -5.1623393e-06 -5.3830288e-06) to (7.5020135 7.5020132 7.5020135) with tilt (3.9533585e-13 5.2681422e-08 -1.7865972e-12) triclinic box = (-5.3802305e-06 -5.1623393e-06 -5.3830288e-06) to (7.5020135 7.5020132 7.5020135) with tilt (3.9533585e-13 5.2694629e-08 -1.7865972e-12) triclinic box = (-5.3802305e-06 -5.1623393e-06 -5.3830288e-06) to (7.5020135 7.5020132 7.5020135) with tilt (3.9533585e-13 5.2694629e-08 -1.7870451e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18035114 estimated absolute RMS force accuracy = 1.547426e-05 estimated relative force accuracy = 1.0746279e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.056400814 -11.875855 302681.92 226119.47 302848.87 0.0082229961 5432.8766 -0.0074403977 -11.875855 302681.92 226119.47 302848.87 0.0082229961 5432.8766 -0.0074403977 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20890 ave 20890 max 20890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20890 Ave neighs/atom = 1044.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.381579e-06 -5.1623393e-06 -5.3830288e-06) to (7.5038937 7.5020132 7.5020135) with tilt (3.9533585e-13 5.2694629e-08 -1.7870451e-12) triclinic box = (-5.381579e-06 -5.1636331e-06 -5.3830288e-06) to (7.5038937 7.5038934 7.5020135) with tilt (3.9533585e-13 5.2694629e-08 -1.7870451e-12) triclinic box = (-5.381579e-06 -5.1636331e-06 -5.3843779e-06) to (7.5038937 7.5038934 7.5038937) with tilt (3.9533585e-13 5.2694629e-08 -1.7870451e-12) triclinic box = (-5.381579e-06 -5.1636331e-06 -5.3843779e-06) to (7.5038937 7.5038934 7.5038937) with tilt (3.9543493e-13 5.2694629e-08 -1.7870451e-12) triclinic box = (-5.381579e-06 -5.1636331e-06 -5.3843779e-06) to (7.5038937 7.5038934 7.5038937) with tilt (3.9543493e-13 5.2707835e-08 -1.7870451e-12) triclinic box = (-5.381579e-06 -5.1636331e-06 -5.3843779e-06) to (7.5038937 7.5038934 7.5038937) with tilt (3.9543493e-13 5.2707835e-08 -1.7874929e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18034854 estimated absolute RMS force accuracy = 1.547348e-05 estimated relative force accuracy = 1.0745737e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.050890002 -11.874632 301924.84 225485.25 302091.99 -0.018120983 5460.9182 0.0032055945 -11.874632 301924.84 225485.25 302091.99 -0.018120983 5460.9182 0.0032055945 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20872 ave 20872 max 20872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20872 Ave neighs/atom = 1043.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3829274e-06 -5.1636331e-06 -5.3843779e-06) to (7.5057739 7.5038934 7.5038937) with tilt (3.9543493e-13 5.2707835e-08 -1.7874929e-12) triclinic box = (-5.3829274e-06 -5.1649269e-06 -5.3843779e-06) to (7.5057739 7.5057737 7.5038937) with tilt (3.9543493e-13 5.2707835e-08 -1.7874929e-12) triclinic box = (-5.3829274e-06 -5.1649269e-06 -5.385727e-06) to (7.5057739 7.5057737 7.5057739) with tilt (3.9543493e-13 5.2707835e-08 -1.7874929e-12) triclinic box = (-5.3829274e-06 -5.1649269e-06 -5.385727e-06) to (7.5057739 7.5057737 7.5057739) with tilt (3.9553401e-13 5.2707835e-08 -1.7874929e-12) triclinic box = (-5.3829274e-06 -5.1649269e-06 -5.385727e-06) to (7.5057739 7.5057737 7.5057739) with tilt (3.9553401e-13 5.2721042e-08 -1.7874929e-12) triclinic box = (-5.3829274e-06 -5.1649269e-06 -5.385727e-06) to (7.5057739 7.5057737 7.5057739) with tilt (3.9553401e-13 5.2721042e-08 -1.7879408e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18034593 estimated absolute RMS force accuracy = 1.5472701e-05 estimated relative force accuracy = 1.0745196e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.045403822 -11.873417 301169.59 224853.3 301336.96 -0.0044345467 5489.1525 0.0052148176 -11.873417 301169.59 224853.3 301336.96 -0.0044345467 5489.1525 0.0052148176 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20866 ave 20866 max 20866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20866 Ave neighs/atom = 1043.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3842758e-06 -5.1649269e-06 -5.385727e-06) to (7.5076541 7.5057737 7.5057739) with tilt (3.9553401e-13 5.2721042e-08 -1.7879408e-12) triclinic box = (-5.3842758e-06 -5.1662207e-06 -5.385727e-06) to (7.5076541 7.5076539 7.5057739) with tilt (3.9553401e-13 5.2721042e-08 -1.7879408e-12) triclinic box = (-5.3842758e-06 -5.1662207e-06 -5.3870761e-06) to (7.5076541 7.5076539 7.5076541) with tilt (3.9553401e-13 5.2721042e-08 -1.7879408e-12) triclinic box = (-5.3842758e-06 -5.1662207e-06 -5.3870761e-06) to (7.5076541 7.5076539 7.5076541) with tilt (3.9563309e-13 5.2721042e-08 -1.7879408e-12) triclinic box = (-5.3842758e-06 -5.1662207e-06 -5.3870761e-06) to (7.5076541 7.5076539 7.5076541) with tilt (3.9563309e-13 5.2734249e-08 -1.7879408e-12) triclinic box = (-5.3842758e-06 -5.1662207e-06 -5.3870761e-06) to (7.5076541 7.5076539 7.5076541) with tilt (3.9563309e-13 5.2734249e-08 -1.7883887e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18034333 estimated absolute RMS force accuracy = 1.5471923e-05 estimated relative force accuracy = 1.0744656e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.039919575 -11.8722 300415.62 224221.97 300582.44 0.012011785 5517.6748 0.0029391089 -11.8722 300415.62 224221.97 300582.44 0.012011785 5517.6748 0.0029391089 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20856 ave 20856 max 20856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20856 Ave neighs/atom = 1042.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3856242e-06 -5.1662207e-06 -5.3870761e-06) to (7.5095343 7.5076539 7.5076541) with tilt (3.9563309e-13 5.2734249e-08 -1.7883887e-12) triclinic box = (-5.3856242e-06 -5.1675145e-06 -5.3870761e-06) to (7.5095343 7.5095341 7.5076541) with tilt (3.9563309e-13 5.2734249e-08 -1.7883887e-12) triclinic box = (-5.3856242e-06 -5.1675145e-06 -5.3884253e-06) to (7.5095343 7.5095341 7.5095343) with tilt (3.9563309e-13 5.2734249e-08 -1.7883887e-12) triclinic box = (-5.3856242e-06 -5.1675145e-06 -5.3884253e-06) to (7.5095343 7.5095341 7.5095343) with tilt (3.9573217e-13 5.2734249e-08 -1.7883887e-12) triclinic box = (-5.3856242e-06 -5.1675145e-06 -5.3884253e-06) to (7.5095343 7.5095341 7.5095343) with tilt (3.9573217e-13 5.2747455e-08 -1.7883887e-12) triclinic box = (-5.3856242e-06 -5.1675145e-06 -5.3884253e-06) to (7.5095343 7.5095341 7.5095343) with tilt (3.9573217e-13 5.2747455e-08 -1.7888366e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18034073 estimated absolute RMS force accuracy = 1.5471146e-05 estimated relative force accuracy = 1.0744116e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.034455965 -11.870971 299663.77 223592.42 299829.9 0.0041911101 5545.5795 -0.0063416017 -11.870971 299663.77 223592.42 299829.9 0.0041911101 5545.5795 -0.0063416017 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20824 ave 20824 max 20824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20824 Ave neighs/atom = 1041.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3869727e-06 -5.1675145e-06 -5.3884253e-06) to (7.5114145 7.5095341 7.5095343) with tilt (3.9573217e-13 5.2747455e-08 -1.7888366e-12) triclinic box = (-5.3869727e-06 -5.1688084e-06 -5.3884253e-06) to (7.5114145 7.5114143 7.5095343) with tilt (3.9573217e-13 5.2747455e-08 -1.7888366e-12) triclinic box = (-5.3869727e-06 -5.1688084e-06 -5.3897744e-06) to (7.5114145 7.5114143 7.5114145) with tilt (3.9573217e-13 5.2747455e-08 -1.7888366e-12) triclinic box = (-5.3869727e-06 -5.1688084e-06 -5.3897744e-06) to (7.5114145 7.5114143 7.5114145) with tilt (3.9583126e-13 5.2747455e-08 -1.7888366e-12) triclinic box = (-5.3869727e-06 -5.1688084e-06 -5.3897744e-06) to (7.5114145 7.5114143 7.5114145) with tilt (3.9583126e-13 5.2760662e-08 -1.7888366e-12) triclinic box = (-5.3869727e-06 -5.1688084e-06 -5.3897744e-06) to (7.5114145 7.5114143 7.5114145) with tilt (3.9583126e-13 5.2760662e-08 -1.7892845e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18033812 estimated absolute RMS force accuracy = 1.5470369e-05 estimated relative force accuracy = 1.0743577e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.029011606 -11.869745 298916.36 222966.48 299081.87 -0.0077214789 5573.1993 7.0547202e-05 -11.869745 298916.36 222966.48 299081.87 -0.0077214789 5573.1993 7.0547202e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20796 ave 20796 max 20796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20796 Ave neighs/atom = 1039.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3883211e-06 -5.1688084e-06 -5.3897744e-06) to (7.5132947 7.5114143 7.5114145) with tilt (3.9583126e-13 5.2760662e-08 -1.7892845e-12) triclinic box = (-5.3883211e-06 -5.1701022e-06 -5.3897744e-06) to (7.5132947 7.5132945 7.5114145) with tilt (3.9583126e-13 5.2760662e-08 -1.7892845e-12) triclinic box = (-5.3883211e-06 -5.1701022e-06 -5.3911235e-06) to (7.5132947 7.5132945 7.5132947) with tilt (3.9583126e-13 5.2760662e-08 -1.7892845e-12) triclinic box = (-5.3883211e-06 -5.1701022e-06 -5.3911235e-06) to (7.5132947 7.5132945 7.5132947) with tilt (3.9593034e-13 5.2760662e-08 -1.7892845e-12) triclinic box = (-5.3883211e-06 -5.1701022e-06 -5.3911235e-06) to (7.5132947 7.5132945 7.5132947) with tilt (3.9593034e-13 5.2773869e-08 -1.7892845e-12) triclinic box = (-5.3883211e-06 -5.1701022e-06 -5.3911235e-06) to (7.5132947 7.5132945 7.5132947) with tilt (3.9593034e-13 5.2773869e-08 -1.7897323e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18033552 estimated absolute RMS force accuracy = 1.5469594e-05 estimated relative force accuracy = 1.0743038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.023578079 -11.868519 298168.68 222340.54 298333.67 -0.012163715 5600.778 0.0067293975 -11.868519 298168.68 222340.54 298333.67 -0.012163715 5600.778 0.0067293975 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20760 ave 20760 max 20760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20760 Ave neighs/atom = 1038 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3896695e-06 -5.1701022e-06 -5.3911235e-06) to (7.5151749 7.5132945 7.5132947) with tilt (3.9593034e-13 5.2773869e-08 -1.7897323e-12) triclinic box = (-5.3896695e-06 -5.171396e-06 -5.3911235e-06) to (7.5151749 7.5151747 7.5132947) with tilt (3.9593034e-13 5.2773869e-08 -1.7897323e-12) triclinic box = (-5.3896695e-06 -5.171396e-06 -5.3924727e-06) to (7.5151749 7.5151747 7.5151749) with tilt (3.9593034e-13 5.2773869e-08 -1.7897323e-12) triclinic box = (-5.3896695e-06 -5.171396e-06 -5.3924727e-06) to (7.5151749 7.5151747 7.5151749) with tilt (3.9602942e-13 5.2773869e-08 -1.7897323e-12) triclinic box = (-5.3896695e-06 -5.171396e-06 -5.3924727e-06) to (7.5151749 7.5151747 7.5151749) with tilt (3.9602942e-13 5.2787075e-08 -1.7897323e-12) triclinic box = (-5.3896695e-06 -5.171396e-06 -5.3924727e-06) to (7.5151749 7.5151747 7.5151749) with tilt (3.9602942e-13 5.2787075e-08 -1.7901802e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18033292 estimated absolute RMS force accuracy = 1.5468819e-05 estimated relative force accuracy = 1.07425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.018159223 -11.86729 297421.87 221716.01 297586.59 0.0020015909 5628.0384 0.006276612 -11.86729 297421.87 221716.01 297586.59 0.0020015909 5628.0384 0.006276612 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20696 ave 20696 max 20696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20696 Ave neighs/atom = 1034.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.391018e-06 -5.171396e-06 -5.3924727e-06) to (7.5170551 7.5151747 7.5151749) with tilt (3.9602942e-13 5.2787075e-08 -1.7901802e-12) triclinic box = (-5.391018e-06 -5.1726898e-06 -5.3924727e-06) to (7.5170551 7.5170549 7.5151749) with tilt (3.9602942e-13 5.2787075e-08 -1.7901802e-12) triclinic box = (-5.391018e-06 -5.1726898e-06 -5.3938218e-06) to (7.5170551 7.5170549 7.5170551) with tilt (3.9602942e-13 5.2787075e-08 -1.7901802e-12) triclinic box = (-5.391018e-06 -5.1726898e-06 -5.3938218e-06) to (7.5170551 7.5170549 7.5170551) with tilt (3.961285e-13 5.2787075e-08 -1.7901802e-12) triclinic box = (-5.391018e-06 -5.1726898e-06 -5.3938218e-06) to (7.5170551 7.5170549 7.5170551) with tilt (3.961285e-13 5.2800282e-08 -1.7901802e-12) triclinic box = (-5.391018e-06 -5.1726898e-06 -5.3938218e-06) to (7.5170551 7.5170549 7.5170551) with tilt (3.961285e-13 5.2800282e-08 -1.7906281e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18033032 estimated absolute RMS force accuracy = 1.5468044e-05 estimated relative force accuracy = 1.0741962e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.012755205 -11.866062 296676.24 221093.91 296840.63 -0.01291479 5655.7134 -0.0062309039 -11.866062 296676.24 221093.91 296840.63 -0.01291479 5655.7134 -0.0062309039 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20672 ave 20672 max 20672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20672 Ave neighs/atom = 1033.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3923664e-06 -5.1726898e-06 -5.3938218e-06) to (7.5189353 7.5170549 7.5170551) with tilt (3.961285e-13 5.2800282e-08 -1.7906281e-12) triclinic box = (-5.3923664e-06 -5.1739836e-06 -5.3938218e-06) to (7.5189353 7.5189351 7.5170551) with tilt (3.961285e-13 5.2800282e-08 -1.7906281e-12) triclinic box = (-5.3923664e-06 -5.1739836e-06 -5.3951709e-06) to (7.5189353 7.5189351 7.5189353) with tilt (3.961285e-13 5.2800282e-08 -1.7906281e-12) triclinic box = (-5.3923664e-06 -5.1739836e-06 -5.3951709e-06) to (7.5189353 7.5189351 7.5189353) with tilt (3.9622758e-13 5.2800282e-08 -1.7906281e-12) triclinic box = (-5.3923664e-06 -5.1739836e-06 -5.3951709e-06) to (7.5189353 7.5189351 7.5189353) with tilt (3.9622758e-13 5.2813489e-08 -1.7906281e-12) triclinic box = (-5.3923664e-06 -5.1739836e-06 -5.3951709e-06) to (7.5189353 7.5189351 7.5189353) with tilt (3.9622758e-13 5.2813489e-08 -1.791076e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032772 estimated absolute RMS force accuracy = 1.546727e-05 estimated relative force accuracy = 1.0741425e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.0073602966 -11.864826 295933.54 220472.59 296097.71 -0.0096570579 5682.9243 0.0014980533 -11.864826 295933.54 220472.59 296097.71 -0.0096570579 5682.9243 0.0014980533 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20636 ave 20636 max 20636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20636 Ave neighs/atom = 1031.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3937148e-06 -5.1739836e-06 -5.3951709e-06) to (7.5208155 7.5189351 7.5189353) with tilt (3.9622758e-13 5.2813489e-08 -1.791076e-12) triclinic box = (-5.3937148e-06 -5.1752775e-06 -5.3951709e-06) to (7.5208155 7.5208153 7.5189353) with tilt (3.9622758e-13 5.2813489e-08 -1.791076e-12) triclinic box = (-5.3937148e-06 -5.1752775e-06 -5.3965201e-06) to (7.5208155 7.5208153 7.5208155) with tilt (3.9622758e-13 5.2813489e-08 -1.791076e-12) triclinic box = (-5.3937148e-06 -5.1752775e-06 -5.3965201e-06) to (7.5208155 7.5208153 7.5208155) with tilt (3.9632666e-13 5.2813489e-08 -1.791076e-12) triclinic box = (-5.3937148e-06 -5.1752775e-06 -5.3965201e-06) to (7.5208155 7.5208153 7.5208155) with tilt (3.9632666e-13 5.2826695e-08 -1.791076e-12) triclinic box = (-5.3937148e-06 -5.1752775e-06 -5.3965201e-06) to (7.5208155 7.5208153 7.5208155) with tilt (3.9632666e-13 5.2826695e-08 -1.7915239e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032512 estimated absolute RMS force accuracy = 1.5466498e-05 estimated relative force accuracy = 1.0740888e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.0026185678 -11.863596 295190.07 219852.24 295355.49 -0.00013874796 5710.2253 -0.008393442 -11.863596 295190.07 219852.24 295355.49 -0.00013874796 5710.2253 -0.008393442 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20632 ave 20632 max 20632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20632 Ave neighs/atom = 1031.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3950632e-06 -5.1752775e-06 -5.3965201e-06) to (7.5226957 7.5208153 7.5208155) with tilt (3.9632666e-13 5.2826695e-08 -1.7915239e-12) triclinic box = (-5.3950632e-06 -5.1765713e-06 -5.3965201e-06) to (7.5226957 7.5226955 7.5208155) with tilt (3.9632666e-13 5.2826695e-08 -1.7915239e-12) triclinic box = (-5.3950632e-06 -5.1765713e-06 -5.3978692e-06) to (7.5226957 7.5226955 7.5226957) with tilt (3.9632666e-13 5.2826695e-08 -1.7915239e-12) triclinic box = (-5.3950632e-06 -5.1765713e-06 -5.3978692e-06) to (7.5226957 7.5226955 7.5226957) with tilt (3.9642575e-13 5.2826695e-08 -1.7915239e-12) triclinic box = (-5.3950632e-06 -5.1765713e-06 -5.3978692e-06) to (7.5226957 7.5226955 7.5226957) with tilt (3.9642575e-13 5.2839902e-08 -1.7915239e-12) triclinic box = (-5.3950632e-06 -5.1765713e-06 -5.3978692e-06) to (7.5226957 7.5226955 7.5226957) with tilt (3.9642575e-13 5.2839902e-08 -1.7919718e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032252 estimated absolute RMS force accuracy = 1.5465725e-05 estimated relative force accuracy = 1.0740352e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.0061433732 -11.862364 294450.06 219233.81 294613.23 0.0072132065 5737.091 0.0038261968 -11.862364 294450.06 219233.81 294613.23 0.0072132065 5737.091 0.0038261968 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20612 ave 20612 max 20612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20612 Ave neighs/atom = 1030.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3964117e-06 -5.1765713e-06 -5.3978692e-06) to (7.5245759 7.5226955 7.5226957) with tilt (3.9642575e-13 5.2839902e-08 -1.7919718e-12) triclinic box = (-5.3964117e-06 -5.1778651e-06 -5.3978692e-06) to (7.5245759 7.5245757 7.5226957) with tilt (3.9642575e-13 5.2839902e-08 -1.7919718e-12) triclinic box = (-5.3964117e-06 -5.1778651e-06 -5.3992183e-06) to (7.5245759 7.5245757 7.5245759) with tilt (3.9642575e-13 5.2839902e-08 -1.7919718e-12) triclinic box = (-5.3964117e-06 -5.1778651e-06 -5.3992183e-06) to (7.5245759 7.5245757 7.5245759) with tilt (3.9652483e-13 5.2839902e-08 -1.7919718e-12) triclinic box = (-5.3964117e-06 -5.1778651e-06 -5.3992183e-06) to (7.5245759 7.5245757 7.5245759) with tilt (3.9652483e-13 5.2853109e-08 -1.7919718e-12) triclinic box = (-5.3964117e-06 -5.1778651e-06 -5.3992183e-06) to (7.5245759 7.5245757 7.5245759) with tilt (3.9652483e-13 5.2853109e-08 -1.7924196e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18031992 estimated absolute RMS force accuracy = 1.5464954e-05 estimated relative force accuracy = 1.0739816e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.011049098 -11.861115 293712.6 218616.56 293875.09 0.0005055476 5764.2648 0.0044189897 -11.861115 293712.6 218616.56 293875.09 0.0005055476 5764.2648 0.0044189897 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20584 ave 20584 max 20584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20584 Ave neighs/atom = 1029.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3977601e-06 -5.1778651e-06 -5.3992183e-06) to (7.5264561 7.5245757 7.5245759) with tilt (3.9652483e-13 5.2853109e-08 -1.7924196e-12) triclinic box = (-5.3977601e-06 -5.1791589e-06 -5.3992183e-06) to (7.5264561 7.5264559 7.5245759) with tilt (3.9652483e-13 5.2853109e-08 -1.7924196e-12) triclinic box = (-5.3977601e-06 -5.1791589e-06 -5.4005674e-06) to (7.5264561 7.5264559 7.5264561) with tilt (3.9652483e-13 5.2853109e-08 -1.7924196e-12) triclinic box = (-5.3977601e-06 -5.1791589e-06 -5.4005674e-06) to (7.5264561 7.5264559 7.5264561) with tilt (3.9662391e-13 5.2853109e-08 -1.7924196e-12) triclinic box = (-5.3977601e-06 -5.1791589e-06 -5.4005674e-06) to (7.5264561 7.5264559 7.5264561) with tilt (3.9662391e-13 5.2866315e-08 -1.7924196e-12) triclinic box = (-5.3977601e-06 -5.1791589e-06 -5.4005674e-06) to (7.5264561 7.5264559 7.5264561) with tilt (3.9662391e-13 5.2866315e-08 -1.7928675e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18031732 estimated absolute RMS force accuracy = 1.5464183e-05 estimated relative force accuracy = 1.0739281e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.015951359 -11.85988 292976.06 218001.12 293138.7 0.014234411 5791.1102 0.0086154522 -11.85988 292976.06 218001.12 293138.7 0.014234411 5791.1102 0.0086154522 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20576 ave 20576 max 20576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20576 Ave neighs/atom = 1028.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.3991085e-06 -5.1791589e-06 -5.4005674e-06) to (7.5283363 7.5264559 7.5264561) with tilt (3.9662391e-13 5.2866315e-08 -1.7928675e-12) triclinic box = (-5.3991085e-06 -5.1804527e-06 -5.4005674e-06) to (7.5283363 7.5283361 7.5264561) with tilt (3.9662391e-13 5.2866315e-08 -1.7928675e-12) triclinic box = (-5.3991085e-06 -5.1804527e-06 -5.4019166e-06) to (7.5283363 7.5283361 7.5283363) with tilt (3.9662391e-13 5.2866315e-08 -1.7928675e-12) triclinic box = (-5.3991085e-06 -5.1804527e-06 -5.4019166e-06) to (7.5283363 7.5283361 7.5283363) with tilt (3.9672299e-13 5.2866315e-08 -1.7928675e-12) triclinic box = (-5.3991085e-06 -5.1804527e-06 -5.4019166e-06) to (7.5283363 7.5283361 7.5283363) with tilt (3.9672299e-13 5.2879522e-08 -1.7928675e-12) triclinic box = (-5.3991085e-06 -5.1804527e-06 -5.4019166e-06) to (7.5283363 7.5283361 7.5283363) with tilt (3.9672299e-13 5.2879522e-08 -1.7933154e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18031473 estimated absolute RMS force accuracy = 1.5463413e-05 estimated relative force accuracy = 1.0738746e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.020837885 -11.85864 292241.3 217386.76 292403.39 0.00027237965 5817.9172 -0.0062113797 -11.85864 292241.3 217386.76 292403.39 0.00027237965 5817.9172 -0.0062113797 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20544 ave 20544 max 20544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20544 Ave neighs/atom = 1027.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.400457e-06 -5.1804527e-06 -5.4019166e-06) to (7.5302165 7.5283361 7.5283363) with tilt (3.9672299e-13 5.2879522e-08 -1.7933154e-12) triclinic box = (-5.400457e-06 -5.1817466e-06 -5.4019166e-06) to (7.5302165 7.5302163 7.5283363) with tilt (3.9672299e-13 5.2879522e-08 -1.7933154e-12) triclinic box = (-5.400457e-06 -5.1817466e-06 -5.4032657e-06) to (7.5302165 7.5302163 7.5302165) with tilt (3.9672299e-13 5.2879522e-08 -1.7933154e-12) triclinic box = (-5.400457e-06 -5.1817466e-06 -5.4032657e-06) to (7.5302165 7.5302163 7.5302165) with tilt (3.9682207e-13 5.2879522e-08 -1.7933154e-12) triclinic box = (-5.400457e-06 -5.1817466e-06 -5.4032657e-06) to (7.5302165 7.5302163 7.5302165) with tilt (3.9682207e-13 5.2892729e-08 -1.7933154e-12) triclinic box = (-5.400457e-06 -5.1817466e-06 -5.4032657e-06) to (7.5302165 7.5302163 7.5302165) with tilt (3.9682207e-13 5.2892729e-08 -1.7937633e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18031213 estimated absolute RMS force accuracy = 1.5462644e-05 estimated relative force accuracy = 1.0738212e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.025714234 -11.857399 291507.44 216773.67 291669.12 -0.0072963763 5844.6142 0.0010206711 -11.857399 291507.44 216773.67 291669.12 -0.0072963763 5844.6142 0.0010206711 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20528 ave 20528 max 20528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20528 Ave neighs/atom = 1026.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4018054e-06 -5.1817466e-06 -5.4032657e-06) to (7.5320967 7.5302163 7.5302165) with tilt (3.9682207e-13 5.2892729e-08 -1.7937633e-12) triclinic box = (-5.4018054e-06 -5.1830404e-06 -5.4032657e-06) to (7.5320967 7.5320965 7.5302165) with tilt (3.9682207e-13 5.2892729e-08 -1.7937633e-12) triclinic box = (-5.4018054e-06 -5.1830404e-06 -5.4046148e-06) to (7.5320967 7.5320965 7.5320967) with tilt (3.9682207e-13 5.2892729e-08 -1.7937633e-12) triclinic box = (-5.4018054e-06 -5.1830404e-06 -5.4046148e-06) to (7.5320967 7.5320965 7.5320967) with tilt (3.9692115e-13 5.2892729e-08 -1.7937633e-12) triclinic box = (-5.4018054e-06 -5.1830404e-06 -5.4046148e-06) to (7.5320967 7.5320965 7.5320967) with tilt (3.9692115e-13 5.2905935e-08 -1.7937633e-12) triclinic box = (-5.4018054e-06 -5.1830404e-06 -5.4046148e-06) to (7.5320967 7.5320965 7.5320967) with tilt (3.9692115e-13 5.2905935e-08 -1.7942112e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18030953 estimated absolute RMS force accuracy = 1.5461876e-05 estimated relative force accuracy = 1.0737678e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.030697456 -11.856147 290776.39 216163.16 290938.04 -0.00046417471 5871.603 0.0013339486 -11.856147 290776.39 216163.16 290938.04 -0.00046417471 5871.603 0.0013339486 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20520 ave 20520 max 20520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20520 Ave neighs/atom = 1026 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4031538e-06 -5.1830404e-06 -5.4046148e-06) to (7.5339769 7.5320965 7.5320967) with tilt (3.9692115e-13 5.2905935e-08 -1.7942112e-12) triclinic box = (-5.4031538e-06 -5.1843342e-06 -5.4046148e-06) to (7.5339769 7.5339767 7.5320967) with tilt (3.9692115e-13 5.2905935e-08 -1.7942112e-12) triclinic box = (-5.4031538e-06 -5.1843342e-06 -5.405964e-06) to (7.5339769 7.5339767 7.5339769) with tilt (3.9692115e-13 5.2905935e-08 -1.7942112e-12) triclinic box = (-5.4031538e-06 -5.1843342e-06 -5.405964e-06) to (7.5339769 7.5339767 7.5339769) with tilt (3.9702024e-13 5.2905935e-08 -1.7942112e-12) triclinic box = (-5.4031538e-06 -5.1843342e-06 -5.405964e-06) to (7.5339769 7.5339767 7.5339769) with tilt (3.9702024e-13 5.2919142e-08 -1.7942112e-12) triclinic box = (-5.4031538e-06 -5.1843342e-06 -5.405964e-06) to (7.5339769 7.5339767 7.5339769) with tilt (3.9702024e-13 5.2919142e-08 -1.794659e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18030694 estimated absolute RMS force accuracy = 1.5461108e-05 estimated relative force accuracy = 1.0737145e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.035991128 -11.854904 290047.15 215552.8 290208.02 -0.00037206345 5898.0055 0.0069518647 -11.854904 290047.15 215552.8 290208.02 -0.00037206345 5898.0055 0.0069518647 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20480 ave 20480 max 20480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20480 Ave neighs/atom = 1024 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4045022e-06 -5.1843342e-06 -5.405964e-06) to (7.5358571 7.5339767 7.5339769) with tilt (3.9702024e-13 5.2919142e-08 -1.794659e-12) triclinic box = (-5.4045022e-06 -5.185628e-06 -5.405964e-06) to (7.5358571 7.5358569 7.5339769) with tilt (3.9702024e-13 5.2919142e-08 -1.794659e-12) triclinic box = (-5.4045022e-06 -5.185628e-06 -5.4073131e-06) to (7.5358571 7.5358569 7.5358571) with tilt (3.9702024e-13 5.2919142e-08 -1.794659e-12) triclinic box = (-5.4045022e-06 -5.185628e-06 -5.4073131e-06) to (7.5358571 7.5358569 7.5358571) with tilt (3.9711932e-13 5.2919142e-08 -1.794659e-12) triclinic box = (-5.4045022e-06 -5.185628e-06 -5.4073131e-06) to (7.5358571 7.5358569 7.5358571) with tilt (3.9711932e-13 5.2932349e-08 -1.794659e-12) triclinic box = (-5.4045022e-06 -5.185628e-06 -5.4073131e-06) to (7.5358571 7.5358569 7.5358571) with tilt (3.9711932e-13 5.2932349e-08 -1.7951069e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18030434 estimated absolute RMS force accuracy = 1.5460341e-05 estimated relative force accuracy = 1.0736612e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.041271574 -11.853661 289318.09 214944.12 289478.81 -0.001931498 5924.5505 -0.0028126839 -11.853661 289318.09 214944.12 289478.81 -0.001931498 5924.5505 -0.0028126839 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20480 ave 20480 max 20480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20480 Ave neighs/atom = 1024 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4058507e-06 -5.185628e-06 -5.4073131e-06) to (7.5377373 7.5358569 7.5358571) with tilt (3.9711932e-13 5.2932349e-08 -1.7951069e-12) triclinic box = (-5.4058507e-06 -5.1869218e-06 -5.4073131e-06) to (7.5377373 7.5377371 7.5358571) with tilt (3.9711932e-13 5.2932349e-08 -1.7951069e-12) triclinic box = (-5.4058507e-06 -5.1869218e-06 -5.4086622e-06) to (7.5377373 7.5377371 7.5377373) with tilt (3.9711932e-13 5.2932349e-08 -1.7951069e-12) triclinic box = (-5.4058507e-06 -5.1869218e-06 -5.4086622e-06) to (7.5377373 7.5377371 7.5377373) with tilt (3.972184e-13 5.2932349e-08 -1.7951069e-12) triclinic box = (-5.4058507e-06 -5.1869218e-06 -5.4086622e-06) to (7.5377373 7.5377371 7.5377373) with tilt (3.972184e-13 5.2945555e-08 -1.7951069e-12) triclinic box = (-5.4058507e-06 -5.1869218e-06 -5.4086622e-06) to (7.5377373 7.5377371 7.5377373) with tilt (3.972184e-13 5.2945555e-08 -1.7955548e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18030175 estimated absolute RMS force accuracy = 1.5459574e-05 estimated relative force accuracy = 1.073608e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.046540978 -11.852402 288591.63 214338.68 288752.59 -0.017054049 5951.737 0.00090924619 -11.852402 288591.63 214338.68 288752.59 -0.017054049 5951.737 0.00090924619 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20480 ave 20480 max 20480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20480 Ave neighs/atom = 1024 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4071991e-06 -5.1869218e-06 -5.4086622e-06) to (7.5396175 7.5377371 7.5377373) with tilt (3.972184e-13 5.2945555e-08 -1.7955548e-12) triclinic box = (-5.4071991e-06 -5.1882157e-06 -5.4086622e-06) to (7.5396175 7.5396173 7.5377373) with tilt (3.972184e-13 5.2945555e-08 -1.7955548e-12) triclinic box = (-5.4071991e-06 -5.1882157e-06 -5.4100114e-06) to (7.5396175 7.5396173 7.5396175) with tilt (3.972184e-13 5.2945555e-08 -1.7955548e-12) triclinic box = (-5.4071991e-06 -5.1882157e-06 -5.4100114e-06) to (7.5396175 7.5396173 7.5396175) with tilt (3.9731748e-13 5.2945555e-08 -1.7955548e-12) triclinic box = (-5.4071991e-06 -5.1882157e-06 -5.4100114e-06) to (7.5396175 7.5396173 7.5396175) with tilt (3.9731748e-13 5.2958762e-08 -1.7955548e-12) triclinic box = (-5.4071991e-06 -5.1882157e-06 -5.4100114e-06) to (7.5396175 7.5396173 7.5396175) with tilt (3.9731748e-13 5.2958762e-08 -1.7960027e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18029915 estimated absolute RMS force accuracy = 1.5458809e-05 estimated relative force accuracy = 1.0735549e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.051791415 -11.851148 287867.36 213733.26 288027.29 -0.013040567 5977.9909 -0.0011190519 -11.851148 287867.36 213733.26 288027.29 -0.013040567 5977.9909 -0.0011190519 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20460 ave 20460 max 20460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20460 Ave neighs/atom = 1023 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4085475e-06 -5.1882157e-06 -5.4100114e-06) to (7.5414977 7.5396173 7.5396175) with tilt (3.9731748e-13 5.2958762e-08 -1.7960027e-12) triclinic box = (-5.4085475e-06 -5.1895095e-06 -5.4100114e-06) to (7.5414977 7.5414975 7.5396175) with tilt (3.9731748e-13 5.2958762e-08 -1.7960027e-12) triclinic box = (-5.4085475e-06 -5.1895095e-06 -5.4113605e-06) to (7.5414977 7.5414975 7.5414977) with tilt (3.9731748e-13 5.2958762e-08 -1.7960027e-12) triclinic box = (-5.4085475e-06 -5.1895095e-06 -5.4113605e-06) to (7.5414977 7.5414975 7.5414977) with tilt (3.9741656e-13 5.2958762e-08 -1.7960027e-12) triclinic box = (-5.4085475e-06 -5.1895095e-06 -5.4113605e-06) to (7.5414977 7.5414975 7.5414977) with tilt (3.9741656e-13 5.2971969e-08 -1.7960027e-12) triclinic box = (-5.4085475e-06 -5.1895095e-06 -5.4113605e-06) to (7.5414977 7.5414975 7.5414977) with tilt (3.9741656e-13 5.2971969e-08 -1.7964506e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18029656 estimated absolute RMS force accuracy = 1.5458044e-05 estimated relative force accuracy = 1.0735017e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.057028853 -11.8499 287144.02 213128.64 287303.28 -0.01883863 6004.0468 0.0044234779 -11.8499 287144.02 213128.64 287303.28 -0.01883863 6004.0468 0.0044234779 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20416 ave 20416 max 20416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20416 Ave neighs/atom = 1020.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.409896e-06 -5.1895095e-06 -5.4113605e-06) to (7.5433779 7.5414975 7.5414977) with tilt (3.9741656e-13 5.2971969e-08 -1.7964506e-12) triclinic box = (-5.409896e-06 -5.1908033e-06 -5.4113605e-06) to (7.5433779 7.5433777 7.5414977) with tilt (3.9741656e-13 5.2971969e-08 -1.7964506e-12) triclinic box = (-5.409896e-06 -5.1908033e-06 -5.4127096e-06) to (7.5433779 7.5433777 7.543378) with tilt (3.9741656e-13 5.2971969e-08 -1.7964506e-12) triclinic box = (-5.409896e-06 -5.1908033e-06 -5.4127096e-06) to (7.5433779 7.5433777 7.543378) with tilt (3.9751564e-13 5.2971969e-08 -1.7964506e-12) triclinic box = (-5.409896e-06 -5.1908033e-06 -5.4127096e-06) to (7.5433779 7.5433777 7.543378) with tilt (3.9751564e-13 5.2985175e-08 -1.7964506e-12) triclinic box = (-5.409896e-06 -5.1908033e-06 -5.4127096e-06) to (7.5433779 7.5433777 7.543378) with tilt (3.9751564e-13 5.2985175e-08 -1.7968984e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18029397 estimated absolute RMS force accuracy = 1.545728e-05 estimated relative force accuracy = 1.0734487e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.062258903 -11.848647 286422.12 212526.38 286580.69 0.00022175832 6029.9096 -0.0044703897 -11.848647 286422.12 212526.38 286580.69 0.00022175832 6029.9096 -0.0044703897 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20384 ave 20384 max 20384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20384 Ave neighs/atom = 1019.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4112444e-06 -5.1908033e-06 -5.4127096e-06) to (7.5452582 7.5433777 7.543378) with tilt (3.9751564e-13 5.2985175e-08 -1.7968984e-12) triclinic box = (-5.4112444e-06 -5.1920971e-06 -5.4127096e-06) to (7.5452582 7.5452579 7.543378) with tilt (3.9751564e-13 5.2985175e-08 -1.7968984e-12) triclinic box = (-5.4112444e-06 -5.1920971e-06 -5.4140587e-06) to (7.5452582 7.5452579 7.5452582) with tilt (3.9751564e-13 5.2985175e-08 -1.7968984e-12) triclinic box = (-5.4112444e-06 -5.1920971e-06 -5.4140587e-06) to (7.5452582 7.5452579 7.5452582) with tilt (3.9761473e-13 5.2985175e-08 -1.7968984e-12) triclinic box = (-5.4112444e-06 -5.1920971e-06 -5.4140587e-06) to (7.5452582 7.5452579 7.5452582) with tilt (3.9761473e-13 5.2998382e-08 -1.7968984e-12) triclinic box = (-5.4112444e-06 -5.1920971e-06 -5.4140587e-06) to (7.5452582 7.5452579 7.5452582) with tilt (3.9761473e-13 5.2998382e-08 -1.7973463e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18029138 estimated absolute RMS force accuracy = 1.5456516e-05 estimated relative force accuracy = 1.0733956e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.067460492 -11.847378 285702.29 211924.76 285861.13 0.0099193699 6055.7721 -0.0053685218 -11.847378 285702.29 211924.76 285861.13 0.0099193699 6055.7721 -0.0053685218 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20368 ave 20368 max 20368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20368 Ave neighs/atom = 1018.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4125928e-06 -5.1920971e-06 -5.4140587e-06) to (7.5471384 7.5452579 7.5452582) with tilt (3.9761473e-13 5.2998382e-08 -1.7973463e-12) triclinic box = (-5.4125928e-06 -5.1933909e-06 -5.4140587e-06) to (7.5471384 7.5471381 7.5452582) with tilt (3.9761473e-13 5.2998382e-08 -1.7973463e-12) triclinic box = (-5.4125928e-06 -5.1933909e-06 -5.4154079e-06) to (7.5471384 7.5471381 7.5471384) with tilt (3.9761473e-13 5.2998382e-08 -1.7973463e-12) triclinic box = (-5.4125928e-06 -5.1933909e-06 -5.4154079e-06) to (7.5471384 7.5471381 7.5471384) with tilt (3.9771381e-13 5.2998382e-08 -1.7973463e-12) triclinic box = (-5.4125928e-06 -5.1933909e-06 -5.4154079e-06) to (7.5471384 7.5471381 7.5471384) with tilt (3.9771381e-13 5.3011589e-08 -1.7973463e-12) triclinic box = (-5.4125928e-06 -5.1933909e-06 -5.4154079e-06) to (7.5471384 7.5471381 7.5471384) with tilt (3.9771381e-13 5.3011589e-08 -1.7977942e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18028879 estimated absolute RMS force accuracy = 1.5455754e-05 estimated relative force accuracy = 1.0733427e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.072659284 -11.846123 284983.46 211325.38 285142.45 -0.017681528 6081.4285 0.0084207021 -11.846123 284983.46 211325.38 285142.45 -0.017681528 6081.4285 0.0084207021 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20324 ave 20324 max 20324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20324 Ave neighs/atom = 1016.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4139412e-06 -5.1933909e-06 -5.4154079e-06) to (7.5490186 7.5471381 7.5471384) with tilt (3.9771381e-13 5.3011589e-08 -1.7977942e-12) triclinic box = (-5.4139412e-06 -5.1946848e-06 -5.4154079e-06) to (7.5490186 7.5490183 7.5471384) with tilt (3.9771381e-13 5.3011589e-08 -1.7977942e-12) triclinic box = (-5.4139412e-06 -5.1946848e-06 -5.416757e-06) to (7.5490186 7.5490183 7.5490186) with tilt (3.9771381e-13 5.3011589e-08 -1.7977942e-12) triclinic box = (-5.4139412e-06 -5.1946848e-06 -5.416757e-06) to (7.5490186 7.5490183 7.5490186) with tilt (3.9781289e-13 5.3011589e-08 -1.7977942e-12) triclinic box = (-5.4139412e-06 -5.1946848e-06 -5.416757e-06) to (7.5490186 7.5490183 7.5490186) with tilt (3.9781289e-13 5.3024795e-08 -1.7977942e-12) triclinic box = (-5.4139412e-06 -5.1946848e-06 -5.416757e-06) to (7.5490186 7.5490183 7.5490186) with tilt (3.9781289e-13 5.3024795e-08 -1.7982421e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1802862 estimated absolute RMS force accuracy = 1.5454992e-05 estimated relative force accuracy = 1.0732898e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.077840167 -11.844872 284265.84 210727.24 284423.89 -0.00074578125 6107.1556 -4.972303e-06 -11.844872 284265.84 210727.24 284423.89 -0.00074578125 6107.1556 -4.972303e-06 Loop time of 3.41e-07 on 1 procs for 0 steps with 20 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20312 ave 20312 max 20312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20312 Ave neighs/atom = 1015.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4152897e-06 -5.1946848e-06 -5.416757e-06) to (7.5508988 7.5490183 7.5490186) with tilt (3.9781289e-13 5.3024795e-08 -1.7982421e-12) triclinic box = (-5.4152897e-06 -5.1959786e-06 -5.416757e-06) to (7.5508988 7.5508985 7.5490186) with tilt (3.9781289e-13 5.3024795e-08 -1.7982421e-12) triclinic box = (-5.4152897e-06 -5.1959786e-06 -5.4181061e-06) to (7.5508988 7.5508985 7.5508988) with tilt (3.9781289e-13 5.3024795e-08 -1.7982421e-12) triclinic box = (-5.4152897e-06 -5.1959786e-06 -5.4181061e-06) to (7.5508988 7.5508985 7.5508988) with tilt (3.9791197e-13 5.3024795e-08 -1.7982421e-12) triclinic box = (-5.4152897e-06 -5.1959786e-06 -5.4181061e-06) to (7.5508988 7.5508985 7.5508988) with tilt (3.9791197e-13 5.3038002e-08 -1.7982421e-12) triclinic box = (-5.4152897e-06 -5.1959786e-06 -5.4181061e-06) to (7.5508988 7.5508985 7.5508988) with tilt (3.9791197e-13 5.3038002e-08 -1.79869e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18028361 estimated absolute RMS force accuracy = 1.545423e-05 estimated relative force accuracy = 1.0732369e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.083012769 -11.843597 283550.4 210130.49 283708.53 -0.004244471 6132.1361 0.010296875 -11.843597 283550.4 210130.49 283708.53 -0.004244471 6132.1361 0.010296875 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20304 ave 20304 max 20304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20304 Ave neighs/atom = 1015.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4166381e-06 -5.1959786e-06 -5.4181061e-06) to (7.552779 7.5508985 7.5508988) with tilt (3.9791197e-13 5.3038002e-08 -1.79869e-12) triclinic box = (-5.4166381e-06 -5.1972724e-06 -5.4181061e-06) to (7.552779 7.5527787 7.5508988) with tilt (3.9791197e-13 5.3038002e-08 -1.79869e-12) triclinic box = (-5.4166381e-06 -5.1972724e-06 -5.4194553e-06) to (7.552779 7.5527787 7.552779) with tilt (3.9791197e-13 5.3038002e-08 -1.79869e-12) triclinic box = (-5.4166381e-06 -5.1972724e-06 -5.4194553e-06) to (7.552779 7.5527787 7.552779) with tilt (3.9801105e-13 5.3038002e-08 -1.79869e-12) triclinic box = (-5.4166381e-06 -5.1972724e-06 -5.4194553e-06) to (7.552779 7.5527787 7.552779) with tilt (3.9801105e-13 5.3051209e-08 -1.79869e-12) triclinic box = (-5.4166381e-06 -5.1972724e-06 -5.4194553e-06) to (7.552779 7.5527787 7.552779) with tilt (3.9801105e-13 5.3051209e-08 -1.7991378e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18028102 estimated absolute RMS force accuracy = 1.545347e-05 estimated relative force accuracy = 1.0731841e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.088162756 -11.842333 282836.79 209535.07 282994.62 -0.01038402 6157.9224 -0.0010267914 -11.842333 282836.79 209535.07 282994.62 -0.01038402 6157.9224 -0.0010267914 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20292 ave 20292 max 20292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20292 Ave neighs/atom = 1014.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4179865e-06 -5.1972724e-06 -5.4194553e-06) to (7.5546592 7.5527787 7.552779) with tilt (3.9801105e-13 5.3051209e-08 -1.7991378e-12) triclinic box = (-5.4179865e-06 -5.1985662e-06 -5.4194553e-06) to (7.5546592 7.554659 7.552779) with tilt (3.9801105e-13 5.3051209e-08 -1.7991378e-12) triclinic box = (-5.4179865e-06 -5.1985662e-06 -5.4208044e-06) to (7.5546592 7.554659 7.5546592) with tilt (3.9801105e-13 5.3051209e-08 -1.7991378e-12) triclinic box = (-5.4179865e-06 -5.1985662e-06 -5.4208044e-06) to (7.5546592 7.554659 7.5546592) with tilt (3.9811013e-13 5.3051209e-08 -1.7991378e-12) triclinic box = (-5.4179865e-06 -5.1985662e-06 -5.4208044e-06) to (7.5546592 7.554659 7.5546592) with tilt (3.9811013e-13 5.3064415e-08 -1.7991378e-12) triclinic box = (-5.4179865e-06 -5.1985662e-06 -5.4208044e-06) to (7.5546592 7.554659 7.5546592) with tilt (3.9811013e-13 5.3064415e-08 -1.7995857e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027843 estimated absolute RMS force accuracy = 1.545271e-05 estimated relative force accuracy = 1.0731313e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.093307621 -11.841077 282123.73 208940.18 282280.52 -0.014259295 6182.7521 -0.0010307931 -11.841077 282123.73 208940.18 282280.52 -0.014259295 6182.7521 -0.0010307931 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20280 ave 20280 max 20280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20280 Ave neighs/atom = 1014 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.419335e-06 -5.1985662e-06 -5.4208044e-06) to (7.5565394 7.554659 7.5546592) with tilt (3.9811013e-13 5.3064415e-08 -1.7995857e-12) triclinic box = (-5.419335e-06 -5.19986e-06 -5.4208044e-06) to (7.5565394 7.5565392 7.5546592) with tilt (3.9811013e-13 5.3064415e-08 -1.7995857e-12) triclinic box = (-5.419335e-06 -5.19986e-06 -5.4221535e-06) to (7.5565394 7.5565392 7.5565394) with tilt (3.9811013e-13 5.3064415e-08 -1.7995857e-12) triclinic box = (-5.419335e-06 -5.19986e-06 -5.4221535e-06) to (7.5565394 7.5565392 7.5565394) with tilt (3.9820922e-13 5.3064415e-08 -1.7995857e-12) triclinic box = (-5.419335e-06 -5.19986e-06 -5.4221535e-06) to (7.5565394 7.5565392 7.5565394) with tilt (3.9820922e-13 5.3077622e-08 -1.7995857e-12) triclinic box = (-5.419335e-06 -5.19986e-06 -5.4221535e-06) to (7.5565394 7.5565392 7.5565394) with tilt (3.9820922e-13 5.3077622e-08 -1.8000336e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027584 estimated absolute RMS force accuracy = 1.5451951e-05 estimated relative force accuracy = 1.0730786e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.098430574 -11.839805 281412.98 208347.57 281569.6 0.004521903 6207.99 -0.0040226716 -11.839805 281412.98 208347.57 281569.6 0.004521903 6207.99 -0.0040226716 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20264 ave 20264 max 20264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20264 Ave neighs/atom = 1013.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4206834e-06 -5.19986e-06 -5.4221535e-06) to (7.5584196 7.5565392 7.5565394) with tilt (3.9820922e-13 5.3077622e-08 -1.8000336e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4221535e-06) to (7.5584196 7.5584194 7.5565394) with tilt (3.9820922e-13 5.3077622e-08 -1.8000336e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.9820922e-13 5.3077622e-08 -1.8000336e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3077622e-08 -1.8000336e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3090829e-08 -1.8000336e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3090829e-08 -1.8004815e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027325 estimated absolute RMS force accuracy = 1.5451192e-05 estimated relative force accuracy = 1.0730259e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0.10354742 -11.838533 280704.15 207756.23 280860.47 0.0036024687 6233.4531 0.0033651463 -11.838533 280704.15 207756.23 280860.47 0.0036024687 6233.4531 0.0033651463 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20256 Ave neighs/atom = 1012.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 256440.28181041785865 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3090829e-08 -1.8004815e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3090829e-08 -1.8004815e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3090829e-08 -1.8004815e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3090829e-08 -1.8004815e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3090829e-08 -1.8004815e-12) triclinic box = (-5.4206834e-06 -5.2011539e-06 -5.4235027e-06) to (7.5584196 7.5584194 7.5584196) with tilt (3.983083e-13 5.3090829e-08 -1.8004815e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027325 estimated absolute RMS force accuracy = 1.5451192e-05 estimated relative force accuracy = 1.0730259e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3564 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3564 0 -11.838533 280704.15 207756.23 280860.47 0.0036024684 6233.4531 0.0033651464 -11.838533 280704.15 207756.23 280860.47 0.0036024684 6233.4531 0.0033651464 3567 0 -11.838533 280704.07 207756.19 280860.34 -0.0057230775 6233.4504 0.0051903777 -11.838533 280704.07 207756.19 280860.34 -0.0057230775 6233.4504 0.0051903777 Loop time of 0.0349035 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8385328425357 -11.8385331855708 -11.8385331855708 Force two-norm initial, final = 120.79106 120.79103 Force max component initial, final = 75.692035 75.692004 Final line search alpha, max atom move = 1.0079525e-11 7.6293945e-10 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029754 | 0.029754 | 0.029754 | 0.0 | 85.25 Bond | 1.268e-05 | 1.268e-05 | 1.268e-05 | 0.0 | 0.04 Kspace | 0.00022212 | 0.00022212 | 0.00022212 | 0.0 | 0.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 5.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.402e-06 | 8.402e-06 | 8.402e-06 | 0.0 | 0.02 Other | | 0.002868 | | | 8.22 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20256 Ave neighs/atom = 1012.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027325 estimated absolute RMS force accuracy = 1.5451192e-05 estimated relative force accuracy = 1.0730259e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3567 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3567 0.10354814 -11.838533 280693.34 207756.19 280844.84 -0.0056934134 6233.069 0.0049200193 -11.838533 280693.34 207756.19 280844.84 -0.0056934134 6233.069 0.0049200193 3608 0.0023525782 -11.838855 284853.51 208774.32 285000.55 0.0067727161 5640.6756 -0.013610011 -11.838855 284853.51 208774.32 285000.55 0.0067727161 5640.6756 -0.013610011 Loop time of 0.0281482 on 1 procs for 41 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.8385331855709 -11.8388578203126 -11.8388551361231 Force two-norm initial, final = 0.44030218 0.0076324849 Force max component initial, final = 0.10354814 0.0023525782 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025959 | 0.025959 | 0.025959 | 0.0 | 92.22 Bond | 9.579e-06 | 9.579e-06 | 9.579e-06 | 0.0 | 0.03 Kspace | 0.00018357 | 0.00018357 | 0.00018357 | 0.0 | 0.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 6.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001683 | | | 0.60 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20256 Ave neighs/atom = 1012.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 88 =========================== Changing box ... triclinic box = (-5.4623963e-06 -5.2523444e-06 -5.4927021e-06) to (7.5206275 7.5584194 7.5584197) with tilt (3.9878394e-13 5.6162453e-08 -1.7976502e-12) triclinic box = (-5.4623963e-06 -5.2260827e-06 -5.4927021e-06) to (7.5206275 7.5206273 7.5584197) with tilt (3.9878394e-13 5.6162453e-08 -1.7976502e-12) triclinic box = (-5.4623963e-06 -5.2260827e-06 -5.4652386e-06) to (7.5206275 7.5206273 7.5206276) with tilt (3.9878394e-13 5.6162453e-08 -1.7976502e-12) triclinic box = (-5.4623963e-06 -5.2260827e-06 -5.4652386e-06) to (7.5206275 7.5206273 7.5206276) with tilt (3.9679002e-13 5.6162453e-08 -1.7976502e-12) triclinic box = (-5.4623963e-06 -5.2260827e-06 -5.4652386e-06) to (7.5206275 7.5206273 7.5206276) with tilt (3.9679002e-13 5.5881641e-08 -1.7976502e-12) triclinic box = (-5.4623963e-06 -5.2260827e-06 -5.4652386e-06) to (7.5206275 7.5206273 7.5206276) with tilt (3.9679002e-13 5.5881641e-08 -1.788662e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032538 estimated absolute RMS force accuracy = 1.5466575e-05 estimated relative force accuracy = 1.0740942e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.11143791 -11.863402 299590.44 220961.48 299743.34 -0.008533566 5107.7864 0.0014406188 -11.863402 299590.44 220961.48 299743.34 -0.008533566 5107.7864 0.0014406188 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20628 ave 20628 max 20628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20628 Ave neighs/atom = 1031.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4637687e-06 -5.2260827e-06 -5.4652386e-06) to (7.5225172 7.5206273 7.5206276) with tilt (3.9679002e-13 5.5881641e-08 -1.788662e-12) triclinic box = (-5.4637687e-06 -5.2273958e-06 -5.4652386e-06) to (7.5225172 7.5225169 7.5206276) with tilt (3.9679002e-13 5.5881641e-08 -1.788662e-12) triclinic box = (-5.4637687e-06 -5.2273958e-06 -5.4666118e-06) to (7.5225172 7.5225169 7.5225172) with tilt (3.9679002e-13 5.5881641e-08 -1.788662e-12) triclinic box = (-5.4637687e-06 -5.2273958e-06 -5.4666118e-06) to (7.5225172 7.5225169 7.5225172) with tilt (3.9688972e-13 5.5881641e-08 -1.788662e-12) triclinic box = (-5.4637687e-06 -5.2273958e-06 -5.4666118e-06) to (7.5225172 7.5225169 7.5225172) with tilt (3.9688972e-13 5.5895682e-08 -1.788662e-12) triclinic box = (-5.4637687e-06 -5.2273958e-06 -5.4666118e-06) to (7.5225172 7.5225169 7.5225172) with tilt (3.9688972e-13 5.5895682e-08 -1.7891114e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032277 estimated absolute RMS force accuracy = 1.5465799e-05 estimated relative force accuracy = 1.0740403e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.10577776 -11.862191 298837.78 220338.42 298990.65 -0.0018347148 5135.3105 -0.00071337454 -11.862191 298837.78 220338.42 298990.65 -0.0018347148 5135.3105 -0.00071337454 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20584 ave 20584 max 20584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20584 Ave neighs/atom = 1029.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4651412e-06 -5.2273958e-06 -5.4666118e-06) to (7.5244068 7.5225169 7.5225172) with tilt (3.9688972e-13 5.5895682e-08 -1.7891114e-12) triclinic box = (-5.4651412e-06 -5.2287089e-06 -5.4666118e-06) to (7.5244068 7.5244065 7.5225172) with tilt (3.9688972e-13 5.5895682e-08 -1.7891114e-12) triclinic box = (-5.4651412e-06 -5.2287089e-06 -5.4679849e-06) to (7.5244068 7.5244065 7.5244068) with tilt (3.9688972e-13 5.5895682e-08 -1.7891114e-12) triclinic box = (-5.4651412e-06 -5.2287089e-06 -5.4679849e-06) to (7.5244068 7.5244065 7.5244068) with tilt (3.9698941e-13 5.5895682e-08 -1.7891114e-12) triclinic box = (-5.4651412e-06 -5.2287089e-06 -5.4679849e-06) to (7.5244068 7.5244065 7.5244068) with tilt (3.9698941e-13 5.5909722e-08 -1.7891114e-12) triclinic box = (-5.4651412e-06 -5.2287089e-06 -5.4679849e-06) to (7.5244068 7.5244065 7.5244068) with tilt (3.9698941e-13 5.5909722e-08 -1.7895608e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18032015 estimated absolute RMS force accuracy = 1.5465023e-05 estimated relative force accuracy = 1.0739864e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.10013348 -11.860975 298086.66 219716.45 298239.38 -0.0084479149 5162.8582 -0.017426114 -11.860975 298086.66 219716.45 298239.38 -0.0084479149 5162.8582 -0.017426114 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20560 ave 20560 max 20560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20560 Ave neighs/atom = 1028 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4665137e-06 -5.2287089e-06 -5.4679849e-06) to (7.5262964 7.5244065 7.5244068) with tilt (3.9698941e-13 5.5909722e-08 -1.7895608e-12) triclinic box = (-5.4665137e-06 -5.230022e-06 -5.4679849e-06) to (7.5262964 7.5262961 7.5244068) with tilt (3.9698941e-13 5.5909722e-08 -1.7895608e-12) triclinic box = (-5.4665137e-06 -5.230022e-06 -5.4693581e-06) to (7.5262964 7.5262961 7.5262964) with tilt (3.9698941e-13 5.5909722e-08 -1.7895608e-12) triclinic box = (-5.4665137e-06 -5.230022e-06 -5.4693581e-06) to (7.5262964 7.5262961 7.5262964) with tilt (3.9708911e-13 5.5909722e-08 -1.7895608e-12) triclinic box = (-5.4665137e-06 -5.230022e-06 -5.4693581e-06) to (7.5262964 7.5262961 7.5262964) with tilt (3.9708911e-13 5.5923763e-08 -1.7895608e-12) triclinic box = (-5.4665137e-06 -5.230022e-06 -5.4693581e-06) to (7.5262964 7.5262961 7.5262964) with tilt (3.9708911e-13 5.5923763e-08 -1.7900102e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18031754 estimated absolute RMS force accuracy = 1.5464249e-05 estimated relative force accuracy = 1.0739326e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.094509203 -11.859761 297337.62 219096.23 297490.28 -0.0013908 5190.3891 0.0042109292 -11.859761 297337.62 219096.23 297490.28 -0.0013908 5190.3891 0.0042109292 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20560 ave 20560 max 20560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20560 Ave neighs/atom = 1028 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4678861e-06 -5.230022e-06 -5.4693581e-06) to (7.528186 7.5262961 7.5262964) with tilt (3.9708911e-13 5.5923763e-08 -1.7900102e-12) triclinic box = (-5.4678861e-06 -5.2313351e-06 -5.4693581e-06) to (7.528186 7.5281857 7.5262964) with tilt (3.9708911e-13 5.5923763e-08 -1.7900102e-12) triclinic box = (-5.4678861e-06 -5.2313351e-06 -5.4707313e-06) to (7.528186 7.5281857 7.528186) with tilt (3.9708911e-13 5.5923763e-08 -1.7900102e-12) triclinic box = (-5.4678861e-06 -5.2313351e-06 -5.4707313e-06) to (7.528186 7.5281857 7.528186) with tilt (3.971888e-13 5.5923763e-08 -1.7900102e-12) triclinic box = (-5.4678861e-06 -5.2313351e-06 -5.4707313e-06) to (7.528186 7.5281857 7.528186) with tilt (3.971888e-13 5.5937804e-08 -1.7900102e-12) triclinic box = (-5.4678861e-06 -5.2313351e-06 -5.4707313e-06) to (7.528186 7.5281857 7.528186) with tilt (3.971888e-13 5.5937804e-08 -1.7904596e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18031493 estimated absolute RMS force accuracy = 1.5463475e-05 estimated relative force accuracy = 1.0738789e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.088893057 -11.858548 296590.04 218477.49 296742.16 0.0055578159 5217.7762 0.0061128827 -11.858548 296590.04 218477.49 296742.16 0.0055578159 5217.7762 0.0061128827 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20552 ave 20552 max 20552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20552 Ave neighs/atom = 1027.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4692586e-06 -5.2313351e-06 -5.4707313e-06) to (7.5300756 7.5281857 7.528186) with tilt (3.971888e-13 5.5937804e-08 -1.7904596e-12) triclinic box = (-5.4692586e-06 -5.2326481e-06 -5.4707313e-06) to (7.5300756 7.5300753 7.528186) with tilt (3.971888e-13 5.5937804e-08 -1.7904596e-12) triclinic box = (-5.4692586e-06 -5.2326481e-06 -5.4721045e-06) to (7.5300756 7.5300753 7.5300756) with tilt (3.971888e-13 5.5937804e-08 -1.7904596e-12) triclinic box = (-5.4692586e-06 -5.2326481e-06 -5.4721045e-06) to (7.5300756 7.5300753 7.5300756) with tilt (3.972885e-13 5.5937804e-08 -1.7904596e-12) triclinic box = (-5.4692586e-06 -5.2326481e-06 -5.4721045e-06) to (7.5300756 7.5300753 7.5300756) with tilt (3.972885e-13 5.5951844e-08 -1.7904596e-12) triclinic box = (-5.4692586e-06 -5.2326481e-06 -5.4721045e-06) to (7.5300756 7.5300753 7.5300756) with tilt (3.972885e-13 5.5951844e-08 -1.790909e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18031232 estimated absolute RMS force accuracy = 1.5462702e-05 estimated relative force accuracy = 1.0738252e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.083296942 -11.857333 295844.22 217859.8 295995.83 -0.0059226081 5245.0561 -0.0085243262 -11.857333 295844.22 217859.8 295995.83 -0.0059226081 5245.0561 -0.0085243262 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20540 ave 20540 max 20540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20540 Ave neighs/atom = 1027 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.470631e-06 -5.2326481e-06 -5.4721045e-06) to (7.5319652 7.5300753 7.5300756) with tilt (3.972885e-13 5.5951844e-08 -1.790909e-12) triclinic box = (-5.470631e-06 -5.2339612e-06 -5.4721045e-06) to (7.5319652 7.5319649 7.5300756) with tilt (3.972885e-13 5.5951844e-08 -1.790909e-12) triclinic box = (-5.470631e-06 -5.2339612e-06 -5.4734776e-06) to (7.5319652 7.5319649 7.5319652) with tilt (3.972885e-13 5.5951844e-08 -1.790909e-12) triclinic box = (-5.470631e-06 -5.2339612e-06 -5.4734776e-06) to (7.5319652 7.5319649 7.5319652) with tilt (3.973882e-13 5.5951844e-08 -1.790909e-12) triclinic box = (-5.470631e-06 -5.2339612e-06 -5.4734776e-06) to (7.5319652 7.5319649 7.5319652) with tilt (3.973882e-13 5.5965885e-08 -1.790909e-12) triclinic box = (-5.470631e-06 -5.2339612e-06 -5.4734776e-06) to (7.5319652 7.5319649 7.5319652) with tilt (3.973882e-13 5.5965885e-08 -1.7913584e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18030971 estimated absolute RMS force accuracy = 1.5461929e-05 estimated relative force accuracy = 1.0737716e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.077712015 -11.856106 295099.73 217244.28 295252.24 0.0038588431 5272.3243 -0.0061333496 -11.856106 295099.73 217244.28 295252.24 0.0038588431 5272.3243 -0.0061333496 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6644 ave 6644 max 6644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20488 ave 20488 max 20488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20488 Ave neighs/atom = 1024.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4720035e-06 -5.2339612e-06 -5.4734776e-06) to (7.5338548 7.5319649 7.5319652) with tilt (3.973882e-13 5.5965885e-08 -1.7913584e-12) triclinic box = (-5.4720035e-06 -5.2352743e-06 -5.4734776e-06) to (7.5338548 7.5338545 7.5319652) with tilt (3.973882e-13 5.5965885e-08 -1.7913584e-12) triclinic box = (-5.4720035e-06 -5.2352743e-06 -5.4748508e-06) to (7.5338548 7.5338545 7.5338548) with tilt (3.973882e-13 5.5965885e-08 -1.7913584e-12) triclinic box = (-5.4720035e-06 -5.2352743e-06 -5.4748508e-06) to (7.5338548 7.5338545 7.5338548) with tilt (3.9748789e-13 5.5965885e-08 -1.7913584e-12) triclinic box = (-5.4720035e-06 -5.2352743e-06 -5.4748508e-06) to (7.5338548 7.5338545 7.5338548) with tilt (3.9748789e-13 5.5979925e-08 -1.7913584e-12) triclinic box = (-5.4720035e-06 -5.2352743e-06 -5.4748508e-06) to (7.5338548 7.5338545 7.5338548) with tilt (3.9748789e-13 5.5979925e-08 -1.7918079e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18030711 estimated absolute RMS force accuracy = 1.5461158e-05 estimated relative force accuracy = 1.073718e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.072139137 -11.854892 294356.54 216629.23 294507.68 -0.00075215802 5299.6408 0.01351927 -11.854892 294356.54 216629.23 294507.68 -0.00075215802 5299.6408 0.01351927 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20480 ave 20480 max 20480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20480 Ave neighs/atom = 1024 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.473376e-06 -5.2352743e-06 -5.4748508e-06) to (7.5357444 7.5338545 7.5338548) with tilt (3.9748789e-13 5.5979925e-08 -1.7918079e-12) triclinic box = (-5.473376e-06 -5.2365874e-06 -5.4748508e-06) to (7.5357444 7.5357442 7.5338548) with tilt (3.9748789e-13 5.5979925e-08 -1.7918079e-12) triclinic box = (-5.473376e-06 -5.2365874e-06 -5.476224e-06) to (7.5357444 7.5357442 7.5357444) with tilt (3.9748789e-13 5.5979925e-08 -1.7918079e-12) triclinic box = (-5.473376e-06 -5.2365874e-06 -5.476224e-06) to (7.5357444 7.5357442 7.5357444) with tilt (3.9758759e-13 5.5979925e-08 -1.7918079e-12) triclinic box = (-5.473376e-06 -5.2365874e-06 -5.476224e-06) to (7.5357444 7.5357442 7.5357444) with tilt (3.9758759e-13 5.5993966e-08 -1.7918079e-12) triclinic box = (-5.473376e-06 -5.2365874e-06 -5.476224e-06) to (7.5357444 7.5357442 7.5357444) with tilt (3.9758759e-13 5.5993966e-08 -1.7922573e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1803045 estimated absolute RMS force accuracy = 1.5460387e-05 estimated relative force accuracy = 1.0736644e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.066588958 -11.853671 293616.95 216017.33 293767.01 -0.004065769 5326.523 -0.010638616 -11.853671 293616.95 216017.33 293767.01 -0.004065769 5326.523 -0.010638616 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20480 ave 20480 max 20480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20480 Ave neighs/atom = 1024 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4747484e-06 -5.2365874e-06 -5.476224e-06) to (7.537634 7.5357442 7.5357444) with tilt (3.9758759e-13 5.5993966e-08 -1.7922573e-12) triclinic box = (-5.4747484e-06 -5.2379005e-06 -5.476224e-06) to (7.537634 7.5376338 7.5357444) with tilt (3.9758759e-13 5.5993966e-08 -1.7922573e-12) triclinic box = (-5.4747484e-06 -5.2379005e-06 -5.4775972e-06) to (7.537634 7.5376338 7.537634) with tilt (3.9758759e-13 5.5993966e-08 -1.7922573e-12) triclinic box = (-5.4747484e-06 -5.2379005e-06 -5.4775972e-06) to (7.537634 7.5376338 7.537634) with tilt (3.9768728e-13 5.5993966e-08 -1.7922573e-12) triclinic box = (-5.4747484e-06 -5.2379005e-06 -5.4775972e-06) to (7.537634 7.5376338 7.537634) with tilt (3.9768728e-13 5.6008007e-08 -1.7922573e-12) triclinic box = (-5.4747484e-06 -5.2379005e-06 -5.4775972e-06) to (7.537634 7.5376338 7.537634) with tilt (3.9768728e-13 5.6008007e-08 -1.7927067e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18030189 estimated absolute RMS force accuracy = 1.5459616e-05 estimated relative force accuracy = 1.0736109e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.061037868 -11.852448 292877.96 215405.99 293027.87 0.014592791 5353.3896 0.00046417364 -11.852448 292877.96 215405.99 293027.87 0.014592791 5353.3896 0.00046417364 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20472 ave 20472 max 20472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20472 Ave neighs/atom = 1023.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4761209e-06 -5.2379005e-06 -5.4775972e-06) to (7.5395236 7.5376338 7.537634) with tilt (3.9768728e-13 5.6008007e-08 -1.7927067e-12) triclinic box = (-5.4761209e-06 -5.2392136e-06 -5.4775972e-06) to (7.5395236 7.5395234 7.537634) with tilt (3.9768728e-13 5.6008007e-08 -1.7927067e-12) triclinic box = (-5.4761209e-06 -5.2392136e-06 -5.4789704e-06) to (7.5395236 7.5395234 7.5395236) with tilt (3.9768728e-13 5.6008007e-08 -1.7927067e-12) triclinic box = (-5.4761209e-06 -5.2392136e-06 -5.4789704e-06) to (7.5395236 7.5395234 7.5395236) with tilt (3.9778698e-13 5.6008007e-08 -1.7927067e-12) triclinic box = (-5.4761209e-06 -5.2392136e-06 -5.4789704e-06) to (7.5395236 7.5395234 7.5395236) with tilt (3.9778698e-13 5.6022047e-08 -1.7927067e-12) triclinic box = (-5.4761209e-06 -5.2392136e-06 -5.4789704e-06) to (7.5395236 7.5395234 7.5395236) with tilt (3.9778698e-13 5.6022047e-08 -1.7931561e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18029928 estimated absolute RMS force accuracy = 1.5458847e-05 estimated relative force accuracy = 1.0735575e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.055519042 -11.851209 292141.12 214796.21 292291.27 -0.0014327945 5380.2541 -0.005131734 -11.851209 292141.12 214796.21 292291.27 -0.0014327945 5380.2541 -0.005131734 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20472 ave 20472 max 20472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20472 Ave neighs/atom = 1023.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4774933e-06 -5.2392136e-06 -5.4789704e-06) to (7.5414132 7.5395234 7.5395236) with tilt (3.9778698e-13 5.6022047e-08 -1.7931561e-12) triclinic box = (-5.4774933e-06 -5.2405267e-06 -5.4789704e-06) to (7.5414132 7.541413 7.5395236) with tilt (3.9778698e-13 5.6022047e-08 -1.7931561e-12) triclinic box = (-5.4774933e-06 -5.2405267e-06 -5.4803435e-06) to (7.5414132 7.541413 7.5414132) with tilt (3.9778698e-13 5.6022047e-08 -1.7931561e-12) triclinic box = (-5.4774933e-06 -5.2405267e-06 -5.4803435e-06) to (7.5414132 7.541413 7.5414132) with tilt (3.9788668e-13 5.6022047e-08 -1.7931561e-12) triclinic box = (-5.4774933e-06 -5.2405267e-06 -5.4803435e-06) to (7.5414132 7.541413 7.5414132) with tilt (3.9788668e-13 5.6036088e-08 -1.7931561e-12) triclinic box = (-5.4774933e-06 -5.2405267e-06 -5.4803435e-06) to (7.5414132 7.541413 7.5414132) with tilt (3.9788668e-13 5.6036088e-08 -1.7936055e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18029668 estimated absolute RMS force accuracy = 1.5458078e-05 estimated relative force accuracy = 1.0735041e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.050005487 -11.849998 291404.37 214186.79 291554.06 0.003252462 5406.9683 -0.006031799 -11.849998 291404.37 214186.79 291554.06 0.003252462 5406.9683 -0.006031799 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20416 ave 20416 max 20416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20416 Ave neighs/atom = 1020.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4788658e-06 -5.2405267e-06 -5.4803435e-06) to (7.5433028 7.541413 7.5414132) with tilt (3.9788668e-13 5.6036088e-08 -1.7936055e-12) triclinic box = (-5.4788658e-06 -5.2418397e-06 -5.4803435e-06) to (7.5433028 7.5433026 7.5414132) with tilt (3.9788668e-13 5.6036088e-08 -1.7936055e-12) triclinic box = (-5.4788658e-06 -5.2418397e-06 -5.4817167e-06) to (7.5433028 7.5433026 7.5433028) with tilt (3.9788668e-13 5.6036088e-08 -1.7936055e-12) triclinic box = (-5.4788658e-06 -5.2418397e-06 -5.4817167e-06) to (7.5433028 7.5433026 7.5433028) with tilt (3.9798637e-13 5.6036088e-08 -1.7936055e-12) triclinic box = (-5.4788658e-06 -5.2418397e-06 -5.4817167e-06) to (7.5433028 7.5433026 7.5433028) with tilt (3.9798637e-13 5.6050128e-08 -1.7936055e-12) triclinic box = (-5.4788658e-06 -5.2418397e-06 -5.4817167e-06) to (7.5433028 7.5433026 7.5433028) with tilt (3.9798637e-13 5.6050128e-08 -1.7940549e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18029407 estimated absolute RMS force accuracy = 1.545731e-05 estimated relative force accuracy = 1.0734508e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.044511172 -11.848765 290669.74 213579.44 290819.01 -0.009137194 5433.2615 -0.00076001134 -11.848765 290669.74 213579.44 290819.01 -0.009137194 5433.2615 -0.00076001134 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20376 ave 20376 max 20376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20376 Ave neighs/atom = 1018.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4802383e-06 -5.2418397e-06 -5.4817167e-06) to (7.5451924 7.5433026 7.5433028) with tilt (3.9798637e-13 5.6050128e-08 -1.7940549e-12) triclinic box = (-5.4802383e-06 -5.2431528e-06 -5.4817167e-06) to (7.5451924 7.5451922 7.5433028) with tilt (3.9798637e-13 5.6050128e-08 -1.7940549e-12) triclinic box = (-5.4802383e-06 -5.2431528e-06 -5.4830899e-06) to (7.5451924 7.5451922 7.5451924) with tilt (3.9798637e-13 5.6050128e-08 -1.7940549e-12) triclinic box = (-5.4802383e-06 -5.2431528e-06 -5.4830899e-06) to (7.5451924 7.5451922 7.5451924) with tilt (3.9808607e-13 5.6050128e-08 -1.7940549e-12) triclinic box = (-5.4802383e-06 -5.2431528e-06 -5.4830899e-06) to (7.5451924 7.5451922 7.5451924) with tilt (3.9808607e-13 5.6064169e-08 -1.7940549e-12) triclinic box = (-5.4802383e-06 -5.2431528e-06 -5.4830899e-06) to (7.5451924 7.5451922 7.5451924) with tilt (3.9808607e-13 5.6064169e-08 -1.7945043e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18029147 estimated absolute RMS force accuracy = 1.5456543e-05 estimated relative force accuracy = 1.0733975e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.039029709 -11.847522 289937.79 212974.13 290086.89 -0.001315904 5459.6096 -0.0013165953 -11.847522 289937.79 212974.13 290086.89 -0.001315904 5459.6096 -0.0013165953 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20360 ave 20360 max 20360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20360 Ave neighs/atom = 1018 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4816107e-06 -5.2431528e-06 -5.4830899e-06) to (7.547082 7.5451922 7.5451924) with tilt (3.9808607e-13 5.6064169e-08 -1.7945043e-12) triclinic box = (-5.4816107e-06 -5.2444659e-06 -5.4830899e-06) to (7.547082 7.5470818 7.5451924) with tilt (3.9808607e-13 5.6064169e-08 -1.7945043e-12) triclinic box = (-5.4816107e-06 -5.2444659e-06 -5.4844631e-06) to (7.547082 7.5470818 7.547082) with tilt (3.9808607e-13 5.6064169e-08 -1.7945043e-12) triclinic box = (-5.4816107e-06 -5.2444659e-06 -5.4844631e-06) to (7.547082 7.5470818 7.547082) with tilt (3.9818576e-13 5.6064169e-08 -1.7945043e-12) triclinic box = (-5.4816107e-06 -5.2444659e-06 -5.4844631e-06) to (7.547082 7.5470818 7.547082) with tilt (3.9818576e-13 5.607821e-08 -1.7945043e-12) triclinic box = (-5.4816107e-06 -5.2444659e-06 -5.4844631e-06) to (7.547082 7.5470818 7.547082) with tilt (3.9818576e-13 5.607821e-08 -1.7949537e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18028886 estimated absolute RMS force accuracy = 1.5455776e-05 estimated relative force accuracy = 1.0733443e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.033564817 -11.846294 289206.66 212369.51 289355.53 -0.0022988466 5486.22 -0.0015682545 -11.846294 289206.66 212369.51 289355.53 -0.0022988466 5486.22 -0.0015682545 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20320 ave 20320 max 20320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20320 Ave neighs/atom = 1016 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4829832e-06 -5.2444659e-06 -5.4844631e-06) to (7.5489716 7.5470818 7.547082) with tilt (3.9818576e-13 5.607821e-08 -1.7949537e-12) triclinic box = (-5.4829832e-06 -5.245779e-06 -5.4844631e-06) to (7.5489716 7.5489714 7.547082) with tilt (3.9818576e-13 5.607821e-08 -1.7949537e-12) triclinic box = (-5.4829832e-06 -5.245779e-06 -5.4858362e-06) to (7.5489716 7.5489714 7.5489716) with tilt (3.9818576e-13 5.607821e-08 -1.7949537e-12) triclinic box = (-5.4829832e-06 -5.245779e-06 -5.4858362e-06) to (7.5489716 7.5489714 7.5489716) with tilt (3.9828546e-13 5.607821e-08 -1.7949537e-12) triclinic box = (-5.4829832e-06 -5.245779e-06 -5.4858362e-06) to (7.5489716 7.5489714 7.5489716) with tilt (3.9828546e-13 5.609225e-08 -1.7949537e-12) triclinic box = (-5.4829832e-06 -5.245779e-06 -5.4858362e-06) to (7.5489716 7.5489714 7.5489716) with tilt (3.9828546e-13 5.609225e-08 -1.7954032e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18028626 estimated absolute RMS force accuracy = 1.5455011e-05 estimated relative force accuracy = 1.0732911e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.028109138 -11.84506 288476.88 211766.21 288624.89 -0.0057125375 5512.2403 -0.0069687552 -11.84506 288476.88 211766.21 288624.89 -0.0057125375 5512.2403 -0.0069687552 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20312 ave 20312 max 20312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20312 Ave neighs/atom = 1015.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4843557e-06 -5.245779e-06 -5.4858362e-06) to (7.5508612 7.5489714 7.5489716) with tilt (3.9828546e-13 5.609225e-08 -1.7954032e-12) triclinic box = (-5.4843557e-06 -5.2470921e-06 -5.4858362e-06) to (7.5508612 7.550861 7.5489716) with tilt (3.9828546e-13 5.609225e-08 -1.7954032e-12) triclinic box = (-5.4843557e-06 -5.2470921e-06 -5.4872094e-06) to (7.5508612 7.550861 7.5508612) with tilt (3.9828546e-13 5.609225e-08 -1.7954032e-12) triclinic box = (-5.4843557e-06 -5.2470921e-06 -5.4872094e-06) to (7.5508612 7.550861 7.5508612) with tilt (3.9838516e-13 5.609225e-08 -1.7954032e-12) triclinic box = (-5.4843557e-06 -5.2470921e-06 -5.4872094e-06) to (7.5508612 7.550861 7.5508612) with tilt (3.9838516e-13 5.6106291e-08 -1.7954032e-12) triclinic box = (-5.4843557e-06 -5.2470921e-06 -5.4872094e-06) to (7.5508612 7.550861 7.5508612) with tilt (3.9838516e-13 5.6106291e-08 -1.7958526e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18028366 estimated absolute RMS force accuracy = 1.5454246e-05 estimated relative force accuracy = 1.073238e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.02267522 -11.843817 287749.49 211166.48 287897.66 0.0059165946 5537.9578 0.0089734221 -11.843817 287749.49 211166.48 287897.66 0.0059165946 5537.9578 0.0089734221 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20296 ave 20296 max 20296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20296 Ave neighs/atom = 1014.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4857281e-06 -5.2470921e-06 -5.4872094e-06) to (7.5527508 7.550861 7.5508612) with tilt (3.9838516e-13 5.6106291e-08 -1.7958526e-12) triclinic box = (-5.4857281e-06 -5.2484052e-06 -5.4872094e-06) to (7.5527508 7.5527506 7.5508612) with tilt (3.9838516e-13 5.6106291e-08 -1.7958526e-12) triclinic box = (-5.4857281e-06 -5.2484052e-06 -5.4885826e-06) to (7.5527508 7.5527506 7.5527508) with tilt (3.9838516e-13 5.6106291e-08 -1.7958526e-12) triclinic box = (-5.4857281e-06 -5.2484052e-06 -5.4885826e-06) to (7.5527508 7.5527506 7.5527508) with tilt (3.9848485e-13 5.6106291e-08 -1.7958526e-12) triclinic box = (-5.4857281e-06 -5.2484052e-06 -5.4885826e-06) to (7.5527508 7.5527506 7.5527508) with tilt (3.9848485e-13 5.6120332e-08 -1.7958526e-12) triclinic box = (-5.4857281e-06 -5.2484052e-06 -5.4885826e-06) to (7.5527508 7.5527506 7.5527508) with tilt (3.9848485e-13 5.6120332e-08 -1.796302e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18028105 estimated absolute RMS force accuracy = 1.5453481e-05 estimated relative force accuracy = 1.0731849e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.017248143 -11.842577 287022.96 210566.59 287171.19 -0.00030615269 5563.9713 -0.0058564744 -11.842577 287022.96 210566.59 287171.19 -0.00030615269 5563.9713 -0.0058564744 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20280 ave 20280 max 20280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20280 Ave neighs/atom = 1014 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4871006e-06 -5.2484052e-06 -5.4885826e-06) to (7.5546404 7.5527506 7.5527508) with tilt (3.9848485e-13 5.6120332e-08 -1.796302e-12) triclinic box = (-5.4871006e-06 -5.2497183e-06 -5.4885826e-06) to (7.5546404 7.5546402 7.5527508) with tilt (3.9848485e-13 5.6120332e-08 -1.796302e-12) triclinic box = (-5.4871006e-06 -5.2497183e-06 -5.4899558e-06) to (7.5546404 7.5546402 7.5546404) with tilt (3.9848485e-13 5.6120332e-08 -1.796302e-12) triclinic box = (-5.4871006e-06 -5.2497183e-06 -5.4899558e-06) to (7.5546404 7.5546402 7.5546404) with tilt (3.9858455e-13 5.6120332e-08 -1.796302e-12) triclinic box = (-5.4871006e-06 -5.2497183e-06 -5.4899558e-06) to (7.5546404 7.5546402 7.5546404) with tilt (3.9858455e-13 5.6134372e-08 -1.796302e-12) triclinic box = (-5.4871006e-06 -5.2497183e-06 -5.4899558e-06) to (7.5546404 7.5546402 7.5546404) with tilt (3.9858455e-13 5.6134372e-08 -1.7967514e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027845 estimated absolute RMS force accuracy = 1.5452718e-05 estimated relative force accuracy = 1.0731318e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.011832452 -11.84134 286297.81 209967.18 286444.73 0.011420152 5589.082 -0.016983017 -11.84134 286297.81 209967.18 286444.73 0.011420152 5589.082 -0.016983017 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20272 ave 20272 max 20272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20272 Ave neighs/atom = 1013.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.488473e-06 -5.2497183e-06 -5.4899558e-06) to (7.55653 7.5546402 7.5546404) with tilt (3.9858455e-13 5.6134372e-08 -1.7967514e-12) triclinic box = (-5.488473e-06 -5.2510313e-06 -5.4899558e-06) to (7.55653 7.5565298 7.5546404) with tilt (3.9858455e-13 5.6134372e-08 -1.7967514e-12) triclinic box = (-5.488473e-06 -5.2510313e-06 -5.4913289e-06) to (7.55653 7.5565298 7.55653) with tilt (3.9858455e-13 5.6134372e-08 -1.7967514e-12) triclinic box = (-5.488473e-06 -5.2510313e-06 -5.4913289e-06) to (7.55653 7.5565298 7.55653) with tilt (3.9868424e-13 5.6134372e-08 -1.7967514e-12) triclinic box = (-5.488473e-06 -5.2510313e-06 -5.4913289e-06) to (7.55653 7.5565298 7.55653) with tilt (3.9868424e-13 5.6148413e-08 -1.7967514e-12) triclinic box = (-5.488473e-06 -5.2510313e-06 -5.4913289e-06) to (7.55653 7.5565298 7.55653) with tilt (3.9868424e-13 5.6148413e-08 -1.7972008e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027585 estimated absolute RMS force accuracy = 1.5451955e-05 estimated relative force accuracy = 1.0730789e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.0064420018 -11.840102 285574.5 209369.76 285721.52 0.0035509725 5614.6212 -0.0049216005 -11.840102 285574.5 209369.76 285721.52 0.0035509725 5614.6212 -0.0049216005 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20268 ave 20268 max 20268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20268 Ave neighs/atom = 1013.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4898455e-06 -5.2510313e-06 -5.4913289e-06) to (7.5584196 7.5565298 7.55653) with tilt (3.9868424e-13 5.6148413e-08 -1.7972008e-12) triclinic box = (-5.4898455e-06 -5.2523444e-06 -5.4913289e-06) to (7.5584196 7.5584194 7.55653) with tilt (3.9868424e-13 5.6148413e-08 -1.7972008e-12) triclinic box = (-5.4898455e-06 -5.2523444e-06 -5.4927021e-06) to (7.5584196 7.5584194 7.5584197) with tilt (3.9868424e-13 5.6148413e-08 -1.7972008e-12) triclinic box = (-5.4898455e-06 -5.2523444e-06 -5.4927021e-06) to (7.5584196 7.5584194 7.5584197) with tilt (3.9878394e-13 5.6148413e-08 -1.7972008e-12) triclinic box = (-5.4898455e-06 -5.2523444e-06 -5.4927021e-06) to (7.5584196 7.5584194 7.5584197) with tilt (3.9878394e-13 5.6162453e-08 -1.7972008e-12) triclinic box = (-5.4898455e-06 -5.2523444e-06 -5.4927021e-06) to (7.5584196 7.5584194 7.5584197) with tilt (3.9878394e-13 5.6162453e-08 -1.7976502e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027325 estimated absolute RMS force accuracy = 1.5451192e-05 estimated relative force accuracy = 1.0730259e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.0023525782 -11.838855 284853.51 208774.32 285000.55 0.0067727169 5640.6756 -0.01361001 -11.838855 284853.51 208774.32 285000.55 0.0067727169 5640.6756 -0.01361001 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20264 ave 20264 max 20264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20264 Ave neighs/atom = 1013.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.491218e-06 -5.2523444e-06 -5.4927021e-06) to (7.5603093 7.5584194 7.5584197) with tilt (3.9878394e-13 5.6162453e-08 -1.7976502e-12) triclinic box = (-5.491218e-06 -5.2536575e-06 -5.4927021e-06) to (7.5603093 7.560309 7.5584197) with tilt (3.9878394e-13 5.6162453e-08 -1.7976502e-12) triclinic box = (-5.491218e-06 -5.2536575e-06 -5.4940753e-06) to (7.5603093 7.560309 7.5603093) with tilt (3.9878394e-13 5.6162453e-08 -1.7976502e-12) triclinic box = (-5.491218e-06 -5.2536575e-06 -5.4940753e-06) to (7.5603093 7.560309 7.5603093) with tilt (3.9888364e-13 5.6162453e-08 -1.7976502e-12) triclinic box = (-5.491218e-06 -5.2536575e-06 -5.4940753e-06) to (7.5603093 7.560309 7.5603093) with tilt (3.9888364e-13 5.6176494e-08 -1.7976502e-12) triclinic box = (-5.491218e-06 -5.2536575e-06 -5.4940753e-06) to (7.5603093 7.560309 7.5603093) with tilt (3.9888364e-13 5.6176494e-08 -1.7980996e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027065 estimated absolute RMS force accuracy = 1.5450431e-05 estimated relative force accuracy = 1.072973e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.0049064684 -11.837603 284134.32 208180.03 284280.52 0.019791625 5666.458 -0.0086418543 -11.837603 284134.32 208180.03 284280.52 0.019791625 5666.458 -0.0086418543 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20256 Ave neighs/atom = 1012.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4925904e-06 -5.2536575e-06 -5.4940753e-06) to (7.5621989 7.560309 7.5603093) with tilt (3.9888364e-13 5.6176494e-08 -1.7980996e-12) triclinic box = (-5.4925904e-06 -5.2549706e-06 -5.4940753e-06) to (7.5621989 7.5621986 7.5603093) with tilt (3.9888364e-13 5.6176494e-08 -1.7980996e-12) triclinic box = (-5.4925904e-06 -5.2549706e-06 -5.4954485e-06) to (7.5621989 7.5621986 7.5621989) with tilt (3.9888364e-13 5.6176494e-08 -1.7980996e-12) triclinic box = (-5.4925904e-06 -5.2549706e-06 -5.4954485e-06) to (7.5621989 7.5621986 7.5621989) with tilt (3.9898333e-13 5.6176494e-08 -1.7980996e-12) triclinic box = (-5.4925904e-06 -5.2549706e-06 -5.4954485e-06) to (7.5621989 7.5621986 7.5621989) with tilt (3.9898333e-13 5.6190535e-08 -1.7980996e-12) triclinic box = (-5.4925904e-06 -5.2549706e-06 -5.4954485e-06) to (7.5621989 7.5621986 7.5621989) with tilt (3.9898333e-13 5.6190535e-08 -1.798549e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18026805 estimated absolute RMS force accuracy = 1.544967e-05 estimated relative force accuracy = 1.0729202e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.010277305 -11.836365 283415.6 207586.59 283561.53 0.0010365199 5691.6262 0.005682166 -11.836365 283415.6 207586.59 283561.53 0.0010365199 5691.6262 0.005682166 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20248 ave 20248 max 20248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20248 Ave neighs/atom = 1012.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4939629e-06 -5.2549706e-06 -5.4954485e-06) to (7.5640885 7.5621986 7.5621989) with tilt (3.9898333e-13 5.6190535e-08 -1.798549e-12) triclinic box = (-5.4939629e-06 -5.2562837e-06 -5.4954485e-06) to (7.5640885 7.5640882 7.5621989) with tilt (3.9898333e-13 5.6190535e-08 -1.798549e-12) triclinic box = (-5.4939629e-06 -5.2562837e-06 -5.4968216e-06) to (7.5640885 7.5640882 7.5640885) with tilt (3.9898333e-13 5.6190535e-08 -1.798549e-12) triclinic box = (-5.4939629e-06 -5.2562837e-06 -5.4968216e-06) to (7.5640885 7.5640882 7.5640885) with tilt (3.9908303e-13 5.6190535e-08 -1.798549e-12) triclinic box = (-5.4939629e-06 -5.2562837e-06 -5.4968216e-06) to (7.5640885 7.5640882 7.5640885) with tilt (3.9908303e-13 5.6204575e-08 -1.798549e-12) triclinic box = (-5.4939629e-06 -5.2562837e-06 -5.4968216e-06) to (7.5640885 7.5640882 7.5640885) with tilt (3.9908303e-13 5.6204575e-08 -1.7989985e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18026545 estimated absolute RMS force accuracy = 1.544891e-05 estimated relative force accuracy = 1.0728674e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.015629064 -11.83511 282699.57 206995.57 282845.26 -0.0033593239 5717.1862 -0.011385686 -11.83511 282699.57 206995.57 282845.26 -0.0033593239 5717.1862 -0.011385686 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20244 ave 20244 max 20244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20244 Ave neighs/atom = 1012.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4953353e-06 -5.2562837e-06 -5.4968216e-06) to (7.5659781 7.5640882 7.5640885) with tilt (3.9908303e-13 5.6204575e-08 -1.7989985e-12) triclinic box = (-5.4953353e-06 -5.2575968e-06 -5.4968216e-06) to (7.5659781 7.5659778 7.5640885) with tilt (3.9908303e-13 5.6204575e-08 -1.7989985e-12) triclinic box = (-5.4953353e-06 -5.2575968e-06 -5.4981948e-06) to (7.5659781 7.5659778 7.5659781) with tilt (3.9908303e-13 5.6204575e-08 -1.7989985e-12) triclinic box = (-5.4953353e-06 -5.2575968e-06 -5.4981948e-06) to (7.5659781 7.5659778 7.5659781) with tilt (3.9918272e-13 5.6204575e-08 -1.7989985e-12) triclinic box = (-5.4953353e-06 -5.2575968e-06 -5.4981948e-06) to (7.5659781 7.5659778 7.5659781) with tilt (3.9918272e-13 5.6218616e-08 -1.7989985e-12) triclinic box = (-5.4953353e-06 -5.2575968e-06 -5.4981948e-06) to (7.5659781 7.5659778 7.5659781) with tilt (3.9918272e-13 5.6218616e-08 -1.7994479e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18026286 estimated absolute RMS force accuracy = 1.5448151e-05 estimated relative force accuracy = 1.0728147e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.020962804 -11.833852 281985.22 206405.66 282130.71 0.0057689733 5742.2636 -0.01162634 -11.833852 281985.22 206405.66 282130.71 0.0057689733 5742.2636 -0.01162634 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4967078e-06 -5.2575968e-06 -5.4981948e-06) to (7.5678677 7.5659778 7.5659781) with tilt (3.9918272e-13 5.6218616e-08 -1.7994479e-12) triclinic box = (-5.4967078e-06 -5.2589099e-06 -5.4981948e-06) to (7.5678677 7.5678674 7.5659781) with tilt (3.9918272e-13 5.6218616e-08 -1.7994479e-12) triclinic box = (-5.4967078e-06 -5.2589099e-06 -5.499568e-06) to (7.5678677 7.5678674 7.5678677) with tilt (3.9918272e-13 5.6218616e-08 -1.7994479e-12) triclinic box = (-5.4967078e-06 -5.2589099e-06 -5.499568e-06) to (7.5678677 7.5678674 7.5678677) with tilt (3.9928242e-13 5.6218616e-08 -1.7994479e-12) triclinic box = (-5.4967078e-06 -5.2589099e-06 -5.499568e-06) to (7.5678677 7.5678674 7.5678677) with tilt (3.9928242e-13 5.6232656e-08 -1.7994479e-12) triclinic box = (-5.4967078e-06 -5.2589099e-06 -5.499568e-06) to (7.5678677 7.5678674 7.5678677) with tilt (3.9928242e-13 5.6232656e-08 -1.7998973e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18026026 estimated absolute RMS force accuracy = 1.5447392e-05 estimated relative force accuracy = 1.072762e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.02628906 -11.832601 281272.08 205817.08 281417.05 0.0077872141 5767.4213 -0.0062722763 -11.832601 281272.08 205817.08 281417.05 0.0077872141 5767.4213 -0.0062722763 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4980803e-06 -5.2589099e-06 -5.499568e-06) to (7.5697573 7.5678674 7.5678677) with tilt (3.9928242e-13 5.6232656e-08 -1.7998973e-12) triclinic box = (-5.4980803e-06 -5.260223e-06 -5.499568e-06) to (7.5697573 7.569757 7.5678677) with tilt (3.9928242e-13 5.6232656e-08 -1.7998973e-12) triclinic box = (-5.4980803e-06 -5.260223e-06 -5.5009412e-06) to (7.5697573 7.569757 7.5697573) with tilt (3.9928242e-13 5.6232656e-08 -1.7998973e-12) triclinic box = (-5.4980803e-06 -5.260223e-06 -5.5009412e-06) to (7.5697573 7.569757 7.5697573) with tilt (3.9938212e-13 5.6232656e-08 -1.7998973e-12) triclinic box = (-5.4980803e-06 -5.260223e-06 -5.5009412e-06) to (7.5697573 7.569757 7.5697573) with tilt (3.9938212e-13 5.6246697e-08 -1.7998973e-12) triclinic box = (-5.4980803e-06 -5.260223e-06 -5.5009412e-06) to (7.5697573 7.569757 7.5697573) with tilt (3.9938212e-13 5.6246697e-08 -1.8003467e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18025766 estimated absolute RMS force accuracy = 1.5446635e-05 estimated relative force accuracy = 1.0727094e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.031599985 -11.831353 280559.46 205228.66 280704.6 -0.0017734008 5792.0751 0.00087260383 -11.831353 280559.46 205228.66 280704.6 -0.0017734008 5792.0751 0.00087260383 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4994527e-06 -5.260223e-06 -5.5009412e-06) to (7.5716469 7.569757 7.5697573) with tilt (3.9938212e-13 5.6246697e-08 -1.8003467e-12) triclinic box = (-5.4994527e-06 -5.261536e-06 -5.5009412e-06) to (7.5716469 7.5716466 7.5697573) with tilt (3.9938212e-13 5.6246697e-08 -1.8003467e-12) triclinic box = (-5.4994527e-06 -5.261536e-06 -5.5023143e-06) to (7.5716469 7.5716466 7.5716469) with tilt (3.9938212e-13 5.6246697e-08 -1.8003467e-12) triclinic box = (-5.4994527e-06 -5.261536e-06 -5.5023143e-06) to (7.5716469 7.5716466 7.5716469) with tilt (3.9948181e-13 5.6246697e-08 -1.8003467e-12) triclinic box = (-5.4994527e-06 -5.261536e-06 -5.5023143e-06) to (7.5716469 7.5716466 7.5716469) with tilt (3.9948181e-13 5.6260738e-08 -1.8003467e-12) triclinic box = (-5.4994527e-06 -5.261536e-06 -5.5023143e-06) to (7.5716469 7.5716466 7.5716469) with tilt (3.9948181e-13 5.6260738e-08 -1.8007961e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18025506 estimated absolute RMS force accuracy = 1.5445877e-05 estimated relative force accuracy = 1.0726568e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.036889819 -11.830092 279849.35 204642.18 279993.91 -0.0015475643 5817.0797 0.011168029 -11.830092 279849.35 204642.18 279993.91 -0.0015475643 5817.0797 0.011168029 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5008252e-06 -5.261536e-06 -5.5023143e-06) to (7.5735365 7.5716466 7.5716469) with tilt (3.9948181e-13 5.6260738e-08 -1.8007961e-12) triclinic box = (-5.5008252e-06 -5.2628491e-06 -5.5023143e-06) to (7.5735365 7.5735362 7.5716469) with tilt (3.9948181e-13 5.6260738e-08 -1.8007961e-12) triclinic box = (-5.5008252e-06 -5.2628491e-06 -5.5036875e-06) to (7.5735365 7.5735362 7.5735365) with tilt (3.9948181e-13 5.6260738e-08 -1.8007961e-12) triclinic box = (-5.5008252e-06 -5.2628491e-06 -5.5036875e-06) to (7.5735365 7.5735362 7.5735365) with tilt (3.9958151e-13 5.6260738e-08 -1.8007961e-12) triclinic box = (-5.5008252e-06 -5.2628491e-06 -5.5036875e-06) to (7.5735365 7.5735362 7.5735365) with tilt (3.9958151e-13 5.6274778e-08 -1.8007961e-12) triclinic box = (-5.5008252e-06 -5.2628491e-06 -5.5036875e-06) to (7.5735365 7.5735362 7.5735365) with tilt (3.9958151e-13 5.6274778e-08 -1.8012455e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18025247 estimated absolute RMS force accuracy = 1.5445121e-05 estimated relative force accuracy = 1.0726043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.042176378 -11.828834 279141.3 204057.98 279285.18 0.006534239 5842.286 0.0022058876 -11.828834 279141.3 204057.98 279285.18 0.006534239 5842.286 0.0022058876 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5021977e-06 -5.2628491e-06 -5.5036875e-06) to (7.5754261 7.5735362 7.5735365) with tilt (3.9958151e-13 5.6274778e-08 -1.8012455e-12) triclinic box = (-5.5021977e-06 -5.2641622e-06 -5.5036875e-06) to (7.5754261 7.5754259 7.5735365) with tilt (3.9958151e-13 5.6274778e-08 -1.8012455e-12) triclinic box = (-5.5021977e-06 -5.2641622e-06 -5.5050607e-06) to (7.5754261 7.5754259 7.5754261) with tilt (3.9958151e-13 5.6274778e-08 -1.8012455e-12) triclinic box = (-5.5021977e-06 -5.2641622e-06 -5.5050607e-06) to (7.5754261 7.5754259 7.5754261) with tilt (3.996812e-13 5.6274778e-08 -1.8012455e-12) triclinic box = (-5.5021977e-06 -5.2641622e-06 -5.5050607e-06) to (7.5754261 7.5754259 7.5754261) with tilt (3.996812e-13 5.6288819e-08 -1.8012455e-12) triclinic box = (-5.5021977e-06 -5.2641622e-06 -5.5050607e-06) to (7.5754261 7.5754259 7.5754261) with tilt (3.996812e-13 5.6288819e-08 -1.8016949e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18024987 estimated absolute RMS force accuracy = 1.5444365e-05 estimated relative force accuracy = 1.0725518e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.047439506 -11.827573 278434.3 203474.84 278578.07 -0.0027028171 5867.0257 -0.013169617 -11.827573 278434.3 203474.84 278578.07 -0.0027028171 5867.0257 -0.013169617 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5035701e-06 -5.2641622e-06 -5.5050607e-06) to (7.5773157 7.5754259 7.5754261) with tilt (3.996812e-13 5.6288819e-08 -1.8016949e-12) triclinic box = (-5.5035701e-06 -5.2654753e-06 -5.5050607e-06) to (7.5773157 7.5773155 7.5754261) with tilt (3.996812e-13 5.6288819e-08 -1.8016949e-12) triclinic box = (-5.5035701e-06 -5.2654753e-06 -5.5064339e-06) to (7.5773157 7.5773155 7.5773157) with tilt (3.996812e-13 5.6288819e-08 -1.8016949e-12) triclinic box = (-5.5035701e-06 -5.2654753e-06 -5.5064339e-06) to (7.5773157 7.5773155 7.5773157) with tilt (3.997809e-13 5.6288819e-08 -1.8016949e-12) triclinic box = (-5.5035701e-06 -5.2654753e-06 -5.5064339e-06) to (7.5773157 7.5773155 7.5773157) with tilt (3.997809e-13 5.6302859e-08 -1.8016949e-12) triclinic box = (-5.5035701e-06 -5.2654753e-06 -5.5064339e-06) to (7.5773157 7.5773155 7.5773157) with tilt (3.997809e-13 5.6302859e-08 -1.8021443e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18024728 estimated absolute RMS force accuracy = 1.544361e-05 estimated relative force accuracy = 1.0724994e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.052695606 -11.826313 277728.71 202892.72 277872.27 -0.013207875 5891.4925 -0.0064839376 -11.826313 277728.71 202892.72 277872.27 -0.013207875 5891.4925 -0.0064839376 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5049426e-06 -5.2654753e-06 -5.5064339e-06) to (7.5792053 7.5773155 7.5773157) with tilt (3.997809e-13 5.6302859e-08 -1.8021443e-12) triclinic box = (-5.5049426e-06 -5.2667884e-06 -5.5064339e-06) to (7.5792053 7.5792051 7.5773157) with tilt (3.997809e-13 5.6302859e-08 -1.8021443e-12) triclinic box = (-5.5049426e-06 -5.2667884e-06 -5.507807e-06) to (7.5792053 7.5792051 7.5792053) with tilt (3.997809e-13 5.6302859e-08 -1.8021443e-12) triclinic box = (-5.5049426e-06 -5.2667884e-06 -5.507807e-06) to (7.5792053 7.5792051 7.5792053) with tilt (3.998806e-13 5.6302859e-08 -1.8021443e-12) triclinic box = (-5.5049426e-06 -5.2667884e-06 -5.507807e-06) to (7.5792053 7.5792051 7.5792053) with tilt (3.998806e-13 5.63169e-08 -1.8021443e-12) triclinic box = (-5.5049426e-06 -5.2667884e-06 -5.507807e-06) to (7.5792053 7.5792051 7.5792053) with tilt (3.998806e-13 5.63169e-08 -1.8025938e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18024469 estimated absolute RMS force accuracy = 1.5442856e-05 estimated relative force accuracy = 1.072447e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.057933367 -11.825047 277025.24 202312.55 277168.5 -0.0072425606 5916.5338 0.0017636011 -11.825047 277025.24 202312.55 277168.5 -0.0072425606 5916.5338 0.0017636011 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.506315e-06 -5.2667884e-06 -5.507807e-06) to (7.5810949 7.5792051 7.5792053) with tilt (3.998806e-13 5.63169e-08 -1.8025938e-12) triclinic box = (-5.506315e-06 -5.2681015e-06 -5.507807e-06) to (7.5810949 7.5810947 7.5792053) with tilt (3.998806e-13 5.63169e-08 -1.8025938e-12) triclinic box = (-5.506315e-06 -5.2681015e-06 -5.5091802e-06) to (7.5810949 7.5810947 7.5810949) with tilt (3.998806e-13 5.63169e-08 -1.8025938e-12) triclinic box = (-5.506315e-06 -5.2681015e-06 -5.5091802e-06) to (7.5810949 7.5810947 7.5810949) with tilt (3.9998029e-13 5.63169e-08 -1.8025938e-12) triclinic box = (-5.506315e-06 -5.2681015e-06 -5.5091802e-06) to (7.5810949 7.5810947 7.5810949) with tilt (3.9998029e-13 5.6330941e-08 -1.8025938e-12) triclinic box = (-5.506315e-06 -5.2681015e-06 -5.5091802e-06) to (7.5810949 7.5810947 7.5810949) with tilt (3.9998029e-13 5.6330941e-08 -1.8030432e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18024209 estimated absolute RMS force accuracy = 1.5442103e-05 estimated relative force accuracy = 1.0723947e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.063155192 -11.823776 276323.59 201734.07 276466.19 -0.006918182 5940.9136 0.00010085724 -11.823776 276323.59 201734.07 276466.19 -0.006918182 5940.9136 0.00010085724 Loop time of 3.3e-07 on 1 procs for 0 steps with 20 atoms 303.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5076875e-06 -5.2681015e-06 -5.5091802e-06) to (7.5829845 7.5810947 7.5810949) with tilt (3.9998029e-13 5.6330941e-08 -1.8030432e-12) triclinic box = (-5.5076875e-06 -5.2694146e-06 -5.5091802e-06) to (7.5829845 7.5829843 7.5810949) with tilt (3.9998029e-13 5.6330941e-08 -1.8030432e-12) triclinic box = (-5.5076875e-06 -5.2694146e-06 -5.5105534e-06) to (7.5829845 7.5829843 7.5829845) with tilt (3.9998029e-13 5.6330941e-08 -1.8030432e-12) triclinic box = (-5.5076875e-06 -5.2694146e-06 -5.5105534e-06) to (7.5829845 7.5829843 7.5829845) with tilt (4.0007999e-13 5.6330941e-08 -1.8030432e-12) triclinic box = (-5.5076875e-06 -5.2694146e-06 -5.5105534e-06) to (7.5829845 7.5829843 7.5829845) with tilt (4.0007999e-13 5.6344981e-08 -1.8030432e-12) triclinic box = (-5.5076875e-06 -5.2694146e-06 -5.5105534e-06) to (7.5829845 7.5829843 7.5829845) with tilt (4.0007999e-13 5.6344981e-08 -1.8034926e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1802395 estimated absolute RMS force accuracy = 1.544135e-05 estimated relative force accuracy = 1.0723424e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.068371463 -11.82252 275622.3 201155.87 275765.01 -0.005407354 5965.5758 -0.007084796 -11.82252 275622.3 201155.87 275765.01 -0.005407354 5965.5758 -0.007084796 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.50906e-06 -5.2694146e-06 -5.5105534e-06) to (7.5848741 7.5829843 7.5829845) with tilt (4.0007999e-13 5.6344981e-08 -1.8034926e-12) triclinic box = (-5.50906e-06 -5.2707276e-06 -5.5105534e-06) to (7.5848741 7.5848739 7.5829845) with tilt (4.0007999e-13 5.6344981e-08 -1.8034926e-12) triclinic box = (-5.50906e-06 -5.2707276e-06 -5.5119266e-06) to (7.5848741 7.5848739 7.5848741) with tilt (4.0007999e-13 5.6344981e-08 -1.8034926e-12) triclinic box = (-5.50906e-06 -5.2707276e-06 -5.5119266e-06) to (7.5848741 7.5848739 7.5848741) with tilt (4.0017968e-13 5.6344981e-08 -1.8034926e-12) triclinic box = (-5.50906e-06 -5.2707276e-06 -5.5119266e-06) to (7.5848741 7.5848739 7.5848741) with tilt (4.0017968e-13 5.6359022e-08 -1.8034926e-12) triclinic box = (-5.50906e-06 -5.2707276e-06 -5.5119266e-06) to (7.5848741 7.5848739 7.5848741) with tilt (4.0017968e-13 5.6359022e-08 -1.803942e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18023691 estimated absolute RMS force accuracy = 1.5440598e-05 estimated relative force accuracy = 1.0722902e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.073567055 -11.821245 274923.51 200580.11 275066.37 0.0041403898 5990.0309 -0.0049087018 -11.821245 274923.51 200580.11 275066.37 0.0041403898 5990.0309 -0.0049087018 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20234 ave 20234 max 20234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20234 Ave neighs/atom = 1011.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5104324e-06 -5.2707276e-06 -5.5119266e-06) to (7.5867637 7.5848739 7.5848741) with tilt (4.0017968e-13 5.6359022e-08 -1.803942e-12) triclinic box = (-5.5104324e-06 -5.2720407e-06 -5.5119266e-06) to (7.5867637 7.5867635 7.5848741) with tilt (4.0017968e-13 5.6359022e-08 -1.803942e-12) triclinic box = (-5.5104324e-06 -5.2720407e-06 -5.5132997e-06) to (7.5867637 7.5867635 7.5867637) with tilt (4.0017968e-13 5.6359022e-08 -1.803942e-12) triclinic box = (-5.5104324e-06 -5.2720407e-06 -5.5132997e-06) to (7.5867637 7.5867635 7.5867637) with tilt (4.0027938e-13 5.6359022e-08 -1.803942e-12) triclinic box = (-5.5104324e-06 -5.2720407e-06 -5.5132997e-06) to (7.5867637 7.5867635 7.5867637) with tilt (4.0027938e-13 5.6373063e-08 -1.803942e-12) triclinic box = (-5.5104324e-06 -5.2720407e-06 -5.5132997e-06) to (7.5867637 7.5867635 7.5867637) with tilt (4.0027938e-13 5.6373063e-08 -1.8043914e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18023432 estimated absolute RMS force accuracy = 1.5439846e-05 estimated relative force accuracy = 1.072238e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.07874698 -11.819972 274226.19 200005.4 274368.12 0.0034789106 6014.2261 0.011897838 -11.819972 274226.19 200005.4 274368.12 0.0034789106 6014.2261 0.011897838 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20232 ave 20232 max 20232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20232 Ave neighs/atom = 1011.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5118049e-06 -5.2720407e-06 -5.5132997e-06) to (7.5886533 7.5867635 7.5867637) with tilt (4.0027938e-13 5.6373063e-08 -1.8043914e-12) triclinic box = (-5.5118049e-06 -5.2733538e-06 -5.5132997e-06) to (7.5886533 7.5886531 7.5867637) with tilt (4.0027938e-13 5.6373063e-08 -1.8043914e-12) triclinic box = (-5.5118049e-06 -5.2733538e-06 -5.5146729e-06) to (7.5886533 7.5886531 7.5886533) with tilt (4.0027938e-13 5.6373063e-08 -1.8043914e-12) triclinic box = (-5.5118049e-06 -5.2733538e-06 -5.5146729e-06) to (7.5886533 7.5886531 7.5886533) with tilt (4.0037908e-13 5.6373063e-08 -1.8043914e-12) triclinic box = (-5.5118049e-06 -5.2733538e-06 -5.5146729e-06) to (7.5886533 7.5886531 7.5886533) with tilt (4.0037908e-13 5.6387103e-08 -1.8043914e-12) triclinic box = (-5.5118049e-06 -5.2733538e-06 -5.5146729e-06) to (7.5886533 7.5886531 7.5886533) with tilt (4.0037908e-13 5.6387103e-08 -1.8048408e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18023173 estimated absolute RMS force accuracy = 1.5439096e-05 estimated relative force accuracy = 1.0721858e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.08392317 -11.818704 273530.39 199431.58 273671.53 -0.00076855118 6038.5157 0.0050977835 -11.818704 273530.39 199431.58 273671.53 -0.00076855118 6038.5157 0.0050977835 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20230 ave 20230 max 20230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20230 Ave neighs/atom = 1011.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5131773e-06 -5.2733538e-06 -5.5146729e-06) to (7.5905429 7.5886531 7.5886533) with tilt (4.0037908e-13 5.6387103e-08 -1.8048408e-12) triclinic box = (-5.5131773e-06 -5.2746669e-06 -5.5146729e-06) to (7.5905429 7.5905427 7.5886533) with tilt (4.0037908e-13 5.6387103e-08 -1.8048408e-12) triclinic box = (-5.5131773e-06 -5.2746669e-06 -5.5160461e-06) to (7.5905429 7.5905427 7.5905429) with tilt (4.0037908e-13 5.6387103e-08 -1.8048408e-12) triclinic box = (-5.5131773e-06 -5.2746669e-06 -5.5160461e-06) to (7.5905429 7.5905427 7.5905429) with tilt (4.0047877e-13 5.6387103e-08 -1.8048408e-12) triclinic box = (-5.5131773e-06 -5.2746669e-06 -5.5160461e-06) to (7.5905429 7.5905427 7.5905429) with tilt (4.0047877e-13 5.6401144e-08 -1.8048408e-12) triclinic box = (-5.5131773e-06 -5.2746669e-06 -5.5160461e-06) to (7.5905429 7.5905427 7.5905429) with tilt (4.0047877e-13 5.6401144e-08 -1.8052902e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022914 estimated absolute RMS force accuracy = 1.5438346e-05 estimated relative force accuracy = 1.0721338e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.089075435 -11.817431 272836.16 198859.23 272976.64 -0.00642165 6062.4377 -0.00070025473 -11.817431 272836.16 198859.23 272976.64 -0.00642165 6062.4377 -0.00070025473 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20216 ave 20216 max 20216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20216 Ave neighs/atom = 1010.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5145498e-06 -5.2746669e-06 -5.5160461e-06) to (7.5924325 7.5905427 7.5905429) with tilt (4.0047877e-13 5.6401144e-08 -1.8052902e-12) triclinic box = (-5.5145498e-06 -5.27598e-06 -5.5160461e-06) to (7.5924325 7.5924323 7.5905429) with tilt (4.0047877e-13 5.6401144e-08 -1.8052902e-12) triclinic box = (-5.5145498e-06 -5.27598e-06 -5.5174193e-06) to (7.5924325 7.5924323 7.5924325) with tilt (4.0047877e-13 5.6401144e-08 -1.8052902e-12) triclinic box = (-5.5145498e-06 -5.27598e-06 -5.5174193e-06) to (7.5924325 7.5924323 7.5924325) with tilt (4.0057847e-13 5.6401144e-08 -1.8052902e-12) triclinic box = (-5.5145498e-06 -5.27598e-06 -5.5174193e-06) to (7.5924325 7.5924323 7.5924325) with tilt (4.0057847e-13 5.6415184e-08 -1.8052902e-12) triclinic box = (-5.5145498e-06 -5.27598e-06 -5.5174193e-06) to (7.5924325 7.5924323 7.5924325) with tilt (4.0057847e-13 5.6415184e-08 -1.8057396e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022655 estimated absolute RMS force accuracy = 1.5437596e-05 estimated relative force accuracy = 1.0720817e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.094210821 -11.816146 272144.17 198288.93 272285.4 0.0085600413 6087.1252 -0.0073276564 -11.816146 272144.17 198288.93 272285.4 0.0085600413 6087.1252 -0.0073276564 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20208 ave 20208 max 20208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20208 Ave neighs/atom = 1010.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5159223e-06 -5.27598e-06 -5.5174193e-06) to (7.5943221 7.5924323 7.5924325) with tilt (4.0057847e-13 5.6415184e-08 -1.8057396e-12) triclinic box = (-5.5159223e-06 -5.2772931e-06 -5.5174193e-06) to (7.5943221 7.5943219 7.5924325) with tilt (4.0057847e-13 5.6415184e-08 -1.8057396e-12) triclinic box = (-5.5159223e-06 -5.2772931e-06 -5.5187924e-06) to (7.5943221 7.5943219 7.5943221) with tilt (4.0057847e-13 5.6415184e-08 -1.8057396e-12) triclinic box = (-5.5159223e-06 -5.2772931e-06 -5.5187924e-06) to (7.5943221 7.5943219 7.5943221) with tilt (4.0067816e-13 5.6415184e-08 -1.8057396e-12) triclinic box = (-5.5159223e-06 -5.2772931e-06 -5.5187924e-06) to (7.5943221 7.5943219 7.5943221) with tilt (4.0067816e-13 5.6429225e-08 -1.8057396e-12) triclinic box = (-5.5159223e-06 -5.2772931e-06 -5.5187924e-06) to (7.5943221 7.5943219 7.5943221) with tilt (4.0067816e-13 5.6429225e-08 -1.8061891e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022396 estimated absolute RMS force accuracy = 1.5436848e-05 estimated relative force accuracy = 1.0720297e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.099340927 -11.814877 271452.98 197719.16 271593.65 -0.011604776 6111.4225 0.0066526253 -11.814877 271452.98 197719.16 271593.65 -0.011604776 6111.4225 0.0066526253 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20204 ave 20204 max 20204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20204 Ave neighs/atom = 1010.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5172947e-06 -5.2772931e-06 -5.5187924e-06) to (7.5962117 7.5943219 7.5943221) with tilt (4.0067816e-13 5.6429225e-08 -1.8061891e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5187924e-06) to (7.5962117 7.5962115 7.5943221) with tilt (4.0067816e-13 5.6429225e-08 -1.8061891e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0067816e-13 5.6429225e-08 -1.8061891e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6429225e-08 -1.8061891e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8061891e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022137 estimated absolute RMS force accuracy = 1.54361e-05 estimated relative force accuracy = 1.0719778e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3608 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0.10445483 -11.8136 270763.25 197151.01 270903.48 0.0015859581 6135.2283 0.0071236576 -11.8136 270763.25 197151.01 270903.48 0.0015859581 6135.2283 0.0071236576 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20200 ave 20200 max 20200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20200 Ave neighs/atom = 1010 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 246272.58186322625261 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022137 estimated absolute RMS force accuracy = 1.54361e-05 estimated relative force accuracy = 1.0719778e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3608 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3608 0 -11.8136 270763.25 197151.01 270903.48 0.0015859587 6135.2283 0.0071236575 -11.8136 270763.25 197151.01 270903.48 0.0015859587 6135.2283 0.0071236575 3609 0 -11.8136 270763.25 197151.01 270903.48 0.0015859584 6135.2283 0.0071236576 -11.8136 270763.25 197151.01 270903.48 0.0015859584 6135.2283 0.0071236576 Loop time of 0.0136834 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.8135995317524 -11.8135995317524 -11.8135995317524 Force two-norm initial, final = 117.85895 117.85895 Force max component initial, final = 74.108896 74.108896 Final line search alpha, max atom move = 1.0294843e-11 7.6293945e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011679 | 0.011679 | 0.011679 | 0.0 | 85.35 Bond | 5.327e-06 | 5.327e-06 | 5.327e-06 | 0.0 | 0.04 Kspace | 9.049e-05 | 9.049e-05 | 9.049e-05 | 0.0 | 0.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081004 | 0.00081004 | 0.00081004 | 0.0 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.442e-06 | 3.442e-06 | 3.442e-06 | 0.0 | 0.03 Other | | 0.001095 | | | 8.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20200 ave 20200 max 20200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20200 Ave neighs/atom = 1010 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022137 estimated absolute RMS force accuracy = 1.54361e-05 estimated relative force accuracy = 1.0719778e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3609 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3609 0.10445483 -11.8136 270752.54 197151.01 270887.27 0.0019518041 6135.1813 0.0074294467 -11.8136 270752.54 197151.01 270887.27 0.0019518041 6135.1813 0.0074294467 3650 0.0021202315 -11.813918 274895.24 198161.67 275024.55 0.0096348338 5615.8512 -0.0053900806 -11.813918 274895.24 198161.67 275024.55 0.0096348338 5615.8512 -0.0053900806 Loop time of 0.0278633 on 1 procs for 41 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.8135995317524 -11.8139169267468 -11.8139184878521 Force two-norm initial, final = 0.44334604 0.0070592887 Force max component initial, final = 0.10445483 0.0021202315 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025668 | 0.025668 | 0.025668 | 0.0 | 92.12 Bond | 9.238e-06 | 9.238e-06 | 9.238e-06 | 0.0 | 0.03 Kspace | 0.00020028 | 0.00020028 | 0.00020028 | 0.0 | 0.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 6.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001645 | | | 0.59 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20200 ave 20200 max 20200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20200 Ave neighs/atom = 1010 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 89 =========================== Changing box ... triclinic box = (-5.4897083e-06 -5.2786062e-06 -5.5201656e-06) to (7.5582307 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.4897083e-06 -5.2522131e-06 -5.5201656e-06) to (7.5582307 7.5582304 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.4897083e-06 -5.2522131e-06 -5.4925648e-06) to (7.5582307 7.5582304 7.5582307) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.4897083e-06 -5.2522131e-06 -5.4925648e-06) to (7.5582307 7.5582304 7.5582307) with tilt (3.9877397e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.4897083e-06 -5.2522131e-06 -5.4925648e-06) to (7.5582307 7.5582304 7.5582307) with tilt (3.9877397e-13 5.6161049e-08 -1.8066385e-12) triclinic box = (-5.4897083e-06 -5.2522131e-06 -5.4925648e-06) to (7.5582307 7.5582304 7.5582307) with tilt (3.9877397e-13 5.6161049e-08 -1.7976053e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18027351 estimated absolute RMS force accuracy = 1.5451269e-05 estimated relative force accuracy = 1.0730312e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.11151557 -11.838663 289233.19 209872.11 289368.31 -0.00046051232 5112.4845 -0.0053288959 -11.838663 289233.19 209872.11 289368.31 -0.00046051232 5112.4845 -0.0053288959 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20272 ave 20272 max 20272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20272 Ave neighs/atom = 1013.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4910876e-06 -5.2522131e-06 -5.4925648e-06) to (7.5601297 7.5582304 7.5582307) with tilt (3.9877397e-13 5.6161049e-08 -1.7976053e-12) triclinic box = (-5.4910876e-06 -5.2535328e-06 -5.4925648e-06) to (7.5601297 7.5601295 7.5582307) with tilt (3.9877397e-13 5.6161049e-08 -1.7976053e-12) triclinic box = (-5.4910876e-06 -5.2535328e-06 -5.4939448e-06) to (7.5601297 7.5601295 7.5601297) with tilt (3.9877397e-13 5.6161049e-08 -1.7976053e-12) triclinic box = (-5.4910876e-06 -5.2535328e-06 -5.4939448e-06) to (7.5601297 7.5601295 7.5601297) with tilt (3.9887416e-13 5.6161049e-08 -1.7976053e-12) triclinic box = (-5.4910876e-06 -5.2535328e-06 -5.4939448e-06) to (7.5601297 7.5601295 7.5601297) with tilt (3.9887416e-13 5.617516e-08 -1.7976053e-12) triclinic box = (-5.4910876e-06 -5.2535328e-06 -5.4939448e-06) to (7.5601297 7.5601295 7.5601297) with tilt (3.9887416e-13 5.617516e-08 -1.7980569e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1802709 estimated absolute RMS force accuracy = 1.5450503e-05 estimated relative force accuracy = 1.0729781e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.10584825 -11.837431 288501.79 209274.35 288637.16 0.0020246878 5137.9812 0.006735809 -11.837431 288501.79 209274.35 288637.16 0.0020246878 5137.9812 0.006735809 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20272 ave 20272 max 20272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20272 Ave neighs/atom = 1013.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4924669e-06 -5.2535328e-06 -5.4939448e-06) to (7.5620288 7.5601295 7.5601297) with tilt (3.9887416e-13 5.617516e-08 -1.7980569e-12) triclinic box = (-5.4924669e-06 -5.2548524e-06 -5.4939448e-06) to (7.5620288 7.5620286 7.5601297) with tilt (3.9887416e-13 5.617516e-08 -1.7980569e-12) triclinic box = (-5.4924669e-06 -5.2548524e-06 -5.4953249e-06) to (7.5620288 7.5620286 7.5620288) with tilt (3.9887416e-13 5.617516e-08 -1.7980569e-12) triclinic box = (-5.4924669e-06 -5.2548524e-06 -5.4953249e-06) to (7.5620288 7.5620286 7.5620288) with tilt (3.9897436e-13 5.617516e-08 -1.7980569e-12) triclinic box = (-5.4924669e-06 -5.2548524e-06 -5.4953249e-06) to (7.5620288 7.5620286 7.5620288) with tilt (3.9897436e-13 5.6189271e-08 -1.7980569e-12) triclinic box = (-5.4924669e-06 -5.2548524e-06 -5.4953249e-06) to (7.5620288 7.5620286 7.5620288) with tilt (3.9897436e-13 5.6189271e-08 -1.7985086e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18026829 estimated absolute RMS force accuracy = 1.5449739e-05 estimated relative force accuracy = 1.072925e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.1002041 -11.836219 287770.79 208676.06 287905.31 -0.0075305996 5164.1767 -0.00052189128 -11.836219 287770.79 208676.06 287905.31 -0.0075305996 5164.1767 -0.00052189128 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20268 ave 20268 max 20268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20268 Ave neighs/atom = 1013.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4938462e-06 -5.2548524e-06 -5.4953249e-06) to (7.5639278 7.5620286 7.5620288) with tilt (3.9897436e-13 5.6189271e-08 -1.7985086e-12) triclinic box = (-5.4938462e-06 -5.2561721e-06 -5.4953249e-06) to (7.5639278 7.5639276 7.5620288) with tilt (3.9897436e-13 5.6189271e-08 -1.7985086e-12) triclinic box = (-5.4938462e-06 -5.2561721e-06 -5.4967049e-06) to (7.5639278 7.5639276 7.5639278) with tilt (3.9897436e-13 5.6189271e-08 -1.7985086e-12) triclinic box = (-5.4938462e-06 -5.2561721e-06 -5.4967049e-06) to (7.5639278 7.5639276 7.5639278) with tilt (3.9907455e-13 5.6189271e-08 -1.7985086e-12) triclinic box = (-5.4938462e-06 -5.2561721e-06 -5.4967049e-06) to (7.5639278 7.5639276 7.5639278) with tilt (3.9907455e-13 5.6203382e-08 -1.7985086e-12) triclinic box = (-5.4938462e-06 -5.2561721e-06 -5.4967049e-06) to (7.5639278 7.5639276 7.5639278) with tilt (3.9907455e-13 5.6203382e-08 -1.7989603e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18026567 estimated absolute RMS force accuracy = 1.5448975e-05 estimated relative force accuracy = 1.0728719e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.094564859 -11.834996 287041.44 208080.07 287175.68 -0.0081267848 5189.8936 -0.0043789983 -11.834996 287041.44 208080.07 287175.68 -0.0081267848 5189.8936 -0.0043789983 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20264 ave 20264 max 20264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20264 Ave neighs/atom = 1013.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4952255e-06 -5.2561721e-06 -5.4967049e-06) to (7.5658269 7.5639276 7.5639278) with tilt (3.9907455e-13 5.6203382e-08 -1.7989603e-12) triclinic box = (-5.4952255e-06 -5.2574917e-06 -5.4967049e-06) to (7.5658269 7.5658267 7.5639278) with tilt (3.9907455e-13 5.6203382e-08 -1.7989603e-12) triclinic box = (-5.4952255e-06 -5.2574917e-06 -5.498085e-06) to (7.5658269 7.5658267 7.5658269) with tilt (3.9907455e-13 5.6203382e-08 -1.7989603e-12) triclinic box = (-5.4952255e-06 -5.2574917e-06 -5.498085e-06) to (7.5658269 7.5658267 7.5658269) with tilt (3.9917475e-13 5.6203382e-08 -1.7989603e-12) triclinic box = (-5.4952255e-06 -5.2574917e-06 -5.498085e-06) to (7.5658269 7.5658267 7.5658269) with tilt (3.9917475e-13 5.6217493e-08 -1.7989603e-12) triclinic box = (-5.4952255e-06 -5.2574917e-06 -5.498085e-06) to (7.5658269 7.5658267 7.5658269) with tilt (3.9917475e-13 5.6217493e-08 -1.7994119e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18026306 estimated absolute RMS force accuracy = 1.5448212e-05 estimated relative force accuracy = 1.0728189e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.088945232 -11.833766 286314.31 207485.61 286448.74 -0.00027449511 5215.9541 0.0031732597 -11.833766 286314.31 207485.61 286448.74 -0.00027449511 5215.9541 0.0031732597 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20256 Ave neighs/atom = 1012.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4966049e-06 -5.2574917e-06 -5.498085e-06) to (7.567726 7.5658267 7.5658269) with tilt (3.9917475e-13 5.6217493e-08 -1.7994119e-12) triclinic box = (-5.4966049e-06 -5.2588114e-06 -5.498085e-06) to (7.567726 7.5677257 7.5658269) with tilt (3.9917475e-13 5.6217493e-08 -1.7994119e-12) triclinic box = (-5.4966049e-06 -5.2588114e-06 -5.499465e-06) to (7.567726 7.5677257 7.567726) with tilt (3.9917475e-13 5.6217493e-08 -1.7994119e-12) triclinic box = (-5.4966049e-06 -5.2588114e-06 -5.499465e-06) to (7.567726 7.5677257 7.567726) with tilt (3.9927494e-13 5.6217493e-08 -1.7994119e-12) triclinic box = (-5.4966049e-06 -5.2588114e-06 -5.499465e-06) to (7.567726 7.5677257 7.567726) with tilt (3.9927494e-13 5.6231603e-08 -1.7994119e-12) triclinic box = (-5.4966049e-06 -5.2588114e-06 -5.499465e-06) to (7.567726 7.5677257 7.567726) with tilt (3.9927494e-13 5.6231603e-08 -1.7998636e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18026045 estimated absolute RMS force accuracy = 1.5447449e-05 estimated relative force accuracy = 1.072766e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.083340683 -11.832544 285588 206891.88 285722.08 -0.0083836736 5241.3926 0.0012523825 -11.832544 285588 206891.88 285722.08 -0.0083836736 5241.3926 0.0012523825 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20244 ave 20244 max 20244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20244 Ave neighs/atom = 1012.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4979842e-06 -5.2588114e-06 -5.499465e-06) to (7.569625 7.5677257 7.567726) with tilt (3.9927494e-13 5.6231603e-08 -1.7998636e-12) triclinic box = (-5.4979842e-06 -5.260131e-06 -5.499465e-06) to (7.569625 7.5696248 7.567726) with tilt (3.9927494e-13 5.6231603e-08 -1.7998636e-12) triclinic box = (-5.4979842e-06 -5.260131e-06 -5.500845e-06) to (7.569625 7.5696248 7.569625) with tilt (3.9927494e-13 5.6231603e-08 -1.7998636e-12) triclinic box = (-5.4979842e-06 -5.260131e-06 -5.500845e-06) to (7.569625 7.5696248 7.569625) with tilt (3.9937514e-13 5.6231603e-08 -1.7998636e-12) triclinic box = (-5.4979842e-06 -5.260131e-06 -5.500845e-06) to (7.569625 7.5696248 7.569625) with tilt (3.9937514e-13 5.6245714e-08 -1.7998636e-12) triclinic box = (-5.4979842e-06 -5.260131e-06 -5.500845e-06) to (7.569625 7.5696248 7.569625) with tilt (3.9937514e-13 5.6245714e-08 -1.8003152e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18025784 estimated absolute RMS force accuracy = 1.5446688e-05 estimated relative force accuracy = 1.0727131e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.077752217 -11.831313 284863.41 206299.49 284996.89 0.0052691141 5266.7066 -0.0042032886 -11.831313 284863.41 206299.49 284996.89 0.0052691141 5266.7066 -0.0042032886 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.4993635e-06 -5.260131e-06 -5.500845e-06) to (7.5715241 7.5696248 7.569625) with tilt (3.9937514e-13 5.6245714e-08 -1.8003152e-12) triclinic box = (-5.4993635e-06 -5.2614507e-06 -5.500845e-06) to (7.5715241 7.5715238 7.569625) with tilt (3.9937514e-13 5.6245714e-08 -1.8003152e-12) triclinic box = (-5.4993635e-06 -5.2614507e-06 -5.5022251e-06) to (7.5715241 7.5715238 7.5715241) with tilt (3.9937514e-13 5.6245714e-08 -1.8003152e-12) triclinic box = (-5.4993635e-06 -5.2614507e-06 -5.5022251e-06) to (7.5715241 7.5715238 7.5715241) with tilt (3.9947533e-13 5.6245714e-08 -1.8003152e-12) triclinic box = (-5.4993635e-06 -5.2614507e-06 -5.5022251e-06) to (7.5715241 7.5715238 7.5715241) with tilt (3.9947533e-13 5.6259825e-08 -1.8003152e-12) triclinic box = (-5.4993635e-06 -5.2614507e-06 -5.5022251e-06) to (7.5715241 7.5715238 7.5715241) with tilt (3.9947533e-13 5.6259825e-08 -1.8007669e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18025523 estimated absolute RMS force accuracy = 1.5445927e-05 estimated relative force accuracy = 1.0726602e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.072174174 -11.830084 284141.09 205709.01 284274.5 -0.015097135 5292.2067 -0.0056972994 -11.830084 284141.09 205709.01 284274.5 -0.015097135 5292.2067 -0.0056972994 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5007428e-06 -5.2614507e-06 -5.5022251e-06) to (7.5734231 7.5715238 7.5715241) with tilt (3.9947533e-13 5.6259825e-08 -1.8007669e-12) triclinic box = (-5.5007428e-06 -5.2627703e-06 -5.5022251e-06) to (7.5734231 7.5734229 7.5715241) with tilt (3.9947533e-13 5.6259825e-08 -1.8007669e-12) triclinic box = (-5.5007428e-06 -5.2627703e-06 -5.5036051e-06) to (7.5734231 7.5734229 7.5734231) with tilt (3.9947533e-13 5.6259825e-08 -1.8007669e-12) triclinic box = (-5.5007428e-06 -5.2627703e-06 -5.5036051e-06) to (7.5734231 7.5734229 7.5734231) with tilt (3.9957553e-13 5.6259825e-08 -1.8007669e-12) triclinic box = (-5.5007428e-06 -5.2627703e-06 -5.5036051e-06) to (7.5734231 7.5734229 7.5734231) with tilt (3.9957553e-13 5.6273936e-08 -1.8007669e-12) triclinic box = (-5.5007428e-06 -5.2627703e-06 -5.5036051e-06) to (7.5734231 7.5734229 7.5734231) with tilt (3.9957553e-13 5.6273936e-08 -1.8012185e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18025262 estimated absolute RMS force accuracy = 1.5445166e-05 estimated relative force accuracy = 1.0726074e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.066612937 -11.82885 283420.24 205120.27 283553.45 0.0083612626 5317.6823 -0.013219477 -11.82885 283420.24 205120.27 283553.45 0.0083612626 5317.6823 -0.013219477 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5021222e-06 -5.2627703e-06 -5.5036051e-06) to (7.5753222 7.5734229 7.5734231) with tilt (3.9957553e-13 5.6273936e-08 -1.8012185e-12) triclinic box = (-5.5021222e-06 -5.26409e-06 -5.5036051e-06) to (7.5753222 7.5753219 7.5734231) with tilt (3.9957553e-13 5.6273936e-08 -1.8012185e-12) triclinic box = (-5.5021222e-06 -5.26409e-06 -5.5049852e-06) to (7.5753222 7.5753219 7.5753222) with tilt (3.9957553e-13 5.6273936e-08 -1.8012185e-12) triclinic box = (-5.5021222e-06 -5.26409e-06 -5.5049852e-06) to (7.5753222 7.5753219 7.5753222) with tilt (3.9967572e-13 5.6273936e-08 -1.8012185e-12) triclinic box = (-5.5021222e-06 -5.26409e-06 -5.5049852e-06) to (7.5753222 7.5753219 7.5753222) with tilt (3.9967572e-13 5.6288047e-08 -1.8012185e-12) triclinic box = (-5.5021222e-06 -5.26409e-06 -5.5049852e-06) to (7.5753222 7.5753219 7.5753222) with tilt (3.9967572e-13 5.6288047e-08 -1.8016702e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18025002 estimated absolute RMS force accuracy = 1.5444407e-05 estimated relative force accuracy = 1.0725547e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.061067054 -11.827613 282701.05 204532.86 282833.45 -0.0023788264 5343.1742 0.0086675843 -11.827613 282701.05 204532.86 282833.45 -0.0023788264 5343.1742 0.0086675843 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5035015e-06 -5.26409e-06 -5.5049852e-06) to (7.5772212 7.5753219 7.5753222) with tilt (3.9967572e-13 5.6288047e-08 -1.8016702e-12) triclinic box = (-5.5035015e-06 -5.2654096e-06 -5.5049852e-06) to (7.5772212 7.577221 7.5753222) with tilt (3.9967572e-13 5.6288047e-08 -1.8016702e-12) triclinic box = (-5.5035015e-06 -5.2654096e-06 -5.5063652e-06) to (7.5772212 7.577221 7.5772212) with tilt (3.9967572e-13 5.6288047e-08 -1.8016702e-12) triclinic box = (-5.5035015e-06 -5.2654096e-06 -5.5063652e-06) to (7.5772212 7.577221 7.5772212) with tilt (3.9977591e-13 5.6288047e-08 -1.8016702e-12) triclinic box = (-5.5035015e-06 -5.2654096e-06 -5.5063652e-06) to (7.5772212 7.577221 7.5772212) with tilt (3.9977591e-13 5.6302157e-08 -1.8016702e-12) triclinic box = (-5.5035015e-06 -5.2654096e-06 -5.5063652e-06) to (7.5772212 7.577221 7.5772212) with tilt (3.9977591e-13 5.6302157e-08 -1.8021219e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18024741 estimated absolute RMS force accuracy = 1.5443648e-05 estimated relative force accuracy = 1.072502e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.055535966 -11.826377 281983.47 203946.3 282115.85 -0.0049831195 5368.176 0.00028068759 -11.826377 281983.47 203946.3 282115.85 -0.0049831195 5368.176 0.00028068759 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5048808e-06 -5.2654096e-06 -5.5063652e-06) to (7.5791203 7.577221 7.5772212) with tilt (3.9977591e-13 5.6302157e-08 -1.8021219e-12) triclinic box = (-5.5048808e-06 -5.2667293e-06 -5.5063652e-06) to (7.5791203 7.57912 7.5772212) with tilt (3.9977591e-13 5.6302157e-08 -1.8021219e-12) triclinic box = (-5.5048808e-06 -5.2667293e-06 -5.5077452e-06) to (7.5791203 7.57912 7.5791203) with tilt (3.9977591e-13 5.6302157e-08 -1.8021219e-12) triclinic box = (-5.5048808e-06 -5.2667293e-06 -5.5077452e-06) to (7.5791203 7.57912 7.5791203) with tilt (3.9987611e-13 5.6302157e-08 -1.8021219e-12) triclinic box = (-5.5048808e-06 -5.2667293e-06 -5.5077452e-06) to (7.5791203 7.57912 7.5791203) with tilt (3.9987611e-13 5.6316268e-08 -1.8021219e-12) triclinic box = (-5.5048808e-06 -5.2667293e-06 -5.5077452e-06) to (7.5791203 7.57912 7.5791203) with tilt (3.9987611e-13 5.6316268e-08 -1.8025735e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1802448 estimated absolute RMS force accuracy = 1.544289e-05 estimated relative force accuracy = 1.0724494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.050015374 -11.825145 281267.39 203361.76 281399.47 0.0051733808 5393.5235 -0.010774948 -11.825145 281267.39 203361.76 281399.47 0.0051733808 5393.5235 -0.010774948 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5062601e-06 -5.2667293e-06 -5.5077452e-06) to (7.5810193 7.57912 7.5791203) with tilt (3.9987611e-13 5.6316268e-08 -1.8025735e-12) triclinic box = (-5.5062601e-06 -5.2680489e-06 -5.5077452e-06) to (7.5810193 7.5810191 7.5791203) with tilt (3.9987611e-13 5.6316268e-08 -1.8025735e-12) triclinic box = (-5.5062601e-06 -5.2680489e-06 -5.5091253e-06) to (7.5810193 7.5810191 7.5810193) with tilt (3.9987611e-13 5.6316268e-08 -1.8025735e-12) triclinic box = (-5.5062601e-06 -5.2680489e-06 -5.5091253e-06) to (7.5810193 7.5810191 7.5810193) with tilt (3.999763e-13 5.6316268e-08 -1.8025735e-12) triclinic box = (-5.5062601e-06 -5.2680489e-06 -5.5091253e-06) to (7.5810193 7.5810191 7.5810193) with tilt (3.999763e-13 5.6330379e-08 -1.8025735e-12) triclinic box = (-5.5062601e-06 -5.2680489e-06 -5.5091253e-06) to (7.5810193 7.5810191 7.5810193) with tilt (3.999763e-13 5.6330379e-08 -1.8030252e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1802422 estimated absolute RMS force accuracy = 1.5442133e-05 estimated relative force accuracy = 1.0723968e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.044512697 -11.823896 280552.43 202779.12 280685.22 0.0010986817 5418.7195 0.00029362208 -11.823896 280552.43 202779.12 280685.22 0.0010986817 5418.7195 0.00029362208 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5076395e-06 -5.2680489e-06 -5.5091253e-06) to (7.5829184 7.5810191 7.5810193) with tilt (3.999763e-13 5.6330379e-08 -1.8030252e-12) triclinic box = (-5.5076395e-06 -5.2693686e-06 -5.5091253e-06) to (7.5829184 7.5829181 7.5810193) with tilt (3.999763e-13 5.6330379e-08 -1.8030252e-12) triclinic box = (-5.5076395e-06 -5.2693686e-06 -5.5105053e-06) to (7.5829184 7.5829181 7.5829184) with tilt (3.999763e-13 5.6330379e-08 -1.8030252e-12) triclinic box = (-5.5076395e-06 -5.2693686e-06 -5.5105053e-06) to (7.5829184 7.5829181 7.5829184) with tilt (4.000765e-13 5.6330379e-08 -1.8030252e-12) triclinic box = (-5.5076395e-06 -5.2693686e-06 -5.5105053e-06) to (7.5829184 7.5829181 7.5829184) with tilt (4.000765e-13 5.634449e-08 -1.8030252e-12) triclinic box = (-5.5076395e-06 -5.2693686e-06 -5.5105053e-06) to (7.5829184 7.5829181 7.5829184) with tilt (4.000765e-13 5.634449e-08 -1.8034768e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18023959 estimated absolute RMS force accuracy = 1.5441376e-05 estimated relative force accuracy = 1.0723442e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.039032904 -11.822663 279839.68 202196.24 279971.12 -0.0044307999 5443.3896 0.0046233881 -11.822663 279839.68 202196.24 279971.12 -0.0044307999 5443.3896 0.0046233881 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5090188e-06 -5.2693686e-06 -5.5105053e-06) to (7.5848174 7.5829181 7.5829184) with tilt (4.000765e-13 5.634449e-08 -1.8034768e-12) triclinic box = (-5.5090188e-06 -5.2706882e-06 -5.5105053e-06) to (7.5848174 7.5848172 7.5829184) with tilt (4.000765e-13 5.634449e-08 -1.8034768e-12) triclinic box = (-5.5090188e-06 -5.2706882e-06 -5.5118854e-06) to (7.5848174 7.5848172 7.5848174) with tilt (4.000765e-13 5.634449e-08 -1.8034768e-12) triclinic box = (-5.5090188e-06 -5.2706882e-06 -5.5118854e-06) to (7.5848174 7.5848172 7.5848174) with tilt (4.0017669e-13 5.634449e-08 -1.8034768e-12) triclinic box = (-5.5090188e-06 -5.2706882e-06 -5.5118854e-06) to (7.5848174 7.5848172 7.5848174) with tilt (4.0017669e-13 5.6358601e-08 -1.8034768e-12) triclinic box = (-5.5090188e-06 -5.2706882e-06 -5.5118854e-06) to (7.5848174 7.5848172 7.5848174) with tilt (4.0017669e-13 5.6358601e-08 -1.8039285e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18023699 estimated absolute RMS force accuracy = 1.544062e-05 estimated relative force accuracy = 1.0722917e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.033544069 -11.821418 279128.72 201616.11 279259.72 0.0031719705 5468.1859 0.0096626582 -11.821418 279128.72 201616.11 279259.72 0.0031719705 5468.1859 0.0096626582 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20240 ave 20240 max 20240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20240 Ave neighs/atom = 1012 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5103981e-06 -5.2706882e-06 -5.5118854e-06) to (7.5867165 7.5848172 7.5848174) with tilt (4.0017669e-13 5.6358601e-08 -1.8039285e-12) triclinic box = (-5.5103981e-06 -5.2720079e-06 -5.5118854e-06) to (7.5867165 7.5867162 7.5848174) with tilt (4.0017669e-13 5.6358601e-08 -1.8039285e-12) triclinic box = (-5.5103981e-06 -5.2720079e-06 -5.5132654e-06) to (7.5867165 7.5867162 7.5867165) with tilt (4.0017669e-13 5.6358601e-08 -1.8039285e-12) triclinic box = (-5.5103981e-06 -5.2720079e-06 -5.5132654e-06) to (7.5867165 7.5867162 7.5867165) with tilt (4.0027689e-13 5.6358601e-08 -1.8039285e-12) triclinic box = (-5.5103981e-06 -5.2720079e-06 -5.5132654e-06) to (7.5867165 7.5867162 7.5867165) with tilt (4.0027689e-13 5.6372712e-08 -1.8039285e-12) triclinic box = (-5.5103981e-06 -5.2720079e-06 -5.5132654e-06) to (7.5867165 7.5867162 7.5867165) with tilt (4.0027689e-13 5.6372712e-08 -1.8043802e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18023438 estimated absolute RMS force accuracy = 1.5439865e-05 estimated relative force accuracy = 1.0722393e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.028092813 -11.820166 278419.3 201036.93 278550.39 -0.017240807 5493.3532 -4.7590136e-05 -11.820166 278419.3 201036.93 278550.39 -0.017240807 5493.3532 -4.7590136e-05 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20234 ave 20234 max 20234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20234 Ave neighs/atom = 1011.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5117774e-06 -5.2720079e-06 -5.5132654e-06) to (7.5886155 7.5867162 7.5867165) with tilt (4.0027689e-13 5.6372712e-08 -1.8043802e-12) triclinic box = (-5.5117774e-06 -5.2733276e-06 -5.5132654e-06) to (7.5886155 7.5886153 7.5867165) with tilt (4.0027689e-13 5.6372712e-08 -1.8043802e-12) triclinic box = (-5.5117774e-06 -5.2733276e-06 -5.5146455e-06) to (7.5886155 7.5886153 7.5886155) with tilt (4.0027689e-13 5.6372712e-08 -1.8043802e-12) triclinic box = (-5.5117774e-06 -5.2733276e-06 -5.5146455e-06) to (7.5886155 7.5886153 7.5886155) with tilt (4.0037708e-13 5.6372712e-08 -1.8043802e-12) triclinic box = (-5.5117774e-06 -5.2733276e-06 -5.5146455e-06) to (7.5886155 7.5886153 7.5886155) with tilt (4.0037708e-13 5.6386822e-08 -1.8043802e-12) triclinic box = (-5.5117774e-06 -5.2733276e-06 -5.5146455e-06) to (7.5886155 7.5886153 7.5886155) with tilt (4.0037708e-13 5.6386822e-08 -1.8048318e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18023178 estimated absolute RMS force accuracy = 1.5439111e-05 estimated relative force accuracy = 1.0721869e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.022648011 -11.818927 277710.82 200459.04 277841.37 -0.010259385 5517.7352 0.002763827 -11.818927 277710.82 200459.04 277841.37 -0.010259385 5517.7352 0.002763827 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20232 ave 20232 max 20232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20232 Ave neighs/atom = 1011.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5131568e-06 -5.2733276e-06 -5.5146455e-06) to (7.5905146 7.5886153 7.5886155) with tilt (4.0037708e-13 5.6386822e-08 -1.8048318e-12) triclinic box = (-5.5131568e-06 -5.2746472e-06 -5.5146455e-06) to (7.5905146 7.5905143 7.5886155) with tilt (4.0037708e-13 5.6386822e-08 -1.8048318e-12) triclinic box = (-5.5131568e-06 -5.2746472e-06 -5.5160255e-06) to (7.5905146 7.5905143 7.5905146) with tilt (4.0037708e-13 5.6386822e-08 -1.8048318e-12) triclinic box = (-5.5131568e-06 -5.2746472e-06 -5.5160255e-06) to (7.5905146 7.5905143 7.5905146) with tilt (4.0047728e-13 5.6386822e-08 -1.8048318e-12) triclinic box = (-5.5131568e-06 -5.2746472e-06 -5.5160255e-06) to (7.5905146 7.5905143 7.5905146) with tilt (4.0047728e-13 5.6400933e-08 -1.8048318e-12) triclinic box = (-5.5131568e-06 -5.2746472e-06 -5.5160255e-06) to (7.5905146 7.5905143 7.5905146) with tilt (4.0047728e-13 5.6400933e-08 -1.8052835e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022917 estimated absolute RMS force accuracy = 1.5438357e-05 estimated relative force accuracy = 1.0721345e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.017214254 -11.817674 277004.73 199882.61 277135.11 0.0014541107 5542.336 -0.00036709359 -11.817674 277004.73 199882.61 277135.11 0.0014541107 5542.336 -0.00036709359 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20210 ave 20210 max 20210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20210 Ave neighs/atom = 1010.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5145361e-06 -5.2746472e-06 -5.5160255e-06) to (7.5924136 7.5905143 7.5905146) with tilt (4.0047728e-13 5.6400933e-08 -1.8052835e-12) triclinic box = (-5.5145361e-06 -5.2759669e-06 -5.5160255e-06) to (7.5924136 7.5924134 7.5905146) with tilt (4.0047728e-13 5.6400933e-08 -1.8052835e-12) triclinic box = (-5.5145361e-06 -5.2759669e-06 -5.5174055e-06) to (7.5924136 7.5924134 7.5924136) with tilt (4.0047728e-13 5.6400933e-08 -1.8052835e-12) triclinic box = (-5.5145361e-06 -5.2759669e-06 -5.5174055e-06) to (7.5924136 7.5924134 7.5924136) with tilt (4.0057747e-13 5.6400933e-08 -1.8052835e-12) triclinic box = (-5.5145361e-06 -5.2759669e-06 -5.5174055e-06) to (7.5924136 7.5924134 7.5924136) with tilt (4.0057747e-13 5.6415044e-08 -1.8052835e-12) triclinic box = (-5.5145361e-06 -5.2759669e-06 -5.5174055e-06) to (7.5924136 7.5924134 7.5924136) with tilt (4.0057747e-13 5.6415044e-08 -1.8057351e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022657 estimated absolute RMS force accuracy = 1.5437604e-05 estimated relative force accuracy = 1.0720822e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.011797163 -11.816424 276300.06 199307.72 276430.18 0.0014922687 5567.0151 0.0085842672 -11.816424 276300.06 199307.72 276430.18 0.0014922687 5567.0151 0.0085842672 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20208 ave 20208 max 20208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20208 Ave neighs/atom = 1010.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5159154e-06 -5.2759669e-06 -5.5174055e-06) to (7.5943127 7.5924134 7.5924136) with tilt (4.0057747e-13 5.6415044e-08 -1.8057351e-12) triclinic box = (-5.5159154e-06 -5.2772865e-06 -5.5174055e-06) to (7.5943127 7.5943125 7.5924136) with tilt (4.0057747e-13 5.6415044e-08 -1.8057351e-12) triclinic box = (-5.5159154e-06 -5.2772865e-06 -5.5187856e-06) to (7.5943127 7.5943125 7.5943127) with tilt (4.0057747e-13 5.6415044e-08 -1.8057351e-12) triclinic box = (-5.5159154e-06 -5.2772865e-06 -5.5187856e-06) to (7.5943127 7.5943125 7.5943127) with tilt (4.0067767e-13 5.6415044e-08 -1.8057351e-12) triclinic box = (-5.5159154e-06 -5.2772865e-06 -5.5187856e-06) to (7.5943127 7.5943125 7.5943127) with tilt (4.0067767e-13 5.6429155e-08 -1.8057351e-12) triclinic box = (-5.5159154e-06 -5.2772865e-06 -5.5187856e-06) to (7.5943127 7.5943125 7.5943127) with tilt (4.0067767e-13 5.6429155e-08 -1.8061868e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022397 estimated absolute RMS force accuracy = 1.5436851e-05 estimated relative force accuracy = 1.07203e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.0063978362 -11.815175 275596.25 198733.6 275725.94 0.0071303151 5591.349 -0.0023939405 -11.815175 275596.25 198733.6 275725.94 0.0071303151 5591.349 -0.0023939405 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20208 ave 20208 max 20208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20208 Ave neighs/atom = 1010.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5172947e-06 -5.2772865e-06 -5.5187856e-06) to (7.5962117 7.5943125 7.5943127) with tilt (4.0067767e-13 5.6429155e-08 -1.8061868e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5187856e-06) to (7.5962117 7.5962115 7.5943127) with tilt (4.0067767e-13 5.6429155e-08 -1.8061868e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0067767e-13 5.6429155e-08 -1.8061868e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6429155e-08 -1.8061868e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8061868e-12) triclinic box = (-5.5172947e-06 -5.2786062e-06 -5.5201656e-06) to (7.5962117 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022137 estimated absolute RMS force accuracy = 1.54361e-05 estimated relative force accuracy = 1.0719778e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.0021202315 -11.813918 274895.24 198161.67 275024.55 0.0096348349 5615.8512 -0.0053900805 -11.813918 274895.24 198161.67 275024.55 0.0096348349 5615.8512 -0.0053900805 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20184 ave 20184 max 20184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20184 Ave neighs/atom = 1009.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.518674e-06 -5.2786062e-06 -5.5201656e-06) to (7.5981108 7.5962115 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.518674e-06 -5.2799258e-06 -5.5201656e-06) to (7.5981108 7.5981106 7.5962117) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.518674e-06 -5.2799258e-06 -5.5215457e-06) to (7.5981108 7.5981106 7.5981108) with tilt (4.0077786e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.518674e-06 -5.2799258e-06 -5.5215457e-06) to (7.5981108 7.5981106 7.5981108) with tilt (4.0087805e-13 5.6443266e-08 -1.8066385e-12) triclinic box = (-5.518674e-06 -5.2799258e-06 -5.5215457e-06) to (7.5981108 7.5981106 7.5981108) with tilt (4.0087805e-13 5.6457376e-08 -1.8066385e-12) triclinic box = (-5.518674e-06 -5.2799258e-06 -5.5215457e-06) to (7.5981108 7.5981106 7.5981108) with tilt (4.0087805e-13 5.6457376e-08 -1.8070901e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18021877 estimated absolute RMS force accuracy = 1.5435349e-05 estimated relative force accuracy = 1.0719257e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.0048887622 -11.81266 274195.73 197590.71 274325.25 0.0023862599 5640.5723 0.0065720906 -11.81266 274195.73 197590.71 274325.25 0.0023862599 5640.5723 0.0065720906 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20136 ave 20136 max 20136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20136 Ave neighs/atom = 1006.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5200534e-06 -5.2799258e-06 -5.5215457e-06) to (7.6000099 7.5981106 7.5981108) with tilt (4.0087805e-13 5.6457376e-08 -1.8070901e-12) triclinic box = (-5.5200534e-06 -5.2812455e-06 -5.5215457e-06) to (7.6000099 7.6000096 7.5981108) with tilt (4.0087805e-13 5.6457376e-08 -1.8070901e-12) triclinic box = (-5.5200534e-06 -5.2812455e-06 -5.5229257e-06) to (7.6000099 7.6000096 7.6000099) with tilt (4.0087805e-13 5.6457376e-08 -1.8070901e-12) triclinic box = (-5.5200534e-06 -5.2812455e-06 -5.5229257e-06) to (7.6000099 7.6000096 7.6000099) with tilt (4.0097825e-13 5.6457376e-08 -1.8070901e-12) triclinic box = (-5.5200534e-06 -5.2812455e-06 -5.5229257e-06) to (7.6000099 7.6000096 7.6000099) with tilt (4.0097825e-13 5.6471487e-08 -1.8070901e-12) triclinic box = (-5.5200534e-06 -5.2812455e-06 -5.5229257e-06) to (7.6000099 7.6000096 7.6000099) with tilt (4.0097825e-13 5.6471487e-08 -1.8075418e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18021617 estimated absolute RMS force accuracy = 1.5434599e-05 estimated relative force accuracy = 1.0718736e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.010265747 -11.811407 273497.28 197021 273625.89 -0.0061172921 5664.8018 -0.0068975684 -11.811407 273497.28 197021 273625.89 -0.0061172921 5664.8018 -0.0068975684 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20080 ave 20080 max 20080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20080 Ave neighs/atom = 1004 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5214327e-06 -5.2812455e-06 -5.5229257e-06) to (7.6019089 7.6000096 7.6000099) with tilt (4.0097825e-13 5.6471487e-08 -1.8075418e-12) triclinic box = (-5.5214327e-06 -5.2825651e-06 -5.5229257e-06) to (7.6019089 7.6019087 7.6000099) with tilt (4.0097825e-13 5.6471487e-08 -1.8075418e-12) triclinic box = (-5.5214327e-06 -5.2825651e-06 -5.5243057e-06) to (7.6019089 7.6019087 7.6019089) with tilt (4.0097825e-13 5.6471487e-08 -1.8075418e-12) triclinic box = (-5.5214327e-06 -5.2825651e-06 -5.5243057e-06) to (7.6019089 7.6019087 7.6019089) with tilt (4.0107844e-13 5.6471487e-08 -1.8075418e-12) triclinic box = (-5.5214327e-06 -5.2825651e-06 -5.5243057e-06) to (7.6019089 7.6019087 7.6019089) with tilt (4.0107844e-13 5.6485598e-08 -1.8075418e-12) triclinic box = (-5.5214327e-06 -5.2825651e-06 -5.5243057e-06) to (7.6019089 7.6019087 7.6019089) with tilt (4.0107844e-13 5.6485598e-08 -1.8079934e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18021357 estimated absolute RMS force accuracy = 1.5433849e-05 estimated relative force accuracy = 1.0718215e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.015625982 -11.810142 272800.25 196452.76 272928.87 -0.0086306679 5688.7567 -0.0033622345 -11.810142 272800.25 196452.76 272928.87 -0.0086306679 5688.7567 -0.0033622345 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20048 ave 20048 max 20048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20048 Ave neighs/atom = 1002.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.522812e-06 -5.2825651e-06 -5.5243057e-06) to (7.603808 7.6019087 7.6019089) with tilt (4.0107844e-13 5.6485598e-08 -1.8079934e-12) triclinic box = (-5.522812e-06 -5.2838848e-06 -5.5243057e-06) to (7.603808 7.6038077 7.6019089) with tilt (4.0107844e-13 5.6485598e-08 -1.8079934e-12) triclinic box = (-5.522812e-06 -5.2838848e-06 -5.5256858e-06) to (7.603808 7.6038077 7.603808) with tilt (4.0107844e-13 5.6485598e-08 -1.8079934e-12) triclinic box = (-5.522812e-06 -5.2838848e-06 -5.5256858e-06) to (7.603808 7.6038077 7.603808) with tilt (4.0117864e-13 5.6485598e-08 -1.8079934e-12) triclinic box = (-5.522812e-06 -5.2838848e-06 -5.5256858e-06) to (7.603808 7.6038077 7.603808) with tilt (4.0117864e-13 5.6499709e-08 -1.8079934e-12) triclinic box = (-5.522812e-06 -5.2838848e-06 -5.5256858e-06) to (7.603808 7.6038077 7.603808) with tilt (4.0117864e-13 5.6499709e-08 -1.8084451e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18021097 estimated absolute RMS force accuracy = 1.5433101e-05 estimated relative force accuracy = 1.0717695e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.020968758 -11.808886 272104.81 195885.8 272233.33 0.0013259764 5712.6312 -0.00059754665 -11.808886 272104.81 195885.8 272233.33 0.0013259764 5712.6312 -0.00059754665 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20048 ave 20048 max 20048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20048 Ave neighs/atom = 1002.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5241913e-06 -5.2838848e-06 -5.5256858e-06) to (7.605707 7.6038077 7.603808) with tilt (4.0117864e-13 5.6499709e-08 -1.8084451e-12) triclinic box = (-5.5241913e-06 -5.2852044e-06 -5.5256858e-06) to (7.605707 7.6057068 7.603808) with tilt (4.0117864e-13 5.6499709e-08 -1.8084451e-12) triclinic box = (-5.5241913e-06 -5.2852044e-06 -5.5270658e-06) to (7.605707 7.6057068 7.605707) with tilt (4.0117864e-13 5.6499709e-08 -1.8084451e-12) triclinic box = (-5.5241913e-06 -5.2852044e-06 -5.5270658e-06) to (7.605707 7.6057068 7.605707) with tilt (4.0127883e-13 5.6499709e-08 -1.8084451e-12) triclinic box = (-5.5241913e-06 -5.2852044e-06 -5.5270658e-06) to (7.605707 7.6057068 7.605707) with tilt (4.0127883e-13 5.651382e-08 -1.8084451e-12) triclinic box = (-5.5241913e-06 -5.2852044e-06 -5.5270658e-06) to (7.605707 7.6057068 7.605707) with tilt (4.0127883e-13 5.651382e-08 -1.8088968e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18020837 estimated absolute RMS force accuracy = 1.5432353e-05 estimated relative force accuracy = 1.0717176e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.026293786 -11.807622 271411.23 195320.38 271539.15 -4.930333e-05 5736.5055 0.0026192103 -11.807622 271411.23 195320.38 271539.15 -4.930333e-05 5736.5055 0.0026192103 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20024 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20024 Ave neighs/atom = 1001.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5255707e-06 -5.2852044e-06 -5.5270658e-06) to (7.6076061 7.6057068 7.605707) with tilt (4.0127883e-13 5.651382e-08 -1.8088968e-12) triclinic box = (-5.5255707e-06 -5.2865241e-06 -5.5270658e-06) to (7.6076061 7.6076058 7.605707) with tilt (4.0127883e-13 5.651382e-08 -1.8088968e-12) triclinic box = (-5.5255707e-06 -5.2865241e-06 -5.5284459e-06) to (7.6076061 7.6076058 7.6076061) with tilt (4.0127883e-13 5.651382e-08 -1.8088968e-12) triclinic box = (-5.5255707e-06 -5.2865241e-06 -5.5284459e-06) to (7.6076061 7.6076058 7.6076061) with tilt (4.0137903e-13 5.651382e-08 -1.8088968e-12) triclinic box = (-5.5255707e-06 -5.2865241e-06 -5.5284459e-06) to (7.6076061 7.6076058 7.6076061) with tilt (4.0137903e-13 5.6527931e-08 -1.8088968e-12) triclinic box = (-5.5255707e-06 -5.2865241e-06 -5.5284459e-06) to (7.6076061 7.6076058 7.6076061) with tilt (4.0137903e-13 5.6527931e-08 -1.8093484e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18020577 estimated absolute RMS force accuracy = 1.5431605e-05 estimated relative force accuracy = 1.0716657e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.031614908 -11.806358 270718.75 194755.82 270846.95 -0.0080213312 5760.6635 0.0056356482 -11.806358 270718.75 194755.82 270846.95 -0.0080213312 5760.6635 0.0056356482 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20024 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20024 Ave neighs/atom = 1001.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.52695e-06 -5.2865241e-06 -5.5284459e-06) to (7.6095051 7.6076058 7.6076061) with tilt (4.0137903e-13 5.6527931e-08 -1.8093484e-12) triclinic box = (-5.52695e-06 -5.2878437e-06 -5.5284459e-06) to (7.6095051 7.6095049 7.6076061) with tilt (4.0137903e-13 5.6527931e-08 -1.8093484e-12) triclinic box = (-5.52695e-06 -5.2878437e-06 -5.5298259e-06) to (7.6095051 7.6095049 7.6095051) with tilt (4.0137903e-13 5.6527931e-08 -1.8093484e-12) triclinic box = (-5.52695e-06 -5.2878437e-06 -5.5298259e-06) to (7.6095051 7.6095049 7.6095051) with tilt (4.0147922e-13 5.6527931e-08 -1.8093484e-12) triclinic box = (-5.52695e-06 -5.2878437e-06 -5.5298259e-06) to (7.6095051 7.6095049 7.6095051) with tilt (4.0147922e-13 5.6542041e-08 -1.8093484e-12) triclinic box = (-5.52695e-06 -5.2878437e-06 -5.5298259e-06) to (7.6095051 7.6095049 7.6095051) with tilt (4.0147922e-13 5.6542041e-08 -1.8098001e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18020318 estimated absolute RMS force accuracy = 1.5430859e-05 estimated relative force accuracy = 1.0716138e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.036916571 -11.805092 270028.52 194193.79 270154.86 -0.011361683 5783.7269 -0.0039551563 -11.805092 270028.52 194193.79 270154.86 -0.011361683 5783.7269 -0.0039551563 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20016 ave 20016 max 20016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20016 Ave neighs/atom = 1000.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5283293e-06 -5.2878437e-06 -5.5298259e-06) to (7.6114042 7.6095049 7.6095051) with tilt (4.0147922e-13 5.6542041e-08 -1.8098001e-12) triclinic box = (-5.5283293e-06 -5.2891634e-06 -5.5298259e-06) to (7.6114042 7.6114039 7.6095051) with tilt (4.0147922e-13 5.6542041e-08 -1.8098001e-12) triclinic box = (-5.5283293e-06 -5.2891634e-06 -5.5312059e-06) to (7.6114042 7.6114039 7.6114042) with tilt (4.0147922e-13 5.6542041e-08 -1.8098001e-12) triclinic box = (-5.5283293e-06 -5.2891634e-06 -5.5312059e-06) to (7.6114042 7.6114039 7.6114042) with tilt (4.0157942e-13 5.6542041e-08 -1.8098001e-12) triclinic box = (-5.5283293e-06 -5.2891634e-06 -5.5312059e-06) to (7.6114042 7.6114039 7.6114042) with tilt (4.0157942e-13 5.6556152e-08 -1.8098001e-12) triclinic box = (-5.5283293e-06 -5.2891634e-06 -5.5312059e-06) to (7.6114042 7.6114039 7.6114042) with tilt (4.0157942e-13 5.6556152e-08 -1.8102517e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18020058 estimated absolute RMS force accuracy = 1.5430113e-05 estimated relative force accuracy = 1.071562e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.04220752 -11.803825 269338 193632.08 269465.17 0.0068436419 5806.8669 0.0067367075 -11.803825 269338 193632.08 269465.17 0.0068436419 5806.8669 0.0067367075 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19992 ave 19992 max 19992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19992 Ave neighs/atom = 999.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5297086e-06 -5.2891634e-06 -5.5312059e-06) to (7.6133032 7.6114039 7.6114042) with tilt (4.0157942e-13 5.6556152e-08 -1.8102517e-12) triclinic box = (-5.5297086e-06 -5.290483e-06 -5.5312059e-06) to (7.6133032 7.613303 7.6114042) with tilt (4.0157942e-13 5.6556152e-08 -1.8102517e-12) triclinic box = (-5.5297086e-06 -5.290483e-06 -5.532586e-06) to (7.6133032 7.613303 7.6133032) with tilt (4.0157942e-13 5.6556152e-08 -1.8102517e-12) triclinic box = (-5.5297086e-06 -5.290483e-06 -5.532586e-06) to (7.6133032 7.613303 7.6133032) with tilt (4.0167961e-13 5.6556152e-08 -1.8102517e-12) triclinic box = (-5.5297086e-06 -5.290483e-06 -5.532586e-06) to (7.6133032 7.613303 7.6133032) with tilt (4.0167961e-13 5.6570263e-08 -1.8102517e-12) triclinic box = (-5.5297086e-06 -5.290483e-06 -5.532586e-06) to (7.6133032 7.613303 7.6133032) with tilt (4.0167961e-13 5.6570263e-08 -1.8107034e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18019799 estimated absolute RMS force accuracy = 1.5429368e-05 estimated relative force accuracy = 1.0715103e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.047484292 -11.802552 268650.13 193073.04 268777.03 0.011479397 5829.3429 -0.012553969 -11.802552 268650.13 193073.04 268777.03 0.011479397 5829.3429 -0.012553969 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19980 ave 19980 max 19980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19980 Ave neighs/atom = 999 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.531088e-06 -5.290483e-06 -5.532586e-06) to (7.6152023 7.613303 7.6133032) with tilt (4.0167961e-13 5.6570263e-08 -1.8107034e-12) triclinic box = (-5.531088e-06 -5.2918027e-06 -5.532586e-06) to (7.6152023 7.615202 7.6133032) with tilt (4.0167961e-13 5.6570263e-08 -1.8107034e-12) triclinic box = (-5.531088e-06 -5.2918027e-06 -5.533966e-06) to (7.6152023 7.615202 7.6152023) with tilt (4.0167961e-13 5.6570263e-08 -1.8107034e-12) triclinic box = (-5.531088e-06 -5.2918027e-06 -5.533966e-06) to (7.6152023 7.615202 7.6152023) with tilt (4.017798e-13 5.6570263e-08 -1.8107034e-12) triclinic box = (-5.531088e-06 -5.2918027e-06 -5.533966e-06) to (7.6152023 7.615202 7.6152023) with tilt (4.017798e-13 5.6584374e-08 -1.8107034e-12) triclinic box = (-5.531088e-06 -5.2918027e-06 -5.533966e-06) to (7.6152023 7.615202 7.6152023) with tilt (4.017798e-13 5.6584374e-08 -1.8111551e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18019539 estimated absolute RMS force accuracy = 1.5428623e-05 estimated relative force accuracy = 1.0714586e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.052754291 -11.801288 267961.7 192511.11 268088.34 -0.0033003487 5854.6721 -0.0054385622 -11.801288 267961.7 192511.11 268088.34 -0.0033003487 5854.6721 -0.0054385622 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19964 ave 19964 max 19964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19964 Ave neighs/atom = 998.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5324673e-06 -5.2918027e-06 -5.533966e-06) to (7.6171013 7.615202 7.6152023) with tilt (4.017798e-13 5.6584374e-08 -1.8111551e-12) triclinic box = (-5.5324673e-06 -5.2931223e-06 -5.533966e-06) to (7.6171013 7.6171011 7.6152023) with tilt (4.017798e-13 5.6584374e-08 -1.8111551e-12) triclinic box = (-5.5324673e-06 -5.2931223e-06 -5.5353461e-06) to (7.6171013 7.6171011 7.6171013) with tilt (4.017798e-13 5.6584374e-08 -1.8111551e-12) triclinic box = (-5.5324673e-06 -5.2931223e-06 -5.5353461e-06) to (7.6171013 7.6171011 7.6171013) with tilt (4.0188e-13 5.6584374e-08 -1.8111551e-12) triclinic box = (-5.5324673e-06 -5.2931223e-06 -5.5353461e-06) to (7.6171013 7.6171011 7.6171013) with tilt (4.0188e-13 5.6598485e-08 -1.8111551e-12) triclinic box = (-5.5324673e-06 -5.2931223e-06 -5.5353461e-06) to (7.6171013 7.6171011 7.6171013) with tilt (4.0188e-13 5.6598485e-08 -1.8116067e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1801928 estimated absolute RMS force accuracy = 1.5427879e-05 estimated relative force accuracy = 1.0714069e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.057992928 -11.800011 267277.52 191953.88 267403.91 -0.011102603 5877.7539 0.013066604 -11.800011 267277.52 191953.88 267403.91 -0.011102603 5877.7539 0.013066604 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19960 ave 19960 max 19960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19960 Ave neighs/atom = 998 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5338466e-06 -5.2931223e-06 -5.5353461e-06) to (7.6190004 7.6171011 7.6171013) with tilt (4.0188e-13 5.6598485e-08 -1.8116067e-12) triclinic box = (-5.5338466e-06 -5.294442e-06 -5.5353461e-06) to (7.6190004 7.6190001 7.6171013) with tilt (4.0188e-13 5.6598485e-08 -1.8116067e-12) triclinic box = (-5.5338466e-06 -5.294442e-06 -5.5367261e-06) to (7.6190004 7.6190001 7.6190004) with tilt (4.0188e-13 5.6598485e-08 -1.8116067e-12) triclinic box = (-5.5338466e-06 -5.294442e-06 -5.5367261e-06) to (7.6190004 7.6190001 7.6190004) with tilt (4.0198019e-13 5.6598485e-08 -1.8116067e-12) triclinic box = (-5.5338466e-06 -5.294442e-06 -5.5367261e-06) to (7.6190004 7.6190001 7.6190004) with tilt (4.0198019e-13 5.6612595e-08 -1.8116067e-12) triclinic box = (-5.5338466e-06 -5.294442e-06 -5.5367261e-06) to (7.6190004 7.6190001 7.6190004) with tilt (4.0198019e-13 5.6612595e-08 -1.8120584e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1801902 estimated absolute RMS force accuracy = 1.5427136e-05 estimated relative force accuracy = 1.0713553e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.063220047 -11.798736 266594.89 191397.8 266720.83 0.00032655163 5900.7721 0.0047151177 -11.798736 266594.89 191397.8 266720.83 0.00032655163 5900.7721 0.0047151177 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19944 ave 19944 max 19944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19944 Ave neighs/atom = 997.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5352259e-06 -5.294442e-06 -5.5367261e-06) to (7.6208994 7.6190001 7.6190004) with tilt (4.0198019e-13 5.6612595e-08 -1.8120584e-12) triclinic box = (-5.5352259e-06 -5.2957616e-06 -5.5367261e-06) to (7.6208994 7.6208992 7.6190004) with tilt (4.0198019e-13 5.6612595e-08 -1.8120584e-12) triclinic box = (-5.5352259e-06 -5.2957616e-06 -5.5381062e-06) to (7.6208994 7.6208992 7.6208994) with tilt (4.0198019e-13 5.6612595e-08 -1.8120584e-12) triclinic box = (-5.5352259e-06 -5.2957616e-06 -5.5381062e-06) to (7.6208994 7.6208992 7.6208994) with tilt (4.0208039e-13 5.6612595e-08 -1.8120584e-12) triclinic box = (-5.5352259e-06 -5.2957616e-06 -5.5381062e-06) to (7.6208994 7.6208992 7.6208994) with tilt (4.0208039e-13 5.6626706e-08 -1.8120584e-12) triclinic box = (-5.5352259e-06 -5.2957616e-06 -5.5381062e-06) to (7.6208994 7.6208992 7.6208994) with tilt (4.0208039e-13 5.6626706e-08 -1.81251e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18018761 estimated absolute RMS force accuracy = 1.5426394e-05 estimated relative force accuracy = 1.0713038e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.068442958 -11.797463 265913.4 190842.95 266039.16 0.0091593244 5923.9918 0.008212798 -11.797463 265913.4 190842.95 266039.16 0.0091593244 5923.9918 0.008212798 Loop time of 3.2e-07 on 1 procs for 0 steps with 20 atoms 312.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19944 ave 19944 max 19944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19944 Ave neighs/atom = 997.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5366053e-06 -5.2957616e-06 -5.5381062e-06) to (7.6227985 7.6208992 7.6208994) with tilt (4.0208039e-13 5.6626706e-08 -1.81251e-12) triclinic box = (-5.5366053e-06 -5.2970813e-06 -5.5381062e-06) to (7.6227985 7.6227982 7.6208994) with tilt (4.0208039e-13 5.6626706e-08 -1.81251e-12) triclinic box = (-5.5366053e-06 -5.2970813e-06 -5.5394862e-06) to (7.6227985 7.6227982 7.6227985) with tilt (4.0208039e-13 5.6626706e-08 -1.81251e-12) triclinic box = (-5.5366053e-06 -5.2970813e-06 -5.5394862e-06) to (7.6227985 7.6227982 7.6227985) with tilt (4.0218058e-13 5.6626706e-08 -1.81251e-12) triclinic box = (-5.5366053e-06 -5.2970813e-06 -5.5394862e-06) to (7.6227985 7.6227982 7.6227985) with tilt (4.0218058e-13 5.6640817e-08 -1.81251e-12) triclinic box = (-5.5366053e-06 -5.2970813e-06 -5.5394862e-06) to (7.6227985 7.6227982 7.6227985) with tilt (4.0218058e-13 5.6640817e-08 -1.8129617e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18018502 estimated absolute RMS force accuracy = 1.5425652e-05 estimated relative force accuracy = 1.0712523e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.073643744 -11.79618 265233.48 190289.44 265359.25 -0.0064229925 5946.9301 -0.012903541 -11.79618 265233.48 190289.44 265359.25 -0.0064229925 5946.9301 -0.012903541 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19936 ave 19936 max 19936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19936 Ave neighs/atom = 996.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5379846e-06 -5.2970813e-06 -5.5394862e-06) to (7.6246975 7.6227982 7.6227985) with tilt (4.0218058e-13 5.6640817e-08 -1.8129617e-12) triclinic box = (-5.5379846e-06 -5.2984009e-06 -5.5394862e-06) to (7.6246975 7.6246973 7.6227985) with tilt (4.0218058e-13 5.6640817e-08 -1.8129617e-12) triclinic box = (-5.5379846e-06 -5.2984009e-06 -5.5408662e-06) to (7.6246975 7.6246973 7.6246975) with tilt (4.0218058e-13 5.6640817e-08 -1.8129617e-12) triclinic box = (-5.5379846e-06 -5.2984009e-06 -5.5408662e-06) to (7.6246975 7.6246973 7.6246975) with tilt (4.0228078e-13 5.6640817e-08 -1.8129617e-12) triclinic box = (-5.5379846e-06 -5.2984009e-06 -5.5408662e-06) to (7.6246975 7.6246973 7.6246975) with tilt (4.0228078e-13 5.6654928e-08 -1.8129617e-12) triclinic box = (-5.5379846e-06 -5.2984009e-06 -5.5408662e-06) to (7.6246975 7.6246973 7.6246975) with tilt (4.0228078e-13 5.6654928e-08 -1.8134134e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18018242 estimated absolute RMS force accuracy = 1.5424911e-05 estimated relative force accuracy = 1.0712008e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.078833902 -11.794901 264555.51 189737.5 264680.64 0.0049032745 5969.8047 -0.0089256894 -11.794901 264555.51 189737.5 264680.64 0.0049032745 5969.8047 -0.0089256894 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19912 ave 19912 max 19912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19912 Ave neighs/atom = 995.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5393639e-06 -5.2984009e-06 -5.5408662e-06) to (7.6265966 7.6246973 7.6246975) with tilt (4.0228078e-13 5.6654928e-08 -1.8134134e-12) triclinic box = (-5.5393639e-06 -5.2997206e-06 -5.5408662e-06) to (7.6265966 7.6265964 7.6246975) with tilt (4.0228078e-13 5.6654928e-08 -1.8134134e-12) triclinic box = (-5.5393639e-06 -5.2997206e-06 -5.5422463e-06) to (7.6265966 7.6265964 7.6265966) with tilt (4.0228078e-13 5.6654928e-08 -1.8134134e-12) triclinic box = (-5.5393639e-06 -5.2997206e-06 -5.5422463e-06) to (7.6265966 7.6265964 7.6265966) with tilt (4.0238097e-13 5.6654928e-08 -1.8134134e-12) triclinic box = (-5.5393639e-06 -5.2997206e-06 -5.5422463e-06) to (7.6265966 7.6265964 7.6265966) with tilt (4.0238097e-13 5.6669039e-08 -1.8134134e-12) triclinic box = (-5.5393639e-06 -5.2997206e-06 -5.5422463e-06) to (7.6265966 7.6265964 7.6265966) with tilt (4.0238097e-13 5.6669039e-08 -1.813865e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18017983 estimated absolute RMS force accuracy = 1.5424171e-05 estimated relative force accuracy = 1.0711494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.08400597 -11.79362 263878.36 189186.62 264003.31 0.0012132718 5992.7111 0.0065443596 -11.79362 263878.36 189186.62 264003.31 0.0012132718 5992.7111 0.0065443596 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19912 ave 19912 max 19912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19912 Ave neighs/atom = 995.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5407432e-06 -5.2997206e-06 -5.5422463e-06) to (7.6284956 7.6265964 7.6265966) with tilt (4.0238097e-13 5.6669039e-08 -1.813865e-12) triclinic box = (-5.5407432e-06 -5.3010402e-06 -5.5422463e-06) to (7.6284956 7.6284954 7.6265966) with tilt (4.0238097e-13 5.6669039e-08 -1.813865e-12) triclinic box = (-5.5407432e-06 -5.3010402e-06 -5.5436263e-06) to (7.6284956 7.6284954 7.6284956) with tilt (4.0238097e-13 5.6669039e-08 -1.813865e-12) triclinic box = (-5.5407432e-06 -5.3010402e-06 -5.5436263e-06) to (7.6284956 7.6284954 7.6284956) with tilt (4.0248117e-13 5.6669039e-08 -1.813865e-12) triclinic box = (-5.5407432e-06 -5.3010402e-06 -5.5436263e-06) to (7.6284956 7.6284954 7.6284956) with tilt (4.0248117e-13 5.6683149e-08 -1.813865e-12) triclinic box = (-5.5407432e-06 -5.3010402e-06 -5.5436263e-06) to (7.6284956 7.6284954 7.6284956) with tilt (4.0248117e-13 5.6683149e-08 -1.8143167e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18017724 estimated absolute RMS force accuracy = 1.5423432e-05 estimated relative force accuracy = 1.071098e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.089168431 -11.792342 263202.54 188636.56 263327.39 0.0058082054 6015.4662 -0.0011097344 -11.792342 263202.54 188636.56 263327.39 0.0058082054 6015.4662 -0.0011097344 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19888 ave 19888 max 19888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19888 Ave neighs/atom = 994.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5421226e-06 -5.3010402e-06 -5.5436263e-06) to (7.6303947 7.6284954 7.6284956) with tilt (4.0248117e-13 5.6683149e-08 -1.8143167e-12) triclinic box = (-5.5421226e-06 -5.3023599e-06 -5.5436263e-06) to (7.6303947 7.6303945 7.6284956) with tilt (4.0248117e-13 5.6683149e-08 -1.8143167e-12) triclinic box = (-5.5421226e-06 -5.3023599e-06 -5.5450064e-06) to (7.6303947 7.6303945 7.6303947) with tilt (4.0248117e-13 5.6683149e-08 -1.8143167e-12) triclinic box = (-5.5421226e-06 -5.3023599e-06 -5.5450064e-06) to (7.6303947 7.6303945 7.6303947) with tilt (4.0258136e-13 5.6683149e-08 -1.8143167e-12) triclinic box = (-5.5421226e-06 -5.3023599e-06 -5.5450064e-06) to (7.6303947 7.6303945 7.6303947) with tilt (4.0258136e-13 5.669726e-08 -1.8143167e-12) triclinic box = (-5.5421226e-06 -5.3023599e-06 -5.5450064e-06) to (7.6303947 7.6303945 7.6303947) with tilt (4.0258136e-13 5.669726e-08 -1.8147683e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18017465 estimated absolute RMS force accuracy = 1.5422693e-05 estimated relative force accuracy = 1.0710467e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.094315571 -11.79105 262529.14 188086.18 262653.49 -0.0047533469 6038.4395 -0.0060250565 -11.79105 262529.14 188086.18 262653.49 -0.0047533469 6038.4395 -0.0060250565 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19856 ave 19856 max 19856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19856 Ave neighs/atom = 992.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5435019e-06 -5.3023599e-06 -5.5450064e-06) to (7.6322938 7.6303945 7.6303947) with tilt (4.0258136e-13 5.669726e-08 -1.8147683e-12) triclinic box = (-5.5435019e-06 -5.3036795e-06 -5.5450064e-06) to (7.6322938 7.6322935 7.6303947) with tilt (4.0258136e-13 5.669726e-08 -1.8147683e-12) triclinic box = (-5.5435019e-06 -5.3036795e-06 -5.5463864e-06) to (7.6322938 7.6322935 7.6322938) with tilt (4.0258136e-13 5.669726e-08 -1.8147683e-12) triclinic box = (-5.5435019e-06 -5.3036795e-06 -5.5463864e-06) to (7.6322938 7.6322935 7.6322938) with tilt (4.0268155e-13 5.669726e-08 -1.8147683e-12) triclinic box = (-5.5435019e-06 -5.3036795e-06 -5.5463864e-06) to (7.6322938 7.6322935 7.6322938) with tilt (4.0268155e-13 5.6711371e-08 -1.8147683e-12) triclinic box = (-5.5435019e-06 -5.3036795e-06 -5.5463864e-06) to (7.6322938 7.6322935 7.6322938) with tilt (4.0268155e-13 5.6711371e-08 -1.81522e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18017206 estimated absolute RMS force accuracy = 1.5421955e-05 estimated relative force accuracy = 1.0709955e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.09944182 -11.789765 261856.24 187539.7 261980.31 0.001856177 6060.8875 0.0016014039 -11.789765 261856.24 187539.7 261980.31 0.001856177 6060.8875 0.0016014039 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19856 ave 19856 max 19856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19856 Ave neighs/atom = 992.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5448812e-06 -5.3036795e-06 -5.5463864e-06) to (7.6341928 7.6322935 7.6322938) with tilt (4.0268155e-13 5.6711371e-08 -1.81522e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5463864e-06) to (7.6341928 7.6341926 7.6322938) with tilt (4.0268155e-13 5.6711371e-08 -1.81522e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0268155e-13 5.6711371e-08 -1.81522e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6711371e-08 -1.81522e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6725482e-08 -1.81522e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6725482e-08 -1.8156717e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016947 estimated absolute RMS force accuracy = 1.5421217e-05 estimated relative force accuracy = 1.0709443e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3650 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0.10456197 -11.788478 261185.63 186994.35 261309.61 -0.0070026185 6083.365 -0.0025380988 -11.788478 261185.63 186994.35 261309.61 -0.0070026185 6083.365 -0.0025380988 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19808 ave 19808 max 19808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19808 Ave neighs/atom = 990.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 236496.52849512195098 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6725482e-08 -1.8156717e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6725482e-08 -1.8156717e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6725482e-08 -1.8156717e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6725482e-08 -1.8156717e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6725482e-08 -1.8156717e-12) triclinic box = (-5.5448812e-06 -5.3049992e-06 -5.5477664e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0278175e-13 5.6725482e-08 -1.8156717e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016947 estimated absolute RMS force accuracy = 1.5421217e-05 estimated relative force accuracy = 1.0709443e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3650 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3650 0 -11.788478 261185.63 186994.35 261309.61 -0.0070026182 6083.365 -0.0025380991 -11.788478 261185.63 186994.35 261309.61 -0.0070026182 6083.365 -0.0025380991 3652 0 -11.788478 261185.58 186994.3 261309.58 -0.0047247819 6083.3813 -0.017303888 -11.788478 261185.58 186994.3 261309.58 -0.0047247819 6083.3813 -0.017303888 Loop time of 0.0241742 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7884783450786 -11.7884784095191 -11.7884784095191 Force two-norm initial, final = 115.00102 115.001 Force max component initial, final = 72.56236 72.562352 Final line search alpha, max atom move = 1.051426e-11 7.6293945e-10 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020551 | 0.020551 | 0.020551 | 0.0 | 85.01 Bond | 9.155e-06 | 9.155e-06 | 9.155e-06 | 0.0 | 0.04 Kspace | 0.00015945 | 0.00015945 | 0.00015945 | 0.0 | 0.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014473 | 0.0014473 | 0.0014473 | 0.0 | 5.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.011e-06 | 6.011e-06 | 6.011e-06 | 0.0 | 0.02 Other | | 0.002001 | | | 8.28 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19808 ave 19808 max 19808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19808 Ave neighs/atom = 990.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016947 estimated absolute RMS force accuracy = 1.5421217e-05 estimated relative force accuracy = 1.0709443e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3652 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3652 0.10456181 -11.788478 261175.71 186994.3 261295.19 -0.0046845337 6082.8674 -0.017173789 -11.788478 261175.71 186994.3 261295.19 -0.0046845337 6082.8674 -0.017173789 3693 0.0018667603 -11.788794 265261.83 187989.48 265376.31 -0.0089713862 5601.3103 0.017401712 -11.788794 265261.83 187989.48 265376.31 -0.0089713862 5601.3103 0.017401712 Loop time of 0.0274426 on 1 procs for 41 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.7884784095192 -11.7887934958237 -11.7887939726763 Force two-norm initial, final = 0.44531796 0.0067846465 Force max component initial, final = 0.10456181 0.0018667603 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025229 | 0.025229 | 0.025229 | 0.0 | 91.94 Bond | 9.515e-06 | 9.515e-06 | 9.515e-06 | 0.0 | 0.03 Kspace | 0.00020331 | 0.00020331 | 0.00020331 | 0.0 | 0.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 6.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001666 | | | 0.61 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19808 ave 19808 max 19808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19808 Ave neighs/atom = 990.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 90 =========================== Changing box ... triclinic box = (-5.5403274e-06 -5.3216721e-06 -5.5710642e-06) to (7.5960219 7.6341926 7.6341928) with tilt (4.0154018e-13 5.7810206e-08 -1.8161011e-12) triclinic box = (-5.5403274e-06 -5.2950637e-06 -5.5710642e-06) to (7.5960219 7.5960216 7.6341928) with tilt (4.0154018e-13 5.7810206e-08 -1.8161011e-12) triclinic box = (-5.5403274e-06 -5.2950637e-06 -5.5432088e-06) to (7.5960219 7.5960216 7.5960219) with tilt (4.0154018e-13 5.7810206e-08 -1.8161011e-12) triclinic box = (-5.5403274e-06 -5.2950637e-06 -5.5432088e-06) to (7.5960219 7.5960216 7.5960219) with tilt (3.9953248e-13 5.7810206e-08 -1.8161011e-12) triclinic box = (-5.5403274e-06 -5.2950637e-06 -5.5432088e-06) to (7.5960219 7.5960216 7.5960219) with tilt (3.9953248e-13 5.7521155e-08 -1.8161011e-12) triclinic box = (-5.5403274e-06 -5.2950637e-06 -5.5432088e-06) to (7.5960219 7.5960216 7.5960219) with tilt (3.9953248e-13 5.7521155e-08 -1.8070206e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18022163 estimated absolute RMS force accuracy = 1.5436175e-05 estimated relative force accuracy = 1.071983e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.11174362 -11.813719 279214.28 199240.41 279333.96 0.0028064073 5124.6419 -0.00095627359 -11.813719 279214.28 199240.41 279333.96 0.0028064073 5124.6419 -0.00095627359 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20172 ave 20172 max 20172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20172 Ave neighs/atom = 1008.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5417195e-06 -5.2950637e-06 -5.5432088e-06) to (7.5979304 7.5960216 7.5960219) with tilt (3.9953248e-13 5.7521155e-08 -1.8070206e-12) triclinic box = (-5.5417195e-06 -5.2963941e-06 -5.5432088e-06) to (7.5979304 7.5979302 7.5960219) with tilt (3.9953248e-13 5.7521155e-08 -1.8070206e-12) triclinic box = (-5.5417195e-06 -5.2963941e-06 -5.5446016e-06) to (7.5979304 7.5979302 7.5979304) with tilt (3.9953248e-13 5.7521155e-08 -1.8070206e-12) triclinic box = (-5.5417195e-06 -5.2963941e-06 -5.5446016e-06) to (7.5979304 7.5979302 7.5979304) with tilt (3.9963287e-13 5.7521155e-08 -1.8070206e-12) triclinic box = (-5.5417195e-06 -5.2963941e-06 -5.5446016e-06) to (7.5979304 7.5979302 7.5979304) with tilt (3.9963287e-13 5.7535607e-08 -1.8070206e-12) triclinic box = (-5.5417195e-06 -5.2963941e-06 -5.5446016e-06) to (7.5979304 7.5979302 7.5979304) with tilt (3.9963287e-13 5.7535607e-08 -1.8074746e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18021902 estimated absolute RMS force accuracy = 1.543542e-05 estimated relative force accuracy = 1.0719306e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.10606972 -11.812492 278501.89 198665.07 278621.34 0.0075123171 5149.4434 -0.010732704 -11.812492 278501.89 198665.07 278621.34 0.0075123171 5149.4434 -0.010732704 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20116 ave 20116 max 20116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20116 Ave neighs/atom = 1005.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5431115e-06 -5.2963941e-06 -5.5446016e-06) to (7.599839 7.5979302 7.5979304) with tilt (3.9963287e-13 5.7535607e-08 -1.8074746e-12) triclinic box = (-5.5431115e-06 -5.2977245e-06 -5.5446016e-06) to (7.599839 7.5998387 7.5979304) with tilt (3.9963287e-13 5.7535607e-08 -1.8074746e-12) triclinic box = (-5.5431115e-06 -5.2977245e-06 -5.5459944e-06) to (7.599839 7.5998387 7.599839) with tilt (3.9963287e-13 5.7535607e-08 -1.8074746e-12) triclinic box = (-5.5431115e-06 -5.2977245e-06 -5.5459944e-06) to (7.599839 7.5998387 7.599839) with tilt (3.9973325e-13 5.7535607e-08 -1.8074746e-12) triclinic box = (-5.5431115e-06 -5.2977245e-06 -5.5459944e-06) to (7.599839 7.5998387 7.599839) with tilt (3.9973325e-13 5.755006e-08 -1.8074746e-12) triclinic box = (-5.5431115e-06 -5.2977245e-06 -5.5459944e-06) to (7.599839 7.5998387 7.599839) with tilt (3.9973325e-13 5.755006e-08 -1.8079286e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1802164 estimated absolute RMS force accuracy = 1.5434666e-05 estimated relative force accuracy = 1.0718783e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.1004104 -11.811265 277791.26 198090.77 277910.49 -0.001083195 5174.1452 0.0089436508 -11.811265 277791.26 198090.77 277910.49 -0.001083195 5174.1452 0.0089436508 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20084 ave 20084 max 20084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20084 Ave neighs/atom = 1004.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5445036e-06 -5.2977245e-06 -5.5459944e-06) to (7.6017475 7.5998387 7.599839) with tilt (3.9973325e-13 5.755006e-08 -1.8079286e-12) triclinic box = (-5.5445036e-06 -5.299055e-06 -5.5459944e-06) to (7.6017475 7.6017473 7.599839) with tilt (3.9973325e-13 5.755006e-08 -1.8079286e-12) triclinic box = (-5.5445036e-06 -5.299055e-06 -5.5473871e-06) to (7.6017475 7.6017473 7.6017475) with tilt (3.9973325e-13 5.755006e-08 -1.8079286e-12) triclinic box = (-5.5445036e-06 -5.299055e-06 -5.5473871e-06) to (7.6017475 7.6017473 7.6017475) with tilt (3.9983364e-13 5.755006e-08 -1.8079286e-12) triclinic box = (-5.5445036e-06 -5.299055e-06 -5.5473871e-06) to (7.6017475 7.6017473 7.6017475) with tilt (3.9983364e-13 5.7564512e-08 -1.8079286e-12) triclinic box = (-5.5445036e-06 -5.299055e-06 -5.5473871e-06) to (7.6017475 7.6017473 7.6017475) with tilt (3.9983364e-13 5.7564512e-08 -1.8083826e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18021379 estimated absolute RMS force accuracy = 1.5433913e-05 estimated relative force accuracy = 1.0718259e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.094773281 -11.810022 277082.6 197518.63 277201.56 -9.240469e-05 5199.162 -0.008749968 -11.810022 277082.6 197518.63 277201.56 -9.240469e-05 5199.162 -0.008749968 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20040 ave 20040 max 20040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20040 Ave neighs/atom = 1002 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5458956e-06 -5.299055e-06 -5.5473871e-06) to (7.6036561 7.6017473 7.6017475) with tilt (3.9983364e-13 5.7564512e-08 -1.8083826e-12) triclinic box = (-5.5458956e-06 -5.3003854e-06 -5.5473871e-06) to (7.6036561 7.6036558 7.6017475) with tilt (3.9983364e-13 5.7564512e-08 -1.8083826e-12) triclinic box = (-5.5458956e-06 -5.3003854e-06 -5.5487799e-06) to (7.6036561 7.6036558 7.6036561) with tilt (3.9983364e-13 5.7564512e-08 -1.8083826e-12) triclinic box = (-5.5458956e-06 -5.3003854e-06 -5.5487799e-06) to (7.6036561 7.6036558 7.6036561) with tilt (3.9993402e-13 5.7564512e-08 -1.8083826e-12) triclinic box = (-5.5458956e-06 -5.3003854e-06 -5.5487799e-06) to (7.6036561 7.6036558 7.6036561) with tilt (3.9993402e-13 5.7578965e-08 -1.8083826e-12) triclinic box = (-5.5458956e-06 -5.3003854e-06 -5.5487799e-06) to (7.6036561 7.6036558 7.6036561) with tilt (3.9993402e-13 5.7578965e-08 -1.8088367e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18021118 estimated absolute RMS force accuracy = 1.543316e-05 estimated relative force accuracy = 1.0717737e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.089139388 -11.808796 276374.44 196947.36 276493.23 -0.0060604829 5223.581 0.013824277 -11.808796 276374.44 196947.36 276493.23 -0.0060604829 5223.581 0.013824277 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20032 ave 20032 max 20032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20032 Ave neighs/atom = 1001.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5472876e-06 -5.3003854e-06 -5.5487799e-06) to (7.6055646 7.6036558 7.6036561) with tilt (3.9993402e-13 5.7578965e-08 -1.8088367e-12) triclinic box = (-5.5472876e-06 -5.3017158e-06 -5.5487799e-06) to (7.6055646 7.6055644 7.6036561) with tilt (3.9993402e-13 5.7578965e-08 -1.8088367e-12) triclinic box = (-5.5472876e-06 -5.3017158e-06 -5.5501727e-06) to (7.6055646 7.6055644 7.6055646) with tilt (3.9993402e-13 5.7578965e-08 -1.8088367e-12) triclinic box = (-5.5472876e-06 -5.3017158e-06 -5.5501727e-06) to (7.6055646 7.6055644 7.6055646) with tilt (4.0003441e-13 5.7578965e-08 -1.8088367e-12) triclinic box = (-5.5472876e-06 -5.3017158e-06 -5.5501727e-06) to (7.6055646 7.6055644 7.6055646) with tilt (4.0003441e-13 5.7593418e-08 -1.8088367e-12) triclinic box = (-5.5472876e-06 -5.3017158e-06 -5.5501727e-06) to (7.6055646 7.6055644 7.6055646) with tilt (4.0003441e-13 5.7593418e-08 -1.8092907e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18020857 estimated absolute RMS force accuracy = 1.5432409e-05 estimated relative force accuracy = 1.0717215e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.083527342 -11.807554 275668.96 196377.64 275787.32 -0.0039033002 5247.9405 0.0043988667 -11.807554 275668.96 196377.64 275787.32 -0.0039033002 5247.9405 0.0043988667 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20032 ave 20032 max 20032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20032 Ave neighs/atom = 1001.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5486797e-06 -5.3017158e-06 -5.5501727e-06) to (7.6074732 7.6055644 7.6055646) with tilt (4.0003441e-13 5.7593418e-08 -1.8092907e-12) triclinic box = (-5.5486797e-06 -5.3030462e-06 -5.5501727e-06) to (7.6074732 7.6074729 7.6055646) with tilt (4.0003441e-13 5.7593418e-08 -1.8092907e-12) triclinic box = (-5.5486797e-06 -5.3030462e-06 -5.5515654e-06) to (7.6074732 7.6074729 7.6074732) with tilt (4.0003441e-13 5.7593418e-08 -1.8092907e-12) triclinic box = (-5.5486797e-06 -5.3030462e-06 -5.5515654e-06) to (7.6074732 7.6074729 7.6074732) with tilt (4.0013479e-13 5.7593418e-08 -1.8092907e-12) triclinic box = (-5.5486797e-06 -5.3030462e-06 -5.5515654e-06) to (7.6074732 7.6074729 7.6074732) with tilt (4.0013479e-13 5.760787e-08 -1.8092907e-12) triclinic box = (-5.5486797e-06 -5.3030462e-06 -5.5515654e-06) to (7.6074732 7.6074729 7.6074732) with tilt (4.0013479e-13 5.760787e-08 -1.8097447e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18020596 estimated absolute RMS force accuracy = 1.5431658e-05 estimated relative force accuracy = 1.0716693e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.077929982 -11.806322 274963.7 195808.72 275081.9 -0.017478933 5272.0368 0.0064707778 -11.806322 274963.7 195808.72 275081.9 -0.017478933 5272.0368 0.0064707778 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20032 ave 20032 max 20032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20032 Ave neighs/atom = 1001.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5500717e-06 -5.3030462e-06 -5.5515654e-06) to (7.6093817 7.6074729 7.6074732) with tilt (4.0013479e-13 5.760787e-08 -1.8097447e-12) triclinic box = (-5.5500717e-06 -5.3043766e-06 -5.5515654e-06) to (7.6093817 7.6093815 7.6074732) with tilt (4.0013479e-13 5.760787e-08 -1.8097447e-12) triclinic box = (-5.5500717e-06 -5.3043766e-06 -5.5529582e-06) to (7.6093817 7.6093815 7.6093817) with tilt (4.0013479e-13 5.760787e-08 -1.8097447e-12) triclinic box = (-5.5500717e-06 -5.3043766e-06 -5.5529582e-06) to (7.6093817 7.6093815 7.6093817) with tilt (4.0023518e-13 5.760787e-08 -1.8097447e-12) triclinic box = (-5.5500717e-06 -5.3043766e-06 -5.5529582e-06) to (7.6093817 7.6093815 7.6093817) with tilt (4.0023518e-13 5.7622323e-08 -1.8097447e-12) triclinic box = (-5.5500717e-06 -5.3043766e-06 -5.5529582e-06) to (7.6093817 7.6093815 7.6093817) with tilt (4.0023518e-13 5.7622323e-08 -1.8101987e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18020335 estimated absolute RMS force accuracy = 1.5430907e-05 estimated relative force accuracy = 1.0716172e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.072344165 -11.80508 274260.67 195241.56 274378.56 -0.00086414127 5296.1092 -0.0029339835 -11.80508 274260.67 195241.56 274378.56 -0.00086414127 5296.1092 -0.0029339835 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20020 ave 20020 max 20020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20020 Ave neighs/atom = 1001 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5514638e-06 -5.3043766e-06 -5.5529582e-06) to (7.6112902 7.6093815 7.6093817) with tilt (4.0023518e-13 5.7622323e-08 -1.8101987e-12) triclinic box = (-5.5514638e-06 -5.305707e-06 -5.5529582e-06) to (7.6112902 7.61129 7.6093817) with tilt (4.0023518e-13 5.7622323e-08 -1.8101987e-12) triclinic box = (-5.5514638e-06 -5.305707e-06 -5.554351e-06) to (7.6112902 7.61129 7.6112903) with tilt (4.0023518e-13 5.7622323e-08 -1.8101987e-12) triclinic box = (-5.5514638e-06 -5.305707e-06 -5.554351e-06) to (7.6112902 7.61129 7.6112903) with tilt (4.0033556e-13 5.7622323e-08 -1.8101987e-12) triclinic box = (-5.5514638e-06 -5.305707e-06 -5.554351e-06) to (7.6112902 7.61129 7.6112903) with tilt (4.0033556e-13 5.7636775e-08 -1.8101987e-12) triclinic box = (-5.5514638e-06 -5.305707e-06 -5.554351e-06) to (7.6112902 7.61129 7.6112903) with tilt (4.0033556e-13 5.7636775e-08 -1.8106528e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18020074 estimated absolute RMS force accuracy = 1.5430158e-05 estimated relative force accuracy = 1.0715651e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.066776981 -11.803834 273559.58 194677.05 273677.7 -0.0041567328 5320.766 0.0058934017 -11.803834 273559.58 194677.05 273677.7 -0.0041567328 5320.766 0.0058934017 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20008 Ave neighs/atom = 1000.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5528558e-06 -5.305707e-06 -5.554351e-06) to (7.6131988 7.61129 7.6112903) with tilt (4.0033556e-13 5.7636775e-08 -1.8106528e-12) triclinic box = (-5.5528558e-06 -5.3070375e-06 -5.554351e-06) to (7.6131988 7.6131986 7.6112903) with tilt (4.0033556e-13 5.7636775e-08 -1.8106528e-12) triclinic box = (-5.5528558e-06 -5.3070375e-06 -5.5557437e-06) to (7.6131988 7.6131986 7.6131988) with tilt (4.0033556e-13 5.7636775e-08 -1.8106528e-12) triclinic box = (-5.5528558e-06 -5.3070375e-06 -5.5557437e-06) to (7.6131988 7.6131986 7.6131988) with tilt (4.0043595e-13 5.7636775e-08 -1.8106528e-12) triclinic box = (-5.5528558e-06 -5.3070375e-06 -5.5557437e-06) to (7.6131988 7.6131986 7.6131988) with tilt (4.0043595e-13 5.7651228e-08 -1.8106528e-12) triclinic box = (-5.5528558e-06 -5.3070375e-06 -5.5557437e-06) to (7.6131988 7.6131986 7.6131988) with tilt (4.0043595e-13 5.7651228e-08 -1.8111068e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18019813 estimated absolute RMS force accuracy = 1.5429409e-05 estimated relative force accuracy = 1.0715131e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.061212263 -11.802593 272859.41 194112.2 272975.62 0.0030131411 5345.0338 -0.0078072285 -11.802593 272859.41 194112.2 272975.62 0.0030131411 5345.0338 -0.0078072285 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19992 ave 19992 max 19992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19992 Ave neighs/atom = 999.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5542479e-06 -5.3070375e-06 -5.5557437e-06) to (7.6151073 7.6131986 7.6131988) with tilt (4.0043595e-13 5.7651228e-08 -1.8111068e-12) triclinic box = (-5.5542479e-06 -5.3083679e-06 -5.5557437e-06) to (7.6151073 7.6151071 7.6131988) with tilt (4.0043595e-13 5.7651228e-08 -1.8111068e-12) triclinic box = (-5.5542479e-06 -5.3083679e-06 -5.5571365e-06) to (7.6151073 7.6151071 7.6151073) with tilt (4.0043595e-13 5.7651228e-08 -1.8111068e-12) triclinic box = (-5.5542479e-06 -5.3083679e-06 -5.5571365e-06) to (7.6151073 7.6151071 7.6151073) with tilt (4.0053633e-13 5.7651228e-08 -1.8111068e-12) triclinic box = (-5.5542479e-06 -5.3083679e-06 -5.5571365e-06) to (7.6151073 7.6151071 7.6151073) with tilt (4.0053633e-13 5.766568e-08 -1.8111068e-12) triclinic box = (-5.5542479e-06 -5.3083679e-06 -5.5571365e-06) to (7.6151073 7.6151071 7.6151073) with tilt (4.0053633e-13 5.766568e-08 -1.8115608e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18019552 estimated absolute RMS force accuracy = 1.542866e-05 estimated relative force accuracy = 1.0714612e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.055675907 -11.801356 272158.83 193549.41 272275.97 0.0044627673 5368.2542 0.0020925147 -11.801356 272158.83 193549.41 272275.97 0.0044627673 5368.2542 0.0020925147 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19984 ave 19984 max 19984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19984 Ave neighs/atom = 999.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5556399e-06 -5.3083679e-06 -5.5571365e-06) to (7.6170159 7.6151071 7.6151073) with tilt (4.0053633e-13 5.766568e-08 -1.8115608e-12) triclinic box = (-5.5556399e-06 -5.3096983e-06 -5.5571365e-06) to (7.6170159 7.6170156 7.6151073) with tilt (4.0053633e-13 5.766568e-08 -1.8115608e-12) triclinic box = (-5.5556399e-06 -5.3096983e-06 -5.5585293e-06) to (7.6170159 7.6170156 7.6170159) with tilt (4.0053633e-13 5.766568e-08 -1.8115608e-12) triclinic box = (-5.5556399e-06 -5.3096983e-06 -5.5585293e-06) to (7.6170159 7.6170156 7.6170159) with tilt (4.0063672e-13 5.766568e-08 -1.8115608e-12) triclinic box = (-5.5556399e-06 -5.3096983e-06 -5.5585293e-06) to (7.6170159 7.6170156 7.6170159) with tilt (4.0063672e-13 5.7680133e-08 -1.8115608e-12) triclinic box = (-5.5556399e-06 -5.3096983e-06 -5.5585293e-06) to (7.6170159 7.6170156 7.6170159) with tilt (4.0063672e-13 5.7680133e-08 -1.8120148e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18019291 estimated absolute RMS force accuracy = 1.5427913e-05 estimated relative force accuracy = 1.0714092e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.050139365 -11.800097 271462.77 192986.11 271579.99 0.010090809 5391.5657 -0.0088388012 -11.800097 271462.77 192986.11 271579.99 0.010090809 5391.5657 -0.0088388012 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19968 ave 19968 max 19968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19968 Ave neighs/atom = 998.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5570319e-06 -5.3096983e-06 -5.5585293e-06) to (7.6189244 7.6170156 7.6170159) with tilt (4.0063672e-13 5.7680133e-08 -1.8120148e-12) triclinic box = (-5.5570319e-06 -5.3110287e-06 -5.5585293e-06) to (7.6189244 7.6189242 7.6170159) with tilt (4.0063672e-13 5.7680133e-08 -1.8120148e-12) triclinic box = (-5.5570319e-06 -5.3110287e-06 -5.559922e-06) to (7.6189244 7.6189242 7.6189244) with tilt (4.0063672e-13 5.7680133e-08 -1.8120148e-12) triclinic box = (-5.5570319e-06 -5.3110287e-06 -5.559922e-06) to (7.6189244 7.6189242 7.6189244) with tilt (4.007371e-13 5.7680133e-08 -1.8120148e-12) triclinic box = (-5.5570319e-06 -5.3110287e-06 -5.559922e-06) to (7.6189244 7.6189242 7.6189244) with tilt (4.007371e-13 5.7694585e-08 -1.8120148e-12) triclinic box = (-5.5570319e-06 -5.3110287e-06 -5.559922e-06) to (7.6189244 7.6189242 7.6189244) with tilt (4.007371e-13 5.7694585e-08 -1.8124689e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18019031 estimated absolute RMS force accuracy = 1.5427166e-05 estimated relative force accuracy = 1.0713574e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.04462355 -11.798854 270767.21 192425.49 270883.84 -0.0020148952 5414.8737 0.010869516 -11.798854 270767.21 192425.49 270883.84 -0.0020148952 5414.8737 0.010869516 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19968 ave 19968 max 19968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19968 Ave neighs/atom = 998.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.558424e-06 -5.3110287e-06 -5.559922e-06) to (7.620833 7.6189242 7.6189244) with tilt (4.007371e-13 5.7694585e-08 -1.8124689e-12) triclinic box = (-5.558424e-06 -5.3123591e-06 -5.559922e-06) to (7.620833 7.6208327 7.6189244) with tilt (4.007371e-13 5.7694585e-08 -1.8124689e-12) triclinic box = (-5.558424e-06 -5.3123591e-06 -5.5613148e-06) to (7.620833 7.6208327 7.620833) with tilt (4.007371e-13 5.7694585e-08 -1.8124689e-12) triclinic box = (-5.558424e-06 -5.3123591e-06 -5.5613148e-06) to (7.620833 7.6208327 7.620833) with tilt (4.0083749e-13 5.7694585e-08 -1.8124689e-12) triclinic box = (-5.558424e-06 -5.3123591e-06 -5.5613148e-06) to (7.620833 7.6208327 7.620833) with tilt (4.0083749e-13 5.7709038e-08 -1.8124689e-12) triclinic box = (-5.558424e-06 -5.3123591e-06 -5.5613148e-06) to (7.620833 7.6208327 7.620833) with tilt (4.0083749e-13 5.7709038e-08 -1.8129229e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1801877 estimated absolute RMS force accuracy = 1.542642e-05 estimated relative force accuracy = 1.0713056e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.03913131 -11.797601 270073.15 191866.59 270189.47 0.0028798228 5438.7432 -0.00056356404 -11.797601 270073.15 191866.59 270189.47 0.0028798228 5438.7432 -0.00056356404 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19960 ave 19960 max 19960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19960 Ave neighs/atom = 998 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.559816e-06 -5.3123591e-06 -5.5613148e-06) to (7.6227415 7.6208327 7.620833) with tilt (4.0083749e-13 5.7709038e-08 -1.8129229e-12) triclinic box = (-5.559816e-06 -5.3136896e-06 -5.5613148e-06) to (7.6227415 7.6227413 7.620833) with tilt (4.0083749e-13 5.7709038e-08 -1.8129229e-12) triclinic box = (-5.559816e-06 -5.3136896e-06 -5.5627076e-06) to (7.6227415 7.6227413 7.6227415) with tilt (4.0083749e-13 5.7709038e-08 -1.8129229e-12) triclinic box = (-5.559816e-06 -5.3136896e-06 -5.5627076e-06) to (7.6227415 7.6227413 7.6227415) with tilt (4.0093787e-13 5.7709038e-08 -1.8129229e-12) triclinic box = (-5.559816e-06 -5.3136896e-06 -5.5627076e-06) to (7.6227415 7.6227413 7.6227415) with tilt (4.0093787e-13 5.7723491e-08 -1.8129229e-12) triclinic box = (-5.559816e-06 -5.3136896e-06 -5.5627076e-06) to (7.6227415 7.6227413 7.6227415) with tilt (4.0093787e-13 5.7723491e-08 -1.8133769e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18018509 estimated absolute RMS force accuracy = 1.5425674e-05 estimated relative force accuracy = 1.0712538e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.033648054 -11.796346 269381.33 191308.97 269497.17 -0.010211218 5462.163 0.015627619 -11.796346 269381.33 191308.97 269497.17 -0.010211218 5462.163 0.015627619 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19944 ave 19944 max 19944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19944 Ave neighs/atom = 997.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5612081e-06 -5.3136896e-06 -5.5627076e-06) to (7.6246501 7.6227413 7.6227415) with tilt (4.0093787e-13 5.7723491e-08 -1.8133769e-12) triclinic box = (-5.5612081e-06 -5.31502e-06 -5.5627076e-06) to (7.6246501 7.6246498 7.6227415) with tilt (4.0093787e-13 5.7723491e-08 -1.8133769e-12) triclinic box = (-5.5612081e-06 -5.31502e-06 -5.5641003e-06) to (7.6246501 7.6246498 7.6246501) with tilt (4.0093787e-13 5.7723491e-08 -1.8133769e-12) triclinic box = (-5.5612081e-06 -5.31502e-06 -5.5641003e-06) to (7.6246501 7.6246498 7.6246501) with tilt (4.0103826e-13 5.7723491e-08 -1.8133769e-12) triclinic box = (-5.5612081e-06 -5.31502e-06 -5.5641003e-06) to (7.6246501 7.6246498 7.6246501) with tilt (4.0103826e-13 5.7737943e-08 -1.8133769e-12) triclinic box = (-5.5612081e-06 -5.31502e-06 -5.5641003e-06) to (7.6246501 7.6246498 7.6246501) with tilt (4.0103826e-13 5.7737943e-08 -1.8138309e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18018249 estimated absolute RMS force accuracy = 1.542493e-05 estimated relative force accuracy = 1.0712021e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.028177065 -11.795098 268690.92 190752.56 268806.98 -0.012304959 5485.6286 0.002834064 -11.795098 268690.92 190752.56 268806.98 -0.012304959 5485.6286 0.002834064 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19920 ave 19920 max 19920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19920 Ave neighs/atom = 996 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5626001e-06 -5.31502e-06 -5.5641003e-06) to (7.6265586 7.6246498 7.6246501) with tilt (4.0103826e-13 5.7737943e-08 -1.8138309e-12) triclinic box = (-5.5626001e-06 -5.3163504e-06 -5.5641003e-06) to (7.6265586 7.6265584 7.6246501) with tilt (4.0103826e-13 5.7737943e-08 -1.8138309e-12) triclinic box = (-5.5626001e-06 -5.3163504e-06 -5.5654931e-06) to (7.6265586 7.6265584 7.6265586) with tilt (4.0103826e-13 5.7737943e-08 -1.8138309e-12) triclinic box = (-5.5626001e-06 -5.3163504e-06 -5.5654931e-06) to (7.6265586 7.6265584 7.6265586) with tilt (4.0113864e-13 5.7737943e-08 -1.8138309e-12) triclinic box = (-5.5626001e-06 -5.3163504e-06 -5.5654931e-06) to (7.6265586 7.6265584 7.6265586) with tilt (4.0113864e-13 5.7752396e-08 -1.8138309e-12) triclinic box = (-5.5626001e-06 -5.3163504e-06 -5.5654931e-06) to (7.6265586 7.6265584 7.6265586) with tilt (4.0113864e-13 5.7752396e-08 -1.814285e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18017988 estimated absolute RMS force accuracy = 1.5424186e-05 estimated relative force accuracy = 1.0711504e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.022725476 -11.793835 268002.27 190198.03 268117.77 0.001213796 5509.0803 0.013295115 -11.793835 268002.27 190198.03 268117.77 0.001213796 5509.0803 0.013295115 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19888 ave 19888 max 19888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19888 Ave neighs/atom = 994.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5639921e-06 -5.3163504e-06 -5.5654931e-06) to (7.6284672 7.6265584 7.6265586) with tilt (4.0113864e-13 5.7752396e-08 -1.814285e-12) triclinic box = (-5.5639921e-06 -5.3176808e-06 -5.5654931e-06) to (7.6284672 7.6284669 7.6265586) with tilt (4.0113864e-13 5.7752396e-08 -1.814285e-12) triclinic box = (-5.5639921e-06 -5.3176808e-06 -5.5668859e-06) to (7.6284672 7.6284669 7.6284672) with tilt (4.0113864e-13 5.7752396e-08 -1.814285e-12) triclinic box = (-5.5639921e-06 -5.3176808e-06 -5.5668859e-06) to (7.6284672 7.6284669 7.6284672) with tilt (4.0123903e-13 5.7752396e-08 -1.814285e-12) triclinic box = (-5.5639921e-06 -5.3176808e-06 -5.5668859e-06) to (7.6284672 7.6284669 7.6284672) with tilt (4.0123903e-13 5.7766848e-08 -1.814285e-12) triclinic box = (-5.5639921e-06 -5.3176808e-06 -5.5668859e-06) to (7.6284672 7.6284669 7.6284672) with tilt (4.0123903e-13 5.7766848e-08 -1.814739e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18017728 estimated absolute RMS force accuracy = 1.5423443e-05 estimated relative force accuracy = 1.0710988e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.01729334 -11.792583 267314.15 189643.03 267429.37 -0.019788962 5532.2737 0.014370866 -11.792583 267314.15 189643.03 267429.37 -0.019788962 5532.2737 0.014370866 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19888 ave 19888 max 19888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19888 Ave neighs/atom = 994.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5653842e-06 -5.3176808e-06 -5.5668859e-06) to (7.6303757 7.6284669 7.6284672) with tilt (4.0123903e-13 5.7766848e-08 -1.814739e-12) triclinic box = (-5.5653842e-06 -5.3190112e-06 -5.5668859e-06) to (7.6303757 7.6303755 7.6284672) with tilt (4.0123903e-13 5.7766848e-08 -1.814739e-12) triclinic box = (-5.5653842e-06 -5.3190112e-06 -5.5682786e-06) to (7.6303757 7.6303755 7.6303757) with tilt (4.0123903e-13 5.7766848e-08 -1.814739e-12) triclinic box = (-5.5653842e-06 -5.3190112e-06 -5.5682786e-06) to (7.6303757 7.6303755 7.6303757) with tilt (4.0133941e-13 5.7766848e-08 -1.814739e-12) triclinic box = (-5.5653842e-06 -5.3190112e-06 -5.5682786e-06) to (7.6303757 7.6303755 7.6303757) with tilt (4.0133941e-13 5.7781301e-08 -1.814739e-12) triclinic box = (-5.5653842e-06 -5.3190112e-06 -5.5682786e-06) to (7.6303757 7.6303755 7.6303757) with tilt (4.0133941e-13 5.7781301e-08 -1.815193e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18017468 estimated absolute RMS force accuracy = 1.54227e-05 estimated relative force accuracy = 1.0710472e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.011860516 -11.791328 266628.11 189088.56 266743.41 -0.020407069 5555.3868 0.014566693 -11.791328 266628.11 189088.56 266743.41 -0.020407069 5555.3868 0.014566693 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19888 ave 19888 max 19888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19888 Ave neighs/atom = 994.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5667762e-06 -5.3190112e-06 -5.5682786e-06) to (7.6322843 7.6303755 7.6303757) with tilt (4.0133941e-13 5.7781301e-08 -1.815193e-12) triclinic box = (-5.5667762e-06 -5.3203416e-06 -5.5682786e-06) to (7.6322843 7.632284 7.6303757) with tilt (4.0133941e-13 5.7781301e-08 -1.815193e-12) triclinic box = (-5.5667762e-06 -5.3203416e-06 -5.5696714e-06) to (7.6322843 7.632284 7.6322843) with tilt (4.0133941e-13 5.7781301e-08 -1.815193e-12) triclinic box = (-5.5667762e-06 -5.3203416e-06 -5.5696714e-06) to (7.6322843 7.632284 7.6322843) with tilt (4.014398e-13 5.7781301e-08 -1.815193e-12) triclinic box = (-5.5667762e-06 -5.3203416e-06 -5.5696714e-06) to (7.6322843 7.632284 7.6322843) with tilt (4.014398e-13 5.7795753e-08 -1.815193e-12) triclinic box = (-5.5667762e-06 -5.3203416e-06 -5.5696714e-06) to (7.6322843 7.632284 7.6322843) with tilt (4.014398e-13 5.7795753e-08 -1.815647e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18017207 estimated absolute RMS force accuracy = 1.5421958e-05 estimated relative force accuracy = 1.0709957e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.0064497311 -11.790061 265944.12 188539.06 266059.03 -0.0057241979 5578.6357 0.018429845 -11.790061 265944.12 188539.06 266059.03 -0.0057241979 5578.6357 0.018429845 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19864 ave 19864 max 19864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19864 Ave neighs/atom = 993.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5681683e-06 -5.3203416e-06 -5.5696714e-06) to (7.6341928 7.632284 7.6322843) with tilt (4.014398e-13 5.7795753e-08 -1.815647e-12) triclinic box = (-5.5681683e-06 -5.3216721e-06 -5.5696714e-06) to (7.6341928 7.6341926 7.6322843) with tilt (4.014398e-13 5.7795753e-08 -1.815647e-12) triclinic box = (-5.5681683e-06 -5.3216721e-06 -5.5710642e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.014398e-13 5.7795753e-08 -1.815647e-12) triclinic box = (-5.5681683e-06 -5.3216721e-06 -5.5710642e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0154018e-13 5.7795753e-08 -1.815647e-12) triclinic box = (-5.5681683e-06 -5.3216721e-06 -5.5710642e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0154018e-13 5.7810206e-08 -1.815647e-12) triclinic box = (-5.5681683e-06 -5.3216721e-06 -5.5710642e-06) to (7.6341928 7.6341926 7.6341928) with tilt (4.0154018e-13 5.7810206e-08 -1.8161011e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016947 estimated absolute RMS force accuracy = 1.5421217e-05 estimated relative force accuracy = 1.0709443e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.0018667603 -11.788794 265261.83 187989.48 265376.31 -0.0089713864 5601.3103 0.017401712 -11.788794 265261.83 187989.48 265376.31 -0.0089713864 5601.3103 0.017401712 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19848 ave 19848 max 19848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19848 Ave neighs/atom = 992.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5695603e-06 -5.3216721e-06 -5.5710642e-06) to (7.6361014 7.6341926 7.6341928) with tilt (4.0154018e-13 5.7810206e-08 -1.8161011e-12) triclinic box = (-5.5695603e-06 -5.3230025e-06 -5.5710642e-06) to (7.6361014 7.6361011 7.6341928) with tilt (4.0154018e-13 5.7810206e-08 -1.8161011e-12) triclinic box = (-5.5695603e-06 -5.3230025e-06 -5.5724569e-06) to (7.6361014 7.6361011 7.6361014) with tilt (4.0154018e-13 5.7810206e-08 -1.8161011e-12) triclinic box = (-5.5695603e-06 -5.3230025e-06 -5.5724569e-06) to (7.6361014 7.6361011 7.6361014) with tilt (4.0164057e-13 5.7810206e-08 -1.8161011e-12) triclinic box = (-5.5695603e-06 -5.3230025e-06 -5.5724569e-06) to (7.6361014 7.6361011 7.6361014) with tilt (4.0164057e-13 5.7824658e-08 -1.8161011e-12) triclinic box = (-5.5695603e-06 -5.3230025e-06 -5.5724569e-06) to (7.6361014 7.6361011 7.6361014) with tilt (4.0164057e-13 5.7824658e-08 -1.8165551e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016687 estimated absolute RMS force accuracy = 1.5420477e-05 estimated relative force accuracy = 1.0708928e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.0048054568 -11.787543 264580.15 187439.61 264694.39 0.0013830032 5624.2009 0.0050474405 -11.787543 264580.15 187439.61 264694.39 0.0013830032 5624.2009 0.0050474405 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19828 ave 19828 max 19828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19828 Ave neighs/atom = 991.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5709524e-06 -5.3230025e-06 -5.5724569e-06) to (7.6380099 7.6361011 7.6361014) with tilt (4.0164057e-13 5.7824658e-08 -1.8165551e-12) triclinic box = (-5.5709524e-06 -5.3243329e-06 -5.5724569e-06) to (7.6380099 7.6380097 7.6361014) with tilt (4.0164057e-13 5.7824658e-08 -1.8165551e-12) triclinic box = (-5.5709524e-06 -5.3243329e-06 -5.5738497e-06) to (7.6380099 7.6380097 7.6380099) with tilt (4.0164057e-13 5.7824658e-08 -1.8165551e-12) triclinic box = (-5.5709524e-06 -5.3243329e-06 -5.5738497e-06) to (7.6380099 7.6380097 7.6380099) with tilt (4.0174095e-13 5.7824658e-08 -1.8165551e-12) triclinic box = (-5.5709524e-06 -5.3243329e-06 -5.5738497e-06) to (7.6380099 7.6380097 7.6380099) with tilt (4.0174095e-13 5.7839111e-08 -1.8165551e-12) triclinic box = (-5.5709524e-06 -5.3243329e-06 -5.5738497e-06) to (7.6380099 7.6380097 7.6380099) with tilt (4.0174095e-13 5.7839111e-08 -1.8170091e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016427 estimated absolute RMS force accuracy = 1.5419737e-05 estimated relative force accuracy = 1.0708415e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.010179047 -11.786264 263901.21 186893.86 264015.22 -0.0047685362 5647.1104 0.012336777 -11.786264 263901.21 186893.86 264015.22 -0.0047685362 5647.1104 0.012336777 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19796 ave 19796 max 19796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19796 Ave neighs/atom = 989.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5723444e-06 -5.3243329e-06 -5.5738497e-06) to (7.6399185 7.6380097 7.6380099) with tilt (4.0174095e-13 5.7839111e-08 -1.8170091e-12) triclinic box = (-5.5723444e-06 -5.3256633e-06 -5.5738497e-06) to (7.6399185 7.6399182 7.6380099) with tilt (4.0174095e-13 5.7839111e-08 -1.8170091e-12) triclinic box = (-5.5723444e-06 -5.3256633e-06 -5.5752425e-06) to (7.6399185 7.6399182 7.6399185) with tilt (4.0174095e-13 5.7839111e-08 -1.8170091e-12) triclinic box = (-5.5723444e-06 -5.3256633e-06 -5.5752425e-06) to (7.6399185 7.6399182 7.6399185) with tilt (4.0184134e-13 5.7839111e-08 -1.8170091e-12) triclinic box = (-5.5723444e-06 -5.3256633e-06 -5.5752425e-06) to (7.6399185 7.6399182 7.6399185) with tilt (4.0184134e-13 5.7853564e-08 -1.8170091e-12) triclinic box = (-5.5723444e-06 -5.3256633e-06 -5.5752425e-06) to (7.6399185 7.6399182 7.6399185) with tilt (4.0184134e-13 5.7853564e-08 -1.8174631e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016167 estimated absolute RMS force accuracy = 1.5418998e-05 estimated relative force accuracy = 1.0707901e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.015550237 -11.784999 263222.97 186348.09 263336.64 -0.010938015 5669.8193 0.010509578 -11.784999 263222.97 186348.09 263336.64 -0.010938015 5669.8193 0.010509578 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6259 ave 6259 max 6259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19796 ave 19796 max 19796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19796 Ave neighs/atom = 989.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5737364e-06 -5.3256633e-06 -5.5752425e-06) to (7.641827 7.6399182 7.6399185) with tilt (4.0184134e-13 5.7853564e-08 -1.8174631e-12) triclinic box = (-5.5737364e-06 -5.3269937e-06 -5.5752425e-06) to (7.641827 7.6418268 7.6399185) with tilt (4.0184134e-13 5.7853564e-08 -1.8174631e-12) triclinic box = (-5.5737364e-06 -5.3269937e-06 -5.5766352e-06) to (7.641827 7.6418268 7.641827) with tilt (4.0184134e-13 5.7853564e-08 -1.8174631e-12) triclinic box = (-5.5737364e-06 -5.3269937e-06 -5.5766352e-06) to (7.641827 7.6418268 7.641827) with tilt (4.0194172e-13 5.7853564e-08 -1.8174631e-12) triclinic box = (-5.5737364e-06 -5.3269937e-06 -5.5766352e-06) to (7.641827 7.6418268 7.641827) with tilt (4.0194172e-13 5.7868016e-08 -1.8174631e-12) triclinic box = (-5.5737364e-06 -5.3269937e-06 -5.5766352e-06) to (7.641827 7.6418268 7.641827) with tilt (4.0194172e-13 5.7868016e-08 -1.8179172e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18015907 estimated absolute RMS force accuracy = 1.541826e-05 estimated relative force accuracy = 1.0707389e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.020901058 -11.783728 262546.51 185803.41 262660.23 -0.014389539 5692.4685 0.0040095781 -11.783728 262546.51 185803.41 262660.23 -0.014389539 5692.4685 0.0040095781 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168 ave 6168 max 6168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19772 ave 19772 max 19772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19772 Ave neighs/atom = 988.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5751285e-06 -5.3269937e-06 -5.5766352e-06) to (7.6437356 7.6418268 7.641827) with tilt (4.0194172e-13 5.7868016e-08 -1.8179172e-12) triclinic box = (-5.5751285e-06 -5.3283242e-06 -5.5766352e-06) to (7.6437356 7.6437353 7.641827) with tilt (4.0194172e-13 5.7868016e-08 -1.8179172e-12) triclinic box = (-5.5751285e-06 -5.3283242e-06 -5.578028e-06) to (7.6437356 7.6437353 7.6437356) with tilt (4.0194172e-13 5.7868016e-08 -1.8179172e-12) triclinic box = (-5.5751285e-06 -5.3283242e-06 -5.578028e-06) to (7.6437356 7.6437353 7.6437356) with tilt (4.0204211e-13 5.7868016e-08 -1.8179172e-12) triclinic box = (-5.5751285e-06 -5.3283242e-06 -5.578028e-06) to (7.6437356 7.6437353 7.6437356) with tilt (4.0204211e-13 5.7882469e-08 -1.8179172e-12) triclinic box = (-5.5751285e-06 -5.3283242e-06 -5.578028e-06) to (7.6437356 7.6437353 7.6437356) with tilt (4.0204211e-13 5.7882469e-08 -1.8183712e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18015647 estimated absolute RMS force accuracy = 1.5417522e-05 estimated relative force accuracy = 1.0706876e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.026232357 -11.782458 261871.58 185260.41 261984.85 -0.00963426 5714.9616 0.0082028582 -11.782458 261871.58 185260.41 261984.85 -0.00963426 5714.9616 0.0082028582 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19756 ave 19756 max 19756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19756 Ave neighs/atom = 987.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5765205e-06 -5.3283242e-06 -5.578028e-06) to (7.6456441 7.6437353 7.6437356) with tilt (4.0204211e-13 5.7882469e-08 -1.8183712e-12) triclinic box = (-5.5765205e-06 -5.3296546e-06 -5.578028e-06) to (7.6456441 7.6456439 7.6437356) with tilt (4.0204211e-13 5.7882469e-08 -1.8183712e-12) triclinic box = (-5.5765205e-06 -5.3296546e-06 -5.5794208e-06) to (7.6456441 7.6456439 7.6456441) with tilt (4.0204211e-13 5.7882469e-08 -1.8183712e-12) triclinic box = (-5.5765205e-06 -5.3296546e-06 -5.5794208e-06) to (7.6456441 7.6456439 7.6456441) with tilt (4.0214249e-13 5.7882469e-08 -1.8183712e-12) triclinic box = (-5.5765205e-06 -5.3296546e-06 -5.5794208e-06) to (7.6456441 7.6456439 7.6456441) with tilt (4.0214249e-13 5.7896921e-08 -1.8183712e-12) triclinic box = (-5.5765205e-06 -5.3296546e-06 -5.5794208e-06) to (7.6456441 7.6456439 7.6456441) with tilt (4.0214249e-13 5.7896921e-08 -1.8188252e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18015387 estimated absolute RMS force accuracy = 1.5416785e-05 estimated relative force accuracy = 1.0706365e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.031558168 -11.781184 261197.96 184718.88 261311.07 -0.004218394 5737.5114 -0.0032325381 -11.781184 261197.96 184718.88 261311.07 -0.004218394 5737.5114 -0.0032325381 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19732 ave 19732 max 19732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19732 Ave neighs/atom = 986.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5779126e-06 -5.3296546e-06 -5.5794208e-06) to (7.6475527 7.6456439 7.6456441) with tilt (4.0214249e-13 5.7896921e-08 -1.8188252e-12) triclinic box = (-5.5779126e-06 -5.330985e-06 -5.5794208e-06) to (7.6475527 7.6475524 7.6456441) with tilt (4.0214249e-13 5.7896921e-08 -1.8188252e-12) triclinic box = (-5.5779126e-06 -5.330985e-06 -5.5808135e-06) to (7.6475527 7.6475524 7.6475527) with tilt (4.0214249e-13 5.7896921e-08 -1.8188252e-12) triclinic box = (-5.5779126e-06 -5.330985e-06 -5.5808135e-06) to (7.6475527 7.6475524 7.6475527) with tilt (4.0224288e-13 5.7896921e-08 -1.8188252e-12) triclinic box = (-5.5779126e-06 -5.330985e-06 -5.5808135e-06) to (7.6475527 7.6475524 7.6475527) with tilt (4.0224288e-13 5.7911374e-08 -1.8188252e-12) triclinic box = (-5.5779126e-06 -5.330985e-06 -5.5808135e-06) to (7.6475527 7.6475524 7.6475527) with tilt (4.0224288e-13 5.7911374e-08 -1.8192792e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18015127 estimated absolute RMS force accuracy = 1.5416049e-05 estimated relative force accuracy = 1.0705853e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.03686844 -11.779902 260526.46 184178.42 260639.2 -0.0043806556 5759.6672 0.0058599496 -11.779902 260526.46 184178.42 260639.2 -0.0043806556 5759.6672 0.0058599496 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19708 ave 19708 max 19708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19708 Ave neighs/atom = 985.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5793046e-06 -5.330985e-06 -5.5808135e-06) to (7.6494612 7.6475524 7.6475527) with tilt (4.0224288e-13 5.7911374e-08 -1.8192792e-12) triclinic box = (-5.5793046e-06 -5.3323154e-06 -5.5808135e-06) to (7.6494612 7.649461 7.6475527) with tilt (4.0224288e-13 5.7911374e-08 -1.8192792e-12) triclinic box = (-5.5793046e-06 -5.3323154e-06 -5.5822063e-06) to (7.6494612 7.649461 7.6494612) with tilt (4.0224288e-13 5.7911374e-08 -1.8192792e-12) triclinic box = (-5.5793046e-06 -5.3323154e-06 -5.5822063e-06) to (7.6494612 7.649461 7.6494612) with tilt (4.0234327e-13 5.7911374e-08 -1.8192792e-12) triclinic box = (-5.5793046e-06 -5.3323154e-06 -5.5822063e-06) to (7.6494612 7.649461 7.6494612) with tilt (4.0234327e-13 5.7925826e-08 -1.8192792e-12) triclinic box = (-5.5793046e-06 -5.3323154e-06 -5.5822063e-06) to (7.6494612 7.649461 7.6494612) with tilt (4.0234327e-13 5.7925826e-08 -1.8197333e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18014868 estimated absolute RMS force accuracy = 1.5415313e-05 estimated relative force accuracy = 1.0705343e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.042153295 -11.778632 259855.49 183638.86 259968.55 -0.014795026 5782.1206 0.014485024 -11.778632 259855.49 183638.86 259968.55 -0.014795026 5782.1206 0.014485024 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19708 ave 19708 max 19708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19708 Ave neighs/atom = 985.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5806967e-06 -5.3323154e-06 -5.5822063e-06) to (7.6513698 7.649461 7.6494612) with tilt (4.0234327e-13 5.7925826e-08 -1.8197333e-12) triclinic box = (-5.5806967e-06 -5.3336458e-06 -5.5822063e-06) to (7.6513698 7.6513695 7.6494612) with tilt (4.0234327e-13 5.7925826e-08 -1.8197333e-12) triclinic box = (-5.5806967e-06 -5.3336458e-06 -5.5835991e-06) to (7.6513698 7.6513695 7.6513698) with tilt (4.0234327e-13 5.7925826e-08 -1.8197333e-12) triclinic box = (-5.5806967e-06 -5.3336458e-06 -5.5835991e-06) to (7.6513698 7.6513695 7.6513698) with tilt (4.0244365e-13 5.7925826e-08 -1.8197333e-12) triclinic box = (-5.5806967e-06 -5.3336458e-06 -5.5835991e-06) to (7.6513698 7.6513695 7.6513698) with tilt (4.0244365e-13 5.7940279e-08 -1.8197333e-12) triclinic box = (-5.5806967e-06 -5.3336458e-06 -5.5835991e-06) to (7.6513698 7.6513695 7.6513698) with tilt (4.0244365e-13 5.7940279e-08 -1.8201873e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18014608 estimated absolute RMS force accuracy = 1.5414578e-05 estimated relative force accuracy = 1.0704832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.047439563 -11.777354 259187.05 183101.17 259298.98 -0.0048871129 5804.3043 0.0069985636 -11.777354 259187.05 183101.17 259298.98 -0.0048871129 5804.3043 0.0069985636 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19708 ave 19708 max 19708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19708 Ave neighs/atom = 985.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5820887e-06 -5.3336458e-06 -5.5835991e-06) to (7.6532783 7.6513695 7.6513698) with tilt (4.0244365e-13 5.7940279e-08 -1.8201873e-12) triclinic box = (-5.5820887e-06 -5.3349762e-06 -5.5835991e-06) to (7.6532783 7.6532781 7.6513698) with tilt (4.0244365e-13 5.7940279e-08 -1.8201873e-12) triclinic box = (-5.5820887e-06 -5.3349762e-06 -5.5849918e-06) to (7.6532783 7.6532781 7.6532783) with tilt (4.0244365e-13 5.7940279e-08 -1.8201873e-12) triclinic box = (-5.5820887e-06 -5.3349762e-06 -5.5849918e-06) to (7.6532783 7.6532781 7.6532783) with tilt (4.0254404e-13 5.7940279e-08 -1.8201873e-12) triclinic box = (-5.5820887e-06 -5.3349762e-06 -5.5849918e-06) to (7.6532783 7.6532781 7.6532783) with tilt (4.0254404e-13 5.7954731e-08 -1.8201873e-12) triclinic box = (-5.5820887e-06 -5.3349762e-06 -5.5849918e-06) to (7.6532783 7.6532781 7.6532783) with tilt (4.0254404e-13 5.7954731e-08 -1.8206413e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18014349 estimated absolute RMS force accuracy = 1.5413844e-05 estimated relative force accuracy = 1.0704322e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.052701061 -11.776068 258519.31 182564.82 258631.53 -0.0060249387 5826.2671 -0.001035533 -11.776068 258519.31 182564.82 258631.53 -0.0060249387 5826.2671 -0.001035533 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19700 ave 19700 max 19700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19700 Ave neighs/atom = 985 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5834807e-06 -5.3349762e-06 -5.5849918e-06) to (7.6551869 7.6532781 7.6532783) with tilt (4.0254404e-13 5.7954731e-08 -1.8206413e-12) triclinic box = (-5.5834807e-06 -5.3363067e-06 -5.5849918e-06) to (7.6551869 7.6551866 7.6532783) with tilt (4.0254404e-13 5.7954731e-08 -1.8206413e-12) triclinic box = (-5.5834807e-06 -5.3363067e-06 -5.5863846e-06) to (7.6551869 7.6551866 7.6551869) with tilt (4.0254404e-13 5.7954731e-08 -1.8206413e-12) triclinic box = (-5.5834807e-06 -5.3363067e-06 -5.5863846e-06) to (7.6551869 7.6551866 7.6551869) with tilt (4.0264442e-13 5.7954731e-08 -1.8206413e-12) triclinic box = (-5.5834807e-06 -5.3363067e-06 -5.5863846e-06) to (7.6551869 7.6551866 7.6551869) with tilt (4.0264442e-13 5.7969184e-08 -1.8206413e-12) triclinic box = (-5.5834807e-06 -5.3363067e-06 -5.5863846e-06) to (7.6551869 7.6551866 7.6551869) with tilt (4.0264442e-13 5.7969184e-08 -1.8210953e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18014089 estimated absolute RMS force accuracy = 1.5413111e-05 estimated relative force accuracy = 1.0703813e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.057952967 -11.774789 257853.55 182029.3 257965.46 -0.0085767844 5848.5922 0.00078038102 -11.774789 257853.55 182029.3 257965.46 -0.0085767844 5848.5922 0.00078038102 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19684 ave 19684 max 19684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19684 Ave neighs/atom = 984.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5848728e-06 -5.3363067e-06 -5.5863846e-06) to (7.6570954 7.6551866 7.6551869) with tilt (4.0264442e-13 5.7969184e-08 -1.8210953e-12) triclinic box = (-5.5848728e-06 -5.3376371e-06 -5.5863846e-06) to (7.6570954 7.6570952 7.6551869) with tilt (4.0264442e-13 5.7969184e-08 -1.8210953e-12) triclinic box = (-5.5848728e-06 -5.3376371e-06 -5.5877774e-06) to (7.6570954 7.6570952 7.6570954) with tilt (4.0264442e-13 5.7969184e-08 -1.8210953e-12) triclinic box = (-5.5848728e-06 -5.3376371e-06 -5.5877774e-06) to (7.6570954 7.6570952 7.6570954) with tilt (4.0274481e-13 5.7969184e-08 -1.8210953e-12) triclinic box = (-5.5848728e-06 -5.3376371e-06 -5.5877774e-06) to (7.6570954 7.6570952 7.6570954) with tilt (4.0274481e-13 5.7983636e-08 -1.8210953e-12) triclinic box = (-5.5848728e-06 -5.3376371e-06 -5.5877774e-06) to (7.6570954 7.6570952 7.6570954) with tilt (4.0274481e-13 5.7983636e-08 -1.8215494e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1801383 estimated absolute RMS force accuracy = 1.5412378e-05 estimated relative force accuracy = 1.0703304e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.063190559 -11.773508 257189.23 181495.41 257300.72 -0.001779325 5870.4952 0.010864028 -11.773508 257189.23 181495.41 257300.72 -0.001779325 5870.4952 0.010864028 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19660 ave 19660 max 19660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19660 Ave neighs/atom = 983 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5862648e-06 -5.3376371e-06 -5.5877774e-06) to (7.659004 7.6570952 7.6570954) with tilt (4.0274481e-13 5.7983636e-08 -1.8215494e-12) triclinic box = (-5.5862648e-06 -5.3389675e-06 -5.5877774e-06) to (7.659004 7.6590037 7.6570954) with tilt (4.0274481e-13 5.7983636e-08 -1.8215494e-12) triclinic box = (-5.5862648e-06 -5.3389675e-06 -5.5891701e-06) to (7.659004 7.6590037 7.659004) with tilt (4.0274481e-13 5.7983636e-08 -1.8215494e-12) triclinic box = (-5.5862648e-06 -5.3389675e-06 -5.5891701e-06) to (7.659004 7.6590037 7.659004) with tilt (4.0284519e-13 5.7983636e-08 -1.8215494e-12) triclinic box = (-5.5862648e-06 -5.3389675e-06 -5.5891701e-06) to (7.659004 7.6590037 7.659004) with tilt (4.0284519e-13 5.7998089e-08 -1.8215494e-12) triclinic box = (-5.5862648e-06 -5.3389675e-06 -5.5891701e-06) to (7.659004 7.6590037 7.659004) with tilt (4.0284519e-13 5.7998089e-08 -1.8220034e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1801357 estimated absolute RMS force accuracy = 1.5411646e-05 estimated relative force accuracy = 1.0702796e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.068413939 -11.772216 256526.01 180963 256637.71 -0.017562704 5892.4423 0.0065059157 -11.772216 256526.01 180963 256637.71 -0.017562704 5892.4423 0.0065059157 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19652 ave 19652 max 19652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19652 Ave neighs/atom = 982.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5876569e-06 -5.3389675e-06 -5.5891701e-06) to (7.6609125 7.6590037 7.659004) with tilt (4.0284519e-13 5.7998089e-08 -1.8220034e-12) triclinic box = (-5.5876569e-06 -5.3402979e-06 -5.5891701e-06) to (7.6609125 7.6609123 7.659004) with tilt (4.0284519e-13 5.7998089e-08 -1.8220034e-12) triclinic box = (-5.5876569e-06 -5.3402979e-06 -5.5905629e-06) to (7.6609125 7.6609123 7.6609125) with tilt (4.0284519e-13 5.7998089e-08 -1.8220034e-12) triclinic box = (-5.5876569e-06 -5.3402979e-06 -5.5905629e-06) to (7.6609125 7.6609123 7.6609125) with tilt (4.0294558e-13 5.7998089e-08 -1.8220034e-12) triclinic box = (-5.5876569e-06 -5.3402979e-06 -5.5905629e-06) to (7.6609125 7.6609123 7.6609125) with tilt (4.0294558e-13 5.8012542e-08 -1.8220034e-12) triclinic box = (-5.5876569e-06 -5.3402979e-06 -5.5905629e-06) to (7.6609125 7.6609123 7.6609125) with tilt (4.0294558e-13 5.8012542e-08 -1.8224574e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18013311 estimated absolute RMS force accuracy = 1.5410915e-05 estimated relative force accuracy = 1.0702288e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.073624373 -11.770933 255864.37 180431.28 255975.44 -0.015623417 5914.4066 0.0029444967 -11.770933 255864.37 180431.28 255975.44 -0.015623417 5914.4066 0.0029444967 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19428 ave 19428 max 19428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19428 Ave neighs/atom = 971.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5890489e-06 -5.3402979e-06 -5.5905629e-06) to (7.6628211 7.6609123 7.6609125) with tilt (4.0294558e-13 5.8012542e-08 -1.8224574e-12) triclinic box = (-5.5890489e-06 -5.3416283e-06 -5.5905629e-06) to (7.6628211 7.6628208 7.6609125) with tilt (4.0294558e-13 5.8012542e-08 -1.8224574e-12) triclinic box = (-5.5890489e-06 -5.3416283e-06 -5.5919557e-06) to (7.6628211 7.6628208 7.6628211) with tilt (4.0294558e-13 5.8012542e-08 -1.8224574e-12) triclinic box = (-5.5890489e-06 -5.3416283e-06 -5.5919557e-06) to (7.6628211 7.6628208 7.6628211) with tilt (4.0304596e-13 5.8012542e-08 -1.8224574e-12) triclinic box = (-5.5890489e-06 -5.3416283e-06 -5.5919557e-06) to (7.6628211 7.6628208 7.6628211) with tilt (4.0304596e-13 5.8026994e-08 -1.8224574e-12) triclinic box = (-5.5890489e-06 -5.3416283e-06 -5.5919557e-06) to (7.6628211 7.6628208 7.6628211) with tilt (4.0304596e-13 5.8026994e-08 -1.8229114e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18013051 estimated absolute RMS force accuracy = 1.5410184e-05 estimated relative force accuracy = 1.0701781e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.078820601 -11.769642 255204.99 179900.95 255315.74 -0.013132084 5935.8108 0.011033736 -11.769642 255204.99 179900.95 255315.74 -0.013132084 5935.8108 0.011033736 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19420 ave 19420 max 19420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19420 Ave neighs/atom = 971 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5904409e-06 -5.3416283e-06 -5.5919557e-06) to (7.6647296 7.6628208 7.6628211) with tilt (4.0304596e-13 5.8026994e-08 -1.8229114e-12) triclinic box = (-5.5904409e-06 -5.3429588e-06 -5.5919557e-06) to (7.6647296 7.6647294 7.6628211) with tilt (4.0304596e-13 5.8026994e-08 -1.8229114e-12) triclinic box = (-5.5904409e-06 -5.3429588e-06 -5.5933484e-06) to (7.6647296 7.6647294 7.6647296) with tilt (4.0304596e-13 5.8026994e-08 -1.8229114e-12) triclinic box = (-5.5904409e-06 -5.3429588e-06 -5.5933484e-06) to (7.6647296 7.6647294 7.6647296) with tilt (4.0314635e-13 5.8026994e-08 -1.8229114e-12) triclinic box = (-5.5904409e-06 -5.3429588e-06 -5.5933484e-06) to (7.6647296 7.6647294 7.6647296) with tilt (4.0314635e-13 5.8041447e-08 -1.8229114e-12) triclinic box = (-5.5904409e-06 -5.3429588e-06 -5.5933484e-06) to (7.6647296 7.6647294 7.6647296) with tilt (4.0314635e-13 5.8041447e-08 -1.8233655e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18012792 estimated absolute RMS force accuracy = 1.5409454e-05 estimated relative force accuracy = 1.0701274e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.084000654 -11.768349 254547.39 179375.03 254657.89 -0.0068994704 5957.1358 0.00010363491 -11.768349 254547.39 179375.03 254657.89 -0.0068994704 5957.1358 0.00010363491 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19412 ave 19412 max 19412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19412 Ave neighs/atom = 970.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.591833e-06 -5.3429588e-06 -5.5933484e-06) to (7.6666381 7.6647294 7.6647296) with tilt (4.0314635e-13 5.8041447e-08 -1.8233655e-12) triclinic box = (-5.591833e-06 -5.3442892e-06 -5.5933484e-06) to (7.6666381 7.6666379 7.6647296) with tilt (4.0314635e-13 5.8041447e-08 -1.8233655e-12) triclinic box = (-5.591833e-06 -5.3442892e-06 -5.5947412e-06) to (7.6666381 7.6666379 7.6666382) with tilt (4.0314635e-13 5.8041447e-08 -1.8233655e-12) triclinic box = (-5.591833e-06 -5.3442892e-06 -5.5947412e-06) to (7.6666381 7.6666379 7.6666382) with tilt (4.0324673e-13 5.8041447e-08 -1.8233655e-12) triclinic box = (-5.591833e-06 -5.3442892e-06 -5.5947412e-06) to (7.6666381 7.6666379 7.6666382) with tilt (4.0324673e-13 5.8055899e-08 -1.8233655e-12) triclinic box = (-5.591833e-06 -5.3442892e-06 -5.5947412e-06) to (7.6666381 7.6666379 7.6666382) with tilt (4.0324673e-13 5.8055899e-08 -1.8238195e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18012533 estimated absolute RMS force accuracy = 1.5408725e-05 estimated relative force accuracy = 1.0700767e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.089176893 -11.767054 253890.01 178847.79 254001.36 -0.0062997221 5978.9573 0.0077940343 -11.767054 253890.01 178847.79 254001.36 -0.0062997221 5978.9573 0.0077940343 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19412 ave 19412 max 19412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19412 Ave neighs/atom = 970.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.593225e-06 -5.3442892e-06 -5.5947412e-06) to (7.6685467 7.6666379 7.6666382) with tilt (4.0324673e-13 5.8055899e-08 -1.8238195e-12) triclinic box = (-5.593225e-06 -5.3456196e-06 -5.5947412e-06) to (7.6685467 7.6685464 7.6666382) with tilt (4.0324673e-13 5.8055899e-08 -1.8238195e-12) triclinic box = (-5.593225e-06 -5.3456196e-06 -5.596134e-06) to (7.6685467 7.6685464 7.6685467) with tilt (4.0324673e-13 5.8055899e-08 -1.8238195e-12) triclinic box = (-5.593225e-06 -5.3456196e-06 -5.596134e-06) to (7.6685467 7.6685464 7.6685467) with tilt (4.0334712e-13 5.8055899e-08 -1.8238195e-12) triclinic box = (-5.593225e-06 -5.3456196e-06 -5.596134e-06) to (7.6685467 7.6685464 7.6685467) with tilt (4.0334712e-13 5.8070352e-08 -1.8238195e-12) triclinic box = (-5.593225e-06 -5.3456196e-06 -5.596134e-06) to (7.6685467 7.6685464 7.6685467) with tilt (4.0334712e-13 5.8070352e-08 -1.8242735e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18012274 estimated absolute RMS force accuracy = 1.5407996e-05 estimated relative force accuracy = 1.0700261e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.094328666 -11.765767 253234.63 178319.62 253344.49 -0.0061175681 6000.2526 -0.0030728249 -11.765767 253234.63 178319.62 253344.49 -0.0061175681 6000.2526 -0.0030728249 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5946171e-06 -5.3456196e-06 -5.596134e-06) to (7.6704552 7.6685464 7.6685467) with tilt (4.0334712e-13 5.8070352e-08 -1.8242735e-12) triclinic box = (-5.5946171e-06 -5.34695e-06 -5.596134e-06) to (7.6704552 7.670455 7.6685467) with tilt (4.0334712e-13 5.8070352e-08 -1.8242735e-12) triclinic box = (-5.5946171e-06 -5.34695e-06 -5.5975267e-06) to (7.6704552 7.670455 7.6704552) with tilt (4.0334712e-13 5.8070352e-08 -1.8242735e-12) triclinic box = (-5.5946171e-06 -5.34695e-06 -5.5975267e-06) to (7.6704552 7.670455 7.6704552) with tilt (4.034475e-13 5.8070352e-08 -1.8242735e-12) triclinic box = (-5.5946171e-06 -5.34695e-06 -5.5975267e-06) to (7.6704552 7.670455 7.6704552) with tilt (4.034475e-13 5.8084804e-08 -1.8242735e-12) triclinic box = (-5.5946171e-06 -5.34695e-06 -5.5975267e-06) to (7.6704552 7.670455 7.6704552) with tilt (4.034475e-13 5.8084804e-08 -1.8247275e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18012015 estimated absolute RMS force accuracy = 1.5407269e-05 estimated relative force accuracy = 1.0699756e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.099463477 -11.764464 252582.12 177794.96 252691.89 -0.0050206845 6021.1724 0.01461206 -11.764464 252582.12 177794.96 252691.89 -0.0050206845 6021.1724 0.01461206 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5752 ave 5752 max 5752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5960091e-06 -5.34695e-06 -5.5975267e-06) to (7.6723638 7.670455 7.6704552) with tilt (4.034475e-13 5.8084804e-08 -1.8247275e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5975267e-06) to (7.6723638 7.6723635 7.6704552) with tilt (4.034475e-13 5.8084804e-08 -1.8247275e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.034475e-13 5.8084804e-08 -1.8247275e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8084804e-08 -1.8247275e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8099257e-08 -1.8247275e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8099257e-08 -1.8251816e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18011756 estimated absolute RMS force accuracy = 1.5406541e-05 estimated relative force accuracy = 1.0699251e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3693 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0.10459054 -11.763167 251929.63 177271.4 252038.91 -0.0055899085 6042.1173 -0.00384299 -11.763167 251929.63 177271.4 252038.91 -0.0055899085 6042.1173 -0.00384299 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 227079.98081580616417 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8099257e-08 -1.8251816e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8099257e-08 -1.8251816e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8099257e-08 -1.8251816e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8099257e-08 -1.8251816e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8099257e-08 -1.8251816e-12) triclinic box = (-5.5960091e-06 -5.3482804e-06 -5.5989195e-06) to (7.6723638 7.6723635 7.6723638) with tilt (4.0354789e-13 5.8099257e-08 -1.8251816e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18011756 estimated absolute RMS force accuracy = 1.5406541e-05 estimated relative force accuracy = 1.0699251e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3693 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3693 0 -11.763167 251929.63 177271.4 252038.91 -0.0055899084 6042.1173 -0.0038429901 -11.763167 251929.63 177271.4 252038.91 -0.0055899084 6042.1173 -0.0038429901 3695 0 -11.763167 251929.62 177271.4 252038.91 -0.0081742547 6042.1256 0.0070539794 -11.763167 251929.62 177271.4 252038.91 -0.0081742547 6042.1256 0.0070539794 Loop time of 0.0240136 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7631671357032 -11.7631671552587 -11.7631671552587 Force two-norm initial, final = 112.20539 112.20539 Force max component initial, final = 71.043256 71.043255 Final line search alpha, max atom move = 1.0739084e-11 7.6293945e-10 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020663 | 0.020663 | 0.020663 | 0.0 | 86.05 Bond | 9.026e-06 | 9.026e-06 | 9.026e-06 | 0.0 | 0.04 Kspace | 0.00016584 | 0.00016584 | 0.00016584 | 0.0 | 0.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.16e-06 | 6.16e-06 | 6.16e-06 | 0.0 | 0.03 Other | | 0.001856 | | | 7.73 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18011756 estimated absolute RMS force accuracy = 1.5406541e-05 estimated relative force accuracy = 1.0699251e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3695 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3695 0.10459092 -11.763167 251920.1 177271.4 252025.64 -0.007998316 6041.8542 0.0065701043 -11.763167 251920.1 177271.4 252025.64 -0.007998316 6041.8542 0.0065701043 3736 0.0017641309 -11.763494 255948.66 178252.71 256049.85 -0.02159882 5587.3826 0.011524989 -11.763494 255948.66 178252.71 256049.85 -0.02159882 5587.3826 0.011524989 Loop time of 0.0268505 on 1 procs for 41 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.7631671552587 -11.7634932157616 -11.7634936959722 Force two-norm initial, final = 0.44754602 0.0068631015 Force max component initial, final = 0.10459092 0.0017641309 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024864 | 0.024864 | 0.024864 | 0.0 | 92.60 Bond | 9.529e-06 | 9.529e-06 | 9.529e-06 | 0.0 | 0.04 Kspace | 0.00020229 | 0.00020229 | 0.00020229 | 0.0 | 0.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 6.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001457 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 91 =========================== Changing box ... triclinic box = (-5.5796728e-06 -5.356515e-06 -5.6106266e-06) to (7.634002 7.6723636 7.6723638) with tilt (4.0304491e-13 5.8660569e-08 -1.8255836e-12) triclinic box = (-5.5796728e-06 -5.3297325e-06 -5.6106266e-06) to (7.634002 7.6340017 7.6723638) with tilt (4.0304491e-13 5.8660569e-08 -1.8255836e-12) triclinic box = (-5.5796728e-06 -5.3297325e-06 -5.5825735e-06) to (7.634002 7.6340017 7.634002) with tilt (4.0304491e-13 5.8660569e-08 -1.8255836e-12) triclinic box = (-5.5796728e-06 -5.3297325e-06 -5.5825735e-06) to (7.634002 7.6340017 7.634002) with tilt (4.0102968e-13 5.8660569e-08 -1.8255836e-12) triclinic box = (-5.5796728e-06 -5.3297325e-06 -5.5825735e-06) to (7.634002 7.6340017 7.634002) with tilt (4.0102968e-13 5.8367266e-08 -1.8255836e-12) triclinic box = (-5.5796728e-06 -5.3297325e-06 -5.5825735e-06) to (7.634002 7.6340017 7.634002) with tilt (4.0102968e-13 5.8367266e-08 -1.8164556e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016973 estimated absolute RMS force accuracy = 1.5421291e-05 estimated relative force accuracy = 1.0709494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.11197035 -11.788602 269521.93 189050.29 269627.73 -0.015899971 5137.3366 0.0177257 -11.788602 269521.93 189050.29 269627.73 -0.015899971 5137.3366 0.0177257 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19860 ave 19860 max 19860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19860 Ave neighs/atom = 993 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5810747e-06 -5.3297325e-06 -5.5825735e-06) to (7.6359201 7.6340017 7.634002) with tilt (4.0102968e-13 5.8367266e-08 -1.8164556e-12) triclinic box = (-5.5810747e-06 -5.3310716e-06 -5.5825735e-06) to (7.6359201 7.6359198 7.634002) with tilt (4.0102968e-13 5.8367266e-08 -1.8164556e-12) triclinic box = (-5.5810747e-06 -5.3310716e-06 -5.5839761e-06) to (7.6359201 7.6359198 7.6359201) with tilt (4.0102968e-13 5.8367266e-08 -1.8164556e-12) triclinic box = (-5.5810747e-06 -5.3310716e-06 -5.5839761e-06) to (7.6359201 7.6359198 7.6359201) with tilt (4.0113044e-13 5.8367266e-08 -1.8164556e-12) triclinic box = (-5.5810747e-06 -5.3310716e-06 -5.5839761e-06) to (7.6359201 7.6359198 7.6359201) with tilt (4.0113044e-13 5.8381931e-08 -1.8164556e-12) triclinic box = (-5.5810747e-06 -5.3310716e-06 -5.5839761e-06) to (7.6359201 7.6359198 7.6359201) with tilt (4.0113044e-13 5.8381931e-08 -1.816912e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016712 estimated absolute RMS force accuracy = 1.5420547e-05 estimated relative force accuracy = 1.0708977e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.10628991 -11.787365 268827.74 188497.82 268933.64 -0.0082739874 5160.6342 0.022575337 -11.787365 268827.74 188497.82 268933.64 -0.0082739874 5160.6342 0.022575337 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19836 ave 19836 max 19836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19836 Ave neighs/atom = 991.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5824766e-06 -5.3310716e-06 -5.5839761e-06) to (7.6378382 7.6359198 7.6359201) with tilt (4.0113044e-13 5.8381931e-08 -1.816912e-12) triclinic box = (-5.5824766e-06 -5.3324107e-06 -5.5839761e-06) to (7.6378382 7.6378379 7.6359201) with tilt (4.0113044e-13 5.8381931e-08 -1.816912e-12) triclinic box = (-5.5824766e-06 -5.3324107e-06 -5.5853788e-06) to (7.6378382 7.6378379 7.6378382) with tilt (4.0113044e-13 5.8381931e-08 -1.816912e-12) triclinic box = (-5.5824766e-06 -5.3324107e-06 -5.5853788e-06) to (7.6378382 7.6378379 7.6378382) with tilt (4.012312e-13 5.8381931e-08 -1.816912e-12) triclinic box = (-5.5824766e-06 -5.3324107e-06 -5.5853788e-06) to (7.6378382 7.6378379 7.6378382) with tilt (4.012312e-13 5.8396597e-08 -1.816912e-12) triclinic box = (-5.5824766e-06 -5.3324107e-06 -5.5853788e-06) to (7.6378382 7.6378379 7.6378382) with tilt (4.012312e-13 5.8396597e-08 -1.8173684e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1801645 estimated absolute RMS force accuracy = 1.5419803e-05 estimated relative force accuracy = 1.0708461e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.10062169 -11.786121 268136.57 187947.28 268242.04 -0.015589097 5183.8489 0.017751525 -11.786121 268136.57 187947.28 268242.04 -0.015589097 5183.8489 0.017751525 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6259 ave 6259 max 6259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19820 ave 19820 max 19820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19820 Ave neighs/atom = 991 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5838785e-06 -5.3324107e-06 -5.5853788e-06) to (7.6397563 7.6378379 7.6378382) with tilt (4.012312e-13 5.8396597e-08 -1.8173684e-12) triclinic box = (-5.5838785e-06 -5.3337499e-06 -5.5853788e-06) to (7.6397563 7.639756 7.6378382) with tilt (4.012312e-13 5.8396597e-08 -1.8173684e-12) triclinic box = (-5.5838785e-06 -5.3337499e-06 -5.5867814e-06) to (7.6397563 7.639756 7.6397563) with tilt (4.012312e-13 5.8396597e-08 -1.8173684e-12) triclinic box = (-5.5838785e-06 -5.3337499e-06 -5.5867814e-06) to (7.6397563 7.639756 7.6397563) with tilt (4.0133196e-13 5.8396597e-08 -1.8173684e-12) triclinic box = (-5.5838785e-06 -5.3337499e-06 -5.5867814e-06) to (7.6397563 7.639756 7.6397563) with tilt (4.0133196e-13 5.8411262e-08 -1.8173684e-12) triclinic box = (-5.5838785e-06 -5.3337499e-06 -5.5867814e-06) to (7.6397563 7.639756 7.6397563) with tilt (4.0133196e-13 5.8411262e-08 -1.8178248e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18016189 estimated absolute RMS force accuracy = 1.5419061e-05 estimated relative force accuracy = 1.0707945e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.094971286 -11.784883 267446.3 187397.3 267551.41 -0.01378436 5207.0294 0.030490373 -11.784883 267446.3 187397.3 267551.41 -0.01378436 5207.0294 0.030490373 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168 ave 6168 max 6168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19788 ave 19788 max 19788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19788 Ave neighs/atom = 989.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5852805e-06 -5.3337499e-06 -5.5867814e-06) to (7.6416743 7.639756 7.6397563) with tilt (4.0133196e-13 5.8411262e-08 -1.8178248e-12) triclinic box = (-5.5852805e-06 -5.335089e-06 -5.5867814e-06) to (7.6416743 7.6416741 7.6397563) with tilt (4.0133196e-13 5.8411262e-08 -1.8178248e-12) triclinic box = (-5.5852805e-06 -5.335089e-06 -5.5881841e-06) to (7.6416743 7.6416741 7.6416744) with tilt (4.0133196e-13 5.8411262e-08 -1.8178248e-12) triclinic box = (-5.5852805e-06 -5.335089e-06 -5.5881841e-06) to (7.6416743 7.6416741 7.6416744) with tilt (4.0143273e-13 5.8411262e-08 -1.8178248e-12) triclinic box = (-5.5852805e-06 -5.335089e-06 -5.5881841e-06) to (7.6416743 7.6416741 7.6416744) with tilt (4.0143273e-13 5.8425927e-08 -1.8178248e-12) triclinic box = (-5.5852805e-06 -5.335089e-06 -5.5881841e-06) to (7.6416743 7.6416741 7.6416744) with tilt (4.0143273e-13 5.8425927e-08 -1.8182812e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18015928 estimated absolute RMS force accuracy = 1.5418319e-05 estimated relative force accuracy = 1.070743e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.089331202 -11.783635 266757.48 186848.66 266862.49 -0.018918277 5230.0164 0.015942176 -11.783635 266757.48 186848.66 266862.49 -0.018918277 5230.0164 0.015942176 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168 ave 6168 max 6168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19764 ave 19764 max 19764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19764 Ave neighs/atom = 988.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5866824e-06 -5.335089e-06 -5.5881841e-06) to (7.6435924 7.6416741 7.6416744) with tilt (4.0143273e-13 5.8425927e-08 -1.8182812e-12) triclinic box = (-5.5866824e-06 -5.3364281e-06 -5.5881841e-06) to (7.6435924 7.6435922 7.6416744) with tilt (4.0143273e-13 5.8425927e-08 -1.8182812e-12) triclinic box = (-5.5866824e-06 -5.3364281e-06 -5.5895867e-06) to (7.6435924 7.6435922 7.6435924) with tilt (4.0143273e-13 5.8425927e-08 -1.8182812e-12) triclinic box = (-5.5866824e-06 -5.3364281e-06 -5.5895867e-06) to (7.6435924 7.6435922 7.6435924) with tilt (4.0153349e-13 5.8425927e-08 -1.8182812e-12) triclinic box = (-5.5866824e-06 -5.3364281e-06 -5.5895867e-06) to (7.6435924 7.6435922 7.6435924) with tilt (4.0153349e-13 5.8440592e-08 -1.8182812e-12) triclinic box = (-5.5866824e-06 -5.3364281e-06 -5.5895867e-06) to (7.6435924 7.6435922 7.6435924) with tilt (4.0153349e-13 5.8440592e-08 -1.8187376e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18015667 estimated absolute RMS force accuracy = 1.5417577e-05 estimated relative force accuracy = 1.0706915e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.083711102 -11.782393 266070.23 186301.47 266175.19 -0.0017280313 5253.1514 0.012181426 -11.782393 266070.23 186301.47 266175.19 -0.0017280313 5253.1514 0.012181426 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168 ave 6168 max 6168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19764 ave 19764 max 19764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19764 Ave neighs/atom = 988.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5880843e-06 -5.3364281e-06 -5.5895867e-06) to (7.6455105 7.6435922 7.6435924) with tilt (4.0153349e-13 5.8440592e-08 -1.8187376e-12) triclinic box = (-5.5880843e-06 -5.3377672e-06 -5.5895867e-06) to (7.6455105 7.6455103 7.6435924) with tilt (4.0153349e-13 5.8440592e-08 -1.8187376e-12) triclinic box = (-5.5880843e-06 -5.3377672e-06 -5.5909894e-06) to (7.6455105 7.6455103 7.6455105) with tilt (4.0153349e-13 5.8440592e-08 -1.8187376e-12) triclinic box = (-5.5880843e-06 -5.3377672e-06 -5.5909894e-06) to (7.6455105 7.6455103 7.6455105) with tilt (4.0163425e-13 5.8440592e-08 -1.8187376e-12) triclinic box = (-5.5880843e-06 -5.3377672e-06 -5.5909894e-06) to (7.6455105 7.6455103 7.6455105) with tilt (4.0163425e-13 5.8455257e-08 -1.8187376e-12) triclinic box = (-5.5880843e-06 -5.3377672e-06 -5.5909894e-06) to (7.6455105 7.6455103 7.6455105) with tilt (4.0163425e-13 5.8455257e-08 -1.819194e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18015405 estimated absolute RMS force accuracy = 1.5416837e-05 estimated relative force accuracy = 1.07064e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.078102072 -11.781145 265384.94 185755.87 265489.43 -0.008268364 5275.9055 0.0024369556 -11.781145 265384.94 185755.87 265489.43 -0.008268364 5275.9055 0.0024369556 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19732 ave 19732 max 19732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19732 Ave neighs/atom = 986.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5894863e-06 -5.3377672e-06 -5.5909894e-06) to (7.6474286 7.6455103 7.6455105) with tilt (4.0163425e-13 5.8455257e-08 -1.819194e-12) triclinic box = (-5.5894863e-06 -5.3391064e-06 -5.5909894e-06) to (7.6474286 7.6474284 7.6455105) with tilt (4.0163425e-13 5.8455257e-08 -1.819194e-12) triclinic box = (-5.5894863e-06 -5.3391064e-06 -5.5923921e-06) to (7.6474286 7.6474284 7.6474286) with tilt (4.0163425e-13 5.8455257e-08 -1.819194e-12) triclinic box = (-5.5894863e-06 -5.3391064e-06 -5.5923921e-06) to (7.6474286 7.6474284 7.6474286) with tilt (4.0173501e-13 5.8455257e-08 -1.819194e-12) triclinic box = (-5.5894863e-06 -5.3391064e-06 -5.5923921e-06) to (7.6474286 7.6474284 7.6474286) with tilt (4.0173501e-13 5.8469922e-08 -1.819194e-12) triclinic box = (-5.5894863e-06 -5.3391064e-06 -5.5923921e-06) to (7.6474286 7.6474284 7.6474286) with tilt (4.0173501e-13 5.8469922e-08 -1.8196504e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18015144 estimated absolute RMS force accuracy = 1.5416097e-05 estimated relative force accuracy = 1.0705887e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.072509558 -11.779892 264700.95 185211.41 264805.26 -0.016222885 5298.7468 0.019905711 -11.779892 264700.95 185211.41 264805.26 -0.016222885 5298.7468 0.019905711 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19708 ave 19708 max 19708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19708 Ave neighs/atom = 985.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5908882e-06 -5.3391064e-06 -5.5923921e-06) to (7.6493467 7.6474284 7.6474286) with tilt (4.0173501e-13 5.8469922e-08 -1.8196504e-12) triclinic box = (-5.5908882e-06 -5.3404455e-06 -5.5923921e-06) to (7.6493467 7.6493465 7.6474286) with tilt (4.0173501e-13 5.8469922e-08 -1.8196504e-12) triclinic box = (-5.5908882e-06 -5.3404455e-06 -5.5937947e-06) to (7.6493467 7.6493465 7.6493467) with tilt (4.0173501e-13 5.8469922e-08 -1.8196504e-12) triclinic box = (-5.5908882e-06 -5.3404455e-06 -5.5937947e-06) to (7.6493467 7.6493465 7.6493467) with tilt (4.0183577e-13 5.8469922e-08 -1.8196504e-12) triclinic box = (-5.5908882e-06 -5.3404455e-06 -5.5937947e-06) to (7.6493467 7.6493465 7.6493467) with tilt (4.0183577e-13 5.8484587e-08 -1.8196504e-12) triclinic box = (-5.5908882e-06 -5.3404455e-06 -5.5937947e-06) to (7.6493467 7.6493465 7.6493467) with tilt (4.0183577e-13 5.8484587e-08 -1.8201068e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18014883 estimated absolute RMS force accuracy = 1.5415357e-05 estimated relative force accuracy = 1.0705373e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.066928273 -11.778642 264018.27 184668.14 264122.45 -0.019765462 5321.5155 0.0072414753 -11.778642 264018.27 184668.14 264122.45 -0.019765462 5321.5155 0.0072414753 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19708 ave 19708 max 19708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19708 Ave neighs/atom = 985.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5922901e-06 -5.3404455e-06 -5.5937947e-06) to (7.6512648 7.6493465 7.6493467) with tilt (4.0183577e-13 5.8484587e-08 -1.8201068e-12) triclinic box = (-5.5922901e-06 -5.3417846e-06 -5.5937947e-06) to (7.6512648 7.6512646 7.6493467) with tilt (4.0183577e-13 5.8484587e-08 -1.8201068e-12) triclinic box = (-5.5922901e-06 -5.3417846e-06 -5.5951974e-06) to (7.6512648 7.6512646 7.6512648) with tilt (4.0183577e-13 5.8484587e-08 -1.8201068e-12) triclinic box = (-5.5922901e-06 -5.3417846e-06 -5.5951974e-06) to (7.6512648 7.6512646 7.6512648) with tilt (4.0193653e-13 5.8484587e-08 -1.8201068e-12) triclinic box = (-5.5922901e-06 -5.3417846e-06 -5.5951974e-06) to (7.6512648 7.6512646 7.6512648) with tilt (4.0193653e-13 5.8499253e-08 -1.8201068e-12) triclinic box = (-5.5922901e-06 -5.3417846e-06 -5.5951974e-06) to (7.6512648 7.6512646 7.6512648) with tilt (4.0193653e-13 5.8499253e-08 -1.8205632e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18014622 estimated absolute RMS force accuracy = 1.5414619e-05 estimated relative force accuracy = 1.070486e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.06136675 -11.77739 263337.69 184126.11 263441.49 -0.0033421135 5344.0157 0.010063391 -11.77739 263337.69 184126.11 263441.49 -0.0033421135 5344.0157 0.010063391 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19708 ave 19708 max 19708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19708 Ave neighs/atom = 985.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.593692e-06 -5.3417846e-06 -5.5951974e-06) to (7.6531829 7.6512646 7.6512648) with tilt (4.0193653e-13 5.8499253e-08 -1.8205632e-12) triclinic box = (-5.593692e-06 -5.3431238e-06 -5.5951974e-06) to (7.6531829 7.6531826 7.6512648) with tilt (4.0193653e-13 5.8499253e-08 -1.8205632e-12) triclinic box = (-5.593692e-06 -5.3431238e-06 -5.5966e-06) to (7.6531829 7.6531826 7.6531829) with tilt (4.0193653e-13 5.8499253e-08 -1.8205632e-12) triclinic box = (-5.593692e-06 -5.3431238e-06 -5.5966e-06) to (7.6531829 7.6531826 7.6531829) with tilt (4.0203729e-13 5.8499253e-08 -1.8205632e-12) triclinic box = (-5.593692e-06 -5.3431238e-06 -5.5966e-06) to (7.6531829 7.6531826 7.6531829) with tilt (4.0203729e-13 5.8513918e-08 -1.8205632e-12) triclinic box = (-5.593692e-06 -5.3431238e-06 -5.5966e-06) to (7.6531829 7.6531826 7.6531829) with tilt (4.0203729e-13 5.8513918e-08 -1.8210196e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18014362 estimated absolute RMS force accuracy = 1.5413881e-05 estimated relative force accuracy = 1.0704348e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.055818503 -11.776136 262657.46 183585.65 262761.71 -0.019713855 5366.7166 0.018985376 -11.776136 262657.46 183585.65 262761.71 -0.019713855 5366.7166 0.018985376 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19684 ave 19684 max 19684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19684 Ave neighs/atom = 984.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.595094e-06 -5.3431238e-06 -5.5966e-06) to (7.655101 7.6531826 7.6531829) with tilt (4.0203729e-13 5.8513918e-08 -1.8210196e-12) triclinic box = (-5.595094e-06 -5.3444629e-06 -5.5966e-06) to (7.655101 7.6551007 7.6531829) with tilt (4.0203729e-13 5.8513918e-08 -1.8210196e-12) triclinic box = (-5.595094e-06 -5.3444629e-06 -5.5980027e-06) to (7.655101 7.6551007 7.655101) with tilt (4.0203729e-13 5.8513918e-08 -1.8210196e-12) triclinic box = (-5.595094e-06 -5.3444629e-06 -5.5980027e-06) to (7.655101 7.6551007 7.655101) with tilt (4.0213805e-13 5.8513918e-08 -1.8210196e-12) triclinic box = (-5.595094e-06 -5.3444629e-06 -5.5980027e-06) to (7.655101 7.6551007 7.655101) with tilt (4.0213805e-13 5.8528583e-08 -1.8210196e-12) triclinic box = (-5.595094e-06 -5.3444629e-06 -5.5980027e-06) to (7.655101 7.6551007 7.655101) with tilt (4.0213805e-13 5.8528583e-08 -1.821476e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18014101 estimated absolute RMS force accuracy = 1.5413144e-05 estimated relative force accuracy = 1.0703836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.050283654 -11.774877 261979.75 183046.56 262082.94 -9.4849392e-05 5389.2462 0.0039594417 -11.774877 261979.75 183046.56 262082.94 -9.4849392e-05 5389.2462 0.0039594417 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19660 ave 19660 max 19660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19660 Ave neighs/atom = 983 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5964959e-06 -5.3444629e-06 -5.5980027e-06) to (7.6570191 7.6551007 7.655101) with tilt (4.0213805e-13 5.8528583e-08 -1.821476e-12) triclinic box = (-5.5964959e-06 -5.345802e-06 -5.5980027e-06) to (7.6570191 7.6570188 7.655101) with tilt (4.0213805e-13 5.8528583e-08 -1.821476e-12) triclinic box = (-5.5964959e-06 -5.345802e-06 -5.5994053e-06) to (7.6570191 7.6570188 7.6570191) with tilt (4.0213805e-13 5.8528583e-08 -1.821476e-12) triclinic box = (-5.5964959e-06 -5.345802e-06 -5.5994053e-06) to (7.6570191 7.6570188 7.6570191) with tilt (4.0223882e-13 5.8528583e-08 -1.821476e-12) triclinic box = (-5.5964959e-06 -5.345802e-06 -5.5994053e-06) to (7.6570191 7.6570188 7.6570191) with tilt (4.0223882e-13 5.8543248e-08 -1.821476e-12) triclinic box = (-5.5964959e-06 -5.345802e-06 -5.5994053e-06) to (7.6570191 7.6570188 7.6570191) with tilt (4.0223882e-13 5.8543248e-08 -1.8219324e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1801384 estimated absolute RMS force accuracy = 1.5412407e-05 estimated relative force accuracy = 1.0703325e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.044762243 -11.773623 261303.71 182508.11 261406.81 -0.0064528503 5411.6436 0.010941171 -11.773623 261303.71 182508.11 261406.81 -0.0064528503 5411.6436 0.010941171 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19660 ave 19660 max 19660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19660 Ave neighs/atom = 983 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5978978e-06 -5.345802e-06 -5.5994053e-06) to (7.6589372 7.6570188 7.6570191) with tilt (4.0223882e-13 5.8543248e-08 -1.8219324e-12) triclinic box = (-5.5978978e-06 -5.3471411e-06 -5.5994053e-06) to (7.6589372 7.6589369 7.6570191) with tilt (4.0223882e-13 5.8543248e-08 -1.8219324e-12) triclinic box = (-5.5978978e-06 -5.3471411e-06 -5.600808e-06) to (7.6589372 7.6589369 7.6589372) with tilt (4.0223882e-13 5.8543248e-08 -1.8219324e-12) triclinic box = (-5.5978978e-06 -5.3471411e-06 -5.600808e-06) to (7.6589372 7.6589369 7.6589372) with tilt (4.0233958e-13 5.8543248e-08 -1.8219324e-12) triclinic box = (-5.5978978e-06 -5.3471411e-06 -5.600808e-06) to (7.6589372 7.6589369 7.6589372) with tilt (4.0233958e-13 5.8557913e-08 -1.8219324e-12) triclinic box = (-5.5978978e-06 -5.3471411e-06 -5.600808e-06) to (7.6589372 7.6589369 7.6589372) with tilt (4.0233958e-13 5.8557913e-08 -1.8223888e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18013579 estimated absolute RMS force accuracy = 1.5411672e-05 estimated relative force accuracy = 1.0702814e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.039257549 -11.772363 260628.9 181971.71 260731.95 -0.024579591 5433.9731 0.011706422 -11.772363 260628.9 181971.71 260731.95 -0.024579591 5433.9731 0.011706422 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19652 ave 19652 max 19652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19652 Ave neighs/atom = 982.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.5992998e-06 -5.3471411e-06 -5.600808e-06) to (7.6608553 7.6589369 7.6589372) with tilt (4.0233958e-13 5.8557913e-08 -1.8223888e-12) triclinic box = (-5.5992998e-06 -5.3484803e-06 -5.600808e-06) to (7.6608553 7.660855 7.6589372) with tilt (4.0233958e-13 5.8557913e-08 -1.8223888e-12) triclinic box = (-5.5992998e-06 -5.3484803e-06 -5.6022107e-06) to (7.6608553 7.660855 7.6608553) with tilt (4.0233958e-13 5.8557913e-08 -1.8223888e-12) triclinic box = (-5.5992998e-06 -5.3484803e-06 -5.6022107e-06) to (7.6608553 7.660855 7.6608553) with tilt (4.0244034e-13 5.8557913e-08 -1.8223888e-12) triclinic box = (-5.5992998e-06 -5.3484803e-06 -5.6022107e-06) to (7.6608553 7.660855 7.6608553) with tilt (4.0244034e-13 5.8572578e-08 -1.8223888e-12) triclinic box = (-5.5992998e-06 -5.3484803e-06 -5.6022107e-06) to (7.6608553 7.660855 7.6608553) with tilt (4.0244034e-13 5.8572578e-08 -1.8228452e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18013319 estimated absolute RMS force accuracy = 1.5410937e-05 estimated relative force accuracy = 1.0702303e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.03376941 -11.771101 259955.18 181436.52 260058 -0.011398172 5456.1291 0.019326135 -11.771101 259955.18 181436.52 260058 -0.011398172 5456.1291 0.019326135 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19428 ave 19428 max 19428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19428 Ave neighs/atom = 971.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6007017e-06 -5.3484803e-06 -5.6022107e-06) to (7.6627733 7.660855 7.6608553) with tilt (4.0244034e-13 5.8572578e-08 -1.8228452e-12) triclinic box = (-5.6007017e-06 -5.3498194e-06 -5.6022107e-06) to (7.6627733 7.6627731 7.6608553) with tilt (4.0244034e-13 5.8572578e-08 -1.8228452e-12) triclinic box = (-5.6007017e-06 -5.3498194e-06 -5.6036133e-06) to (7.6627733 7.6627731 7.6627734) with tilt (4.0244034e-13 5.8572578e-08 -1.8228452e-12) triclinic box = (-5.6007017e-06 -5.3498194e-06 -5.6036133e-06) to (7.6627733 7.6627731 7.6627734) with tilt (4.025411e-13 5.8572578e-08 -1.8228452e-12) triclinic box = (-5.6007017e-06 -5.3498194e-06 -5.6036133e-06) to (7.6627733 7.6627731 7.6627734) with tilt (4.025411e-13 5.8587243e-08 -1.8228452e-12) triclinic box = (-5.6007017e-06 -5.3498194e-06 -5.6036133e-06) to (7.6627733 7.6627731 7.6627734) with tilt (4.025411e-13 5.8587243e-08 -1.8233016e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18013058 estimated absolute RMS force accuracy = 1.5410202e-05 estimated relative force accuracy = 1.0701793e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.028287843 -11.769831 259284.88 180902.77 259386.87 -0.014168533 5478.056 0.011008707 -11.769831 259284.88 180902.77 259386.87 -0.014168533 5478.056 0.011008707 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19420 ave 19420 max 19420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19420 Ave neighs/atom = 971 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6021036e-06 -5.3498194e-06 -5.6036133e-06) to (7.6646914 7.6627731 7.6627734) with tilt (4.025411e-13 5.8587243e-08 -1.8233016e-12) triclinic box = (-5.6021036e-06 -5.3511585e-06 -5.6036133e-06) to (7.6646914 7.6646912 7.6627734) with tilt (4.025411e-13 5.8587243e-08 -1.8233016e-12) triclinic box = (-5.6021036e-06 -5.3511585e-06 -5.605016e-06) to (7.6646914 7.6646912 7.6646914) with tilt (4.025411e-13 5.8587243e-08 -1.8233016e-12) triclinic box = (-5.6021036e-06 -5.3511585e-06 -5.605016e-06) to (7.6646914 7.6646912 7.6646914) with tilt (4.0264186e-13 5.8587243e-08 -1.8233016e-12) triclinic box = (-5.6021036e-06 -5.3511585e-06 -5.605016e-06) to (7.6646914 7.6646912 7.6646914) with tilt (4.0264186e-13 5.8601909e-08 -1.8233016e-12) triclinic box = (-5.6021036e-06 -5.3511585e-06 -5.605016e-06) to (7.6646914 7.6646912 7.6646914) with tilt (4.0264186e-13 5.8601909e-08 -1.823758e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18012797 estimated absolute RMS force accuracy = 1.5409469e-05 estimated relative force accuracy = 1.0701284e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.022826217 -11.768577 258614.13 180371.91 258717.32 -0.011548933 5499.993 0.0076100411 -11.768577 258614.13 180371.91 258717.32 -0.011548933 5499.993 0.0076100411 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19412 ave 19412 max 19412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19412 Ave neighs/atom = 970.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6035055e-06 -5.3511585e-06 -5.605016e-06) to (7.6666095 7.6646912 7.6646914) with tilt (4.0264186e-13 5.8601909e-08 -1.823758e-12) triclinic box = (-5.6035055e-06 -5.3524977e-06 -5.605016e-06) to (7.6666095 7.6666093 7.6646914) with tilt (4.0264186e-13 5.8601909e-08 -1.823758e-12) triclinic box = (-5.6035055e-06 -5.3524977e-06 -5.6064186e-06) to (7.6666095 7.6666093 7.6666095) with tilt (4.0264186e-13 5.8601909e-08 -1.823758e-12) triclinic box = (-5.6035055e-06 -5.3524977e-06 -5.6064186e-06) to (7.6666095 7.6666093 7.6666095) with tilt (4.0274262e-13 5.8601909e-08 -1.823758e-12) triclinic box = (-5.6035055e-06 -5.3524977e-06 -5.6064186e-06) to (7.6666095 7.6666093 7.6666095) with tilt (4.0274262e-13 5.8616574e-08 -1.823758e-12) triclinic box = (-5.6035055e-06 -5.3524977e-06 -5.6064186e-06) to (7.6666095 7.6666093 7.6666095) with tilt (4.0274262e-13 5.8616574e-08 -1.8242144e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18012537 estimated absolute RMS force accuracy = 1.5408736e-05 estimated relative force accuracy = 1.0700775e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.017376757 -11.767301 257945.65 179841.06 258048.33 -0.01202281 5522.0822 0.016046812 -11.767301 257945.65 179841.06 258048.33 -0.01202281 5522.0822 0.016046812 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19412 ave 19412 max 19412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19412 Ave neighs/atom = 970.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6049075e-06 -5.3524977e-06 -5.6064186e-06) to (7.6685276 7.6666093 7.6666095) with tilt (4.0274262e-13 5.8616574e-08 -1.8242144e-12) triclinic box = (-5.6049075e-06 -5.3538368e-06 -5.6064186e-06) to (7.6685276 7.6685274 7.6666095) with tilt (4.0274262e-13 5.8616574e-08 -1.8242144e-12) triclinic box = (-5.6049075e-06 -5.3538368e-06 -5.6078213e-06) to (7.6685276 7.6685274 7.6685276) with tilt (4.0274262e-13 5.8616574e-08 -1.8242144e-12) triclinic box = (-5.6049075e-06 -5.3538368e-06 -5.6078213e-06) to (7.6685276 7.6685274 7.6685276) with tilt (4.0284338e-13 5.8616574e-08 -1.8242144e-12) triclinic box = (-5.6049075e-06 -5.3538368e-06 -5.6078213e-06) to (7.6685276 7.6685274 7.6685276) with tilt (4.0284338e-13 5.8631239e-08 -1.8242144e-12) triclinic box = (-5.6049075e-06 -5.3538368e-06 -5.6078213e-06) to (7.6685276 7.6685274 7.6685276) with tilt (4.0284338e-13 5.8631239e-08 -1.8246708e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18012277 estimated absolute RMS force accuracy = 1.5408004e-05 estimated relative force accuracy = 1.0700266e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.011941498 -11.766033 257278.35 179309.29 257380.03 -0.018870724 5543.7144 0.011764473 -11.766033 257278.35 179309.29 257380.03 -0.018870724 5543.7144 0.011764473 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5752 ave 5752 max 5752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6063094e-06 -5.3538368e-06 -5.6078213e-06) to (7.6704457 7.6685274 7.6685276) with tilt (4.0284338e-13 5.8631239e-08 -1.8246708e-12) triclinic box = (-5.6063094e-06 -5.3551759e-06 -5.6078213e-06) to (7.6704457 7.6704455 7.6685276) with tilt (4.0284338e-13 5.8631239e-08 -1.8246708e-12) triclinic box = (-5.6063094e-06 -5.3551759e-06 -5.6092239e-06) to (7.6704457 7.6704455 7.6704457) with tilt (4.0284338e-13 5.8631239e-08 -1.8246708e-12) triclinic box = (-5.6063094e-06 -5.3551759e-06 -5.6092239e-06) to (7.6704457 7.6704455 7.6704457) with tilt (4.0294414e-13 5.8631239e-08 -1.8246708e-12) triclinic box = (-5.6063094e-06 -5.3551759e-06 -5.6092239e-06) to (7.6704457 7.6704455 7.6704457) with tilt (4.0294414e-13 5.8645904e-08 -1.8246708e-12) triclinic box = (-5.6063094e-06 -5.3551759e-06 -5.6092239e-06) to (7.6704457 7.6704455 7.6704457) with tilt (4.0294414e-13 5.8645904e-08 -1.8251272e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18012016 estimated absolute RMS force accuracy = 1.5407272e-05 estimated relative force accuracy = 1.0699758e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.0065208712 -11.764769 256612.69 178779.88 256714.43 -0.018512954 5565.7543 0.017083498 -11.764769 256612.69 178779.88 256714.43 -0.018512954 5565.7543 0.017083498 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6077113e-06 -5.3551759e-06 -5.6092239e-06) to (7.6723638 7.6704455 7.6704457) with tilt (4.0294414e-13 5.8645904e-08 -1.8251272e-12) triclinic box = (-5.6077113e-06 -5.356515e-06 -5.6092239e-06) to (7.6723638 7.6723636 7.6704457) with tilt (4.0294414e-13 5.8645904e-08 -1.8251272e-12) triclinic box = (-5.6077113e-06 -5.356515e-06 -5.6106266e-06) to (7.6723638 7.6723636 7.6723638) with tilt (4.0294414e-13 5.8645904e-08 -1.8251272e-12) triclinic box = (-5.6077113e-06 -5.356515e-06 -5.6106266e-06) to (7.6723638 7.6723636 7.6723638) with tilt (4.0304491e-13 5.8645904e-08 -1.8251272e-12) triclinic box = (-5.6077113e-06 -5.356515e-06 -5.6106266e-06) to (7.6723638 7.6723636 7.6723638) with tilt (4.0304491e-13 5.8660569e-08 -1.8251272e-12) triclinic box = (-5.6077113e-06 -5.356515e-06 -5.6106266e-06) to (7.6723638 7.6723636 7.6723638) with tilt (4.0304491e-13 5.8660569e-08 -1.8255836e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18011756 estimated absolute RMS force accuracy = 1.5406541e-05 estimated relative force accuracy = 1.0699251e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.001764131 -11.763494 255948.66 178252.71 256049.85 -0.021598819 5587.3826 0.01152499 -11.763494 255948.66 178252.71 256049.85 -0.021598819 5587.3826 0.01152499 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6091132e-06 -5.356515e-06 -5.6106266e-06) to (7.6742819 7.6723636 7.6723638) with tilt (4.0304491e-13 5.8660569e-08 -1.8255836e-12) triclinic box = (-5.6091132e-06 -5.3578542e-06 -5.6106266e-06) to (7.6742819 7.6742816 7.6723638) with tilt (4.0304491e-13 5.8660569e-08 -1.8255836e-12) triclinic box = (-5.6091132e-06 -5.3578542e-06 -5.6120293e-06) to (7.6742819 7.6742816 7.6742819) with tilt (4.0304491e-13 5.8660569e-08 -1.8255836e-12) triclinic box = (-5.6091132e-06 -5.3578542e-06 -5.6120293e-06) to (7.6742819 7.6742816 7.6742819) with tilt (4.0314567e-13 5.8660569e-08 -1.8255836e-12) triclinic box = (-5.6091132e-06 -5.3578542e-06 -5.6120293e-06) to (7.6742819 7.6742816 7.6742819) with tilt (4.0314567e-13 5.8675234e-08 -1.8255836e-12) triclinic box = (-5.6091132e-06 -5.3578542e-06 -5.6120293e-06) to (7.6742819 7.6742816 7.6742819) with tilt (4.0314567e-13 5.8675234e-08 -1.8260399e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18011496 estimated absolute RMS force accuracy = 1.5405811e-05 estimated relative force accuracy = 1.0698744e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.0051169452 -11.762214 255286.11 177726.59 255387.33 -0.005369771 5608.5253 0.0092796763 -11.762214 255286.11 177726.59 255387.33 -0.005369771 5608.5253 0.0092796763 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19404 ave 19404 max 19404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19404 Ave neighs/atom = 970.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6105152e-06 -5.3578542e-06 -5.6120293e-06) to (7.6762 7.6742816 7.6742819) with tilt (4.0314567e-13 5.8675234e-08 -1.8260399e-12) triclinic box = (-5.6105152e-06 -5.3591933e-06 -5.6120293e-06) to (7.6762 7.6761997 7.6742819) with tilt (4.0314567e-13 5.8675234e-08 -1.8260399e-12) triclinic box = (-5.6105152e-06 -5.3591933e-06 -5.6134319e-06) to (7.6762 7.6761997 7.6762) with tilt (4.0314567e-13 5.8675234e-08 -1.8260399e-12) triclinic box = (-5.6105152e-06 -5.3591933e-06 -5.6134319e-06) to (7.6762 7.6761997 7.6762) with tilt (4.0324643e-13 5.8675234e-08 -1.8260399e-12) triclinic box = (-5.6105152e-06 -5.3591933e-06 -5.6134319e-06) to (7.6762 7.6761997 7.6762) with tilt (4.0324643e-13 5.8689899e-08 -1.8260399e-12) triclinic box = (-5.6105152e-06 -5.3591933e-06 -5.6134319e-06) to (7.6762 7.6761997 7.6762) with tilt (4.0324643e-13 5.8689899e-08 -1.8264963e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18011236 estimated absolute RMS force accuracy = 1.5405082e-05 estimated relative force accuracy = 1.0698237e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.010351531 -11.760947 254625.74 177200.69 254727.07 -0.015267893 5629.4908 0.017937994 -11.760947 254625.74 177200.69 254727.07 -0.015267893 5629.4908 0.017937994 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19380 ave 19380 max 19380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19380 Ave neighs/atom = 969 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6119171e-06 -5.3591933e-06 -5.6134319e-06) to (7.6781181 7.6761997 7.6762) with tilt (4.0324643e-13 5.8689899e-08 -1.8264963e-12) triclinic box = (-5.6119171e-06 -5.3605324e-06 -5.6134319e-06) to (7.6781181 7.6781178 7.6762) with tilt (4.0324643e-13 5.8689899e-08 -1.8264963e-12) triclinic box = (-5.6119171e-06 -5.3605324e-06 -5.6148346e-06) to (7.6781181 7.6781178 7.6781181) with tilt (4.0324643e-13 5.8689899e-08 -1.8264963e-12) triclinic box = (-5.6119171e-06 -5.3605324e-06 -5.6148346e-06) to (7.6781181 7.6781178 7.6781181) with tilt (4.0334719e-13 5.8689899e-08 -1.8264963e-12) triclinic box = (-5.6119171e-06 -5.3605324e-06 -5.6148346e-06) to (7.6781181 7.6781178 7.6781181) with tilt (4.0334719e-13 5.8704565e-08 -1.8264963e-12) triclinic box = (-5.6119171e-06 -5.3605324e-06 -5.6148346e-06) to (7.6781181 7.6781178 7.6781181) with tilt (4.0334719e-13 5.8704565e-08 -1.8269527e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18010976 estimated absolute RMS force accuracy = 1.5404353e-05 estimated relative force accuracy = 1.0697731e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.015574286 -11.759664 253966.59 176676.97 254067.27 -0.016899697 5650.5835 0.023865485 -11.759664 253966.59 176676.97 254067.27 -0.016899697 5650.5835 0.023865485 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19372 ave 19372 max 19372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19372 Ave neighs/atom = 968.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.613319e-06 -5.3605324e-06 -5.6148346e-06) to (7.6800362 7.6781178 7.6781181) with tilt (4.0334719e-13 5.8704565e-08 -1.8269527e-12) triclinic box = (-5.613319e-06 -5.3618716e-06 -5.6148346e-06) to (7.6800362 7.6800359 7.6781181) with tilt (4.0334719e-13 5.8704565e-08 -1.8269527e-12) triclinic box = (-5.613319e-06 -5.3618716e-06 -5.6162372e-06) to (7.6800362 7.6800359 7.6800362) with tilt (4.0334719e-13 5.8704565e-08 -1.8269527e-12) triclinic box = (-5.613319e-06 -5.3618716e-06 -5.6162372e-06) to (7.6800362 7.6800359 7.6800362) with tilt (4.0344795e-13 5.8704565e-08 -1.8269527e-12) triclinic box = (-5.613319e-06 -5.3618716e-06 -5.6162372e-06) to (7.6800362 7.6800359 7.6800362) with tilt (4.0344795e-13 5.871923e-08 -1.8269527e-12) triclinic box = (-5.613319e-06 -5.3618716e-06 -5.6162372e-06) to (7.6800362 7.6800359 7.6800362) with tilt (4.0344795e-13 5.871923e-08 -1.8274091e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18010715 estimated absolute RMS force accuracy = 1.5403625e-05 estimated relative force accuracy = 1.0697226e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.020827208 -11.758385 253306.43 176154.48 253406.62 -0.018451749 5673.1767 0.01637615 -11.758385 253306.43 176154.48 253406.62 -0.018451749 5673.1767 0.01637615 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.614721e-06 -5.3618716e-06 -5.6162372e-06) to (7.6819543 7.6800359 7.6800362) with tilt (4.0344795e-13 5.871923e-08 -1.8274091e-12) triclinic box = (-5.614721e-06 -5.3632107e-06 -5.6162372e-06) to (7.6819543 7.681954 7.6800362) with tilt (4.0344795e-13 5.871923e-08 -1.8274091e-12) triclinic box = (-5.614721e-06 -5.3632107e-06 -5.6176399e-06) to (7.6819543 7.681954 7.6819543) with tilt (4.0344795e-13 5.871923e-08 -1.8274091e-12) triclinic box = (-5.614721e-06 -5.3632107e-06 -5.6176399e-06) to (7.6819543 7.681954 7.6819543) with tilt (4.0354871e-13 5.871923e-08 -1.8274091e-12) triclinic box = (-5.614721e-06 -5.3632107e-06 -5.6176399e-06) to (7.6819543 7.681954 7.6819543) with tilt (4.0354871e-13 5.8733895e-08 -1.8274091e-12) triclinic box = (-5.614721e-06 -5.3632107e-06 -5.6176399e-06) to (7.6819543 7.681954 7.6819543) with tilt (4.0354871e-13 5.8733895e-08 -1.8278655e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18010455 estimated absolute RMS force accuracy = 1.5402898e-05 estimated relative force accuracy = 1.069672e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.026168286 -11.75711 252647.59 175632.35 252748.18 -0.017270025 5695.796 0.0068216772 -11.75711 252647.59 175632.35 252748.18 -0.017270025 5695.796 0.0068216772 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6161229e-06 -5.3632107e-06 -5.6176399e-06) to (7.6838723 7.681954 7.6819543) with tilt (4.0354871e-13 5.8733895e-08 -1.8278655e-12) triclinic box = (-5.6161229e-06 -5.3645498e-06 -5.6176399e-06) to (7.6838723 7.6838721 7.6819543) with tilt (4.0354871e-13 5.8733895e-08 -1.8278655e-12) triclinic box = (-5.6161229e-06 -5.3645498e-06 -5.6190425e-06) to (7.6838723 7.6838721 7.6838724) with tilt (4.0354871e-13 5.8733895e-08 -1.8278655e-12) triclinic box = (-5.6161229e-06 -5.3645498e-06 -5.6190425e-06) to (7.6838723 7.6838721 7.6838724) with tilt (4.0364947e-13 5.8733895e-08 -1.8278655e-12) triclinic box = (-5.6161229e-06 -5.3645498e-06 -5.6190425e-06) to (7.6838723 7.6838721 7.6838724) with tilt (4.0364947e-13 5.874856e-08 -1.8278655e-12) triclinic box = (-5.6161229e-06 -5.3645498e-06 -5.6190425e-06) to (7.6838723 7.6838721 7.6838724) with tilt (4.0364947e-13 5.874856e-08 -1.8283219e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18010196 estimated absolute RMS force accuracy = 1.5402171e-05 estimated relative force accuracy = 1.0696216e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.03149694 -11.755824 251993.83 175112.77 252094.1 -0.0069237492 5717.3204 0.013811251 -11.755824 251993.83 175112.77 252094.1 -0.0069237492 5717.3204 0.013811251 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6175248e-06 -5.3645498e-06 -5.6190425e-06) to (7.6857904 7.6838721 7.6838724) with tilt (4.0364947e-13 5.874856e-08 -1.8283219e-12) triclinic box = (-5.6175248e-06 -5.3658889e-06 -5.6190425e-06) to (7.6857904 7.6857902 7.6838724) with tilt (4.0364947e-13 5.874856e-08 -1.8283219e-12) triclinic box = (-5.6175248e-06 -5.3658889e-06 -5.6204452e-06) to (7.6857904 7.6857902 7.6857904) with tilt (4.0364947e-13 5.874856e-08 -1.8283219e-12) triclinic box = (-5.6175248e-06 -5.3658889e-06 -5.6204452e-06) to (7.6857904 7.6857902 7.6857904) with tilt (4.0375023e-13 5.874856e-08 -1.8283219e-12) triclinic box = (-5.6175248e-06 -5.3658889e-06 -5.6204452e-06) to (7.6857904 7.6857902 7.6857904) with tilt (4.0375023e-13 5.8763225e-08 -1.8283219e-12) triclinic box = (-5.6175248e-06 -5.3658889e-06 -5.6204452e-06) to (7.6857904 7.6857902 7.6857904) with tilt (4.0375023e-13 5.8763225e-08 -1.8287783e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18009936 estimated absolute RMS force accuracy = 1.5401445e-05 estimated relative force accuracy = 1.0695712e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.036814061 -11.754538 251340.26 174594.01 251440.18 -0.018383373 5738.1693 0.021328962 -11.754538 251340.26 174594.01 251440.18 -0.018383373 5738.1693 0.021328962 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19360 ave 19360 max 19360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19360 Ave neighs/atom = 968 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6189267e-06 -5.3658889e-06 -5.6204452e-06) to (7.6877085 7.6857902 7.6857904) with tilt (4.0375023e-13 5.8763225e-08 -1.8287783e-12) triclinic box = (-5.6189267e-06 -5.3672281e-06 -5.6204452e-06) to (7.6877085 7.6877083 7.6857904) with tilt (4.0375023e-13 5.8763225e-08 -1.8287783e-12) triclinic box = (-5.6189267e-06 -5.3672281e-06 -5.6218478e-06) to (7.6877085 7.6877083 7.6877085) with tilt (4.0375023e-13 5.8763225e-08 -1.8287783e-12) triclinic box = (-5.6189267e-06 -5.3672281e-06 -5.6218478e-06) to (7.6877085 7.6877083 7.6877085) with tilt (4.03851e-13 5.8763225e-08 -1.8287783e-12) triclinic box = (-5.6189267e-06 -5.3672281e-06 -5.6218478e-06) to (7.6877085 7.6877083 7.6877085) with tilt (4.03851e-13 5.877789e-08 -1.8287783e-12) triclinic box = (-5.6189267e-06 -5.3672281e-06 -5.6218478e-06) to (7.6877085 7.6877083 7.6877085) with tilt (4.03851e-13 5.877789e-08 -1.8292347e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18009676 estimated absolute RMS force accuracy = 1.540072e-05 estimated relative force accuracy = 1.0695208e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.042113186 -11.753252 250687.83 174076.45 250787.52 -0.0057685951 5759.2318 0.017728633 -11.753252 250687.83 174076.45 250787.52 -0.0057685951 5759.2318 0.017728633 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19360 ave 19360 max 19360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19360 Ave neighs/atom = 968 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6203287e-06 -5.3672281e-06 -5.6218478e-06) to (7.6896266 7.6877083 7.6877085) with tilt (4.03851e-13 5.877789e-08 -1.8292347e-12) triclinic box = (-5.6203287e-06 -5.3685672e-06 -5.6218478e-06) to (7.6896266 7.6896264 7.6877085) with tilt (4.03851e-13 5.877789e-08 -1.8292347e-12) triclinic box = (-5.6203287e-06 -5.3685672e-06 -5.6232505e-06) to (7.6896266 7.6896264 7.6896266) with tilt (4.03851e-13 5.877789e-08 -1.8292347e-12) triclinic box = (-5.6203287e-06 -5.3685672e-06 -5.6232505e-06) to (7.6896266 7.6896264 7.6896266) with tilt (4.0395176e-13 5.877789e-08 -1.8292347e-12) triclinic box = (-5.6203287e-06 -5.3685672e-06 -5.6232505e-06) to (7.6896266 7.6896264 7.6896266) with tilt (4.0395176e-13 5.8792555e-08 -1.8292347e-12) triclinic box = (-5.6203287e-06 -5.3685672e-06 -5.6232505e-06) to (7.6896266 7.6896264 7.6896266) with tilt (4.0395176e-13 5.8792555e-08 -1.8296911e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18009416 estimated absolute RMS force accuracy = 1.5399995e-05 estimated relative force accuracy = 1.0694705e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.047399484 -11.751968 250037.12 173559.71 250136.66 -0.015562844 5780.0159 0.012785683 -11.751968 250037.12 173559.71 250136.66 -0.015562844 5780.0159 0.012785683 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 967.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6217306e-06 -5.3685672e-06 -5.6232505e-06) to (7.6915447 7.6896264 7.6896266) with tilt (4.0395176e-13 5.8792555e-08 -1.8296911e-12) triclinic box = (-5.6217306e-06 -5.3699063e-06 -5.6232505e-06) to (7.6915447 7.6915445 7.6896266) with tilt (4.0395176e-13 5.8792555e-08 -1.8296911e-12) triclinic box = (-5.6217306e-06 -5.3699063e-06 -5.6246532e-06) to (7.6915447 7.6915445 7.6915447) with tilt (4.0395176e-13 5.8792555e-08 -1.8296911e-12) triclinic box = (-5.6217306e-06 -5.3699063e-06 -5.6246532e-06) to (7.6915447 7.6915445 7.6915447) with tilt (4.0405252e-13 5.8792555e-08 -1.8296911e-12) triclinic box = (-5.6217306e-06 -5.3699063e-06 -5.6246532e-06) to (7.6915447 7.6915445 7.6915447) with tilt (4.0405252e-13 5.8807221e-08 -1.8296911e-12) triclinic box = (-5.6217306e-06 -5.3699063e-06 -5.6246532e-06) to (7.6915447 7.6915445 7.6915447) with tilt (4.0405252e-13 5.8807221e-08 -1.8301475e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18009157 estimated absolute RMS force accuracy = 1.5399271e-05 estimated relative force accuracy = 1.0694202e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.052676535 -11.750678 249388.13 173044.66 249487.26 -0.025077526 5801.038 0.014134018 -11.750678 249388.13 173044.66 249487.26 -0.025077526 5801.038 0.014134018 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6231325e-06 -5.3699063e-06 -5.6246532e-06) to (7.6934628 7.6915445 7.6915447) with tilt (4.0405252e-13 5.8807221e-08 -1.8301475e-12) triclinic box = (-5.6231325e-06 -5.3712455e-06 -5.6246532e-06) to (7.6934628 7.6934626 7.6915447) with tilt (4.0405252e-13 5.8807221e-08 -1.8301475e-12) triclinic box = (-5.6231325e-06 -5.3712455e-06 -5.6260558e-06) to (7.6934628 7.6934626 7.6934628) with tilt (4.0405252e-13 5.8807221e-08 -1.8301475e-12) triclinic box = (-5.6231325e-06 -5.3712455e-06 -5.6260558e-06) to (7.6934628 7.6934626 7.6934628) with tilt (4.0415328e-13 5.8807221e-08 -1.8301475e-12) triclinic box = (-5.6231325e-06 -5.3712455e-06 -5.6260558e-06) to (7.6934628 7.6934626 7.6934628) with tilt (4.0415328e-13 5.8821886e-08 -1.8301475e-12) triclinic box = (-5.6231325e-06 -5.3712455e-06 -5.6260558e-06) to (7.6934628 7.6934626 7.6934628) with tilt (4.0415328e-13 5.8821886e-08 -1.8306039e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18008897 estimated absolute RMS force accuracy = 1.5398548e-05 estimated relative force accuracy = 1.06937e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.057930103 -11.749387 248739.63 172530.4 248838.88 -0.016601091 5821.5306 0.0066486428 -11.749387 248739.63 172530.4 248838.88 -0.016601091 5821.5306 0.0066486428 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6245345e-06 -5.3712455e-06 -5.6260558e-06) to (7.6953809 7.6934626 7.6934628) with tilt (4.0415328e-13 5.8821886e-08 -1.8306039e-12) triclinic box = (-5.6245345e-06 -5.3725846e-06 -5.6260558e-06) to (7.6953809 7.6953806 7.6934628) with tilt (4.0415328e-13 5.8821886e-08 -1.8306039e-12) triclinic box = (-5.6245345e-06 -5.3725846e-06 -5.6274585e-06) to (7.6953809 7.6953806 7.6953809) with tilt (4.0415328e-13 5.8821886e-08 -1.8306039e-12) triclinic box = (-5.6245345e-06 -5.3725846e-06 -5.6274585e-06) to (7.6953809 7.6953806 7.6953809) with tilt (4.0425404e-13 5.8821886e-08 -1.8306039e-12) triclinic box = (-5.6245345e-06 -5.3725846e-06 -5.6274585e-06) to (7.6953809 7.6953806 7.6953809) with tilt (4.0425404e-13 5.8836551e-08 -1.8306039e-12) triclinic box = (-5.6245345e-06 -5.3725846e-06 -5.6274585e-06) to (7.6953809 7.6953806 7.6953809) with tilt (4.0425404e-13 5.8836551e-08 -1.8310603e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18008637 estimated absolute RMS force accuracy = 1.5397826e-05 estimated relative force accuracy = 1.0693198e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.063173759 -11.748096 248093.37 172017.21 248192.17 -0.020134497 5842.2163 0.016585488 -11.748096 248093.37 172017.21 248192.17 -0.020134497 5842.2163 0.016585488 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6259364e-06 -5.3725846e-06 -5.6274585e-06) to (7.697299 7.6953806 7.6953809) with tilt (4.0425404e-13 5.8836551e-08 -1.8310603e-12) triclinic box = (-5.6259364e-06 -5.3739237e-06 -5.6274585e-06) to (7.697299 7.6972987 7.6953809) with tilt (4.0425404e-13 5.8836551e-08 -1.8310603e-12) triclinic box = (-5.6259364e-06 -5.3739237e-06 -5.6288611e-06) to (7.697299 7.6972987 7.697299) with tilt (4.0425404e-13 5.8836551e-08 -1.8310603e-12) triclinic box = (-5.6259364e-06 -5.3739237e-06 -5.6288611e-06) to (7.697299 7.6972987 7.697299) with tilt (4.043548e-13 5.8836551e-08 -1.8310603e-12) triclinic box = (-5.6259364e-06 -5.3739237e-06 -5.6288611e-06) to (7.697299 7.6972987 7.697299) with tilt (4.043548e-13 5.8851216e-08 -1.8310603e-12) triclinic box = (-5.6259364e-06 -5.3739237e-06 -5.6288611e-06) to (7.697299 7.6972987 7.697299) with tilt (4.043548e-13 5.8851216e-08 -1.8315167e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18008378 estimated absolute RMS force accuracy = 1.5397104e-05 estimated relative force accuracy = 1.0692697e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.068406324 -11.746807 247448.18 171505.31 247546.95 -0.022895456 5862.7 0.024859199 -11.746807 247448.18 171505.31 247546.95 -0.022895456 5862.7 0.024859199 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6273383e-06 -5.3739237e-06 -5.6288611e-06) to (7.6992171 7.6972987 7.697299) with tilt (4.043548e-13 5.8851216e-08 -1.8315167e-12) triclinic box = (-5.6273383e-06 -5.3752628e-06 -5.6288611e-06) to (7.6992171 7.6992168 7.697299) with tilt (4.043548e-13 5.8851216e-08 -1.8315167e-12) triclinic box = (-5.6273383e-06 -5.3752628e-06 -5.6302638e-06) to (7.6992171 7.6992168 7.6992171) with tilt (4.043548e-13 5.8851216e-08 -1.8315167e-12) triclinic box = (-5.6273383e-06 -5.3752628e-06 -5.6302638e-06) to (7.6992171 7.6992168 7.6992171) with tilt (4.0445556e-13 5.8851216e-08 -1.8315167e-12) triclinic box = (-5.6273383e-06 -5.3752628e-06 -5.6302638e-06) to (7.6992171 7.6992168 7.6992171) with tilt (4.0445556e-13 5.8865881e-08 -1.8315167e-12) triclinic box = (-5.6273383e-06 -5.3752628e-06 -5.6302638e-06) to (7.6992171 7.6992168 7.6992171) with tilt (4.0445556e-13 5.8865881e-08 -1.8319731e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18008119 estimated absolute RMS force accuracy = 1.5396383e-05 estimated relative force accuracy = 1.0692196e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.073621607 -11.745502 246805.17 170995.55 246903.43 -0.012800397 5883.2044 0.014742627 -11.745502 246805.17 170995.55 246903.43 -0.012800397 5883.2044 0.014742627 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6287402e-06 -5.3752628e-06 -5.6302638e-06) to (7.7011352 7.6992168 7.6992171) with tilt (4.0445556e-13 5.8865881e-08 -1.8319731e-12) triclinic box = (-5.6287402e-06 -5.376602e-06 -5.6302638e-06) to (7.7011352 7.7011349 7.6992171) with tilt (4.0445556e-13 5.8865881e-08 -1.8319731e-12) triclinic box = (-5.6287402e-06 -5.376602e-06 -5.6316664e-06) to (7.7011352 7.7011349 7.7011352) with tilt (4.0445556e-13 5.8865881e-08 -1.8319731e-12) triclinic box = (-5.6287402e-06 -5.376602e-06 -5.6316664e-06) to (7.7011352 7.7011349 7.7011352) with tilt (4.0455632e-13 5.8865881e-08 -1.8319731e-12) triclinic box = (-5.6287402e-06 -5.376602e-06 -5.6316664e-06) to (7.7011352 7.7011349 7.7011352) with tilt (4.0455632e-13 5.8880546e-08 -1.8319731e-12) triclinic box = (-5.6287402e-06 -5.376602e-06 -5.6316664e-06) to (7.7011352 7.7011349 7.7011352) with tilt (4.0455632e-13 5.8880546e-08 -1.8324295e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18007859 estimated absolute RMS force accuracy = 1.5395662e-05 estimated relative force accuracy = 1.0691696e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.078820718 -11.744211 246162.66 170486.25 246260.83 -0.012698347 5903.6794 0.023241419 -11.744211 246162.66 170486.25 246260.83 -0.012698347 5903.6794 0.023241419 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6301422e-06 -5.376602e-06 -5.6316664e-06) to (7.7030533 7.7011349 7.7011352) with tilt (4.0455632e-13 5.8880546e-08 -1.8324295e-12) triclinic box = (-5.6301422e-06 -5.3779411e-06 -5.6316664e-06) to (7.7030533 7.703053 7.7011352) with tilt (4.0455632e-13 5.8880546e-08 -1.8324295e-12) triclinic box = (-5.6301422e-06 -5.3779411e-06 -5.6330691e-06) to (7.7030533 7.703053 7.7030533) with tilt (4.0455632e-13 5.8880546e-08 -1.8324295e-12) triclinic box = (-5.6301422e-06 -5.3779411e-06 -5.6330691e-06) to (7.7030533 7.703053 7.7030533) with tilt (4.0465709e-13 5.8880546e-08 -1.8324295e-12) triclinic box = (-5.6301422e-06 -5.3779411e-06 -5.6330691e-06) to (7.7030533 7.703053 7.7030533) with tilt (4.0465709e-13 5.8895211e-08 -1.8324295e-12) triclinic box = (-5.6301422e-06 -5.3779411e-06 -5.6330691e-06) to (7.7030533 7.703053 7.7030533) with tilt (4.0465709e-13 5.8895211e-08 -1.8328859e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.180076 estimated absolute RMS force accuracy = 1.5394942e-05 estimated relative force accuracy = 1.0691196e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.084013509 -11.742911 245522.36 169978.68 245620.28 -0.018623346 5923.9944 0.020177361 -11.742911 245522.36 169978.68 245620.28 -0.018623346 5923.9944 0.020177361 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6315441e-06 -5.3779411e-06 -5.6330691e-06) to (7.7049713 7.703053 7.7030533) with tilt (4.0465709e-13 5.8895211e-08 -1.8328859e-12) triclinic box = (-5.6315441e-06 -5.3792802e-06 -5.6330691e-06) to (7.7049713 7.7049711 7.7030533) with tilt (4.0465709e-13 5.8895211e-08 -1.8328859e-12) triclinic box = (-5.6315441e-06 -5.3792802e-06 -5.6344718e-06) to (7.7049713 7.7049711 7.7049714) with tilt (4.0465709e-13 5.8895211e-08 -1.8328859e-12) triclinic box = (-5.6315441e-06 -5.3792802e-06 -5.6344718e-06) to (7.7049713 7.7049711 7.7049714) with tilt (4.0475785e-13 5.8895211e-08 -1.8328859e-12) triclinic box = (-5.6315441e-06 -5.3792802e-06 -5.6344718e-06) to (7.7049713 7.7049711 7.7049714) with tilt (4.0475785e-13 5.8909877e-08 -1.8328859e-12) triclinic box = (-5.6315441e-06 -5.3792802e-06 -5.6344718e-06) to (7.7049713 7.7049711 7.7049714) with tilt (4.0475785e-13 5.8909877e-08 -1.8333423e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18007341 estimated absolute RMS force accuracy = 1.5394223e-05 estimated relative force accuracy = 1.0690696e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.089183355 -11.741607 244883.26 169472.21 244981.02 -0.020733429 5944.2958 0.022237714 -11.741607 244883.26 169472.21 244981.02 -0.020733429 5944.2958 0.022237714 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.632946e-06 -5.3792802e-06 -5.6344718e-06) to (7.7068894 7.7049711 7.7049714) with tilt (4.0475785e-13 5.8909877e-08 -1.8333423e-12) triclinic box = (-5.632946e-06 -5.3806194e-06 -5.6344718e-06) to (7.7068894 7.7068892 7.7049714) with tilt (4.0475785e-13 5.8909877e-08 -1.8333423e-12) triclinic box = (-5.632946e-06 -5.3806194e-06 -5.6358744e-06) to (7.7068894 7.7068892 7.7068894) with tilt (4.0475785e-13 5.8909877e-08 -1.8333423e-12) triclinic box = (-5.632946e-06 -5.3806194e-06 -5.6358744e-06) to (7.7068894 7.7068892 7.7068894) with tilt (4.0485861e-13 5.8909877e-08 -1.8333423e-12) triclinic box = (-5.632946e-06 -5.3806194e-06 -5.6358744e-06) to (7.7068894 7.7068892 7.7068894) with tilt (4.0485861e-13 5.8924542e-08 -1.8333423e-12) triclinic box = (-5.632946e-06 -5.3806194e-06 -5.6358744e-06) to (7.7068894 7.7068892 7.7068894) with tilt (4.0485861e-13 5.8924542e-08 -1.8337987e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18007081 estimated absolute RMS force accuracy = 1.5393505e-05 estimated relative force accuracy = 1.0690197e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.09434633 -11.740307 244245.41 168966.7 244343.02 -0.016673022 5964.5535 0.023139744 -11.740307 244245.41 168966.7 244343.02 -0.016673022 5964.5535 0.023139744 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6343479e-06 -5.3806194e-06 -5.6358744e-06) to (7.7088075 7.7068892 7.7068894) with tilt (4.0485861e-13 5.8924542e-08 -1.8337987e-12) triclinic box = (-5.6343479e-06 -5.3819585e-06 -5.6358744e-06) to (7.7088075 7.7088073 7.7068894) with tilt (4.0485861e-13 5.8924542e-08 -1.8337987e-12) triclinic box = (-5.6343479e-06 -5.3819585e-06 -5.6372771e-06) to (7.7088075 7.7088073 7.7088075) with tilt (4.0485861e-13 5.8924542e-08 -1.8337987e-12) triclinic box = (-5.6343479e-06 -5.3819585e-06 -5.6372771e-06) to (7.7088075 7.7088073 7.7088075) with tilt (4.0495937e-13 5.8924542e-08 -1.8337987e-12) triclinic box = (-5.6343479e-06 -5.3819585e-06 -5.6372771e-06) to (7.7088075 7.7088073 7.7088075) with tilt (4.0495937e-13 5.8939207e-08 -1.8337987e-12) triclinic box = (-5.6343479e-06 -5.3819585e-06 -5.6372771e-06) to (7.7088075 7.7088073 7.7088075) with tilt (4.0495937e-13 5.8939207e-08 -1.8342551e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006822 estimated absolute RMS force accuracy = 1.5392787e-05 estimated relative force accuracy = 1.0689699e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.099489946 -11.739002 243609.44 168462.72 243706.67 -0.010786535 5984.5358 0.015687497 -11.739002 243609.44 168462.72 243706.67 -0.010786535 5984.5358 0.015687497 Loop time of 5.41e-07 on 1 procs for 0 steps with 20 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.6357499e-06 -5.3819585e-06 -5.6372771e-06) to (7.7107256 7.7088073 7.7088075) with tilt (4.0495937e-13 5.8939207e-08 -1.8342551e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6372771e-06) to (7.7107256 7.7107254 7.7088075) with tilt (4.0495937e-13 5.8939207e-08 -1.8342551e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0495937e-13 5.8939207e-08 -1.8342551e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8939207e-08 -1.8342551e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8953872e-08 -1.8342551e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8953872e-08 -1.8347115e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006563 estimated absolute RMS force accuracy = 1.539207e-05 estimated relative force accuracy = 1.0689201e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3736 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0.10461992 -11.737695 242974.62 167959.9 243071.8 -0.019361543 6004.6825 0.02125149 -11.737695 242974.62 167959.9 243071.8 -0.019361543 6004.6825 0.02125149 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 218002.10464637159021 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8953872e-08 -1.8347115e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8953872e-08 -1.8347115e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8953872e-08 -1.8347115e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8953872e-08 -1.8347115e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8953872e-08 -1.8347115e-12) triclinic box = (-5.6357499e-06 -5.3832976e-06 -5.6386797e-06) to (7.7107256 7.7107254 7.7107256) with tilt (4.0506013e-13 5.8953872e-08 -1.8347115e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006563 estimated absolute RMS force accuracy = 1.539207e-05 estimated relative force accuracy = 1.0689201e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3736 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3736 0 -11.737695 242974.62 167959.9 243071.8 -0.019361543 6004.6825 0.02125149 -11.737695 242974.62 167959.9 243071.8 -0.019361543 6004.6825 0.02125149 3738 0 -11.737696 242974.57 167959.84 243071.74 -0.022609083 6004.6842 0.022129189 -11.737696 242974.57 167959.84 243071.74 -0.022609083 6004.6842 0.022129189 Loop time of 0.0235318 on 1 procs for 2 steps with 20 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7376953423265 -11.7376955441499 -11.7376955441499 Force two-norm initial, final = 109.4668 109.46678 Force max component initial, final = 69.548637 69.548625 Final line search alpha, max atom move = 1.0969871e-11 7.6293945e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020238 | 0.020238 | 0.020238 | 0.0 | 86.00 Bond | 9.068e-06 | 9.068e-06 | 9.068e-06 | 0.0 | 0.04 Kspace | 0.00016473 | 0.00016473 | 0.00016473 | 0.0 | 0.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001316 | 0.001316 | 0.001316 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.711e-06 | 5.711e-06 | 5.711e-06 | 0.0 | 0.02 Other | | 0.001798 | | | 7.64 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006563 estimated absolute RMS force accuracy = 1.539207e-05 estimated relative force accuracy = 1.0689201e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3738 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3738 0.10462042 -11.737696 242965.26 167959.84 243059.28 -0.021605095 6004.7325 0.021219271 -11.737696 242965.26 167959.84 243059.28 -0.021605095 6004.7325 0.021219271 3779 0.0017616533 -11.738022 246940.03 168928.53 247030.38 -0.049770825 5572.9113 0.056249619 -11.738022 246940.03 168928.53 247030.38 -0.049770825 5572.9113 0.056249619 Loop time of 0.0296189 on 1 procs for 41 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.73769554415 -11.7380211414116 -11.7380216485286 Force two-norm initial, final = 0.44996605 0.0071829679 Force max component initial, final = 0.10462042 0.0017616533 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027437 | 0.027437 | 0.027437 | 0.0 | 92.63 Bond | 1.0759e-05 | 1.0759e-05 | 1.0759e-05 | 0.0 | 0.04 Kspace | 0.00022519 | 0.00022519 | 0.00022519 | 0.0 | 0.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 6.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001638 | | | 0.55 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 92 =========================== Changing box ... triclinic box = (-5.7011894e-06 -5.4483404e-06 -5.7328049e-06) to (7.6721721 7.7107254 7.7107257) with tilt (3.9084214e-13 6.3604556e-08 -1.8189569e-12) triclinic box = (-5.7011894e-06 -5.4210987e-06 -5.7328049e-06) to (7.6721721 7.6721718 7.7107257) with tilt (3.9084214e-13 6.3604556e-08 -1.8189569e-12) triclinic box = (-5.7011894e-06 -5.4210987e-06 -5.7041408e-06) to (7.6721721 7.6721718 7.6721721) with tilt (3.9084214e-13 6.3604556e-08 -1.8189569e-12) triclinic box = (-5.7011894e-06 -5.4210987e-06 -5.7041408e-06) to (7.6721721 7.6721718 7.6721721) with tilt (3.8888793e-13 6.3604556e-08 -1.8189569e-12) triclinic box = (-5.7011894e-06 -5.4210987e-06 -5.7041408e-06) to (7.6721721 7.6721718 7.6721721) with tilt (3.8888793e-13 6.3286533e-08 -1.8189569e-12) triclinic box = (-5.7011894e-06 -5.4210987e-06 -5.7041408e-06) to (7.6721721 7.6721718 7.6721721) with tilt (3.8888793e-13 6.3286533e-08 -1.8098621e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18011782 estimated absolute RMS force accuracy = 1.5406614e-05 estimated relative force accuracy = 1.0699301e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.11226295 -11.763295 260151.04 179299.1 260244.96 -0.032736924 5146.997 0.047444948 -11.763295 260151.04 179299.1 260244.96 -0.032736924 5146.997 0.047444948 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19396 ave 19396 max 19396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19396 Ave neighs/atom = 969.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7026219e-06 -5.4210987e-06 -5.7041408e-06) to (7.6740998 7.6721718 7.6721721) with tilt (3.8888793e-13 6.3286533e-08 -1.8098621e-12) triclinic box = (-5.7026219e-06 -5.4224607e-06 -5.7041408e-06) to (7.6740998 7.6740995 7.6721721) with tilt (3.8888793e-13 6.3286533e-08 -1.8098621e-12) triclinic box = (-5.7026219e-06 -5.4224607e-06 -5.705574e-06) to (7.6740998 7.6740995 7.6740998) with tilt (3.8888793e-13 6.3286533e-08 -1.8098621e-12) triclinic box = (-5.7026219e-06 -5.4224607e-06 -5.705574e-06) to (7.6740998 7.6740995 7.6740998) with tilt (3.8898564e-13 6.3286533e-08 -1.8098621e-12) triclinic box = (-5.7026219e-06 -5.4224607e-06 -5.705574e-06) to (7.6740998 7.6740995 7.6740998) with tilt (3.8898564e-13 6.3302434e-08 -1.8098621e-12) triclinic box = (-5.7026219e-06 -5.4224607e-06 -5.705574e-06) to (7.6740998 7.6740995 7.6740998) with tilt (3.8898564e-13 6.3302434e-08 -1.8103168e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1801152 estimated absolute RMS force accuracy = 1.540588e-05 estimated relative force accuracy = 1.0698792e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.10657062 -11.762045 259476.04 178769.2 259569.76 -0.05267641 5169.3954 0.045618094 -11.762045 259476.04 178769.2 259569.76 -0.05267641 5169.3954 0.045618094 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19388 ave 19388 max 19388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19388 Ave neighs/atom = 969.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7040543e-06 -5.4224607e-06 -5.705574e-06) to (7.6760275 7.6740995 7.6740998) with tilt (3.8898564e-13 6.3302434e-08 -1.8103168e-12) triclinic box = (-5.7040543e-06 -5.4238228e-06 -5.705574e-06) to (7.6760275 7.6760272 7.6740998) with tilt (3.8898564e-13 6.3302434e-08 -1.8103168e-12) triclinic box = (-5.7040543e-06 -5.4238228e-06 -5.7070072e-06) to (7.6760275 7.6760272 7.6760275) with tilt (3.8898564e-13 6.3302434e-08 -1.8103168e-12) triclinic box = (-5.7040543e-06 -5.4238228e-06 -5.7070072e-06) to (7.6760275 7.6760272 7.6760275) with tilt (3.8908335e-13 6.3302434e-08 -1.8103168e-12) triclinic box = (-5.7040543e-06 -5.4238228e-06 -5.7070072e-06) to (7.6760275 7.6760272 7.6760275) with tilt (3.8908335e-13 6.3318336e-08 -1.8103168e-12) triclinic box = (-5.7040543e-06 -5.4238228e-06 -5.7070072e-06) to (7.6760275 7.6760272 7.6760275) with tilt (3.8908335e-13 6.3318336e-08 -1.8107716e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18011259 estimated absolute RMS force accuracy = 1.5405147e-05 estimated relative force accuracy = 1.0698283e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.10089667 -11.760794 258802.56 178239.75 258896.14 -0.042823586 5191.2263 0.045501741 -11.760794 258802.56 178239.75 258896.14 -0.042823586 5191.2263 0.045501741 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7054868e-06 -5.4238228e-06 -5.7070072e-06) to (7.6779551 7.6760272 7.6760275) with tilt (3.8908335e-13 6.3318336e-08 -1.8107716e-12) triclinic box = (-5.7054868e-06 -5.4251849e-06 -5.7070072e-06) to (7.6779551 7.6779549 7.6760275) with tilt (3.8908335e-13 6.3318336e-08 -1.8107716e-12) triclinic box = (-5.7054868e-06 -5.4251849e-06 -5.7084404e-06) to (7.6779551 7.6779549 7.6779551) with tilt (3.8908335e-13 6.3318336e-08 -1.8107716e-12) triclinic box = (-5.7054868e-06 -5.4251849e-06 -5.7084404e-06) to (7.6779551 7.6779549 7.6779551) with tilt (3.8918106e-13 6.3318336e-08 -1.8107716e-12) triclinic box = (-5.7054868e-06 -5.4251849e-06 -5.7084404e-06) to (7.6779551 7.6779549 7.6779551) with tilt (3.8918106e-13 6.3334237e-08 -1.8107716e-12) triclinic box = (-5.7054868e-06 -5.4251849e-06 -5.7084404e-06) to (7.6779551 7.6779549 7.6779551) with tilt (3.8918106e-13 6.3334237e-08 -1.8112263e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18010998 estimated absolute RMS force accuracy = 1.5404415e-05 estimated relative force accuracy = 1.0697774e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.095232452 -11.759548 258131.53 177711.35 258224.72 -0.039658336 5212.427 0.038656489 -11.759548 258131.53 177711.35 258224.72 -0.039658336 5212.427 0.038656489 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7069192e-06 -5.4251849e-06 -5.7084404e-06) to (7.6798828 7.6779549 7.6779551) with tilt (3.8918106e-13 6.3334237e-08 -1.8112263e-12) triclinic box = (-5.7069192e-06 -5.426547e-06 -5.7084404e-06) to (7.6798828 7.6798825 7.6779551) with tilt (3.8918106e-13 6.3334237e-08 -1.8112263e-12) triclinic box = (-5.7069192e-06 -5.426547e-06 -5.7098736e-06) to (7.6798828 7.6798825 7.6798828) with tilt (3.8918106e-13 6.3334237e-08 -1.8112263e-12) triclinic box = (-5.7069192e-06 -5.426547e-06 -5.7098736e-06) to (7.6798828 7.6798825 7.6798828) with tilt (3.8927877e-13 6.3334237e-08 -1.8112263e-12) triclinic box = (-5.7069192e-06 -5.426547e-06 -5.7098736e-06) to (7.6798828 7.6798825 7.6798828) with tilt (3.8927877e-13 6.3350138e-08 -1.8112263e-12) triclinic box = (-5.7069192e-06 -5.426547e-06 -5.7098736e-06) to (7.6798828 7.6798825 7.6798828) with tilt (3.8927877e-13 6.3350138e-08 -1.811681e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18010736 estimated absolute RMS force accuracy = 1.5403683e-05 estimated relative force accuracy = 1.0697266e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.089584629 -11.758296 257462.12 177185.17 257555.36 -0.051205132 5233.4075 0.044629883 -11.758296 257462.12 177185.17 257555.36 -0.051205132 5233.4075 0.044629883 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7083517e-06 -5.426547e-06 -5.7098736e-06) to (7.6818105 7.6798825 7.6798828) with tilt (3.8927877e-13 6.3350138e-08 -1.811681e-12) triclinic box = (-5.7083517e-06 -5.4279091e-06 -5.7098736e-06) to (7.6818105 7.6818102 7.6798828) with tilt (3.8927877e-13 6.3350138e-08 -1.811681e-12) triclinic box = (-5.7083517e-06 -5.4279091e-06 -5.7113068e-06) to (7.6818105 7.6818102 7.6818105) with tilt (3.8927877e-13 6.3350138e-08 -1.811681e-12) triclinic box = (-5.7083517e-06 -5.4279091e-06 -5.7113068e-06) to (7.6818105 7.6818102 7.6818105) with tilt (3.8937648e-13 6.3350138e-08 -1.811681e-12) triclinic box = (-5.7083517e-06 -5.4279091e-06 -5.7113068e-06) to (7.6818105 7.6818102 7.6818105) with tilt (3.8937648e-13 6.3366039e-08 -1.811681e-12) triclinic box = (-5.7083517e-06 -5.4279091e-06 -5.7113068e-06) to (7.6818105 7.6818102 7.6818105) with tilt (3.8937648e-13 6.3366039e-08 -1.8121358e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18010475 estimated absolute RMS force accuracy = 1.5402952e-05 estimated relative force accuracy = 1.0696758e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.083955362 -11.757038 256792.96 176659.63 256885.71 -0.046690188 5255.1189 0.044900421 -11.757038 256792.96 176659.63 256885.71 -0.046690188 5255.1189 0.044900421 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7097842e-06 -5.4279091e-06 -5.7113068e-06) to (7.6837382 7.6818102 7.6818105) with tilt (3.8937648e-13 6.3366039e-08 -1.8121358e-12) triclinic box = (-5.7097842e-06 -5.4292712e-06 -5.7113068e-06) to (7.6837382 7.6837379 7.6818105) with tilt (3.8937648e-13 6.3366039e-08 -1.8121358e-12) triclinic box = (-5.7097842e-06 -5.4292712e-06 -5.71274e-06) to (7.6837382 7.6837379 7.6837382) with tilt (3.8937648e-13 6.3366039e-08 -1.8121358e-12) triclinic box = (-5.7097842e-06 -5.4292712e-06 -5.71274e-06) to (7.6837382 7.6837379 7.6837382) with tilt (3.8947419e-13 6.3366039e-08 -1.8121358e-12) triclinic box = (-5.7097842e-06 -5.4292712e-06 -5.71274e-06) to (7.6837382 7.6837379 7.6837382) with tilt (3.8947419e-13 6.338194e-08 -1.8121358e-12) triclinic box = (-5.7097842e-06 -5.4292712e-06 -5.71274e-06) to (7.6837382 7.6837379 7.6837382) with tilt (3.8947419e-13 6.338194e-08 -1.8125905e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18010214 estimated absolute RMS force accuracy = 1.5402222e-05 estimated relative force accuracy = 1.0696251e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.078339589 -11.755784 256124.9 176135.88 256217.08 -0.045402299 5279.1892 0.055295574 -11.755784 256124.9 176135.88 256217.08 -0.045402299 5279.1892 0.055295574 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7112166e-06 -5.4292712e-06 -5.71274e-06) to (7.6856659 7.6837379 7.6837382) with tilt (3.8947419e-13 6.338194e-08 -1.8125905e-12) triclinic box = (-5.7112166e-06 -5.4306333e-06 -5.71274e-06) to (7.6856659 7.6856656 7.6837382) with tilt (3.8947419e-13 6.338194e-08 -1.8125905e-12) triclinic box = (-5.7112166e-06 -5.4306333e-06 -5.7141733e-06) to (7.6856659 7.6856656 7.6856659) with tilt (3.8947419e-13 6.338194e-08 -1.8125905e-12) triclinic box = (-5.7112166e-06 -5.4306333e-06 -5.7141733e-06) to (7.6856659 7.6856656 7.6856659) with tilt (3.895719e-13 6.338194e-08 -1.8125905e-12) triclinic box = (-5.7112166e-06 -5.4306333e-06 -5.7141733e-06) to (7.6856659 7.6856656 7.6856659) with tilt (3.895719e-13 6.3397841e-08 -1.8125905e-12) triclinic box = (-5.7112166e-06 -5.4306333e-06 -5.7141733e-06) to (7.6856659 7.6856656 7.6856659) with tilt (3.895719e-13 6.3397841e-08 -1.8130452e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18009953 estimated absolute RMS force accuracy = 1.5401492e-05 estimated relative force accuracy = 1.0695744e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.072732785 -11.754533 255457.95 175612.7 255550.27 -0.033606651 5301.39 0.040769112 -11.754533 255457.95 175612.7 255550.27 -0.033606651 5301.39 0.040769112 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7126491e-06 -5.4306333e-06 -5.7141733e-06) to (7.6875935 7.6856656 7.6856659) with tilt (3.895719e-13 6.3397841e-08 -1.8130452e-12) triclinic box = (-5.7126491e-06 -5.4319953e-06 -5.7141733e-06) to (7.6875935 7.6875933 7.6856659) with tilt (3.895719e-13 6.3397841e-08 -1.8130452e-12) triclinic box = (-5.7126491e-06 -5.4319953e-06 -5.7156065e-06) to (7.6875935 7.6875933 7.6875935) with tilt (3.895719e-13 6.3397841e-08 -1.8130452e-12) triclinic box = (-5.7126491e-06 -5.4319953e-06 -5.7156065e-06) to (7.6875935 7.6875933 7.6875935) with tilt (3.8966961e-13 6.3397841e-08 -1.8130452e-12) triclinic box = (-5.7126491e-06 -5.4319953e-06 -5.7156065e-06) to (7.6875935 7.6875933 7.6875935) with tilt (3.8966961e-13 6.3413742e-08 -1.8130452e-12) triclinic box = (-5.7126491e-06 -5.4319953e-06 -5.7156065e-06) to (7.6875935 7.6875933 7.6875935) with tilt (3.8966961e-13 6.3413742e-08 -1.8135e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18009692 estimated absolute RMS force accuracy = 1.5400763e-05 estimated relative force accuracy = 1.0695238e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.067145456 -11.753265 254793.74 175091.56 254886.36 -0.054057851 5322.6267 0.047322818 -11.753265 254793.74 175091.56 254886.36 -0.054057851 5322.6267 0.047322818 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19364 ave 19364 max 19364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19364 Ave neighs/atom = 968.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7140815e-06 -5.4319953e-06 -5.7156065e-06) to (7.6895212 7.6875933 7.6875935) with tilt (3.8966961e-13 6.3413742e-08 -1.8135e-12) triclinic box = (-5.7140815e-06 -5.4333574e-06 -5.7156065e-06) to (7.6895212 7.6895209 7.6875935) with tilt (3.8966961e-13 6.3413742e-08 -1.8135e-12) triclinic box = (-5.7140815e-06 -5.4333574e-06 -5.7170397e-06) to (7.6895212 7.6895209 7.6895212) with tilt (3.8966961e-13 6.3413742e-08 -1.8135e-12) triclinic box = (-5.7140815e-06 -5.4333574e-06 -5.7170397e-06) to (7.6895212 7.6895209 7.6895212) with tilt (3.8976732e-13 6.3413742e-08 -1.8135e-12) triclinic box = (-5.7140815e-06 -5.4333574e-06 -5.7170397e-06) to (7.6895212 7.6895209 7.6895212) with tilt (3.8976732e-13 6.3429644e-08 -1.8135e-12) triclinic box = (-5.7140815e-06 -5.4333574e-06 -5.7170397e-06) to (7.6895212 7.6895209 7.6895212) with tilt (3.8976732e-13 6.3429644e-08 -1.8139547e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1800943 estimated absolute RMS force accuracy = 1.5400035e-05 estimated relative force accuracy = 1.0694732e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.061577473 -11.752006 254131.57 174571.23 254223.65 -0.040409 5343.8355 0.049624506 -11.752006 254131.57 174571.23 254223.65 -0.040409 5343.8355 0.049624506 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19360 ave 19360 max 19360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19360 Ave neighs/atom = 968 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.715514e-06 -5.4333574e-06 -5.7170397e-06) to (7.6914489 7.6895209 7.6895212) with tilt (3.8976732e-13 6.3429644e-08 -1.8139547e-12) triclinic box = (-5.715514e-06 -5.4347195e-06 -5.7170397e-06) to (7.6914489 7.6914486 7.6895212) with tilt (3.8976732e-13 6.3429644e-08 -1.8139547e-12) triclinic box = (-5.715514e-06 -5.4347195e-06 -5.7184729e-06) to (7.6914489 7.6914486 7.6914489) with tilt (3.8976732e-13 6.3429644e-08 -1.8139547e-12) triclinic box = (-5.715514e-06 -5.4347195e-06 -5.7184729e-06) to (7.6914489 7.6914486 7.6914489) with tilt (3.8986504e-13 6.3429644e-08 -1.8139547e-12) triclinic box = (-5.715514e-06 -5.4347195e-06 -5.7184729e-06) to (7.6914489 7.6914486 7.6914489) with tilt (3.8986504e-13 6.3445545e-08 -1.8139547e-12) triclinic box = (-5.715514e-06 -5.4347195e-06 -5.7184729e-06) to (7.6914489 7.6914486 7.6914489) with tilt (3.8986504e-13 6.3445545e-08 -1.8144095e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1800917 estimated absolute RMS force accuracy = 1.5399307e-05 estimated relative force accuracy = 1.0694227e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.056014721 -11.750746 253470.58 174052 253562.38 -0.046577891 5364.8647 0.056227635 -11.750746 253470.58 174052 253562.38 -0.046577891 5364.8647 0.056227635 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19360 ave 19360 max 19360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19360 Ave neighs/atom = 968 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7169465e-06 -5.4347195e-06 -5.7184729e-06) to (7.6933766 7.6914486 7.6914489) with tilt (3.8986504e-13 6.3445545e-08 -1.8144095e-12) triclinic box = (-5.7169465e-06 -5.4360816e-06 -5.7184729e-06) to (7.6933766 7.6933763 7.6914489) with tilt (3.8986504e-13 6.3445545e-08 -1.8144095e-12) triclinic box = (-5.7169465e-06 -5.4360816e-06 -5.7199061e-06) to (7.6933766 7.6933763 7.6933766) with tilt (3.8986504e-13 6.3445545e-08 -1.8144095e-12) triclinic box = (-5.7169465e-06 -5.4360816e-06 -5.7199061e-06) to (7.6933766 7.6933763 7.6933766) with tilt (3.8996275e-13 6.3445545e-08 -1.8144095e-12) triclinic box = (-5.7169465e-06 -5.4360816e-06 -5.7199061e-06) to (7.6933766 7.6933763 7.6933766) with tilt (3.8996275e-13 6.3461446e-08 -1.8144095e-12) triclinic box = (-5.7169465e-06 -5.4360816e-06 -5.7199061e-06) to (7.6933766 7.6933763 7.6933766) with tilt (3.8996275e-13 6.3461446e-08 -1.8148642e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18008909 estimated absolute RMS force accuracy = 1.5398581e-05 estimated relative force accuracy = 1.0693722e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.050471926 -11.749481 252810.46 173534.08 252902.21 -0.052408671 5386.0191 0.047207869 -11.749481 252810.46 173534.08 252902.21 -0.052408671 5386.0191 0.047207869 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 967.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7183789e-06 -5.4360816e-06 -5.7199061e-06) to (7.6953043 7.6933763 7.6933766) with tilt (3.8996275e-13 6.3461446e-08 -1.8148642e-12) triclinic box = (-5.7183789e-06 -5.4374437e-06 -5.7199061e-06) to (7.6953043 7.695304 7.6933766) with tilt (3.8996275e-13 6.3461446e-08 -1.8148642e-12) triclinic box = (-5.7183789e-06 -5.4374437e-06 -5.7213393e-06) to (7.6953043 7.695304 7.6953043) with tilt (3.8996275e-13 6.3461446e-08 -1.8148642e-12) triclinic box = (-5.7183789e-06 -5.4374437e-06 -5.7213393e-06) to (7.6953043 7.695304 7.6953043) with tilt (3.9006046e-13 6.3461446e-08 -1.8148642e-12) triclinic box = (-5.7183789e-06 -5.4374437e-06 -5.7213393e-06) to (7.6953043 7.695304 7.6953043) with tilt (3.9006046e-13 6.3477347e-08 -1.8148642e-12) triclinic box = (-5.7183789e-06 -5.4374437e-06 -5.7213393e-06) to (7.6953043 7.695304 7.6953043) with tilt (3.9006046e-13 6.3477347e-08 -1.8153189e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18008648 estimated absolute RMS force accuracy = 1.5397854e-05 estimated relative force accuracy = 1.0693218e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.044945732 -11.748211 252152.41 173017.36 252244.02 -0.043777066 5407.1779 0.04881268 -11.748211 252152.41 173017.36 252244.02 -0.043777066 5407.1779 0.04881268 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 967.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7198114e-06 -5.4374437e-06 -5.7213393e-06) to (7.6972319 7.695304 7.6953043) with tilt (3.9006046e-13 6.3477347e-08 -1.8153189e-12) triclinic box = (-5.7198114e-06 -5.4388058e-06 -5.7213393e-06) to (7.6972319 7.6972317 7.6953043) with tilt (3.9006046e-13 6.3477347e-08 -1.8153189e-12) triclinic box = (-5.7198114e-06 -5.4388058e-06 -5.7227725e-06) to (7.6972319 7.6972317 7.6972319) with tilt (3.9006046e-13 6.3477347e-08 -1.8153189e-12) triclinic box = (-5.7198114e-06 -5.4388058e-06 -5.7227725e-06) to (7.6972319 7.6972317 7.6972319) with tilt (3.9015817e-13 6.3477347e-08 -1.8153189e-12) triclinic box = (-5.7198114e-06 -5.4388058e-06 -5.7227725e-06) to (7.6972319 7.6972317 7.6972319) with tilt (3.9015817e-13 6.3493248e-08 -1.8153189e-12) triclinic box = (-5.7198114e-06 -5.4388058e-06 -5.7227725e-06) to (7.6972319 7.6972317 7.6972319) with tilt (3.9015817e-13 6.3493248e-08 -1.8157737e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18008387 estimated absolute RMS force accuracy = 1.5397129e-05 estimated relative force accuracy = 1.0692714e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.039429064 -11.746947 251495.79 172501.58 251587.09 -0.044606151 5427.9169 0.050122365 -11.746947 251495.79 172501.58 251587.09 -0.044606151 5427.9169 0.050122365 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7212438e-06 -5.4388058e-06 -5.7227725e-06) to (7.6991596 7.6972317 7.6972319) with tilt (3.9015817e-13 6.3493248e-08 -1.8157737e-12) triclinic box = (-5.7212438e-06 -5.4401679e-06 -5.7227725e-06) to (7.6991596 7.6991593 7.6972319) with tilt (3.9015817e-13 6.3493248e-08 -1.8157737e-12) triclinic box = (-5.7212438e-06 -5.4401679e-06 -5.7242057e-06) to (7.6991596 7.6991593 7.6991596) with tilt (3.9015817e-13 6.3493248e-08 -1.8157737e-12) triclinic box = (-5.7212438e-06 -5.4401679e-06 -5.7242057e-06) to (7.6991596 7.6991593 7.6991596) with tilt (3.9025588e-13 6.3493248e-08 -1.8157737e-12) triclinic box = (-5.7212438e-06 -5.4401679e-06 -5.7242057e-06) to (7.6991596 7.6991593 7.6991596) with tilt (3.9025588e-13 6.3509149e-08 -1.8157737e-12) triclinic box = (-5.7212438e-06 -5.4401679e-06 -5.7242057e-06) to (7.6991596 7.6991593 7.6991596) with tilt (3.9025588e-13 6.3509149e-08 -1.8162284e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18008126 estimated absolute RMS force accuracy = 1.5396404e-05 estimated relative force accuracy = 1.0692211e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.03392784 -11.745679 250840.44 171987.55 250931.65 -0.049875124 5448.829 0.044373015 -11.745679 250840.44 171987.55 250931.65 -0.049875124 5448.829 0.044373015 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7226763e-06 -5.4401679e-06 -5.7242057e-06) to (7.7010873 7.6991593 7.6991596) with tilt (3.9025588e-13 6.3509149e-08 -1.8162284e-12) triclinic box = (-5.7226763e-06 -5.4415299e-06 -5.7242057e-06) to (7.7010873 7.701087 7.6991596) with tilt (3.9025588e-13 6.3509149e-08 -1.8162284e-12) triclinic box = (-5.7226763e-06 -5.4415299e-06 -5.7256389e-06) to (7.7010873 7.701087 7.7010873) with tilt (3.9025588e-13 6.3509149e-08 -1.8162284e-12) triclinic box = (-5.7226763e-06 -5.4415299e-06 -5.7256389e-06) to (7.7010873 7.701087 7.7010873) with tilt (3.9035359e-13 6.3509149e-08 -1.8162284e-12) triclinic box = (-5.7226763e-06 -5.4415299e-06 -5.7256389e-06) to (7.7010873 7.701087 7.7010873) with tilt (3.9035359e-13 6.352505e-08 -1.8162284e-12) triclinic box = (-5.7226763e-06 -5.4415299e-06 -5.7256389e-06) to (7.7010873 7.701087 7.7010873) with tilt (3.9035359e-13 6.352505e-08 -1.8166832e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18007866 estimated absolute RMS force accuracy = 1.539568e-05 estimated relative force accuracy = 1.0691708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.028446288 -11.744402 250186.87 171474.91 250277.87 -0.053961406 5469.7256 0.059342221 -11.744402 250186.87 171474.91 250277.87 -0.053961406 5469.7256 0.059342221 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7241088e-06 -5.4415299e-06 -5.7256389e-06) to (7.703015 7.701087 7.7010873) with tilt (3.9035359e-13 6.352505e-08 -1.8166832e-12) triclinic box = (-5.7241088e-06 -5.442892e-06 -5.7256389e-06) to (7.703015 7.7030147 7.7010873) with tilt (3.9035359e-13 6.352505e-08 -1.8166832e-12) triclinic box = (-5.7241088e-06 -5.442892e-06 -5.7270721e-06) to (7.703015 7.7030147 7.703015) with tilt (3.9035359e-13 6.352505e-08 -1.8166832e-12) triclinic box = (-5.7241088e-06 -5.442892e-06 -5.7270721e-06) to (7.703015 7.7030147 7.703015) with tilt (3.904513e-13 6.352505e-08 -1.8166832e-12) triclinic box = (-5.7241088e-06 -5.442892e-06 -5.7270721e-06) to (7.703015 7.7030147 7.703015) with tilt (3.904513e-13 6.3540952e-08 -1.8166832e-12) triclinic box = (-5.7241088e-06 -5.442892e-06 -5.7270721e-06) to (7.703015 7.7030147 7.703015) with tilt (3.904513e-13 6.3540952e-08 -1.8171379e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18007605 estimated absolute RMS force accuracy = 1.5394957e-05 estimated relative force accuracy = 1.0691206e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.022971818 -11.743128 249534.85 170963.62 249625.57 -0.061861281 5490.4549 0.054865344 -11.743128 249534.85 170963.62 249625.57 -0.061861281 5490.4549 0.054865344 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7255412e-06 -5.442892e-06 -5.7270721e-06) to (7.7049427 7.7030147 7.703015) with tilt (3.904513e-13 6.3540952e-08 -1.8171379e-12) triclinic box = (-5.7255412e-06 -5.4442541e-06 -5.7270721e-06) to (7.7049427 7.7049424 7.703015) with tilt (3.904513e-13 6.3540952e-08 -1.8171379e-12) triclinic box = (-5.7255412e-06 -5.4442541e-06 -5.7285053e-06) to (7.7049427 7.7049424 7.7049427) with tilt (3.904513e-13 6.3540952e-08 -1.8171379e-12) triclinic box = (-5.7255412e-06 -5.4442541e-06 -5.7285053e-06) to (7.7049427 7.7049424 7.7049427) with tilt (3.9054901e-13 6.3540952e-08 -1.8171379e-12) triclinic box = (-5.7255412e-06 -5.4442541e-06 -5.7285053e-06) to (7.7049427 7.7049424 7.7049427) with tilt (3.9054901e-13 6.3556853e-08 -1.8171379e-12) triclinic box = (-5.7255412e-06 -5.4442541e-06 -5.7285053e-06) to (7.7049427 7.7049424 7.7049427) with tilt (3.9054901e-13 6.3556853e-08 -1.8175926e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18007344 estimated absolute RMS force accuracy = 1.5394234e-05 estimated relative force accuracy = 1.0690704e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.017515819 -11.741858 248883.81 170452.91 248974.51 -0.059974894 5511.0226 0.06752641 -11.741858 248883.81 170452.91 248974.51 -0.059974894 5511.0226 0.06752641 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 391.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7269737e-06 -5.4442541e-06 -5.7285053e-06) to (7.7068704 7.7049424 7.7049427) with tilt (3.9054901e-13 6.3556853e-08 -1.8175926e-12) triclinic box = (-5.7269737e-06 -5.4456162e-06 -5.7285053e-06) to (7.7068704 7.7068701 7.7049427) with tilt (3.9054901e-13 6.3556853e-08 -1.8175926e-12) triclinic box = (-5.7269737e-06 -5.4456162e-06 -5.7299385e-06) to (7.7068704 7.7068701 7.7068704) with tilt (3.9054901e-13 6.3556853e-08 -1.8175926e-12) triclinic box = (-5.7269737e-06 -5.4456162e-06 -5.7299385e-06) to (7.7068704 7.7068701 7.7068704) with tilt (3.9064672e-13 6.3556853e-08 -1.8175926e-12) triclinic box = (-5.7269737e-06 -5.4456162e-06 -5.7299385e-06) to (7.7068704 7.7068701 7.7068704) with tilt (3.9064672e-13 6.3572754e-08 -1.8175926e-12) triclinic box = (-5.7269737e-06 -5.4456162e-06 -5.7299385e-06) to (7.7068704 7.7068701 7.7068704) with tilt (3.9064672e-13 6.3572754e-08 -1.8180474e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18007084 estimated absolute RMS force accuracy = 1.5393512e-05 estimated relative force accuracy = 1.0690202e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.012073451 -11.740578 248234.65 169944.12 248324.86 -0.054618713 5531.6897 0.054029449 -11.740578 248234.65 169944.12 248324.86 -0.054618713 5531.6897 0.054029449 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7284061e-06 -5.4456162e-06 -5.7299385e-06) to (7.708798 7.7068701 7.7068704) with tilt (3.9064672e-13 6.3572754e-08 -1.8180474e-12) triclinic box = (-5.7284061e-06 -5.4469783e-06 -5.7299385e-06) to (7.708798 7.7087978 7.7068704) with tilt (3.9064672e-13 6.3572754e-08 -1.8180474e-12) triclinic box = (-5.7284061e-06 -5.4469783e-06 -5.7313717e-06) to (7.708798 7.7087978 7.708798) with tilt (3.9064672e-13 6.3572754e-08 -1.8180474e-12) triclinic box = (-5.7284061e-06 -5.4469783e-06 -5.7313717e-06) to (7.708798 7.7087978 7.708798) with tilt (3.9074443e-13 6.3572754e-08 -1.8180474e-12) triclinic box = (-5.7284061e-06 -5.4469783e-06 -5.7313717e-06) to (7.708798 7.7087978 7.708798) with tilt (3.9074443e-13 6.3588655e-08 -1.8180474e-12) triclinic box = (-5.7284061e-06 -5.4469783e-06 -5.7313717e-06) to (7.708798 7.7087978 7.708798) with tilt (3.9074443e-13 6.3588655e-08 -1.8185021e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006824 estimated absolute RMS force accuracy = 1.5392791e-05 estimated relative force accuracy = 1.0689701e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.0066496436 -11.739294 247586.58 169436.68 247677.28 -0.043471232 5552.1362 0.043462679 -11.739294 247586.58 169436.68 247677.28 -0.043471232 5552.1362 0.043462679 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7298386e-06 -5.4469783e-06 -5.7313717e-06) to (7.7107257 7.7087978 7.708798) with tilt (3.9074443e-13 6.3588655e-08 -1.8185021e-12) triclinic box = (-5.7298386e-06 -5.4483404e-06 -5.7313717e-06) to (7.7107257 7.7107254 7.708798) with tilt (3.9074443e-13 6.3588655e-08 -1.8185021e-12) triclinic box = (-5.7298386e-06 -5.4483404e-06 -5.7328049e-06) to (7.7107257 7.7107254 7.7107257) with tilt (3.9074443e-13 6.3588655e-08 -1.8185021e-12) triclinic box = (-5.7298386e-06 -5.4483404e-06 -5.7328049e-06) to (7.7107257 7.7107254 7.7107257) with tilt (3.9084214e-13 6.3588655e-08 -1.8185021e-12) triclinic box = (-5.7298386e-06 -5.4483404e-06 -5.7328049e-06) to (7.7107257 7.7107254 7.7107257) with tilt (3.9084214e-13 6.3604556e-08 -1.8185021e-12) triclinic box = (-5.7298386e-06 -5.4483404e-06 -5.7328049e-06) to (7.7107257 7.7107254 7.7107257) with tilt (3.9084214e-13 6.3604556e-08 -1.8189569e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006563 estimated absolute RMS force accuracy = 1.539207e-05 estimated relative force accuracy = 1.0689201e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.0017616533 -11.738022 246940.03 168928.53 247030.38 -0.049770824 5572.9113 0.05624962 -11.738022 246940.03 168928.53 247030.38 -0.049770824 5572.9113 0.05624962 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7312711e-06 -5.4483404e-06 -5.7328049e-06) to (7.7126534 7.7107254 7.7107257) with tilt (3.9084214e-13 6.3604556e-08 -1.8189569e-12) triclinic box = (-5.7312711e-06 -5.4497025e-06 -5.7328049e-06) to (7.7126534 7.7126531 7.7107257) with tilt (3.9084214e-13 6.3604556e-08 -1.8189569e-12) triclinic box = (-5.7312711e-06 -5.4497025e-06 -5.7342381e-06) to (7.7126534 7.7126531 7.7126534) with tilt (3.9084214e-13 6.3604556e-08 -1.8189569e-12) triclinic box = (-5.7312711e-06 -5.4497025e-06 -5.7342381e-06) to (7.7126534 7.7126531 7.7126534) with tilt (3.9093985e-13 6.3604556e-08 -1.8189569e-12) triclinic box = (-5.7312711e-06 -5.4497025e-06 -5.7342381e-06) to (7.7126534 7.7126531 7.7126534) with tilt (3.9093985e-13 6.3620457e-08 -1.8189569e-12) triclinic box = (-5.7312711e-06 -5.4497025e-06 -5.7342381e-06) to (7.7126534 7.7126531 7.7126534) with tilt (3.9093985e-13 6.3620457e-08 -1.8194116e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006303 estimated absolute RMS force accuracy = 1.539135e-05 estimated relative force accuracy = 1.0688701e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.0054834683 -11.73674 246295.14 168423.64 246384.6 -0.059422211 5593.0245 0.061338301 -11.73674 246295.14 168423.64 246384.6 -0.059422211 5593.0245 0.061338301 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19348 ave 19348 max 19348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19348 Ave neighs/atom = 967.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7327035e-06 -5.4497025e-06 -5.7342381e-06) to (7.7145811 7.7126531 7.7126534) with tilt (3.9093985e-13 6.3620457e-08 -1.8194116e-12) triclinic box = (-5.7327035e-06 -5.4510645e-06 -5.7342381e-06) to (7.7145811 7.7145808 7.7126534) with tilt (3.9093985e-13 6.3620457e-08 -1.8194116e-12) triclinic box = (-5.7327035e-06 -5.4510645e-06 -5.7356713e-06) to (7.7145811 7.7145808 7.7145811) with tilt (3.9093985e-13 6.3620457e-08 -1.8194116e-12) triclinic box = (-5.7327035e-06 -5.4510645e-06 -5.7356713e-06) to (7.7145811 7.7145808 7.7145811) with tilt (3.9103756e-13 6.3620457e-08 -1.8194116e-12) triclinic box = (-5.7327035e-06 -5.4510645e-06 -5.7356713e-06) to (7.7145811 7.7145808 7.7145811) with tilt (3.9103756e-13 6.3636358e-08 -1.8194116e-12) triclinic box = (-5.7327035e-06 -5.4510645e-06 -5.7356713e-06) to (7.7145811 7.7145808 7.7145811) with tilt (3.9103756e-13 6.3636358e-08 -1.8198663e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006043 estimated absolute RMS force accuracy = 1.5390631e-05 estimated relative force accuracy = 1.0688202e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.010797115 -11.735449 245652.41 167919.95 245741.92 -0.049405254 5613.2788 0.063074524 -11.735449 245652.41 167919.95 245741.92 -0.049405254 5613.2788 0.063074524 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19346 ave 19346 max 19346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19346 Ave neighs/atom = 967.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.734136e-06 -5.4510645e-06 -5.7356713e-06) to (7.7165088 7.7145808 7.7145811) with tilt (3.9103756e-13 6.3636358e-08 -1.8198663e-12) triclinic box = (-5.734136e-06 -5.4524266e-06 -5.7356713e-06) to (7.7165088 7.7165085 7.7145811) with tilt (3.9103756e-13 6.3636358e-08 -1.8198663e-12) triclinic box = (-5.734136e-06 -5.4524266e-06 -5.7371045e-06) to (7.7165088 7.7165085 7.7165088) with tilt (3.9103756e-13 6.3636358e-08 -1.8198663e-12) triclinic box = (-5.734136e-06 -5.4524266e-06 -5.7371045e-06) to (7.7165088 7.7165085 7.7165088) with tilt (3.9113527e-13 6.3636358e-08 -1.8198663e-12) triclinic box = (-5.734136e-06 -5.4524266e-06 -5.7371045e-06) to (7.7165088 7.7165085 7.7165088) with tilt (3.9113527e-13 6.365226e-08 -1.8198663e-12) triclinic box = (-5.734136e-06 -5.4524266e-06 -5.7371045e-06) to (7.7165088 7.7165085 7.7165088) with tilt (3.9113527e-13 6.365226e-08 -1.8203211e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18005783 estimated absolute RMS force accuracy = 1.5389912e-05 estimated relative force accuracy = 1.0687702e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.016101461 -11.734169 245010.19 167416.81 245099.8 -0.054648769 5633.6954 0.062975835 -11.734169 245010.19 167416.81 245099.8 -0.054648769 5633.6954 0.062975835 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19336 ave 19336 max 19336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19336 Ave neighs/atom = 966.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7355684e-06 -5.4524266e-06 -5.7371045e-06) to (7.7184364 7.7165085 7.7165088) with tilt (3.9113527e-13 6.365226e-08 -1.8203211e-12) triclinic box = (-5.7355684e-06 -5.4537887e-06 -5.7371045e-06) to (7.7184364 7.7184362 7.7165088) with tilt (3.9113527e-13 6.365226e-08 -1.8203211e-12) triclinic box = (-5.7355684e-06 -5.4537887e-06 -5.7385377e-06) to (7.7184364 7.7184362 7.7184364) with tilt (3.9113527e-13 6.365226e-08 -1.8203211e-12) triclinic box = (-5.7355684e-06 -5.4537887e-06 -5.7385377e-06) to (7.7184364 7.7184362 7.7184364) with tilt (3.9123298e-13 6.365226e-08 -1.8203211e-12) triclinic box = (-5.7355684e-06 -5.4537887e-06 -5.7385377e-06) to (7.7184364 7.7184362 7.7184364) with tilt (3.9123298e-13 6.3668161e-08 -1.8203211e-12) triclinic box = (-5.7355684e-06 -5.4537887e-06 -5.7385377e-06) to (7.7184364 7.7184362 7.7184364) with tilt (3.9123298e-13 6.3668161e-08 -1.8207758e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18005522 estimated absolute RMS force accuracy = 1.5389194e-05 estimated relative force accuracy = 1.0687204e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.021399091 -11.732881 244369.8 166915.01 244458.77 -0.064811907 5653.5774 0.06206033 -11.732881 244369.8 166915.01 244458.77 -0.064811907 5653.5774 0.06206033 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19328 ave 19328 max 19328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19328 Ave neighs/atom = 966.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7370009e-06 -5.4537887e-06 -5.7385377e-06) to (7.7203641 7.7184362 7.7184364) with tilt (3.9123298e-13 6.3668161e-08 -1.8207758e-12) triclinic box = (-5.7370009e-06 -5.4551508e-06 -5.7385377e-06) to (7.7203641 7.7203638 7.7184364) with tilt (3.9123298e-13 6.3668161e-08 -1.8207758e-12) triclinic box = (-5.7370009e-06 -5.4551508e-06 -5.7399709e-06) to (7.7203641 7.7203638 7.7203641) with tilt (3.9123298e-13 6.3668161e-08 -1.8207758e-12) triclinic box = (-5.7370009e-06 -5.4551508e-06 -5.7399709e-06) to (7.7203641 7.7203638 7.7203641) with tilt (3.9133069e-13 6.3668161e-08 -1.8207758e-12) triclinic box = (-5.7370009e-06 -5.4551508e-06 -5.7399709e-06) to (7.7203641 7.7203638 7.7203641) with tilt (3.9133069e-13 6.3684062e-08 -1.8207758e-12) triclinic box = (-5.7370009e-06 -5.4551508e-06 -5.7399709e-06) to (7.7203641 7.7203638 7.7203641) with tilt (3.9133069e-13 6.3684062e-08 -1.8212306e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18005262 estimated absolute RMS force accuracy = 1.5388477e-05 estimated relative force accuracy = 1.0686706e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.026680477 -11.731594 243730.46 166414.55 243819.72 -0.056453368 5673.6108 0.055982883 -11.731594 243730.46 166414.55 243819.72 -0.056453368 5673.6108 0.055982883 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19320 ave 19320 max 19320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19320 Ave neighs/atom = 966 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7384334e-06 -5.4551508e-06 -5.7399709e-06) to (7.7222918 7.7203638 7.7203641) with tilt (3.9133069e-13 6.3684062e-08 -1.8212306e-12) triclinic box = (-5.7384334e-06 -5.4565129e-06 -5.7399709e-06) to (7.7222918 7.7222915 7.7203641) with tilt (3.9133069e-13 6.3684062e-08 -1.8212306e-12) triclinic box = (-5.7384334e-06 -5.4565129e-06 -5.7414041e-06) to (7.7222918 7.7222915 7.7222918) with tilt (3.9133069e-13 6.3684062e-08 -1.8212306e-12) triclinic box = (-5.7384334e-06 -5.4565129e-06 -5.7414041e-06) to (7.7222918 7.7222915 7.7222918) with tilt (3.914284e-13 6.3684062e-08 -1.8212306e-12) triclinic box = (-5.7384334e-06 -5.4565129e-06 -5.7414041e-06) to (7.7222918 7.7222915 7.7222918) with tilt (3.914284e-13 6.3699963e-08 -1.8212306e-12) triclinic box = (-5.7384334e-06 -5.4565129e-06 -5.7414041e-06) to (7.7222918 7.7222915 7.7222918) with tilt (3.914284e-13 6.3699963e-08 -1.8216853e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18005002 estimated absolute RMS force accuracy = 1.5387761e-05 estimated relative force accuracy = 1.0686208e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.031955394 -11.730303 243093.39 165915.14 243182.03 -0.060078635 5693.8658 0.059305898 -11.730303 243093.39 165915.14 243182.03 -0.060078635 5693.8658 0.059305898 Loop time of 3.7e-07 on 1 procs for 0 steps with 20 atoms 270.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.7e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19320 ave 19320 max 19320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19320 Ave neighs/atom = 966 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7398658e-06 -5.4565129e-06 -5.7414041e-06) to (7.7242195 7.7222915 7.7222918) with tilt (3.914284e-13 6.3699963e-08 -1.8216853e-12) triclinic box = (-5.7398658e-06 -5.457875e-06 -5.7414041e-06) to (7.7242195 7.7242192 7.7222918) with tilt (3.914284e-13 6.3699963e-08 -1.8216853e-12) triclinic box = (-5.7398658e-06 -5.457875e-06 -5.7428373e-06) to (7.7242195 7.7242192 7.7242195) with tilt (3.914284e-13 6.3699963e-08 -1.8216853e-12) triclinic box = (-5.7398658e-06 -5.457875e-06 -5.7428373e-06) to (7.7242195 7.7242192 7.7242195) with tilt (3.9152611e-13 6.3699963e-08 -1.8216853e-12) triclinic box = (-5.7398658e-06 -5.457875e-06 -5.7428373e-06) to (7.7242195 7.7242192 7.7242195) with tilt (3.9152611e-13 6.3715864e-08 -1.8216853e-12) triclinic box = (-5.7398658e-06 -5.457875e-06 -5.7428373e-06) to (7.7242195 7.7242192 7.7242195) with tilt (3.9152611e-13 6.3715864e-08 -1.82214e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18004742 estimated absolute RMS force accuracy = 1.5387045e-05 estimated relative force accuracy = 1.0685711e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.037223562 -11.729009 242457.04 165417.23 242545.6 -0.072449653 5713.4675 0.070886959 -11.729009 242457.04 165417.23 242545.6 -0.072449653 5713.4675 0.070886959 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19320 ave 19320 max 19320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19320 Ave neighs/atom = 966 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7412983e-06 -5.457875e-06 -5.7428373e-06) to (7.7261472 7.7242192 7.7242195) with tilt (3.9152611e-13 6.3715864e-08 -1.82214e-12) triclinic box = (-5.7412983e-06 -5.459237e-06 -5.7428373e-06) to (7.7261472 7.7261469 7.7242195) with tilt (3.9152611e-13 6.3715864e-08 -1.82214e-12) triclinic box = (-5.7412983e-06 -5.459237e-06 -5.7442705e-06) to (7.7261472 7.7261469 7.7261472) with tilt (3.9152611e-13 6.3715864e-08 -1.82214e-12) triclinic box = (-5.7412983e-06 -5.459237e-06 -5.7442705e-06) to (7.7261472 7.7261469 7.7261472) with tilt (3.9162383e-13 6.3715864e-08 -1.82214e-12) triclinic box = (-5.7412983e-06 -5.459237e-06 -5.7442705e-06) to (7.7261472 7.7261469 7.7261472) with tilt (3.9162383e-13 6.3731765e-08 -1.82214e-12) triclinic box = (-5.7412983e-06 -5.459237e-06 -5.7442705e-06) to (7.7261472 7.7261469 7.7261472) with tilt (3.9162383e-13 6.3731765e-08 -1.8225948e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18004483 estimated absolute RMS force accuracy = 1.538633e-05 estimated relative force accuracy = 1.0685215e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.042474833 -11.72772 241822.04 164920.13 241910.56 -0.048035069 5733.31 0.052098431 -11.72772 241822.04 164920.13 241910.56 -0.048035069 5733.31 0.052098431 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19296 ave 19296 max 19296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19296 Ave neighs/atom = 964.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7427307e-06 -5.459237e-06 -5.7442705e-06) to (7.7280748 7.7261469 7.7261472) with tilt (3.9162383e-13 6.3731765e-08 -1.8225948e-12) triclinic box = (-5.7427307e-06 -5.4605991e-06 -5.7442705e-06) to (7.7280748 7.7280746 7.7261472) with tilt (3.9162383e-13 6.3731765e-08 -1.8225948e-12) triclinic box = (-5.7427307e-06 -5.4605991e-06 -5.7457037e-06) to (7.7280748 7.7280746 7.7280749) with tilt (3.9162383e-13 6.3731765e-08 -1.8225948e-12) triclinic box = (-5.7427307e-06 -5.4605991e-06 -5.7457037e-06) to (7.7280748 7.7280746 7.7280749) with tilt (3.9172154e-13 6.3731765e-08 -1.8225948e-12) triclinic box = (-5.7427307e-06 -5.4605991e-06 -5.7457037e-06) to (7.7280748 7.7280746 7.7280749) with tilt (3.9172154e-13 6.3747666e-08 -1.8225948e-12) triclinic box = (-5.7427307e-06 -5.4605991e-06 -5.7457037e-06) to (7.7280748 7.7280746 7.7280749) with tilt (3.9172154e-13 6.3747666e-08 -1.8230495e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18004223 estimated absolute RMS force accuracy = 1.5385615e-05 estimated relative force accuracy = 1.0684718e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.047720256 -11.72642 241189.29 164424.73 241277.43 -0.060521987 5753.1903 0.050230667 -11.72642 241189.29 164424.73 241277.43 -0.060521987 5753.1903 0.050230667 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19288 ave 19288 max 19288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19288 Ave neighs/atom = 964.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7441632e-06 -5.4605991e-06 -5.7457037e-06) to (7.7300025 7.7280746 7.7280749) with tilt (3.9172154e-13 6.3747666e-08 -1.8230495e-12) triclinic box = (-5.7441632e-06 -5.4619612e-06 -5.7457037e-06) to (7.7300025 7.7300022 7.7280749) with tilt (3.9172154e-13 6.3747666e-08 -1.8230495e-12) triclinic box = (-5.7441632e-06 -5.4619612e-06 -5.7471369e-06) to (7.7300025 7.7300022 7.7300025) with tilt (3.9172154e-13 6.3747666e-08 -1.8230495e-12) triclinic box = (-5.7441632e-06 -5.4619612e-06 -5.7471369e-06) to (7.7300025 7.7300022 7.7300025) with tilt (3.9181925e-13 6.3747666e-08 -1.8230495e-12) triclinic box = (-5.7441632e-06 -5.4619612e-06 -5.7471369e-06) to (7.7300025 7.7300022 7.7300025) with tilt (3.9181925e-13 6.3763568e-08 -1.8230495e-12) triclinic box = (-5.7441632e-06 -5.4619612e-06 -5.7471369e-06) to (7.7300025 7.7300022 7.7300025) with tilt (3.9181925e-13 6.3763568e-08 -1.8235042e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18003963 estimated absolute RMS force accuracy = 1.5384901e-05 estimated relative force accuracy = 1.0684223e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.052958501 -11.725122 240557.36 163929.93 240645.29 -0.051632962 5772.8254 0.057102236 -11.725122 240557.36 163929.93 240645.29 -0.051632962 5772.8254 0.057102236 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19288 ave 19288 max 19288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19288 Ave neighs/atom = 964.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7455957e-06 -5.4619612e-06 -5.7471369e-06) to (7.7319302 7.7300022 7.7300025) with tilt (3.9181925e-13 6.3763568e-08 -1.8235042e-12) triclinic box = (-5.7455957e-06 -5.4633233e-06 -5.7471369e-06) to (7.7319302 7.7319299 7.7300025) with tilt (3.9181925e-13 6.3763568e-08 -1.8235042e-12) triclinic box = (-5.7455957e-06 -5.4633233e-06 -5.7485701e-06) to (7.7319302 7.7319299 7.7319302) with tilt (3.9181925e-13 6.3763568e-08 -1.8235042e-12) triclinic box = (-5.7455957e-06 -5.4633233e-06 -5.7485701e-06) to (7.7319302 7.7319299 7.7319302) with tilt (3.9191696e-13 6.3763568e-08 -1.8235042e-12) triclinic box = (-5.7455957e-06 -5.4633233e-06 -5.7485701e-06) to (7.7319302 7.7319299 7.7319302) with tilt (3.9191696e-13 6.3779469e-08 -1.8235042e-12) triclinic box = (-5.7455957e-06 -5.4633233e-06 -5.7485701e-06) to (7.7319302 7.7319299 7.7319302) with tilt (3.9191696e-13 6.3779469e-08 -1.823959e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18003703 estimated absolute RMS force accuracy = 1.5384188e-05 estimated relative force accuracy = 1.0683727e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.05818393 -11.723828 239927.1 163436.52 240014.51 -0.058074458 5792.0157 0.058327975 -11.723828 239927.1 163436.52 240014.51 -0.058074458 5792.0157 0.058327975 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19288 ave 19288 max 19288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19288 Ave neighs/atom = 964.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7470281e-06 -5.4633233e-06 -5.7485701e-06) to (7.7338579 7.7319299 7.7319302) with tilt (3.9191696e-13 6.3779469e-08 -1.823959e-12) triclinic box = (-5.7470281e-06 -5.4646854e-06 -5.7485701e-06) to (7.7338579 7.7338576 7.7319302) with tilt (3.9191696e-13 6.3779469e-08 -1.823959e-12) triclinic box = (-5.7470281e-06 -5.4646854e-06 -5.7500033e-06) to (7.7338579 7.7338576 7.7338579) with tilt (3.9191696e-13 6.3779469e-08 -1.823959e-12) triclinic box = (-5.7470281e-06 -5.4646854e-06 -5.7500033e-06) to (7.7338579 7.7338576 7.7338579) with tilt (3.9201467e-13 6.3779469e-08 -1.823959e-12) triclinic box = (-5.7470281e-06 -5.4646854e-06 -5.7500033e-06) to (7.7338579 7.7338576 7.7338579) with tilt (3.9201467e-13 6.379537e-08 -1.823959e-12) triclinic box = (-5.7470281e-06 -5.4646854e-06 -5.7500033e-06) to (7.7338579 7.7338576 7.7338579) with tilt (3.9201467e-13 6.379537e-08 -1.8244137e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18003444 estimated absolute RMS force accuracy = 1.5383476e-05 estimated relative force accuracy = 1.0683233e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.063387999 -11.722526 239298.59 162945.07 239386.33 -0.062546946 5811.2986 0.067593885 -11.722526 239298.59 162945.07 239386.33 -0.062546946 5811.2986 0.067593885 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19280 ave 19280 max 19280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19280 Ave neighs/atom = 964 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7484606e-06 -5.4646854e-06 -5.7500033e-06) to (7.7357856 7.7338576 7.7338579) with tilt (3.9201467e-13 6.379537e-08 -1.8244137e-12) triclinic box = (-5.7484606e-06 -5.4660475e-06 -5.7500033e-06) to (7.7357856 7.7357853 7.7338579) with tilt (3.9201467e-13 6.379537e-08 -1.8244137e-12) triclinic box = (-5.7484606e-06 -5.4660475e-06 -5.7514365e-06) to (7.7357856 7.7357853 7.7357856) with tilt (3.9201467e-13 6.379537e-08 -1.8244137e-12) triclinic box = (-5.7484606e-06 -5.4660475e-06 -5.7514365e-06) to (7.7357856 7.7357853 7.7357856) with tilt (3.9211238e-13 6.379537e-08 -1.8244137e-12) triclinic box = (-5.7484606e-06 -5.4660475e-06 -5.7514365e-06) to (7.7357856 7.7357853 7.7357856) with tilt (3.9211238e-13 6.3811271e-08 -1.8244137e-12) triclinic box = (-5.7484606e-06 -5.4660475e-06 -5.7514365e-06) to (7.7357856 7.7357853 7.7357856) with tilt (3.9211238e-13 6.3811271e-08 -1.8248685e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18003184 estimated absolute RMS force accuracy = 1.5382764e-05 estimated relative force accuracy = 1.0682738e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.068602644 -11.721221 238671.18 162453.89 238758.53 -0.059457832 5830.67 0.070554331 -11.721221 238671.18 162453.89 238758.53 -0.059457832 5830.67 0.070554331 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19264 ave 19264 max 19264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19264 Ave neighs/atom = 963.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.749893e-06 -5.4660475e-06 -5.7514365e-06) to (7.7377133 7.7357853 7.7357856) with tilt (3.9211238e-13 6.3811271e-08 -1.8248685e-12) triclinic box = (-5.749893e-06 -5.4674096e-06 -5.7514365e-06) to (7.7377133 7.737713 7.7357856) with tilt (3.9211238e-13 6.3811271e-08 -1.8248685e-12) triclinic box = (-5.749893e-06 -5.4674096e-06 -5.7528697e-06) to (7.7377133 7.737713 7.7377133) with tilt (3.9211238e-13 6.3811271e-08 -1.8248685e-12) triclinic box = (-5.749893e-06 -5.4674096e-06 -5.7528697e-06) to (7.7377133 7.737713 7.7377133) with tilt (3.9221009e-13 6.3811271e-08 -1.8248685e-12) triclinic box = (-5.749893e-06 -5.4674096e-06 -5.7528697e-06) to (7.7377133 7.737713 7.7377133) with tilt (3.9221009e-13 6.3827172e-08 -1.8248685e-12) triclinic box = (-5.749893e-06 -5.4674096e-06 -5.7528697e-06) to (7.7377133 7.737713 7.7377133) with tilt (3.9221009e-13 6.3827172e-08 -1.8253232e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18002925 estimated absolute RMS force accuracy = 1.5382053e-05 estimated relative force accuracy = 1.0682245e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.073796306 -11.719918 238044.62 161964.15 238132.17 -0.058218671 5849.9317 0.050639628 -11.719918 238044.62 161964.15 238132.17 -0.058218671 5849.9317 0.050639628 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19232 ave 19232 max 19232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19232 Ave neighs/atom = 961.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7513255e-06 -5.4674096e-06 -5.7528697e-06) to (7.7396409 7.737713 7.7377133) with tilt (3.9221009e-13 6.3827172e-08 -1.8253232e-12) triclinic box = (-5.7513255e-06 -5.4687716e-06 -5.7528697e-06) to (7.7396409 7.7396407 7.7377133) with tilt (3.9221009e-13 6.3827172e-08 -1.8253232e-12) triclinic box = (-5.7513255e-06 -5.4687716e-06 -5.7543029e-06) to (7.7396409 7.7396407 7.7396409) with tilt (3.9221009e-13 6.3827172e-08 -1.8253232e-12) triclinic box = (-5.7513255e-06 -5.4687716e-06 -5.7543029e-06) to (7.7396409 7.7396407 7.7396409) with tilt (3.923078e-13 6.3827172e-08 -1.8253232e-12) triclinic box = (-5.7513255e-06 -5.4687716e-06 -5.7543029e-06) to (7.7396409 7.7396407 7.7396409) with tilt (3.923078e-13 6.3843073e-08 -1.8253232e-12) triclinic box = (-5.7513255e-06 -5.4687716e-06 -5.7543029e-06) to (7.7396409 7.7396407 7.7396409) with tilt (3.923078e-13 6.3843073e-08 -1.8257779e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18002665 estimated absolute RMS force accuracy = 1.5381342e-05 estimated relative force accuracy = 1.0681751e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.078982615 -11.718616 237419.94 161475.79 237507.06 -0.067996766 5869.3129 0.06962534 -11.718616 237419.94 161475.79 237507.06 -0.067996766 5869.3129 0.06962534 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19166 ave 19166 max 19166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19166 Ave neighs/atom = 958.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.752758e-06 -5.4687716e-06 -5.7543029e-06) to (7.7415686 7.7396407 7.7396409) with tilt (3.923078e-13 6.3843073e-08 -1.8257779e-12) triclinic box = (-5.752758e-06 -5.4701337e-06 -5.7543029e-06) to (7.7415686 7.7415683 7.7396409) with tilt (3.923078e-13 6.3843073e-08 -1.8257779e-12) triclinic box = (-5.752758e-06 -5.4701337e-06 -5.7557361e-06) to (7.7415686 7.7415683 7.7415686) with tilt (3.923078e-13 6.3843073e-08 -1.8257779e-12) triclinic box = (-5.752758e-06 -5.4701337e-06 -5.7557361e-06) to (7.7415686 7.7415683 7.7415686) with tilt (3.9240551e-13 6.3843073e-08 -1.8257779e-12) triclinic box = (-5.752758e-06 -5.4701337e-06 -5.7557361e-06) to (7.7415686 7.7415683 7.7415686) with tilt (3.9240551e-13 6.3858974e-08 -1.8257779e-12) triclinic box = (-5.752758e-06 -5.4701337e-06 -5.7557361e-06) to (7.7415686 7.7415683 7.7415686) with tilt (3.9240551e-13 6.3858974e-08 -1.8262327e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18002406 estimated absolute RMS force accuracy = 1.5380633e-05 estimated relative force accuracy = 1.0681258e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.084154735 -11.717305 236797.1 160988.76 236884 -0.06448515 5888.6035 0.057131727 -11.717305 236797.1 160988.76 236884 -0.06448515 5888.6035 0.057131727 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19164 ave 19164 max 19164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19164 Ave neighs/atom = 958.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7541904e-06 -5.4701337e-06 -5.7557361e-06) to (7.7434963 7.7415683 7.7415686) with tilt (3.9240551e-13 6.3858974e-08 -1.8262327e-12) triclinic box = (-5.7541904e-06 -5.4714958e-06 -5.7557361e-06) to (7.7434963 7.743496 7.7415686) with tilt (3.9240551e-13 6.3858974e-08 -1.8262327e-12) triclinic box = (-5.7541904e-06 -5.4714958e-06 -5.7571693e-06) to (7.7434963 7.743496 7.7434963) with tilt (3.9240551e-13 6.3858974e-08 -1.8262327e-12) triclinic box = (-5.7541904e-06 -5.4714958e-06 -5.7571693e-06) to (7.7434963 7.743496 7.7434963) with tilt (3.9250322e-13 6.3858974e-08 -1.8262327e-12) triclinic box = (-5.7541904e-06 -5.4714958e-06 -5.7571693e-06) to (7.7434963 7.743496 7.7434963) with tilt (3.9250322e-13 6.3874875e-08 -1.8262327e-12) triclinic box = (-5.7541904e-06 -5.4714958e-06 -5.7571693e-06) to (7.7434963 7.743496 7.7434963) with tilt (3.9250322e-13 6.3874875e-08 -1.8266874e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18002147 estimated absolute RMS force accuracy = 1.5379924e-05 estimated relative force accuracy = 1.0680766e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.089331963 -11.715995 236175.22 160502.92 236262.03 -0.062979165 5907.6704 0.053485866 -11.715995 236175.22 160502.92 236262.03 -0.062979165 5907.6704 0.053485866 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19164 ave 19164 max 19164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19164 Ave neighs/atom = 958.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7556229e-06 -5.4714958e-06 -5.7571693e-06) to (7.745424 7.743496 7.7434963) with tilt (3.9250322e-13 6.3874875e-08 -1.8266874e-12) triclinic box = (-5.7556229e-06 -5.4728579e-06 -5.7571693e-06) to (7.745424 7.7454237 7.7434963) with tilt (3.9250322e-13 6.3874875e-08 -1.8266874e-12) triclinic box = (-5.7556229e-06 -5.4728579e-06 -5.7586025e-06) to (7.745424 7.7454237 7.745424) with tilt (3.9250322e-13 6.3874875e-08 -1.8266874e-12) triclinic box = (-5.7556229e-06 -5.4728579e-06 -5.7586025e-06) to (7.745424 7.7454237 7.745424) with tilt (3.9260093e-13 6.3874875e-08 -1.8266874e-12) triclinic box = (-5.7556229e-06 -5.4728579e-06 -5.7586025e-06) to (7.745424 7.7454237 7.745424) with tilt (3.9260093e-13 6.3890777e-08 -1.8266874e-12) triclinic box = (-5.7556229e-06 -5.4728579e-06 -5.7586025e-06) to (7.745424 7.7454237 7.745424) with tilt (3.9260093e-13 6.3890777e-08 -1.8271422e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001887 estimated absolute RMS force accuracy = 1.5379215e-05 estimated relative force accuracy = 1.0680274e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.09448187 -11.714691 235554.27 160017.6 235640.88 -0.071609993 5926.8098 0.063444568 -11.714691 235554.27 160017.6 235640.88 -0.071609993 5926.8098 0.063444568 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19148 ave 19148 max 19148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19148 Ave neighs/atom = 957.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7570553e-06 -5.4728579e-06 -5.7586025e-06) to (7.7473517 7.7454237 7.745424) with tilt (3.9260093e-13 6.3890777e-08 -1.8271422e-12) triclinic box = (-5.7570553e-06 -5.47422e-06 -5.7586025e-06) to (7.7473517 7.7473514 7.745424) with tilt (3.9260093e-13 6.3890777e-08 -1.8271422e-12) triclinic box = (-5.7570553e-06 -5.47422e-06 -5.7600357e-06) to (7.7473517 7.7473514 7.7473517) with tilt (3.9260093e-13 6.3890777e-08 -1.8271422e-12) triclinic box = (-5.7570553e-06 -5.47422e-06 -5.7600357e-06) to (7.7473517 7.7473514 7.7473517) with tilt (3.9269864e-13 6.3890777e-08 -1.8271422e-12) triclinic box = (-5.7570553e-06 -5.47422e-06 -5.7600357e-06) to (7.7473517 7.7473514 7.7473517) with tilt (3.9269864e-13 6.3906678e-08 -1.8271422e-12) triclinic box = (-5.7570553e-06 -5.47422e-06 -5.7600357e-06) to (7.7473517 7.7473514 7.7473517) with tilt (3.9269864e-13 6.3906678e-08 -1.8275969e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001628 estimated absolute RMS force accuracy = 1.5378508e-05 estimated relative force accuracy = 1.0679782e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.09962456 -11.713377 234935.69 159533.84 235021.97 -0.06876233 5945.6873 0.069192248 -11.713377 234935.69 159533.84 235021.97 -0.06876233 5945.6873 0.069192248 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19096 ave 19096 max 19096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19096 Ave neighs/atom = 954.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.7584878e-06 -5.47422e-06 -5.7600357e-06) to (7.7492793 7.7473514 7.7473517) with tilt (3.9269864e-13 6.3906678e-08 -1.8275969e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7600357e-06) to (7.7492793 7.7492791 7.7473517) with tilt (3.9269864e-13 6.3906678e-08 -1.8275969e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9269864e-13 6.3906678e-08 -1.8275969e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3906678e-08 -1.8275969e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3922579e-08 -1.8275969e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3922579e-08 -1.8280516e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001369 estimated absolute RMS force accuracy = 1.5377801e-05 estimated relative force accuracy = 1.0679291e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3779 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0.10476846 -11.712061 234317.98 159051.21 234404.38 -0.069184256 5964.5083 0.064257423 -11.712061 234317.98 159051.21 234404.38 -0.069184256 5964.5083 0.064257423 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19044 ave 19044 max 19044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19044 Ave neighs/atom = 952.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 209257.85679136344697 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3922579e-08 -1.8280516e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3922579e-08 -1.8280516e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3922579e-08 -1.8280516e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3922579e-08 -1.8280516e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3922579e-08 -1.8280516e-12) triclinic box = (-5.7584878e-06 -5.4755821e-06 -5.7614689e-06) to (7.7492793 7.7492791 7.7492793) with tilt (3.9279635e-13 6.3922579e-08 -1.8280516e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001369 estimated absolute RMS force accuracy = 1.5377801e-05 estimated relative force accuracy = 1.0679291e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3779 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3779 0 -11.712061 234317.98 159051.21 234404.38 -0.069184256 5964.5083 0.064257423 -11.712061 234317.98 159051.21 234404.38 -0.069184256 5964.5083 0.064257423 3781 0 -11.712061 234317.9 159051.12 234404.28 -0.064632684 5964.5177 0.073392686 -11.712061 234317.9 159051.12 234404.28 -0.064632684 5964.5177 0.073392686 Loop time of 0.022931 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.7120610398695 -11.7120613525628 -11.7120613525628 Force two-norm initial, final = 106.78744 106.7874 Force max component initial, final = 68.079829 68.079804 Final line search alpha, max atom move = 1.1206546e-11 7.6293945e-10 Iterations, force evaluations = 2 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019676 | 0.019676 | 0.019676 | 0.0 | 85.81 Bond | 8.9e-06 | 8.9e-06 | 8.9e-06 | 0.0 | 0.04 Kspace | 0.00015699 | 0.00015699 | 0.00015699 | 0.0 | 0.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 5.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.74e-06 | 5.74e-06 | 5.74e-06 | 0.0 | 0.03 Other | | 0.001804 | | | 7.87 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19044 ave 19044 max 19044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19044 Ave neighs/atom = 952.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001369 estimated absolute RMS force accuracy = 1.53778e-05 estimated relative force accuracy = 1.0679291e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3781 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3781 0.10476887 -11.712061 234308.82 159051.12 234392.52 -0.061823112 5964.857 0.070362778 -11.712061 234308.82 159051.12 234392.52 -0.061823112 5964.857 0.070362778 3822 0.0017337574 -11.712381 238231.79 160010.68 238311.59 -0.21330645 5555.4929 0.21090504 -11.712381 238231.79 160010.68 238311.59 -0.21330645 5555.4929 0.21090504 Loop time of 0.026082 on 1 procs for 41 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.712061352563 -11.7123804980026 -11.7123807906943 Force two-norm initial, final = 0.45250907 0.0077300834 Force max component initial, final = 0.10476887 0.0017337574 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024117 | 0.024117 | 0.024117 | 0.0 | 92.47 Bond | 9.153e-06 | 9.153e-06 | 9.153e-06 | 0.0 | 0.04 Kspace | 0.00020224 | 0.00020224 | 0.00020224 | 0.0 | 0.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016097 | 0.0016097 | 0.0016097 | 0.0 | 6.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000144 | | | 0.55 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19044 ave 19044 max 19044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19044 Ave neighs/atom = 952.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 93 =========================== Changing box ... triclinic box = (-5.8237845e-06 -5.5397717e-06 -5.8560647e-06) to (7.710533 7.7492791 7.7492794) with tilt (3.3922159e-13 6.8737145e-08 -1.7786315e-12) triclinic box = (-5.8237845e-06 -5.5120728e-06 -5.8560647e-06) to (7.710533 7.7105327 7.7492794) with tilt (3.3922159e-13 6.8737145e-08 -1.7786315e-12) triclinic box = (-5.8237845e-06 -5.5120728e-06 -5.8267843e-06) to (7.710533 7.7105327 7.710533) with tilt (3.3922159e-13 6.8737145e-08 -1.7786315e-12) triclinic box = (-5.8237845e-06 -5.5120728e-06 -5.8267843e-06) to (7.710533 7.7105327 7.710533) with tilt (3.3752548e-13 6.8737145e-08 -1.7786315e-12) triclinic box = (-5.8237845e-06 -5.5120728e-06 -5.8267843e-06) to (7.710533 7.7105327 7.710533) with tilt (3.3752548e-13 6.8393459e-08 -1.7786315e-12) triclinic box = (-5.8237845e-06 -5.5120728e-06 -5.8267843e-06) to (7.710533 7.7105327 7.710533) with tilt (3.3752548e-13 6.8393459e-08 -1.7697383e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006589 estimated absolute RMS force accuracy = 1.5392142e-05 estimated relative force accuracy = 1.0689251e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.11256376 -11.737822 251086.54 169961.89 251169.58 -0.15903346 5155.8916 0.15487114 -11.737822 251086.54 169961.89 251169.58 -0.15903346 5155.8916 0.15487114 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19346 ave 19346 max 19346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19346 Ave neighs/atom = 967.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8252478e-06 -5.5120728e-06 -5.8267843e-06) to (7.7124704 7.7105327 7.710533) with tilt (3.3752548e-13 6.8393459e-08 -1.7697383e-12) triclinic box = (-5.8252478e-06 -5.5134578e-06 -5.8267843e-06) to (7.7124704 7.7124701 7.710533) with tilt (3.3752548e-13 6.8393459e-08 -1.7697383e-12) triclinic box = (-5.8252478e-06 -5.5134578e-06 -5.8282483e-06) to (7.7124704 7.7124701 7.7124704) with tilt (3.3752548e-13 6.8393459e-08 -1.7697383e-12) triclinic box = (-5.8252478e-06 -5.5134578e-06 -5.8282483e-06) to (7.7124704 7.7124701 7.7124704) with tilt (3.3761029e-13 6.8393459e-08 -1.7697383e-12) triclinic box = (-5.8252478e-06 -5.5134578e-06 -5.8282483e-06) to (7.7124704 7.7124701 7.7124704) with tilt (3.3761029e-13 6.8410643e-08 -1.7697383e-12) triclinic box = (-5.8252478e-06 -5.5134578e-06 -5.8282483e-06) to (7.7124704 7.7124701 7.7124704) with tilt (3.3761029e-13 6.8410643e-08 -1.770183e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006328 estimated absolute RMS force accuracy = 1.5391418e-05 estimated relative force accuracy = 1.0688748e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.10686434 -11.736566 250429.67 169452.62 250512.85 -0.16436889 5176.642 0.16800212 -11.736566 250429.67 169452.62 250512.85 -0.16436889 5176.642 0.16800212 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19344 ave 19344 max 19344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19344 Ave neighs/atom = 967.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.826711e-06 -5.5134578e-06 -5.8282483e-06) to (7.7144077 7.7124701 7.7124704) with tilt (3.3761029e-13 6.8410643e-08 -1.770183e-12) triclinic box = (-5.826711e-06 -5.5148427e-06 -5.8282483e-06) to (7.7144077 7.7144074 7.7124704) with tilt (3.3761029e-13 6.8410643e-08 -1.770183e-12) triclinic box = (-5.826711e-06 -5.5148427e-06 -5.8297124e-06) to (7.7144077 7.7144074 7.7144077) with tilt (3.3761029e-13 6.8410643e-08 -1.770183e-12) triclinic box = (-5.826711e-06 -5.5148427e-06 -5.8297124e-06) to (7.7144077 7.7144074 7.7144077) with tilt (3.3769509e-13 6.8410643e-08 -1.770183e-12) triclinic box = (-5.826711e-06 -5.5148427e-06 -5.8297124e-06) to (7.7144077 7.7144074 7.7144077) with tilt (3.3769509e-13 6.8427827e-08 -1.770183e-12) triclinic box = (-5.826711e-06 -5.5148427e-06 -5.8297124e-06) to (7.7144077 7.7144074 7.7144077) with tilt (3.3769509e-13 6.8427827e-08 -1.7706276e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18006066 estimated absolute RMS force accuracy = 1.5390695e-05 estimated relative force accuracy = 1.0688246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.10118006 -11.73531 249774.22 168944.93 249857.44 -0.14747147 5197.3221 0.1571237 -11.73531 249774.22 168944.93 249857.44 -0.14747147 5197.3221 0.1571237 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19342 ave 19342 max 19342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19342 Ave neighs/atom = 967.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8281743e-06 -5.5148427e-06 -5.8297124e-06) to (7.716345 7.7144074 7.7144077) with tilt (3.3769509e-13 6.8427827e-08 -1.7706276e-12) triclinic box = (-5.8281743e-06 -5.5162276e-06 -5.8297124e-06) to (7.716345 7.7163447 7.7144077) with tilt (3.3769509e-13 6.8427827e-08 -1.7706276e-12) triclinic box = (-5.8281743e-06 -5.5162276e-06 -5.8311764e-06) to (7.716345 7.7163447 7.716345) with tilt (3.3769509e-13 6.8427827e-08 -1.7706276e-12) triclinic box = (-5.8281743e-06 -5.5162276e-06 -5.8311764e-06) to (7.716345 7.7163447 7.716345) with tilt (3.377799e-13 6.8427827e-08 -1.7706276e-12) triclinic box = (-5.8281743e-06 -5.5162276e-06 -5.8311764e-06) to (7.716345 7.7163447 7.716345) with tilt (3.377799e-13 6.8445012e-08 -1.7706276e-12) triclinic box = (-5.8281743e-06 -5.5162276e-06 -5.8311764e-06) to (7.716345 7.7163447 7.716345) with tilt (3.377799e-13 6.8445012e-08 -1.7710723e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18005805 estimated absolute RMS force accuracy = 1.5389973e-05 estimated relative force accuracy = 1.0687745e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.095505736 -11.734048 249120.78 168438.03 249203.4 -0.16133095 5217.867 0.15798793 -11.734048 249120.78 168438.03 249203.4 -0.16133095 5217.867 0.15798793 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19332 ave 19332 max 19332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19332 Ave neighs/atom = 966.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8296376e-06 -5.5162276e-06 -5.8311764e-06) to (7.7182823 7.7163447 7.716345) with tilt (3.377799e-13 6.8445012e-08 -1.7710723e-12) triclinic box = (-5.8296376e-06 -5.5176126e-06 -5.8311764e-06) to (7.7182823 7.718282 7.716345) with tilt (3.377799e-13 6.8445012e-08 -1.7710723e-12) triclinic box = (-5.8296376e-06 -5.5176126e-06 -5.8326404e-06) to (7.7182823 7.718282 7.7182823) with tilt (3.377799e-13 6.8445012e-08 -1.7710723e-12) triclinic box = (-5.8296376e-06 -5.5176126e-06 -5.8326404e-06) to (7.7182823 7.718282 7.7182823) with tilt (3.378647e-13 6.8445012e-08 -1.7710723e-12) triclinic box = (-5.8296376e-06 -5.5176126e-06 -5.8326404e-06) to (7.7182823 7.718282 7.7182823) with tilt (3.378647e-13 6.8462196e-08 -1.7710723e-12) triclinic box = (-5.8296376e-06 -5.5176126e-06 -5.8326404e-06) to (7.7182823 7.718282 7.7182823) with tilt (3.378647e-13 6.8462196e-08 -1.7715169e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18005543 estimated absolute RMS force accuracy = 1.5389252e-05 estimated relative force accuracy = 1.0687244e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.089852494 -11.732792 248468.27 167932.35 248550.81 -0.17992959 5238.5278 0.17124208 -11.732792 248468.27 167932.35 248550.81 -0.17992959 5238.5278 0.17124208 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19324 ave 19324 max 19324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19324 Ave neighs/atom = 966.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8311008e-06 -5.5176126e-06 -5.8326404e-06) to (7.7202196 7.718282 7.7182823) with tilt (3.378647e-13 6.8462196e-08 -1.7715169e-12) triclinic box = (-5.8311008e-06 -5.5189975e-06 -5.8326404e-06) to (7.7202196 7.7202193 7.7182823) with tilt (3.378647e-13 6.8462196e-08 -1.7715169e-12) triclinic box = (-5.8311008e-06 -5.5189975e-06 -5.8341044e-06) to (7.7202196 7.7202193 7.7202196) with tilt (3.378647e-13 6.8462196e-08 -1.7715169e-12) triclinic box = (-5.8311008e-06 -5.5189975e-06 -5.8341044e-06) to (7.7202196 7.7202193 7.7202196) with tilt (3.3794951e-13 6.8462196e-08 -1.7715169e-12) triclinic box = (-5.8311008e-06 -5.5189975e-06 -5.8341044e-06) to (7.7202196 7.7202193 7.7202196) with tilt (3.3794951e-13 6.847938e-08 -1.7715169e-12) triclinic box = (-5.8311008e-06 -5.5189975e-06 -5.8341044e-06) to (7.7202196 7.7202193 7.7202196) with tilt (3.3794951e-13 6.847938e-08 -1.7719616e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18005282 estimated absolute RMS force accuracy = 1.5388531e-05 estimated relative force accuracy = 1.0686743e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.084208342 -11.731529 247817.24 167428.56 247899.92 -0.15903107 5258.7273 0.16159041 -11.731529 247817.24 167428.56 247899.92 -0.15903107 5258.7273 0.16159041 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19320 ave 19320 max 19320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19320 Ave neighs/atom = 966 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8325641e-06 -5.5189975e-06 -5.8341044e-06) to (7.722157 7.7202193 7.7202196) with tilt (3.3794951e-13 6.847938e-08 -1.7719616e-12) triclinic box = (-5.8325641e-06 -5.5203825e-06 -5.8341044e-06) to (7.722157 7.7221566 7.7202196) with tilt (3.3794951e-13 6.847938e-08 -1.7719616e-12) triclinic box = (-5.8325641e-06 -5.5203825e-06 -5.8355684e-06) to (7.722157 7.7221566 7.722157) with tilt (3.3794951e-13 6.847938e-08 -1.7719616e-12) triclinic box = (-5.8325641e-06 -5.5203825e-06 -5.8355684e-06) to (7.722157 7.7221566 7.722157) with tilt (3.3803431e-13 6.847938e-08 -1.7719616e-12) triclinic box = (-5.8325641e-06 -5.5203825e-06 -5.8355684e-06) to (7.722157 7.7221566 7.722157) with tilt (3.3803431e-13 6.8496565e-08 -1.7719616e-12) triclinic box = (-5.8325641e-06 -5.5203825e-06 -5.8355684e-06) to (7.722157 7.7221566 7.722157) with tilt (3.3803431e-13 6.8496565e-08 -1.7724062e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18005021 estimated absolute RMS force accuracy = 1.5387811e-05 estimated relative force accuracy = 1.0686243e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.078584536 -11.730262 247168.32 166925.19 247250.48 -0.17280942 5279.1524 0.17693306 -11.730262 247168.32 166925.19 247250.48 -0.17280942 5279.1524 0.17693306 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19320 ave 19320 max 19320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19320 Ave neighs/atom = 966 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8340274e-06 -5.5203825e-06 -5.8355684e-06) to (7.7240943 7.7221566 7.722157) with tilt (3.3803431e-13 6.8496565e-08 -1.7724062e-12) triclinic box = (-5.8340274e-06 -5.5217674e-06 -5.8355684e-06) to (7.7240943 7.724094 7.722157) with tilt (3.3803431e-13 6.8496565e-08 -1.7724062e-12) triclinic box = (-5.8340274e-06 -5.5217674e-06 -5.8370324e-06) to (7.7240943 7.724094 7.7240943) with tilt (3.3803431e-13 6.8496565e-08 -1.7724062e-12) triclinic box = (-5.8340274e-06 -5.5217674e-06 -5.8370324e-06) to (7.7240943 7.724094 7.7240943) with tilt (3.3811912e-13 6.8496565e-08 -1.7724062e-12) triclinic box = (-5.8340274e-06 -5.5217674e-06 -5.8370324e-06) to (7.7240943 7.724094 7.7240943) with tilt (3.3811912e-13 6.8513749e-08 -1.7724062e-12) triclinic box = (-5.8340274e-06 -5.5217674e-06 -5.8370324e-06) to (7.7240943 7.724094 7.7240943) with tilt (3.3811912e-13 6.8513749e-08 -1.7728509e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18004759 estimated absolute RMS force accuracy = 1.5387091e-05 estimated relative force accuracy = 1.0685743e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.072969099 -11.728996 246520.38 166423.57 246602.53 -0.16969722 5299.5073 0.16903602 -11.728996 246520.38 166423.57 246602.53 -0.16969722 5299.5073 0.16903602 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19320 ave 19320 max 19320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19320 Ave neighs/atom = 966 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8354906e-06 -5.5217674e-06 -5.8370324e-06) to (7.7260316 7.724094 7.7240943) with tilt (3.3811912e-13 6.8513749e-08 -1.7728509e-12) triclinic box = (-5.8354906e-06 -5.5231524e-06 -5.8370324e-06) to (7.7260316 7.7260313 7.7240943) with tilt (3.3811912e-13 6.8513749e-08 -1.7728509e-12) triclinic box = (-5.8354906e-06 -5.5231524e-06 -5.8384965e-06) to (7.7260316 7.7260313 7.7260316) with tilt (3.3811912e-13 6.8513749e-08 -1.7728509e-12) triclinic box = (-5.8354906e-06 -5.5231524e-06 -5.8384965e-06) to (7.7260316 7.7260313 7.7260316) with tilt (3.3820392e-13 6.8513749e-08 -1.7728509e-12) triclinic box = (-5.8354906e-06 -5.5231524e-06 -5.8384965e-06) to (7.7260316 7.7260313 7.7260316) with tilt (3.3820392e-13 6.8530933e-08 -1.7728509e-12) triclinic box = (-5.8354906e-06 -5.5231524e-06 -5.8384965e-06) to (7.7260316 7.7260313 7.7260316) with tilt (3.3820392e-13 6.8530933e-08 -1.7732956e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18004498 estimated absolute RMS force accuracy = 1.5386372e-05 estimated relative force accuracy = 1.0685244e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.067374213 -11.727733 245873.72 165922.91 245955.65 -0.17595366 5319.6016 0.17875514 -11.727733 245873.72 165922.91 245955.65 -0.17595366 5319.6016 0.17875514 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19288 ave 19288 max 19288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19288 Ave neighs/atom = 964.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8369539e-06 -5.5231524e-06 -5.8384965e-06) to (7.7279689 7.7260313 7.7260316) with tilt (3.3820392e-13 6.8530933e-08 -1.7732956e-12) triclinic box = (-5.8369539e-06 -5.5245373e-06 -5.8384965e-06) to (7.7279689 7.7279686 7.7260316) with tilt (3.3820392e-13 6.8530933e-08 -1.7732956e-12) triclinic box = (-5.8369539e-06 -5.5245373e-06 -5.8399605e-06) to (7.7279689 7.7279686 7.7279689) with tilt (3.3820392e-13 6.8530933e-08 -1.7732956e-12) triclinic box = (-5.8369539e-06 -5.5245373e-06 -5.8399605e-06) to (7.7279689 7.7279686 7.7279689) with tilt (3.3828873e-13 6.8530933e-08 -1.7732956e-12) triclinic box = (-5.8369539e-06 -5.5245373e-06 -5.8399605e-06) to (7.7279689 7.7279686 7.7279689) with tilt (3.3828873e-13 6.8548117e-08 -1.7732956e-12) triclinic box = (-5.8369539e-06 -5.5245373e-06 -5.8399605e-06) to (7.7279689 7.7279686 7.7279689) with tilt (3.3828873e-13 6.8548117e-08 -1.7737402e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18004237 estimated absolute RMS force accuracy = 1.5385654e-05 estimated relative force accuracy = 1.0684746e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.061791171 -11.726461 245229.04 165423.42 245310.91 -0.17615487 5339.7247 0.17832897 -11.726461 245229.04 165423.42 245310.91 -0.17615487 5339.7247 0.17832897 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19288 ave 19288 max 19288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19288 Ave neighs/atom = 964.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8384171e-06 -5.5245373e-06 -5.8399605e-06) to (7.7299062 7.7279686 7.7279689) with tilt (3.3828873e-13 6.8548117e-08 -1.7737402e-12) triclinic box = (-5.8384171e-06 -5.5259222e-06 -5.8399605e-06) to (7.7299062 7.7299059 7.7279689) with tilt (3.3828873e-13 6.8548117e-08 -1.7737402e-12) triclinic box = (-5.8384171e-06 -5.5259222e-06 -5.8414245e-06) to (7.7299062 7.7299059 7.7299062) with tilt (3.3828873e-13 6.8548117e-08 -1.7737402e-12) triclinic box = (-5.8384171e-06 -5.5259222e-06 -5.8414245e-06) to (7.7299062 7.7299059 7.7299062) with tilt (3.3837353e-13 6.8548117e-08 -1.7737402e-12) triclinic box = (-5.8384171e-06 -5.5259222e-06 -5.8414245e-06) to (7.7299062 7.7299059 7.7299062) with tilt (3.3837353e-13 6.8565302e-08 -1.7737402e-12) triclinic box = (-5.8384171e-06 -5.5259222e-06 -5.8414245e-06) to (7.7299062 7.7299059 7.7299062) with tilt (3.3837353e-13 6.8565302e-08 -1.7741849e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18003976 estimated absolute RMS force accuracy = 1.5384937e-05 estimated relative force accuracy = 1.0684247e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.056223299 -11.725187 244585.78 164925.98 244667.38 -0.18330096 5359.9266 0.18425122 -11.725187 244585.78 164925.98 244667.38 -0.18330096 5359.9266 0.18425122 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19280 ave 19280 max 19280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19280 Ave neighs/atom = 964 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8398804e-06 -5.5259222e-06 -5.8414245e-06) to (7.7318436 7.7299059 7.7299062) with tilt (3.3837353e-13 6.8565302e-08 -1.7741849e-12) triclinic box = (-5.8398804e-06 -5.5273072e-06 -5.8414245e-06) to (7.7318436 7.7318432 7.7299062) with tilt (3.3837353e-13 6.8565302e-08 -1.7741849e-12) triclinic box = (-5.8398804e-06 -5.5273072e-06 -5.8428885e-06) to (7.7318436 7.7318432 7.7318436) with tilt (3.3837353e-13 6.8565302e-08 -1.7741849e-12) triclinic box = (-5.8398804e-06 -5.5273072e-06 -5.8428885e-06) to (7.7318436 7.7318432 7.7318436) with tilt (3.3845834e-13 6.8565302e-08 -1.7741849e-12) triclinic box = (-5.8398804e-06 -5.5273072e-06 -5.8428885e-06) to (7.7318436 7.7318432 7.7318436) with tilt (3.3845834e-13 6.8582486e-08 -1.7741849e-12) triclinic box = (-5.8398804e-06 -5.5273072e-06 -5.8428885e-06) to (7.7318436 7.7318432 7.7318436) with tilt (3.3845834e-13 6.8582486e-08 -1.7746295e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18003715 estimated absolute RMS force accuracy = 1.538422e-05 estimated relative force accuracy = 1.068375e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.050670946 -11.723919 243944.06 164427.99 244024.74 -0.17678243 5379.4747 0.17915134 -11.723919 243944.06 164427.99 244024.74 -0.17678243 5379.4747 0.17915134 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19280 ave 19280 max 19280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19280 Ave neighs/atom = 964 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8413437e-06 -5.5273072e-06 -5.8428885e-06) to (7.7337809 7.7318432 7.7318436) with tilt (3.3845834e-13 6.8582486e-08 -1.7746295e-12) triclinic box = (-5.8413437e-06 -5.5286921e-06 -5.8428885e-06) to (7.7337809 7.7337806 7.7318436) with tilt (3.3845834e-13 6.8582486e-08 -1.7746295e-12) triclinic box = (-5.8413437e-06 -5.5286921e-06 -5.8443525e-06) to (7.7337809 7.7337806 7.7337809) with tilt (3.3845834e-13 6.8582486e-08 -1.7746295e-12) triclinic box = (-5.8413437e-06 -5.5286921e-06 -5.8443525e-06) to (7.7337809 7.7337806 7.7337809) with tilt (3.3854315e-13 6.8582486e-08 -1.7746295e-12) triclinic box = (-5.8413437e-06 -5.5286921e-06 -5.8443525e-06) to (7.7337809 7.7337806 7.7337809) with tilt (3.3854315e-13 6.859967e-08 -1.7746295e-12) triclinic box = (-5.8413437e-06 -5.5286921e-06 -5.8443525e-06) to (7.7337809 7.7337806 7.7337809) with tilt (3.3854315e-13 6.859967e-08 -1.7750742e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18003454 estimated absolute RMS force accuracy = 1.5383504e-05 estimated relative force accuracy = 1.0683252e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.045136843 -11.722645 243303.31 163932.7 243384.76 -0.18165983 5399.4557 0.18945916 -11.722645 243303.31 163932.7 243384.76 -0.18165983 5399.4557 0.18945916 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19280 ave 19280 max 19280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19280 Ave neighs/atom = 964 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8428069e-06 -5.5286921e-06 -5.8443525e-06) to (7.7357182 7.7337806 7.7337809) with tilt (3.3854315e-13 6.859967e-08 -1.7750742e-12) triclinic box = (-5.8428069e-06 -5.5300771e-06 -5.8443525e-06) to (7.7357182 7.7357179 7.7337809) with tilt (3.3854315e-13 6.859967e-08 -1.7750742e-12) triclinic box = (-5.8428069e-06 -5.5300771e-06 -5.8458165e-06) to (7.7357182 7.7357179 7.7357182) with tilt (3.3854315e-13 6.859967e-08 -1.7750742e-12) triclinic box = (-5.8428069e-06 -5.5300771e-06 -5.8458165e-06) to (7.7357182 7.7357179 7.7357182) with tilt (3.3862795e-13 6.859967e-08 -1.7750742e-12) triclinic box = (-5.8428069e-06 -5.5300771e-06 -5.8458165e-06) to (7.7357182 7.7357179 7.7357182) with tilt (3.3862795e-13 6.8616855e-08 -1.7750742e-12) triclinic box = (-5.8428069e-06 -5.5300771e-06 -5.8458165e-06) to (7.7357182 7.7357179 7.7357182) with tilt (3.3862795e-13 6.8616855e-08 -1.7755189e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18003193 estimated absolute RMS force accuracy = 1.5382789e-05 estimated relative force accuracy = 1.0682756e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.039610367 -11.721365 242664.3 163437.86 242745.3 -0.18321948 5419.3235 0.18908958 -11.721365 242664.3 163437.86 242745.3 -0.18321948 5419.3235 0.18908958 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19280 ave 19280 max 19280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19280 Ave neighs/atom = 964 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8442702e-06 -5.5300771e-06 -5.8458165e-06) to (7.7376555 7.7357179 7.7357182) with tilt (3.3862795e-13 6.8616855e-08 -1.7755189e-12) triclinic box = (-5.8442702e-06 -5.531462e-06 -5.8458165e-06) to (7.7376555 7.7376552 7.7357182) with tilt (3.3862795e-13 6.8616855e-08 -1.7755189e-12) triclinic box = (-5.8442702e-06 -5.531462e-06 -5.8472806e-06) to (7.7376555 7.7376552 7.7376555) with tilt (3.3862795e-13 6.8616855e-08 -1.7755189e-12) triclinic box = (-5.8442702e-06 -5.531462e-06 -5.8472806e-06) to (7.7376555 7.7376552 7.7376555) with tilt (3.3871276e-13 6.8616855e-08 -1.7755189e-12) triclinic box = (-5.8442702e-06 -5.531462e-06 -5.8472806e-06) to (7.7376555 7.7376552 7.7376555) with tilt (3.3871276e-13 6.8634039e-08 -1.7755189e-12) triclinic box = (-5.8442702e-06 -5.531462e-06 -5.8472806e-06) to (7.7376555 7.7376552 7.7376555) with tilt (3.3871276e-13 6.8634039e-08 -1.7759635e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18002932 estimated absolute RMS force accuracy = 1.5382074e-05 estimated relative force accuracy = 1.0682259e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.034103075 -11.720083 242027.07 162944.9 242107.88 -0.20150555 5438.7011 0.19645301 -11.720083 242027.07 162944.9 242107.88 -0.20150555 5438.7011 0.19645301 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19264 ave 19264 max 19264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19264 Ave neighs/atom = 963.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8457335e-06 -5.531462e-06 -5.8472806e-06) to (7.7395928 7.7376552 7.7376555) with tilt (3.3871276e-13 6.8634039e-08 -1.7759635e-12) triclinic box = (-5.8457335e-06 -5.532847e-06 -5.8472806e-06) to (7.7395928 7.7395925 7.7376555) with tilt (3.3871276e-13 6.8634039e-08 -1.7759635e-12) triclinic box = (-5.8457335e-06 -5.532847e-06 -5.8487446e-06) to (7.7395928 7.7395925 7.7395928) with tilt (3.3871276e-13 6.8634039e-08 -1.7759635e-12) triclinic box = (-5.8457335e-06 -5.532847e-06 -5.8487446e-06) to (7.7395928 7.7395925 7.7395928) with tilt (3.3879756e-13 6.8634039e-08 -1.7759635e-12) triclinic box = (-5.8457335e-06 -5.532847e-06 -5.8487446e-06) to (7.7395928 7.7395925 7.7395928) with tilt (3.3879756e-13 6.8651223e-08 -1.7759635e-12) triclinic box = (-5.8457335e-06 -5.532847e-06 -5.8487446e-06) to (7.7395928 7.7395925 7.7395928) with tilt (3.3879756e-13 6.8651223e-08 -1.7764082e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18002672 estimated absolute RMS force accuracy = 1.538136e-05 estimated relative force accuracy = 1.0681763e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.028606524 -11.718808 241390.54 162453.31 241471.52 -0.20427271 5458.4039 0.20447556 -11.718808 241390.54 162453.31 241471.52 -0.20427271 5458.4039 0.20447556 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19200 ave 19200 max 19200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19200 Ave neighs/atom = 960 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8471967e-06 -5.532847e-06 -5.8487446e-06) to (7.7415302 7.7395925 7.7395928) with tilt (3.3879756e-13 6.8651223e-08 -1.7764082e-12) triclinic box = (-5.8471967e-06 -5.5342319e-06 -5.8487446e-06) to (7.7415302 7.7415298 7.7395928) with tilt (3.3879756e-13 6.8651223e-08 -1.7764082e-12) triclinic box = (-5.8471967e-06 -5.5342319e-06 -5.8502086e-06) to (7.7415302 7.7415298 7.7415302) with tilt (3.3879756e-13 6.8651223e-08 -1.7764082e-12) triclinic box = (-5.8471967e-06 -5.5342319e-06 -5.8502086e-06) to (7.7415302 7.7415298 7.7415302) with tilt (3.3888237e-13 6.8651223e-08 -1.7764082e-12) triclinic box = (-5.8471967e-06 -5.5342319e-06 -5.8502086e-06) to (7.7415302 7.7415298 7.7415302) with tilt (3.3888237e-13 6.8668407e-08 -1.7764082e-12) triclinic box = (-5.8471967e-06 -5.5342319e-06 -5.8502086e-06) to (7.7415302 7.7415298 7.7415302) with tilt (3.3888237e-13 6.8668407e-08 -1.7768528e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18002411 estimated absolute RMS force accuracy = 1.5380647e-05 estimated relative force accuracy = 1.0681268e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.023126168 -11.717528 240756.17 161962.24 240836.54 -0.19704833 5477.9724 0.17812433 -11.717528 240756.17 161962.24 240836.54 -0.19704833 5477.9724 0.17812433 Loop time of 3.31e-07 on 1 procs for 0 steps with 20 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19166 ave 19166 max 19166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19166 Ave neighs/atom = 958.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.84866e-06 -5.5342319e-06 -5.8502086e-06) to (7.7434675 7.7415298 7.7415302) with tilt (3.3888237e-13 6.8668407e-08 -1.7768528e-12) triclinic box = (-5.84866e-06 -5.5356168e-06 -5.8502086e-06) to (7.7434675 7.7434672 7.7415302) with tilt (3.3888237e-13 6.8668407e-08 -1.7768528e-12) triclinic box = (-5.84866e-06 -5.5356168e-06 -5.8516726e-06) to (7.7434675 7.7434672 7.7434675) with tilt (3.3888237e-13 6.8668407e-08 -1.7768528e-12) triclinic box = (-5.84866e-06 -5.5356168e-06 -5.8516726e-06) to (7.7434675 7.7434672 7.7434675) with tilt (3.3896717e-13 6.8668407e-08 -1.7768528e-12) triclinic box = (-5.84866e-06 -5.5356168e-06 -5.8516726e-06) to (7.7434675 7.7434672 7.7434675) with tilt (3.3896717e-13 6.8685592e-08 -1.7768528e-12) triclinic box = (-5.84866e-06 -5.5356168e-06 -5.8516726e-06) to (7.7434675 7.7434672 7.7434675) with tilt (3.3896717e-13 6.8685592e-08 -1.7772975e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1800215 estimated absolute RMS force accuracy = 1.5379934e-05 estimated relative force accuracy = 1.0680773e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.017657588 -11.71624 240122.84 161472.8 240203.34 -0.192621 5497.4408 0.18478695 -11.71624 240122.84 161472.8 240203.34 -0.192621 5497.4408 0.18478695 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19156 ave 19156 max 19156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19156 Ave neighs/atom = 957.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8501232e-06 -5.5356168e-06 -5.8516726e-06) to (7.7454048 7.7434672 7.7434675) with tilt (3.3896717e-13 6.8685592e-08 -1.7772975e-12) triclinic box = (-5.8501232e-06 -5.5370018e-06 -5.8516726e-06) to (7.7454048 7.7454045 7.7434675) with tilt (3.3896717e-13 6.8685592e-08 -1.7772975e-12) triclinic box = (-5.8501232e-06 -5.5370018e-06 -5.8531366e-06) to (7.7454048 7.7454045 7.7454048) with tilt (3.3896717e-13 6.8685592e-08 -1.7772975e-12) triclinic box = (-5.8501232e-06 -5.5370018e-06 -5.8531366e-06) to (7.7454048 7.7454045 7.7454048) with tilt (3.3905198e-13 6.8685592e-08 -1.7772975e-12) triclinic box = (-5.8501232e-06 -5.5370018e-06 -5.8531366e-06) to (7.7454048 7.7454045 7.7454048) with tilt (3.3905198e-13 6.8702776e-08 -1.7772975e-12) triclinic box = (-5.8501232e-06 -5.5370018e-06 -5.8531366e-06) to (7.7454048 7.7454045 7.7454048) with tilt (3.3905198e-13 6.8702776e-08 -1.7777421e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1800189 estimated absolute RMS force accuracy = 1.5379222e-05 estimated relative force accuracy = 1.0680279e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.012210359 -11.714958 239490.8 160983.96 239571.02 -0.19346745 5516.8511 0.20294646 -11.714958 239490.8 160983.96 239571.02 -0.19346745 5516.8511 0.20294646 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19116 ave 19116 max 19116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19116 Ave neighs/atom = 955.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8515865e-06 -5.5370018e-06 -5.8531366e-06) to (7.7473421 7.7454045 7.7454048) with tilt (3.3905198e-13 6.8702776e-08 -1.7777421e-12) triclinic box = (-5.8515865e-06 -5.5383867e-06 -5.8531366e-06) to (7.7473421 7.7473418 7.7454048) with tilt (3.3905198e-13 6.8702776e-08 -1.7777421e-12) triclinic box = (-5.8515865e-06 -5.5383867e-06 -5.8546006e-06) to (7.7473421 7.7473418 7.7473421) with tilt (3.3905198e-13 6.8702776e-08 -1.7777421e-12) triclinic box = (-5.8515865e-06 -5.5383867e-06 -5.8546006e-06) to (7.7473421 7.7473418 7.7473421) with tilt (3.3913678e-13 6.8702776e-08 -1.7777421e-12) triclinic box = (-5.8515865e-06 -5.5383867e-06 -5.8546006e-06) to (7.7473421 7.7473418 7.7473421) with tilt (3.3913678e-13 6.871996e-08 -1.7777421e-12) triclinic box = (-5.8515865e-06 -5.5383867e-06 -5.8546006e-06) to (7.7473421 7.7473418 7.7473421) with tilt (3.3913678e-13 6.871996e-08 -1.7781868e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001629 estimated absolute RMS force accuracy = 1.5378511e-05 estimated relative force accuracy = 1.0679785e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.0067681453 -11.713677 238860.46 160496.53 238940.5 -0.18812486 5536.1007 0.21259234 -11.713677 238860.46 160496.53 238940.5 -0.18812486 5536.1007 0.21259234 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19064 ave 19064 max 19064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19064 Ave neighs/atom = 953.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8530498e-06 -5.5383867e-06 -5.8546006e-06) to (7.7492794 7.7473418 7.7473421) with tilt (3.3913678e-13 6.871996e-08 -1.7781868e-12) triclinic box = (-5.8530498e-06 -5.5397717e-06 -5.8546006e-06) to (7.7492794 7.7492791 7.7473421) with tilt (3.3913678e-13 6.871996e-08 -1.7781868e-12) triclinic box = (-5.8530498e-06 -5.5397717e-06 -5.8560647e-06) to (7.7492794 7.7492791 7.7492794) with tilt (3.3913678e-13 6.871996e-08 -1.7781868e-12) triclinic box = (-5.8530498e-06 -5.5397717e-06 -5.8560647e-06) to (7.7492794 7.7492791 7.7492794) with tilt (3.3922159e-13 6.871996e-08 -1.7781868e-12) triclinic box = (-5.8530498e-06 -5.5397717e-06 -5.8560647e-06) to (7.7492794 7.7492791 7.7492794) with tilt (3.3922159e-13 6.8737145e-08 -1.7781868e-12) triclinic box = (-5.8530498e-06 -5.5397717e-06 -5.8560647e-06) to (7.7492794 7.7492791 7.7492794) with tilt (3.3922159e-13 6.8737145e-08 -1.7786315e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001369 estimated absolute RMS force accuracy = 1.53778e-05 estimated relative force accuracy = 1.0679291e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.0017337574 -11.712381 238231.79 160010.68 238311.59 -0.21330646 5555.4929 0.21090504 -11.712381 238231.79 160010.68 238311.59 -0.21330646 5555.4929 0.21090504 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19040 ave 19040 max 19040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19040 Ave neighs/atom = 952 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.854513e-06 -5.5397717e-06 -5.8560647e-06) to (7.7512168 7.7492791 7.7492794) with tilt (3.3922159e-13 6.8737145e-08 -1.7786315e-12) triclinic box = (-5.854513e-06 -5.5411566e-06 -5.8560647e-06) to (7.7512168 7.7512164 7.7492794) with tilt (3.3922159e-13 6.8737145e-08 -1.7786315e-12) triclinic box = (-5.854513e-06 -5.5411566e-06 -5.8575287e-06) to (7.7512168 7.7512164 7.7512168) with tilt (3.3922159e-13 6.8737145e-08 -1.7786315e-12) triclinic box = (-5.854513e-06 -5.5411566e-06 -5.8575287e-06) to (7.7512168 7.7512164 7.7512168) with tilt (3.3930639e-13 6.8737145e-08 -1.7786315e-12) triclinic box = (-5.854513e-06 -5.5411566e-06 -5.8575287e-06) to (7.7512168 7.7512164 7.7512168) with tilt (3.3930639e-13 6.8754329e-08 -1.7786315e-12) triclinic box = (-5.854513e-06 -5.5411566e-06 -5.8575287e-06) to (7.7512168 7.7512164 7.7512168) with tilt (3.3930639e-13 6.8754329e-08 -1.7790761e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001109 estimated absolute RMS force accuracy = 1.5377091e-05 estimated relative force accuracy = 1.0678798e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.0058904098 -11.711092 237604.03 159525.55 237683.97 -0.20562076 5574.554 0.19768401 -11.711092 237604.03 159525.55 237683.97 -0.20562076 5574.554 0.19768401 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19024 ave 19024 max 19024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19024 Ave neighs/atom = 951.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8559763e-06 -5.5411566e-06 -5.8575287e-06) to (7.7531541 7.7512164 7.7512168) with tilt (3.3930639e-13 6.8754329e-08 -1.7790761e-12) triclinic box = (-5.8559763e-06 -5.5425416e-06 -5.8575287e-06) to (7.7531541 7.7531538 7.7512168) with tilt (3.3930639e-13 6.8754329e-08 -1.7790761e-12) triclinic box = (-5.8559763e-06 -5.5425416e-06 -5.8589927e-06) to (7.7531541 7.7531538 7.7531541) with tilt (3.3930639e-13 6.8754329e-08 -1.7790761e-12) triclinic box = (-5.8559763e-06 -5.5425416e-06 -5.8589927e-06) to (7.7531541 7.7531538 7.7531541) with tilt (3.393912e-13 6.8754329e-08 -1.7790761e-12) triclinic box = (-5.8559763e-06 -5.5425416e-06 -5.8589927e-06) to (7.7531541 7.7531538 7.7531541) with tilt (3.393912e-13 6.8771513e-08 -1.7790761e-12) triclinic box = (-5.8559763e-06 -5.5425416e-06 -5.8589927e-06) to (7.7531541 7.7531538 7.7531541) with tilt (3.393912e-13 6.8771513e-08 -1.7795208e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18000848 estimated absolute RMS force accuracy = 1.5376381e-05 estimated relative force accuracy = 1.0678306e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.011284443 -11.709806 236977.74 159041.57 237057.2 -0.2049026 5593.5817 0.20512927 -11.709806 236977.74 159041.57 237057.2 -0.2049026 5593.5817 0.20512927 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19024 ave 19024 max 19024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19024 Ave neighs/atom = 951.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8574396e-06 -5.5425416e-06 -5.8589927e-06) to (7.7550914 7.7531538 7.7531541) with tilt (3.393912e-13 6.8771513e-08 -1.7795208e-12) triclinic box = (-5.8574396e-06 -5.5439265e-06 -5.8589927e-06) to (7.7550914 7.7550911 7.7531541) with tilt (3.393912e-13 6.8771513e-08 -1.7795208e-12) triclinic box = (-5.8574396e-06 -5.5439265e-06 -5.8604567e-06) to (7.7550914 7.7550911 7.7550914) with tilt (3.393912e-13 6.8771513e-08 -1.7795208e-12) triclinic box = (-5.8574396e-06 -5.5439265e-06 -5.8604567e-06) to (7.7550914 7.7550911 7.7550914) with tilt (3.39476e-13 6.8771513e-08 -1.7795208e-12) triclinic box = (-5.8574396e-06 -5.5439265e-06 -5.8604567e-06) to (7.7550914 7.7550911 7.7550914) with tilt (3.39476e-13 6.8788697e-08 -1.7795208e-12) triclinic box = (-5.8574396e-06 -5.5439265e-06 -5.8604567e-06) to (7.7550914 7.7550911 7.7550914) with tilt (3.39476e-13 6.8788697e-08 -1.7799654e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18000588 estimated absolute RMS force accuracy = 1.5375673e-05 estimated relative force accuracy = 1.0677814e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.016670463 -11.708509 236353.42 158559.07 236432.74 -0.20529087 5612.718 0.20859053 -11.708509 236353.42 158559.07 236432.74 -0.20529087 5612.718 0.20859053 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19020 ave 19020 max 19020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19020 Ave neighs/atom = 951 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8589028e-06 -5.5439265e-06 -5.8604567e-06) to (7.7570287 7.7550911 7.7550914) with tilt (3.39476e-13 6.8788697e-08 -1.7799654e-12) triclinic box = (-5.8589028e-06 -5.5453114e-06 -5.8604567e-06) to (7.7570287 7.7570284 7.7550914) with tilt (3.39476e-13 6.8788697e-08 -1.7799654e-12) triclinic box = (-5.8589028e-06 -5.5453114e-06 -5.8619207e-06) to (7.7570287 7.7570284 7.7570287) with tilt (3.39476e-13 6.8788697e-08 -1.7799654e-12) triclinic box = (-5.8589028e-06 -5.5453114e-06 -5.8619207e-06) to (7.7570287 7.7570284 7.7570287) with tilt (3.3956081e-13 6.8788697e-08 -1.7799654e-12) triclinic box = (-5.8589028e-06 -5.5453114e-06 -5.8619207e-06) to (7.7570287 7.7570284 7.7570287) with tilt (3.3956081e-13 6.8805882e-08 -1.7799654e-12) triclinic box = (-5.8589028e-06 -5.5453114e-06 -5.8619207e-06) to (7.7570287 7.7570284 7.7570287) with tilt (3.3956081e-13 6.8805882e-08 -1.7804101e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18000328 estimated absolute RMS force accuracy = 1.5374965e-05 estimated relative force accuracy = 1.0677322e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.022050196 -11.707214 235729.91 158077.63 235809.22 -0.21439727 5631.7835 0.2074309 -11.707214 235729.91 158077.63 235809.22 -0.21439727 5631.7835 0.2074309 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18988 ave 18988 max 18988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18988 Ave neighs/atom = 949.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8603661e-06 -5.5453114e-06 -5.8619207e-06) to (7.758966 7.7570284 7.7570287) with tilt (3.3956081e-13 6.8805882e-08 -1.7804101e-12) triclinic box = (-5.8603661e-06 -5.5466964e-06 -5.8619207e-06) to (7.758966 7.7589657 7.7570287) with tilt (3.3956081e-13 6.8805882e-08 -1.7804101e-12) triclinic box = (-5.8603661e-06 -5.5466964e-06 -5.8633847e-06) to (7.758966 7.7589657 7.758966) with tilt (3.3956081e-13 6.8805882e-08 -1.7804101e-12) triclinic box = (-5.8603661e-06 -5.5466964e-06 -5.8633847e-06) to (7.758966 7.7589657 7.758966) with tilt (3.3964562e-13 6.8805882e-08 -1.7804101e-12) triclinic box = (-5.8603661e-06 -5.5466964e-06 -5.8633847e-06) to (7.758966 7.7589657 7.758966) with tilt (3.3964562e-13 6.8823066e-08 -1.7804101e-12) triclinic box = (-5.8603661e-06 -5.5466964e-06 -5.8633847e-06) to (7.758966 7.7589657 7.758966) with tilt (3.3964562e-13 6.8823066e-08 -1.7808547e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18000068 estimated absolute RMS force accuracy = 1.5374258e-05 estimated relative force accuracy = 1.0676831e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.027414682 -11.70592 235108 157596.96 235187.09 -0.2150652 5650.7388 0.23114166 -11.70592 235108 157596.96 235187.09 -0.2150652 5650.7388 0.23114166 Loop time of 5.61e-07 on 1 procs for 0 steps with 20 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18988 ave 18988 max 18988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18988 Ave neighs/atom = 949.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8618293e-06 -5.5466964e-06 -5.8633847e-06) to (7.7609034 7.7589657 7.758966) with tilt (3.3964562e-13 6.8823066e-08 -1.7808547e-12) triclinic box = (-5.8618293e-06 -5.5480813e-06 -5.8633847e-06) to (7.7609034 7.760903 7.758966) with tilt (3.3964562e-13 6.8823066e-08 -1.7808547e-12) triclinic box = (-5.8618293e-06 -5.5480813e-06 -5.8648488e-06) to (7.7609034 7.760903 7.7609034) with tilt (3.3964562e-13 6.8823066e-08 -1.7808547e-12) triclinic box = (-5.8618293e-06 -5.5480813e-06 -5.8648488e-06) to (7.7609034 7.760903 7.7609034) with tilt (3.3973042e-13 6.8823066e-08 -1.7808547e-12) triclinic box = (-5.8618293e-06 -5.5480813e-06 -5.8648488e-06) to (7.7609034 7.760903 7.7609034) with tilt (3.3973042e-13 6.884025e-08 -1.7808547e-12) triclinic box = (-5.8618293e-06 -5.5480813e-06 -5.8648488e-06) to (7.7609034 7.760903 7.7609034) with tilt (3.3973042e-13 6.884025e-08 -1.7812994e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17999808 estimated absolute RMS force accuracy = 1.5373551e-05 estimated relative force accuracy = 1.067634e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.032767287 -11.704621 234487.88 157117.76 234566.73 -0.20096043 5669.6563 0.2111332 -11.704621 234487.88 157117.76 234566.73 -0.20096043 5669.6563 0.2111332 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18964 ave 18964 max 18964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18964 Ave neighs/atom = 948.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8632926e-06 -5.5480813e-06 -5.8648488e-06) to (7.7628407 7.760903 7.7609034) with tilt (3.3973042e-13 6.884025e-08 -1.7812994e-12) triclinic box = (-5.8632926e-06 -5.5494663e-06 -5.8648488e-06) to (7.7628407 7.7628404 7.7609034) with tilt (3.3973042e-13 6.884025e-08 -1.7812994e-12) triclinic box = (-5.8632926e-06 -5.5494663e-06 -5.8663128e-06) to (7.7628407 7.7628404 7.7628407) with tilt (3.3973042e-13 6.884025e-08 -1.7812994e-12) triclinic box = (-5.8632926e-06 -5.5494663e-06 -5.8663128e-06) to (7.7628407 7.7628404 7.7628407) with tilt (3.3981523e-13 6.884025e-08 -1.7812994e-12) triclinic box = (-5.8632926e-06 -5.5494663e-06 -5.8663128e-06) to (7.7628407 7.7628404 7.7628407) with tilt (3.3981523e-13 6.8857435e-08 -1.7812994e-12) triclinic box = (-5.8632926e-06 -5.5494663e-06 -5.8663128e-06) to (7.7628407 7.7628404 7.7628407) with tilt (3.3981523e-13 6.8857435e-08 -1.7817441e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17999548 estimated absolute RMS force accuracy = 1.5372845e-05 estimated relative force accuracy = 1.067585e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.038115317 -11.703323 233868.74 156639.52 233947.44 -0.22465963 5688.5405 0.22436859 -11.703323 233868.74 156639.52 233947.44 -0.22465963 5688.5405 0.22436859 Loop time of 3.31e-07 on 1 procs for 0 steps with 20 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18944 ave 18944 max 18944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18944 Ave neighs/atom = 947.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8647559e-06 -5.5494663e-06 -5.8663128e-06) to (7.764778 7.7628404 7.7628407) with tilt (3.3981523e-13 6.8857435e-08 -1.7817441e-12) triclinic box = (-5.8647559e-06 -5.5508512e-06 -5.8663128e-06) to (7.764778 7.7647777 7.7628407) with tilt (3.3981523e-13 6.8857435e-08 -1.7817441e-12) triclinic box = (-5.8647559e-06 -5.5508512e-06 -5.8677768e-06) to (7.764778 7.7647777 7.764778) with tilt (3.3981523e-13 6.8857435e-08 -1.7817441e-12) triclinic box = (-5.8647559e-06 -5.5508512e-06 -5.8677768e-06) to (7.764778 7.7647777 7.764778) with tilt (3.3990003e-13 6.8857435e-08 -1.7817441e-12) triclinic box = (-5.8647559e-06 -5.5508512e-06 -5.8677768e-06) to (7.764778 7.7647777 7.764778) with tilt (3.3990003e-13 6.8874619e-08 -1.7817441e-12) triclinic box = (-5.8647559e-06 -5.5508512e-06 -5.8677768e-06) to (7.764778 7.7647777 7.764778) with tilt (3.3990003e-13 6.8874619e-08 -1.7821887e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17999288 estimated absolute RMS force accuracy = 1.537214e-05 estimated relative force accuracy = 1.0675361e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.043452379 -11.702019 233251.48 156162.79 233329.82 -0.23370973 5706.8884 0.22106266 -11.702019 233251.48 156162.79 233329.82 -0.23370973 5706.8884 0.22106266 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18936 ave 18936 max 18936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18936 Ave neighs/atom = 946.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8662191e-06 -5.5508512e-06 -5.8677768e-06) to (7.7667153 7.7647777 7.764778) with tilt (3.3990003e-13 6.8874619e-08 -1.7821887e-12) triclinic box = (-5.8662191e-06 -5.5522362e-06 -5.8677768e-06) to (7.7667153 7.766715 7.764778) with tilt (3.3990003e-13 6.8874619e-08 -1.7821887e-12) triclinic box = (-5.8662191e-06 -5.5522362e-06 -5.8692408e-06) to (7.7667153 7.766715 7.7667153) with tilt (3.3990003e-13 6.8874619e-08 -1.7821887e-12) triclinic box = (-5.8662191e-06 -5.5522362e-06 -5.8692408e-06) to (7.7667153 7.766715 7.7667153) with tilt (3.3998484e-13 6.8874619e-08 -1.7821887e-12) triclinic box = (-5.8662191e-06 -5.5522362e-06 -5.8692408e-06) to (7.7667153 7.766715 7.7667153) with tilt (3.3998484e-13 6.8891803e-08 -1.7821887e-12) triclinic box = (-5.8662191e-06 -5.5522362e-06 -5.8692408e-06) to (7.7667153 7.766715 7.7667153) with tilt (3.3998484e-13 6.8891803e-08 -1.7826334e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17999028 estimated absolute RMS force accuracy = 1.5371436e-05 estimated relative force accuracy = 1.0674871e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.048773641 -11.70072 232635.32 155687.02 232713.67 -0.2260919 5725.285 0.2167354 -11.70072 232635.32 155687.02 232713.67 -0.2260919 5725.285 0.2167354 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18936 ave 18936 max 18936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18936 Ave neighs/atom = 946.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8676824e-06 -5.5522362e-06 -5.8692408e-06) to (7.7686526 7.766715 7.7667153) with tilt (3.3998484e-13 6.8891803e-08 -1.7826334e-12) triclinic box = (-5.8676824e-06 -5.5536211e-06 -5.8692408e-06) to (7.7686526 7.7686523 7.7667153) with tilt (3.3998484e-13 6.8891803e-08 -1.7826334e-12) triclinic box = (-5.8676824e-06 -5.5536211e-06 -5.8707048e-06) to (7.7686526 7.7686523 7.7686526) with tilt (3.3998484e-13 6.8891803e-08 -1.7826334e-12) triclinic box = (-5.8676824e-06 -5.5536211e-06 -5.8707048e-06) to (7.7686526 7.7686523 7.7686526) with tilt (3.4006964e-13 6.8891803e-08 -1.7826334e-12) triclinic box = (-5.8676824e-06 -5.5536211e-06 -5.8707048e-06) to (7.7686526 7.7686523 7.7686526) with tilt (3.4006964e-13 6.8908987e-08 -1.7826334e-12) triclinic box = (-5.8676824e-06 -5.5536211e-06 -5.8707048e-06) to (7.7686526 7.7686523 7.7686526) with tilt (3.4006964e-13 6.8908987e-08 -1.783078e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17998768 estimated absolute RMS force accuracy = 1.5370732e-05 estimated relative force accuracy = 1.0674382e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.054093752 -11.699413 232020.63 155212.59 232098.77 -0.21868305 5743.8553 0.21908481 -11.699413 232020.63 155212.59 232098.77 -0.21868305 5743.8553 0.21908481 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18936 ave 18936 max 18936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18936 Ave neighs/atom = 946.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8691457e-06 -5.5536211e-06 -5.8707048e-06) to (7.77059 7.7686523 7.7686526) with tilt (3.4006964e-13 6.8908987e-08 -1.783078e-12) triclinic box = (-5.8691457e-06 -5.555006e-06 -5.8707048e-06) to (7.77059 7.7705896 7.7686526) with tilt (3.4006964e-13 6.8908987e-08 -1.783078e-12) triclinic box = (-5.8691457e-06 -5.555006e-06 -5.8721688e-06) to (7.77059 7.7705896 7.77059) with tilt (3.4006964e-13 6.8908987e-08 -1.783078e-12) triclinic box = (-5.8691457e-06 -5.555006e-06 -5.8721688e-06) to (7.77059 7.7705896 7.77059) with tilt (3.4015445e-13 6.8908987e-08 -1.783078e-12) triclinic box = (-5.8691457e-06 -5.555006e-06 -5.8721688e-06) to (7.77059 7.7705896 7.77059) with tilt (3.4015445e-13 6.8926172e-08 -1.783078e-12) triclinic box = (-5.8691457e-06 -5.555006e-06 -5.8721688e-06) to (7.77059 7.7705896 7.77059) with tilt (3.4015445e-13 6.8926172e-08 -1.7835227e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17998508 estimated absolute RMS force accuracy = 1.5370029e-05 estimated relative force accuracy = 1.0673894e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.059398956 -11.698107 231407.12 154739.35 231485.17 -0.2161135 5762.3149 0.21952648 -11.698107 231407.12 154739.35 231485.17 -0.2161135 5762.3149 0.21952648 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18920 ave 18920 max 18920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18920 Ave neighs/atom = 946 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8706089e-06 -5.555006e-06 -5.8721688e-06) to (7.7725273 7.7705896 7.77059) with tilt (3.4015445e-13 6.8926172e-08 -1.7835227e-12) triclinic box = (-5.8706089e-06 -5.556391e-06 -5.8721688e-06) to (7.7725273 7.772527 7.77059) with tilt (3.4015445e-13 6.8926172e-08 -1.7835227e-12) triclinic box = (-5.8706089e-06 -5.556391e-06 -5.8736329e-06) to (7.7725273 7.772527 7.7725273) with tilt (3.4015445e-13 6.8926172e-08 -1.7835227e-12) triclinic box = (-5.8706089e-06 -5.556391e-06 -5.8736329e-06) to (7.7725273 7.772527 7.7725273) with tilt (3.4023925e-13 6.8926172e-08 -1.7835227e-12) triclinic box = (-5.8706089e-06 -5.556391e-06 -5.8736329e-06) to (7.7725273 7.772527 7.7725273) with tilt (3.4023925e-13 6.8943356e-08 -1.7835227e-12) triclinic box = (-5.8706089e-06 -5.556391e-06 -5.8736329e-06) to (7.7725273 7.772527 7.7725273) with tilt (3.4023925e-13 6.8943356e-08 -1.7839674e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17998249 estimated absolute RMS force accuracy = 1.5369326e-05 estimated relative force accuracy = 1.0673406e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.06469203 -11.696801 230794.2 154266.54 230872.77 -0.22562946 5780.6933 0.22988944 -11.696801 230794.2 154266.54 230872.77 -0.22562946 5780.6933 0.22988944 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18920 ave 18920 max 18920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18920 Ave neighs/atom = 946 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8720722e-06 -5.556391e-06 -5.8736329e-06) to (7.7744646 7.772527 7.7725273) with tilt (3.4023925e-13 6.8943356e-08 -1.7839674e-12) triclinic box = (-5.8720722e-06 -5.5577759e-06 -5.8736329e-06) to (7.7744646 7.7744643 7.7725273) with tilt (3.4023925e-13 6.8943356e-08 -1.7839674e-12) triclinic box = (-5.8720722e-06 -5.5577759e-06 -5.8750969e-06) to (7.7744646 7.7744643 7.7744646) with tilt (3.4023925e-13 6.8943356e-08 -1.7839674e-12) triclinic box = (-5.8720722e-06 -5.5577759e-06 -5.8750969e-06) to (7.7744646 7.7744643 7.7744646) with tilt (3.4032406e-13 6.8943356e-08 -1.7839674e-12) triclinic box = (-5.8720722e-06 -5.5577759e-06 -5.8750969e-06) to (7.7744646 7.7744643 7.7744646) with tilt (3.4032406e-13 6.896054e-08 -1.7839674e-12) triclinic box = (-5.8720722e-06 -5.5577759e-06 -5.8750969e-06) to (7.7744646 7.7744643 7.7744646) with tilt (3.4032406e-13 6.896054e-08 -1.784412e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17997989 estimated absolute RMS force accuracy = 1.5368624e-05 estimated relative force accuracy = 1.0672919e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.069978907 -11.695492 230183.22 153794.73 230260.29 -0.23285979 5798.7365 0.2280508 -11.695492 230183.22 153794.73 230260.29 -0.23285979 5798.7365 0.2280508 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18916 ave 18916 max 18916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18916 Ave neighs/atom = 945.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8735354e-06 -5.5577759e-06 -5.8750969e-06) to (7.7764019 7.7744643 7.7744646) with tilt (3.4032406e-13 6.896054e-08 -1.784412e-12) triclinic box = (-5.8735354e-06 -5.5591609e-06 -5.8750969e-06) to (7.7764019 7.7764016 7.7744646) with tilt (3.4032406e-13 6.896054e-08 -1.784412e-12) triclinic box = (-5.8735354e-06 -5.5591609e-06 -5.8765609e-06) to (7.7764019 7.7764016 7.7764019) with tilt (3.4032406e-13 6.896054e-08 -1.784412e-12) triclinic box = (-5.8735354e-06 -5.5591609e-06 -5.8765609e-06) to (7.7764019 7.7764016 7.7764019) with tilt (3.4040886e-13 6.896054e-08 -1.784412e-12) triclinic box = (-5.8735354e-06 -5.5591609e-06 -5.8765609e-06) to (7.7764019 7.7764016 7.7764019) with tilt (3.4040886e-13 6.8977725e-08 -1.784412e-12) triclinic box = (-5.8735354e-06 -5.5591609e-06 -5.8765609e-06) to (7.7764019 7.7764016 7.7764019) with tilt (3.4040886e-13 6.8977725e-08 -1.7848567e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17997729 estimated absolute RMS force accuracy = 1.5367923e-05 estimated relative force accuracy = 1.0672432e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.075258321 -11.694179 229573.63 153325.39 229651.56 -0.23546708 5816.9964 0.230423 -11.694179 229573.63 153325.39 229651.56 -0.23546708 5816.9964 0.230423 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18900 ave 18900 max 18900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18900 Ave neighs/atom = 945 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8749987e-06 -5.5591609e-06 -5.8765609e-06) to (7.7783392 7.7764016 7.7764019) with tilt (3.4040886e-13 6.8977725e-08 -1.7848567e-12) triclinic box = (-5.8749987e-06 -5.5605458e-06 -5.8765609e-06) to (7.7783392 7.7783389 7.7764019) with tilt (3.4040886e-13 6.8977725e-08 -1.7848567e-12) triclinic box = (-5.8749987e-06 -5.5605458e-06 -5.8780249e-06) to (7.7783392 7.7783389 7.7783392) with tilt (3.4040886e-13 6.8977725e-08 -1.7848567e-12) triclinic box = (-5.8749987e-06 -5.5605458e-06 -5.8780249e-06) to (7.7783392 7.7783389 7.7783392) with tilt (3.4049367e-13 6.8977725e-08 -1.7848567e-12) triclinic box = (-5.8749987e-06 -5.5605458e-06 -5.8780249e-06) to (7.7783392 7.7783389 7.7783392) with tilt (3.4049367e-13 6.8994909e-08 -1.7848567e-12) triclinic box = (-5.8749987e-06 -5.5605458e-06 -5.8780249e-06) to (7.7783392 7.7783389 7.7783392) with tilt (3.4049367e-13 6.8994909e-08 -1.7853013e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1799747 estimated absolute RMS force accuracy = 1.5367223e-05 estimated relative force accuracy = 1.0671946e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.080518127 -11.692874 228964.79 152854.79 229042.01 -0.24343442 5835.8205 0.23498873 -11.692874 228964.79 152854.79 229042.01 -0.24343442 5835.8205 0.23498873 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18756 ave 18756 max 18756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18756 Ave neighs/atom = 937.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.876462e-06 -5.5605458e-06 -5.8780249e-06) to (7.7802766 7.7783389 7.7783392) with tilt (3.4049367e-13 6.8994909e-08 -1.7853013e-12) triclinic box = (-5.876462e-06 -5.5619308e-06 -5.8780249e-06) to (7.7802766 7.7802762 7.7783392) with tilt (3.4049367e-13 6.8994909e-08 -1.7853013e-12) triclinic box = (-5.876462e-06 -5.5619308e-06 -5.8794889e-06) to (7.7802766 7.7802762 7.7802766) with tilt (3.4049367e-13 6.8994909e-08 -1.7853013e-12) triclinic box = (-5.876462e-06 -5.5619308e-06 -5.8794889e-06) to (7.7802766 7.7802762 7.7802766) with tilt (3.4057847e-13 6.8994909e-08 -1.7853013e-12) triclinic box = (-5.876462e-06 -5.5619308e-06 -5.8794889e-06) to (7.7802766 7.7802762 7.7802766) with tilt (3.4057847e-13 6.9012093e-08 -1.7853013e-12) triclinic box = (-5.876462e-06 -5.5619308e-06 -5.8794889e-06) to (7.7802766 7.7802762 7.7802766) with tilt (3.4057847e-13 6.9012093e-08 -1.785746e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1799721 estimated absolute RMS force accuracy = 1.5366523e-05 estimated relative force accuracy = 1.067146e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.085776098 -11.691554 228358.44 152387.84 228435.88 -0.23495369 5853.7034 0.23706021 -11.691554 228358.44 152387.84 228435.88 -0.23495369 5853.7034 0.23706021 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18732 ave 18732 max 18732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18732 Ave neighs/atom = 936.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8779252e-06 -5.5619308e-06 -5.8794889e-06) to (7.7822139 7.7802762 7.7802766) with tilt (3.4057847e-13 6.9012093e-08 -1.785746e-12) triclinic box = (-5.8779252e-06 -5.5633157e-06 -5.8794889e-06) to (7.7822139 7.7822136 7.7802766) with tilt (3.4057847e-13 6.9012093e-08 -1.785746e-12) triclinic box = (-5.8779252e-06 -5.5633157e-06 -5.8809529e-06) to (7.7822139 7.7822136 7.7822139) with tilt (3.4057847e-13 6.9012093e-08 -1.785746e-12) triclinic box = (-5.8779252e-06 -5.5633157e-06 -5.8809529e-06) to (7.7822139 7.7822136 7.7822139) with tilt (3.4066328e-13 6.9012093e-08 -1.785746e-12) triclinic box = (-5.8779252e-06 -5.5633157e-06 -5.8809529e-06) to (7.7822139 7.7822136 7.7822139) with tilt (3.4066328e-13 6.9029277e-08 -1.785746e-12) triclinic box = (-5.8779252e-06 -5.5633157e-06 -5.8809529e-06) to (7.7822139 7.7822136 7.7822139) with tilt (3.4066328e-13 6.9029277e-08 -1.7861906e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996951 estimated absolute RMS force accuracy = 1.5365824e-05 estimated relative force accuracy = 1.0670974e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.091023256 -11.690238 227753.68 151921.7 227830.88 -0.23453935 5871.5193 0.24099569 -11.690238 227753.68 151921.7 227830.88 -0.23453935 5871.5193 0.24099569 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18684 ave 18684 max 18684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18684 Ave neighs/atom = 934.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8793885e-06 -5.5633157e-06 -5.8809529e-06) to (7.7841512 7.7822136 7.7822139) with tilt (3.4066328e-13 6.9029277e-08 -1.7861906e-12) triclinic box = (-5.8793885e-06 -5.5647006e-06 -5.8809529e-06) to (7.7841512 7.7841509 7.7822139) with tilt (3.4066328e-13 6.9029277e-08 -1.7861906e-12) triclinic box = (-5.8793885e-06 -5.5647006e-06 -5.8824169e-06) to (7.7841512 7.7841509 7.7841512) with tilt (3.4066328e-13 6.9029277e-08 -1.7861906e-12) triclinic box = (-5.8793885e-06 -5.5647006e-06 -5.8824169e-06) to (7.7841512 7.7841509 7.7841512) with tilt (3.4074809e-13 6.9029277e-08 -1.7861906e-12) triclinic box = (-5.8793885e-06 -5.5647006e-06 -5.8824169e-06) to (7.7841512 7.7841509 7.7841512) with tilt (3.4074809e-13 6.9046462e-08 -1.7861906e-12) triclinic box = (-5.8793885e-06 -5.5647006e-06 -5.8824169e-06) to (7.7841512 7.7841509 7.7841512) with tilt (3.4074809e-13 6.9046462e-08 -1.7866353e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996692 estimated absolute RMS force accuracy = 1.5365125e-05 estimated relative force accuracy = 1.0670489e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.096262117 -11.688925 227149.83 151456.12 227226.87 -0.2329803 5889.6251 0.24013786 -11.688925 227149.83 151456.12 227226.87 -0.2329803 5889.6251 0.24013786 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18680 ave 18680 max 18680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18680 Ave neighs/atom = 934 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.8808518e-06 -5.5647006e-06 -5.8824169e-06) to (7.7860885 7.7841509 7.7841512) with tilt (3.4074809e-13 6.9046462e-08 -1.7866353e-12) triclinic box = (-5.8808518e-06 -5.5660856e-06 -5.8824169e-06) to (7.7860885 7.7860882 7.7841512) with tilt (3.4074809e-13 6.9046462e-08 -1.7866353e-12) triclinic box = (-5.8808518e-06 -5.5660856e-06 -5.883881e-06) to (7.7860885 7.7860882 7.7860885) with tilt (3.4074809e-13 6.9046462e-08 -1.7866353e-12) triclinic box = (-5.8808518e-06 -5.5660856e-06 -5.883881e-06) to (7.7860885 7.7860882 7.7860885) with tilt (3.4083289e-13 6.9046462e-08 -1.7866353e-12) triclinic box = (-5.8808518e-06 -5.5660856e-06 -5.883881e-06) to (7.7860885 7.7860882 7.7860885) with tilt (3.4083289e-13 6.9063646e-08 -1.7866353e-12) triclinic box = (-5.8808518e-06 -5.5660856e-06 -5.883881e-06) to (7.7860885 7.7860882 7.7860885) with tilt (3.4083289e-13 6.9063646e-08 -1.78708e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996432 estimated absolute RMS force accuracy = 1.5364427e-05 estimated relative force accuracy = 1.0670004e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.1014843 -11.687602 226547.67 150991.92 226624.05 -0.24039491 5907.2927 0.24661118 -11.687602 226547.67 150991.92 226624.05 -0.24039491 5907.2927 0.24661118 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.882315e-06 -5.5660856e-06 -5.883881e-06) to (7.7880258 7.7860882 7.7860885) with tilt (3.4083289e-13 6.9063646e-08 -1.78708e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.883881e-06) to (7.7880258 7.7880255 7.7860885) with tilt (3.4083289e-13 6.9063646e-08 -1.78708e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.4083289e-13 6.9063646e-08 -1.78708e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.9063646e-08 -1.78708e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.908083e-08 -1.78708e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.908083e-08 -1.7875246e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996173 estimated absolute RMS force accuracy = 1.536373e-05 estimated relative force accuracy = 1.066952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3822 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0.10670404 -11.686278 225946.55 150529.15 226023.33 -0.24690559 5925.113 0.23739283 -11.686278 225946.55 150529.15 226023.33 -0.24690559 5925.113 0.23739283 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 200833.00949682411738 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.908083e-08 -1.7875246e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.908083e-08 -1.7875246e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.908083e-08 -1.7875246e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.908083e-08 -1.7875246e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.908083e-08 -1.7875246e-12) triclinic box = (-5.882315e-06 -5.5674705e-06 -5.885345e-06) to (7.7880258 7.7880255 7.7880258) with tilt (3.409177e-13 6.908083e-08 -1.7875246e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996173 estimated absolute RMS force accuracy = 1.536373e-05 estimated relative force accuracy = 1.066952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3822 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3822 0 -11.686278 225946.55 150529.15 226023.33 -0.24690559 5925.113 0.23739283 -11.686278 225946.55 150529.15 226023.33 -0.24690559 5925.113 0.23739283 3825 0 -11.686278 225946.45 150529.07 226023.23 -0.23604087 5925.1207 0.24340517 -11.686278 225946.45 150529.07 226023.23 -0.23604087 5925.1207 0.24340517 Loop time of 0.0303498 on 1 procs for 3 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6862776484934 -11.6862780248936 -11.6862780248936 Force two-norm initial, final = 104.1648 104.16475 Force max component initial, final = 66.635354 66.635327 Final line search alpha, max atom move = 2.2898948e-11 1.5258789e-09 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026114 | 0.026114 | 0.026114 | 0.0 | 86.05 Bond | 1.1937e-05 | 1.1937e-05 | 1.1937e-05 | 0.0 | 0.04 Kspace | 0.00021252 | 0.00021252 | 0.00021252 | 0.0 | 0.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.563e-06 | 7.563e-06 | 7.563e-06 | 0.0 | 0.02 Other | | 0.002341 | | | 7.71 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996173 estimated absolute RMS force accuracy = 1.536373e-05 estimated relative force accuracy = 1.066952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3825 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3825 0.1067047 -11.686278 225937.62 150529.07 226012.14 -0.22629193 5925.7029 0.23285946 -11.686278 225937.62 150529.07 226012.14 -0.22629193 5925.7029 0.23285946 3866 0.0019123211 -11.686606 229809.09 151478.53 229879.97 -0.84609381 5537.796 0.84760996 -11.686606 229809.09 151478.53 229879.97 -0.84609381 5537.796 0.84760996 Loop time of 0.0257065 on 1 procs for 41 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6862780248939 -11.6866052326474 -11.6866056275867 Force two-norm initial, final = 0.45526964 0.0084568635 Force max component initial, final = 0.1067047 0.0019123211 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023795 | 0.023795 | 0.023795 | 0.0 | 92.56 Bond | 9.648e-06 | 9.648e-06 | 9.648e-06 | 0.0 | 0.04 Kspace | 0.00020258 | 0.00020258 | 0.00020258 | 0.0 | 0.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001364 | | | 0.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 94 =========================== Changing box ... triclinic box = (-5.9711062e-06 -5.6466179e-06 -6.0041809e-06) to (7.7490858 7.7880256 7.788026) with tilt (9.3601585e-14 7.5312225e-08 -1.546331e-12) triclinic box = (-5.9711062e-06 -5.6183848e-06 -6.0041809e-06) to (7.7490858 7.7490855 7.788026) with tilt (9.3601585e-14 7.5312225e-08 -1.546331e-12) triclinic box = (-5.9711062e-06 -5.6183848e-06 -5.97416e-06) to (7.7490858 7.7490855 7.7490858) with tilt (9.3601585e-14 7.5312225e-08 -1.546331e-12) triclinic box = (-5.9711062e-06 -5.6183848e-06 -5.97416e-06) to (7.7490858 7.7490855 7.7490858) with tilt (9.3133577e-14 7.5312225e-08 -1.546331e-12) triclinic box = (-5.9711062e-06 -5.6183848e-06 -5.97416e-06) to (7.7490858 7.7490855 7.7490858) with tilt (9.3133577e-14 7.4935664e-08 -1.546331e-12) triclinic box = (-5.9711062e-06 -5.6183848e-06 -5.97416e-06) to (7.7490858 7.7490855 7.7490858) with tilt (9.3133577e-14 7.4935664e-08 -1.5385994e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001395 estimated absolute RMS force accuracy = 1.5377871e-05 estimated relative force accuracy = 1.0679341e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.11293597 -11.712185 242323.32 161030.43 242397.12 -0.68819996 5160.9158 0.69295147 -11.712185 242323.32 161030.43 242397.12 -0.68819996 5160.9158 0.69295147 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19052 ave 19052 max 19052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19052 Ave neighs/atom = 952.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9726065e-06 -5.6183848e-06 -5.97416e-06) to (7.7510328 7.7490855 7.7490858) with tilt (9.3133577e-14 7.4935664e-08 -1.5385994e-12) triclinic box = (-5.9726065e-06 -5.6197964e-06 -5.97416e-06) to (7.7510328 7.7510325 7.7490858) with tilt (9.3133577e-14 7.4935664e-08 -1.5385994e-12) triclinic box = (-5.9726065e-06 -5.6197964e-06 -5.9756611e-06) to (7.7510328 7.7510325 7.7510328) with tilt (9.3133577e-14 7.4935664e-08 -1.5385994e-12) triclinic box = (-5.9726065e-06 -5.6197964e-06 -5.9756611e-06) to (7.7510328 7.7510325 7.7510328) with tilt (9.3156977e-14 7.4935664e-08 -1.5385994e-12) triclinic box = (-5.9726065e-06 -5.6197964e-06 -5.9756611e-06) to (7.7510328 7.7510325 7.7510328) with tilt (9.3156977e-14 7.4954492e-08 -1.5385994e-12) triclinic box = (-5.9726065e-06 -5.6197964e-06 -5.9756611e-06) to (7.7510328 7.7510325 7.7510328) with tilt (9.3156977e-14 7.4954492e-08 -1.538986e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18001133 estimated absolute RMS force accuracy = 1.5377158e-05 estimated relative force accuracy = 1.0678845e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.10721688 -11.710922 241683.65 160541.82 241757.77 -0.69416827 5180.3638 0.70894207 -11.710922 241683.65 160541.82 241757.77 -0.69416827 5180.3638 0.70894207 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19036 ave 19036 max 19036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19036 Ave neighs/atom = 951.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9741068e-06 -5.6197964e-06 -5.9756611e-06) to (7.7529798 7.7510325 7.7510328) with tilt (9.3156977e-14 7.4954492e-08 -1.538986e-12) triclinic box = (-5.9741068e-06 -5.6212081e-06 -5.9756611e-06) to (7.7529798 7.7529795 7.7510328) with tilt (9.3156977e-14 7.4954492e-08 -1.538986e-12) triclinic box = (-5.9741068e-06 -5.6212081e-06 -5.9771621e-06) to (7.7529798 7.7529795 7.7529798) with tilt (9.3156977e-14 7.4954492e-08 -1.538986e-12) triclinic box = (-5.9741068e-06 -5.6212081e-06 -5.9771621e-06) to (7.7529798 7.7529795 7.7529798) with tilt (9.3180378e-14 7.4954492e-08 -1.538986e-12) triclinic box = (-5.9741068e-06 -5.6212081e-06 -5.9771621e-06) to (7.7529798 7.7529795 7.7529798) with tilt (9.3180378e-14 7.497332e-08 -1.538986e-12) triclinic box = (-5.9741068e-06 -5.6212081e-06 -5.9771621e-06) to (7.7529798 7.7529795 7.7529798) with tilt (9.3180378e-14 7.497332e-08 -1.5393726e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18000872 estimated absolute RMS force accuracy = 1.5376445e-05 estimated relative force accuracy = 1.067835e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.10152962 -11.709656 241045.83 160053.99 241119.73 -0.70575969 5199.7945 0.70929822 -11.709656 241045.83 160053.99 241119.73 -0.70575969 5199.7945 0.70929822 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19032 ave 19032 max 19032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19032 Ave neighs/atom = 951.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.975607e-06 -5.6212081e-06 -5.9771621e-06) to (7.7549268 7.7529795 7.7529798) with tilt (9.3180378e-14 7.497332e-08 -1.5393726e-12) triclinic box = (-5.975607e-06 -5.6226198e-06 -5.9771621e-06) to (7.7549268 7.7549265 7.7529798) with tilt (9.3180378e-14 7.497332e-08 -1.5393726e-12) triclinic box = (-5.975607e-06 -5.6226198e-06 -5.9786631e-06) to (7.7549268 7.7549265 7.7549268) with tilt (9.3180378e-14 7.497332e-08 -1.5393726e-12) triclinic box = (-5.975607e-06 -5.6226198e-06 -5.9786631e-06) to (7.7549268 7.7549265 7.7549268) with tilt (9.3203778e-14 7.497332e-08 -1.5393726e-12) triclinic box = (-5.975607e-06 -5.6226198e-06 -5.9786631e-06) to (7.7549268 7.7549265 7.7549268) with tilt (9.3203778e-14 7.4992148e-08 -1.5393726e-12) triclinic box = (-5.975607e-06 -5.6226198e-06 -5.9786631e-06) to (7.7549268 7.7549265 7.7549268) with tilt (9.3203778e-14 7.4992148e-08 -1.5397591e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1800061 estimated absolute RMS force accuracy = 1.5375733e-05 estimated relative force accuracy = 1.0677856e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.09584116 -11.708396 240409.55 159568.04 240483.11 -0.70109973 5219.1962 0.69918446 -11.708396 240409.55 159568.04 240483.11 -0.70109973 5219.1962 0.69918446 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19008 Ave neighs/atom = 950.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9771073e-06 -5.6226198e-06 -5.9786631e-06) to (7.7568739 7.7549265 7.7549268) with tilt (9.3203778e-14 7.4992148e-08 -1.5397591e-12) triclinic box = (-5.9771073e-06 -5.6240314e-06 -5.9786631e-06) to (7.7568739 7.7568735 7.7549268) with tilt (9.3203778e-14 7.4992148e-08 -1.5397591e-12) triclinic box = (-5.9771073e-06 -5.6240314e-06 -5.9801642e-06) to (7.7568739 7.7568735 7.7568739) with tilt (9.3203778e-14 7.4992148e-08 -1.5397591e-12) triclinic box = (-5.9771073e-06 -5.6240314e-06 -5.9801642e-06) to (7.7568739 7.7568735 7.7568739) with tilt (9.3227179e-14 7.4992148e-08 -1.5397591e-12) triclinic box = (-5.9771073e-06 -5.6240314e-06 -5.9801642e-06) to (7.7568739 7.7568735 7.7568739) with tilt (9.3227179e-14 7.5010976e-08 -1.5397591e-12) triclinic box = (-5.9771073e-06 -5.6240314e-06 -5.9801642e-06) to (7.7568739 7.7568735 7.7568739) with tilt (9.3227179e-14 7.5010976e-08 -1.5401457e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18000349 estimated absolute RMS force accuracy = 1.5375021e-05 estimated relative force accuracy = 1.0677361e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.090177775 -11.707121 239774.81 159082.87 239848.12 -0.71892536 5238.5717 0.72317511 -11.707121 239774.81 159082.87 239848.12 -0.71892536 5238.5717 0.72317511 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18984 ave 18984 max 18984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18984 Ave neighs/atom = 949.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9786076e-06 -5.6240314e-06 -5.9801642e-06) to (7.7588209 7.7568735 7.7568739) with tilt (9.3227179e-14 7.5010976e-08 -1.5401457e-12) triclinic box = (-5.9786076e-06 -5.6254431e-06 -5.9801642e-06) to (7.7588209 7.7588205 7.7568739) with tilt (9.3227179e-14 7.5010976e-08 -1.5401457e-12) triclinic box = (-5.9786076e-06 -5.6254431e-06 -5.9816652e-06) to (7.7588209 7.7588205 7.7588209) with tilt (9.3227179e-14 7.5010976e-08 -1.5401457e-12) triclinic box = (-5.9786076e-06 -5.6254431e-06 -5.9816652e-06) to (7.7588209 7.7588205 7.7588209) with tilt (9.3250579e-14 7.5010976e-08 -1.5401457e-12) triclinic box = (-5.9786076e-06 -5.6254431e-06 -5.9816652e-06) to (7.7588209 7.7588205 7.7588209) with tilt (9.3250579e-14 7.5029804e-08 -1.5401457e-12) triclinic box = (-5.9786076e-06 -5.6254431e-06 -5.9816652e-06) to (7.7588209 7.7588205 7.7588209) with tilt (9.3250579e-14 7.5029804e-08 -1.5405323e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18000087 estimated absolute RMS force accuracy = 1.5374311e-05 estimated relative force accuracy = 1.0676868e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.084526644 -11.705852 239140.91 158598.9 239214.47 -0.7159034 5257.831 0.71329436 -11.705852 239140.91 158598.9 239214.47 -0.7159034 5257.831 0.71329436 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18960 ave 18960 max 18960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18960 Ave neighs/atom = 948 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9801079e-06 -5.6254431e-06 -5.9816652e-06) to (7.7607679 7.7588205 7.7588209) with tilt (9.3250579e-14 7.5029804e-08 -1.5405323e-12) triclinic box = (-5.9801079e-06 -5.6268547e-06 -5.9816652e-06) to (7.7607679 7.7607675 7.7588209) with tilt (9.3250579e-14 7.5029804e-08 -1.5405323e-12) triclinic box = (-5.9801079e-06 -5.6268547e-06 -5.9831663e-06) to (7.7607679 7.7607675 7.7607679) with tilt (9.3250579e-14 7.5029804e-08 -1.5405323e-12) triclinic box = (-5.9801079e-06 -5.6268547e-06 -5.9831663e-06) to (7.7607679 7.7607675 7.7607679) with tilt (9.3273979e-14 7.5029804e-08 -1.5405323e-12) triclinic box = (-5.9801079e-06 -5.6268547e-06 -5.9831663e-06) to (7.7607679 7.7607675 7.7607679) with tilt (9.3273979e-14 7.5048632e-08 -1.5405323e-12) triclinic box = (-5.9801079e-06 -5.6268547e-06 -5.9831663e-06) to (7.7607679 7.7607675 7.7607679) with tilt (9.3273979e-14 7.5048632e-08 -1.5409189e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17999826 estimated absolute RMS force accuracy = 1.5373601e-05 estimated relative force accuracy = 1.0676375e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.07888837 -11.704584 238509.2 158116.78 238582.18 -0.72710292 5276.9633 0.73194578 -11.704584 238509.2 158116.78 238582.18 -0.72710292 5276.9633 0.73194578 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18940 ave 18940 max 18940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18940 Ave neighs/atom = 947 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9816082e-06 -5.6268547e-06 -5.9831663e-06) to (7.7627149 7.7607675 7.7607679) with tilt (9.3273979e-14 7.5048632e-08 -1.5409189e-12) triclinic box = (-5.9816082e-06 -5.6282664e-06 -5.9831663e-06) to (7.7627149 7.7627145 7.7607679) with tilt (9.3273979e-14 7.5048632e-08 -1.5409189e-12) triclinic box = (-5.9816082e-06 -5.6282664e-06 -5.9846673e-06) to (7.7627149 7.7627145 7.7627149) with tilt (9.3273979e-14 7.5048632e-08 -1.5409189e-12) triclinic box = (-5.9816082e-06 -5.6282664e-06 -5.9846673e-06) to (7.7627149 7.7627145 7.7627149) with tilt (9.329738e-14 7.5048632e-08 -1.5409189e-12) triclinic box = (-5.9816082e-06 -5.6282664e-06 -5.9846673e-06) to (7.7627149 7.7627145 7.7627149) with tilt (9.329738e-14 7.506746e-08 -1.5409189e-12) triclinic box = (-5.9816082e-06 -5.6282664e-06 -5.9846673e-06) to (7.7627149 7.7627145 7.7627149) with tilt (9.329738e-14 7.506746e-08 -1.5413055e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17999565 estimated absolute RMS force accuracy = 1.5372891e-05 estimated relative force accuracy = 1.0675882e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.073266109 -11.703309 237878.56 157634.3 237951.55 -0.73543502 5296.2235 0.74314762 -11.703309 237878.56 157634.3 237951.55 -0.73543502 5296.2235 0.74314762 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18936 ave 18936 max 18936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18936 Ave neighs/atom = 946.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9831084e-06 -5.6282664e-06 -5.9846673e-06) to (7.7646619 7.7627145 7.7627149) with tilt (9.329738e-14 7.506746e-08 -1.5413055e-12) triclinic box = (-5.9831084e-06 -5.629678e-06 -5.9846673e-06) to (7.7646619 7.7646615 7.7627149) with tilt (9.329738e-14 7.506746e-08 -1.5413055e-12) triclinic box = (-5.9831084e-06 -5.629678e-06 -5.9861684e-06) to (7.7646619 7.7646615 7.7646619) with tilt (9.329738e-14 7.506746e-08 -1.5413055e-12) triclinic box = (-5.9831084e-06 -5.629678e-06 -5.9861684e-06) to (7.7646619 7.7646615 7.7646619) with tilt (9.332078e-14 7.506746e-08 -1.5413055e-12) triclinic box = (-5.9831084e-06 -5.629678e-06 -5.9861684e-06) to (7.7646619 7.7646615 7.7646619) with tilt (9.332078e-14 7.5086288e-08 -1.5413055e-12) triclinic box = (-5.9831084e-06 -5.629678e-06 -5.9861684e-06) to (7.7646619 7.7646615 7.7646619) with tilt (9.332078e-14 7.5086288e-08 -1.5416921e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17999303 estimated absolute RMS force accuracy = 1.5372182e-05 estimated relative force accuracy = 1.067539e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.06766423 -11.702029 237249.51 157154.22 237322.32 -0.73594688 5315.4161 0.74685528 -11.702029 237249.51 157154.22 237322.32 -0.73594688 5315.4161 0.74685528 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18936 ave 18936 max 18936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18936 Ave neighs/atom = 946.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9846087e-06 -5.629678e-06 -5.9861684e-06) to (7.7666089 7.7646615 7.7646619) with tilt (9.332078e-14 7.5086288e-08 -1.5416921e-12) triclinic box = (-5.9846087e-06 -5.6310897e-06 -5.9861684e-06) to (7.7666089 7.7666085 7.7646619) with tilt (9.332078e-14 7.5086288e-08 -1.5416921e-12) triclinic box = (-5.9846087e-06 -5.6310897e-06 -5.9876694e-06) to (7.7666089 7.7666085 7.7666089) with tilt (9.332078e-14 7.5086288e-08 -1.5416921e-12) triclinic box = (-5.9846087e-06 -5.6310897e-06 -5.9876694e-06) to (7.7666089 7.7666085 7.7666089) with tilt (9.3344181e-14 7.5086288e-08 -1.5416921e-12) triclinic box = (-5.9846087e-06 -5.6310897e-06 -5.9876694e-06) to (7.7666089 7.7666085 7.7666089) with tilt (9.3344181e-14 7.5105116e-08 -1.5416921e-12) triclinic box = (-5.9846087e-06 -5.6310897e-06 -5.9876694e-06) to (7.7666089 7.7666085 7.7666089) with tilt (9.3344181e-14 7.5105116e-08 -1.5420786e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17999042 estimated absolute RMS force accuracy = 1.5371474e-05 estimated relative force accuracy = 1.0674898e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.062062885 -11.70076 236622.16 156674.66 236694.54 -0.74952335 5334.1582 0.75569079 -11.70076 236622.16 156674.66 236694.54 -0.74952335 5334.1582 0.75569079 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18936 ave 18936 max 18936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18936 Ave neighs/atom = 946.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.986109e-06 -5.6310897e-06 -5.9876694e-06) to (7.7685559 7.7666085 7.7666089) with tilt (9.3344181e-14 7.5105116e-08 -1.5420786e-12) triclinic box = (-5.986109e-06 -5.6325013e-06 -5.9876694e-06) to (7.7685559 7.7685555 7.7666089) with tilt (9.3344181e-14 7.5105116e-08 -1.5420786e-12) triclinic box = (-5.986109e-06 -5.6325013e-06 -5.9891705e-06) to (7.7685559 7.7685555 7.7685559) with tilt (9.3344181e-14 7.5105116e-08 -1.5420786e-12) triclinic box = (-5.986109e-06 -5.6325013e-06 -5.9891705e-06) to (7.7685559 7.7685555 7.7685559) with tilt (9.3367581e-14 7.5105116e-08 -1.5420786e-12) triclinic box = (-5.986109e-06 -5.6325013e-06 -5.9891705e-06) to (7.7685559 7.7685555 7.7685559) with tilt (9.3367581e-14 7.5123944e-08 -1.5420786e-12) triclinic box = (-5.986109e-06 -5.6325013e-06 -5.9891705e-06) to (7.7685559 7.7685555 7.7685559) with tilt (9.3367581e-14 7.5123944e-08 -1.5424652e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17998781 estimated absolute RMS force accuracy = 1.5370767e-05 estimated relative force accuracy = 1.0674407e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.05649349 -11.699478 235996.13 156196.63 236068.62 -0.75738142 5352.8907 0.75820268 -11.699478 235996.13 156196.63 236068.62 -0.75738142 5352.8907 0.75820268 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18936 ave 18936 max 18936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18936 Ave neighs/atom = 946.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9876093e-06 -5.6325013e-06 -5.9891705e-06) to (7.7705029 7.7685555 7.7685559) with tilt (9.3367581e-14 7.5123944e-08 -1.5424652e-12) triclinic box = (-5.9876093e-06 -5.633913e-06 -5.9891705e-06) to (7.7705029 7.7705025 7.7685559) with tilt (9.3367581e-14 7.5123944e-08 -1.5424652e-12) triclinic box = (-5.9876093e-06 -5.633913e-06 -5.9906715e-06) to (7.7705029 7.7705025 7.7705029) with tilt (9.3367581e-14 7.5123944e-08 -1.5424652e-12) triclinic box = (-5.9876093e-06 -5.633913e-06 -5.9906715e-06) to (7.7705029 7.7705025 7.7705029) with tilt (9.3390981e-14 7.5123944e-08 -1.5424652e-12) triclinic box = (-5.9876093e-06 -5.633913e-06 -5.9906715e-06) to (7.7705029 7.7705025 7.7705029) with tilt (9.3390981e-14 7.5142772e-08 -1.5424652e-12) triclinic box = (-5.9876093e-06 -5.633913e-06 -5.9906715e-06) to (7.7705029 7.7705025 7.7705029) with tilt (9.3390981e-14 7.5142772e-08 -1.5428518e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1799852 estimated absolute RMS force accuracy = 1.537006e-05 estimated relative force accuracy = 1.0673916e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.050929882 -11.698193 235370.89 155719.65 235443.64 -0.76379201 5371.607 0.77190787 -11.698193 235370.89 155719.65 235443.64 -0.76379201 5371.607 0.77190787 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18920 ave 18920 max 18920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18920 Ave neighs/atom = 946 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9891095e-06 -5.633913e-06 -5.9906715e-06) to (7.7724499 7.7705025 7.7705029) with tilt (9.3390981e-14 7.5142772e-08 -1.5428518e-12) triclinic box = (-5.9891095e-06 -5.6353246e-06 -5.9906715e-06) to (7.7724499 7.7724496 7.7705029) with tilt (9.3390981e-14 7.5142772e-08 -1.5428518e-12) triclinic box = (-5.9891095e-06 -5.6353246e-06 -5.9921726e-06) to (7.7724499 7.7724496 7.7724499) with tilt (9.3390981e-14 7.5142772e-08 -1.5428518e-12) triclinic box = (-5.9891095e-06 -5.6353246e-06 -5.9921726e-06) to (7.7724499 7.7724496 7.7724499) with tilt (9.3414382e-14 7.5142772e-08 -1.5428518e-12) triclinic box = (-5.9891095e-06 -5.6353246e-06 -5.9921726e-06) to (7.7724499 7.7724496 7.7724499) with tilt (9.3414382e-14 7.51616e-08 -1.5428518e-12) triclinic box = (-5.9891095e-06 -5.6353246e-06 -5.9921726e-06) to (7.7724499 7.7724496 7.7724499) with tilt (9.3414382e-14 7.51616e-08 -1.5432384e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17998259 estimated absolute RMS force accuracy = 1.5369354e-05 estimated relative force accuracy = 1.0673426e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.045376104 -11.696917 234747.79 155243.37 234819.7 -0.7852384 5390.3247 0.78227996 -11.696917 234747.79 155243.37 234819.7 -0.7852384 5390.3247 0.78227996 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18920 ave 18920 max 18920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18920 Ave neighs/atom = 946 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9906098e-06 -5.6353246e-06 -5.9921726e-06) to (7.7743969 7.7724496 7.7724499) with tilt (9.3414382e-14 7.51616e-08 -1.5432384e-12) triclinic box = (-5.9906098e-06 -5.6367363e-06 -5.9921726e-06) to (7.7743969 7.7743966 7.7724499) with tilt (9.3414382e-14 7.51616e-08 -1.5432384e-12) triclinic box = (-5.9906098e-06 -5.6367363e-06 -5.9936736e-06) to (7.7743969 7.7743966 7.7743969) with tilt (9.3414382e-14 7.51616e-08 -1.5432384e-12) triclinic box = (-5.9906098e-06 -5.6367363e-06 -5.9936736e-06) to (7.7743969 7.7743966 7.7743969) with tilt (9.3437782e-14 7.51616e-08 -1.5432384e-12) triclinic box = (-5.9906098e-06 -5.6367363e-06 -5.9936736e-06) to (7.7743969 7.7743966 7.7743969) with tilt (9.3437782e-14 7.5180428e-08 -1.5432384e-12) triclinic box = (-5.9906098e-06 -5.6367363e-06 -5.9936736e-06) to (7.7743969 7.7743966 7.7743969) with tilt (9.3437782e-14 7.5180428e-08 -1.543625e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17997998 estimated absolute RMS force accuracy = 1.5368649e-05 estimated relative force accuracy = 1.0672936e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.039849102 -11.695634 234124.1 154767.58 234196.95 -0.78238671 5409.8915 0.77930708 -11.695634 234124.1 154767.58 234196.95 -0.78238671 5409.8915 0.77930708 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18916 ave 18916 max 18916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18916 Ave neighs/atom = 945.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9921101e-06 -5.6367363e-06 -5.9936736e-06) to (7.7763439 7.7743966 7.7743969) with tilt (9.3437782e-14 7.5180428e-08 -1.543625e-12) triclinic box = (-5.9921101e-06 -5.638148e-06 -5.9936736e-06) to (7.7763439 7.7763436 7.7743969) with tilt (9.3437782e-14 7.5180428e-08 -1.543625e-12) triclinic box = (-5.9921101e-06 -5.638148e-06 -5.9951746e-06) to (7.7763439 7.7763436 7.7763439) with tilt (9.3437782e-14 7.5180428e-08 -1.543625e-12) triclinic box = (-5.9921101e-06 -5.638148e-06 -5.9951746e-06) to (7.7763439 7.7763436 7.7763439) with tilt (9.3461183e-14 7.5180428e-08 -1.543625e-12) triclinic box = (-5.9921101e-06 -5.638148e-06 -5.9951746e-06) to (7.7763439 7.7763436 7.7763439) with tilt (9.3461183e-14 7.5199256e-08 -1.543625e-12) triclinic box = (-5.9921101e-06 -5.638148e-06 -5.9951746e-06) to (7.7763439 7.7763436 7.7763439) with tilt (9.3461183e-14 7.5199256e-08 -1.5440115e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17997737 estimated absolute RMS force accuracy = 1.5367944e-05 estimated relative force accuracy = 1.0672447e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.034325113 -11.694347 233503.56 154294.19 233574.96 -0.78442253 5428.6936 0.79893249 -11.694347 233503.56 154294.19 233574.96 -0.78442253 5428.6936 0.79893249 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18900 ave 18900 max 18900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18900 Ave neighs/atom = 945 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9936104e-06 -5.638148e-06 -5.9951746e-06) to (7.7782909 7.7763436 7.7763439) with tilt (9.3461183e-14 7.5199256e-08 -1.5440115e-12) triclinic box = (-5.9936104e-06 -5.6395596e-06 -5.9951746e-06) to (7.7782909 7.7782906 7.7763439) with tilt (9.3461183e-14 7.5199256e-08 -1.5440115e-12) triclinic box = (-5.9936104e-06 -5.6395596e-06 -5.9966757e-06) to (7.7782909 7.7782906 7.7782909) with tilt (9.3461183e-14 7.5199256e-08 -1.5440115e-12) triclinic box = (-5.9936104e-06 -5.6395596e-06 -5.9966757e-06) to (7.7782909 7.7782906 7.7782909) with tilt (9.3484583e-14 7.5199256e-08 -1.5440115e-12) triclinic box = (-5.9936104e-06 -5.6395596e-06 -5.9966757e-06) to (7.7782909 7.7782906 7.7782909) with tilt (9.3484583e-14 7.5218084e-08 -1.5440115e-12) triclinic box = (-5.9936104e-06 -5.6395596e-06 -5.9966757e-06) to (7.7782909 7.7782906 7.7782909) with tilt (9.3484583e-14 7.5218084e-08 -1.5443981e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17997476 estimated absolute RMS force accuracy = 1.536724e-05 estimated relative force accuracy = 1.0671958e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.028818547 -11.693061 232884.23 153822.55 232956.43 -0.78977761 5446.4096 0.80981543 -11.693061 232884.23 153822.55 232956.43 -0.78977761 5446.4096 0.80981543 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18732 ave 18732 max 18732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18732 Ave neighs/atom = 936.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9951107e-06 -5.6395596e-06 -5.9966757e-06) to (7.7802379 7.7782906 7.7782909) with tilt (9.3484583e-14 7.5218084e-08 -1.5443981e-12) triclinic box = (-5.9951107e-06 -5.6409713e-06 -5.9966757e-06) to (7.7802379 7.7802376 7.7782909) with tilt (9.3484583e-14 7.5218084e-08 -1.5443981e-12) triclinic box = (-5.9951107e-06 -5.6409713e-06 -5.9981767e-06) to (7.7802379 7.7802376 7.7802379) with tilt (9.3484583e-14 7.5218084e-08 -1.5443981e-12) triclinic box = (-5.9951107e-06 -5.6409713e-06 -5.9981767e-06) to (7.7802379 7.7802376 7.7802379) with tilt (9.3507983e-14 7.5218084e-08 -1.5443981e-12) triclinic box = (-5.9951107e-06 -5.6409713e-06 -5.9981767e-06) to (7.7802379 7.7802376 7.7802379) with tilt (9.3507983e-14 7.5236913e-08 -1.5443981e-12) triclinic box = (-5.9951107e-06 -5.6409713e-06 -5.9981767e-06) to (7.7802379 7.7802376 7.7802379) with tilt (9.3507983e-14 7.5236913e-08 -1.5447847e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17997216 estimated absolute RMS force accuracy = 1.5366537e-05 estimated relative force accuracy = 1.0671469e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.023322995 -11.691774 232266.48 153351.59 232338.03 -0.80690277 5464.6574 0.79978175 -11.691774 232266.48 153351.59 232338.03 -0.80690277 5464.6574 0.79978175 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18716 ave 18716 max 18716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18716 Ave neighs/atom = 935.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9966109e-06 -5.6409713e-06 -5.9981767e-06) to (7.7821849 7.7802376 7.7802379) with tilt (9.3507983e-14 7.5236913e-08 -1.5447847e-12) triclinic box = (-5.9966109e-06 -5.6423829e-06 -5.9981767e-06) to (7.7821849 7.7821846 7.7802379) with tilt (9.3507983e-14 7.5236913e-08 -1.5447847e-12) triclinic box = (-5.9966109e-06 -5.6423829e-06 -5.9996778e-06) to (7.7821849 7.7821846 7.7821849) with tilt (9.3507983e-14 7.5236913e-08 -1.5447847e-12) triclinic box = (-5.9966109e-06 -5.6423829e-06 -5.9996778e-06) to (7.7821849 7.7821846 7.7821849) with tilt (9.3531384e-14 7.5236913e-08 -1.5447847e-12) triclinic box = (-5.9966109e-06 -5.6423829e-06 -5.9996778e-06) to (7.7821849 7.7821846 7.7821849) with tilt (9.3531384e-14 7.5255741e-08 -1.5447847e-12) triclinic box = (-5.9966109e-06 -5.6423829e-06 -5.9996778e-06) to (7.7821849 7.7821846 7.7821849) with tilt (9.3531384e-14 7.5255741e-08 -1.5451713e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996955 estimated absolute RMS force accuracy = 1.5365834e-05 estimated relative force accuracy = 1.0670981e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.01785036 -11.690487 231649.75 152881.39 231721.08 -0.81864052 5483.0598 0.81706258 -11.690487 231649.75 152881.39 231721.08 -0.81864052 5483.0598 0.81706258 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18684 ave 18684 max 18684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18684 Ave neighs/atom = 934.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9981112e-06 -5.6423829e-06 -5.9996778e-06) to (7.7841319 7.7821846 7.7821849) with tilt (9.3531384e-14 7.5255741e-08 -1.5451713e-12) triclinic box = (-5.9981112e-06 -5.6437946e-06 -5.9996778e-06) to (7.7841319 7.7841316 7.7821849) with tilt (9.3531384e-14 7.5255741e-08 -1.5451713e-12) triclinic box = (-5.9981112e-06 -5.6437946e-06 -6.0011788e-06) to (7.7841319 7.7841316 7.7841319) with tilt (9.3531384e-14 7.5255741e-08 -1.5451713e-12) triclinic box = (-5.9981112e-06 -5.6437946e-06 -6.0011788e-06) to (7.7841319 7.7841316 7.7841319) with tilt (9.3554784e-14 7.5255741e-08 -1.5451713e-12) triclinic box = (-5.9981112e-06 -5.6437946e-06 -6.0011788e-06) to (7.7841319 7.7841316 7.7841319) with tilt (9.3554784e-14 7.5274569e-08 -1.5451713e-12) triclinic box = (-5.9981112e-06 -5.6437946e-06 -6.0011788e-06) to (7.7841319 7.7841316 7.7841319) with tilt (9.3554784e-14 7.5274569e-08 -1.5455579e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996694 estimated absolute RMS force accuracy = 1.5365132e-05 estimated relative force accuracy = 1.0670494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.012386928 -11.689189 231034.92 152412.83 231106.44 -0.81890956 5501.285 0.81680621 -11.689189 231034.92 152412.83 231106.44 -0.81890956 5501.285 0.81680621 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18680 ave 18680 max 18680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18680 Ave neighs/atom = 934 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-5.9996115e-06 -5.6437946e-06 -6.0011788e-06) to (7.7860789 7.7841316 7.7841319) with tilt (9.3554784e-14 7.5274569e-08 -1.5455579e-12) triclinic box = (-5.9996115e-06 -5.6452062e-06 -6.0011788e-06) to (7.7860789 7.7860786 7.7841319) with tilt (9.3554784e-14 7.5274569e-08 -1.5455579e-12) triclinic box = (-5.9996115e-06 -5.6452062e-06 -6.0026799e-06) to (7.7860789 7.7860786 7.786079) with tilt (9.3554784e-14 7.5274569e-08 -1.5455579e-12) triclinic box = (-5.9996115e-06 -5.6452062e-06 -6.0026799e-06) to (7.7860789 7.7860786 7.786079) with tilt (9.3578185e-14 7.5274569e-08 -1.5455579e-12) triclinic box = (-5.9996115e-06 -5.6452062e-06 -6.0026799e-06) to (7.7860789 7.7860786 7.786079) with tilt (9.3578185e-14 7.5293397e-08 -1.5455579e-12) triclinic box = (-5.9996115e-06 -5.6452062e-06 -6.0026799e-06) to (7.7860789 7.7860786 7.786079) with tilt (9.3578185e-14 7.5293397e-08 -1.5459445e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996434 estimated absolute RMS force accuracy = 1.5364431e-05 estimated relative force accuracy = 1.0670007e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.0069390696 -11.687902 230421.07 151944.75 230492.28 -0.82520259 5519.7308 0.81949538 -11.687902 230421.07 151944.75 230492.28 -0.82520259 5519.7308 0.81949538 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0011118e-06 -5.6452062e-06 -6.0026799e-06) to (7.788026 7.7860786 7.786079) with tilt (9.3578185e-14 7.5293397e-08 -1.5459445e-12) triclinic box = (-6.0011118e-06 -5.6466179e-06 -6.0026799e-06) to (7.788026 7.7880256 7.786079) with tilt (9.3578185e-14 7.5293397e-08 -1.5459445e-12) triclinic box = (-6.0011118e-06 -5.6466179e-06 -6.0041809e-06) to (7.788026 7.7880256 7.788026) with tilt (9.3578185e-14 7.5293397e-08 -1.5459445e-12) triclinic box = (-6.0011118e-06 -5.6466179e-06 -6.0041809e-06) to (7.788026 7.7880256 7.788026) with tilt (9.3601585e-14 7.5293397e-08 -1.5459445e-12) triclinic box = (-6.0011118e-06 -5.6466179e-06 -6.0041809e-06) to (7.788026 7.7880256 7.788026) with tilt (9.3601585e-14 7.5312225e-08 -1.5459445e-12) triclinic box = (-6.0011118e-06 -5.6466179e-06 -6.0041809e-06) to (7.788026 7.7880256 7.788026) with tilt (9.3601585e-14 7.5312225e-08 -1.546331e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996173 estimated absolute RMS force accuracy = 1.536373e-05 estimated relative force accuracy = 1.066952e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.0019123211 -11.686606 229809.09 151478.53 229879.97 -0.84609381 5537.796 0.84760996 -11.686606 229809.09 151478.53 229879.97 -0.84609381 5537.796 0.84760996 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.002612e-06 -5.6466179e-06 -6.0041809e-06) to (7.789973 7.7880256 7.788026) with tilt (9.3601585e-14 7.5312225e-08 -1.546331e-12) triclinic box = (-6.002612e-06 -5.6480295e-06 -6.0041809e-06) to (7.789973 7.7899726 7.788026) with tilt (9.3601585e-14 7.5312225e-08 -1.546331e-12) triclinic box = (-6.002612e-06 -5.6480295e-06 -6.005682e-06) to (7.789973 7.7899726 7.789973) with tilt (9.3601585e-14 7.5312225e-08 -1.546331e-12) triclinic box = (-6.002612e-06 -5.6480295e-06 -6.005682e-06) to (7.789973 7.7899726 7.789973) with tilt (9.3624985e-14 7.5312225e-08 -1.546331e-12) triclinic box = (-6.002612e-06 -5.6480295e-06 -6.005682e-06) to (7.789973 7.7899726 7.789973) with tilt (9.3624985e-14 7.5331053e-08 -1.546331e-12) triclinic box = (-6.002612e-06 -5.6480295e-06 -6.005682e-06) to (7.789973 7.7899726 7.789973) with tilt (9.3624985e-14 7.5331053e-08 -1.5467176e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17995913 estimated absolute RMS force accuracy = 1.536303e-05 estimated relative force accuracy = 1.0669034e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.0063337647 -11.685304 229198.32 151013.2 229269.15 -0.83070889 5555.8942 0.83263898 -11.685304 229198.32 151013.2 229269.15 -0.83070889 5555.8942 0.83263898 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0041123e-06 -5.6480295e-06 -6.005682e-06) to (7.79192 7.7899726 7.789973) with tilt (9.3624985e-14 7.5331053e-08 -1.5467176e-12) triclinic box = (-6.0041123e-06 -5.6494412e-06 -6.005682e-06) to (7.79192 7.7919196 7.789973) with tilt (9.3624985e-14 7.5331053e-08 -1.5467176e-12) triclinic box = (-6.0041123e-06 -5.6494412e-06 -6.007183e-06) to (7.79192 7.7919196 7.79192) with tilt (9.3624985e-14 7.5331053e-08 -1.5467176e-12) triclinic box = (-6.0041123e-06 -5.6494412e-06 -6.007183e-06) to (7.79192 7.7919196 7.79192) with tilt (9.3648386e-14 7.5331053e-08 -1.5467176e-12) triclinic box = (-6.0041123e-06 -5.6494412e-06 -6.007183e-06) to (7.79192 7.7919196 7.79192) with tilt (9.3648386e-14 7.5349881e-08 -1.5467176e-12) triclinic box = (-6.0041123e-06 -5.6494412e-06 -6.007183e-06) to (7.79192 7.7919196 7.79192) with tilt (9.3648386e-14 7.5349881e-08 -1.5471042e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17995652 estimated absolute RMS force accuracy = 1.5362331e-05 estimated relative force accuracy = 1.0668548e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.011809229 -11.684011 228588.8 150548.66 228659.66 -0.85013307 5573.8793 0.84637858 -11.684011 228588.8 150548.66 228659.66 -0.85013307 5573.8793 0.84637858 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0056126e-06 -5.6494412e-06 -6.007183e-06) to (7.793867 7.7919196 7.79192) with tilt (9.3648386e-14 7.5349881e-08 -1.5471042e-12) triclinic box = (-6.0056126e-06 -5.6508528e-06 -6.007183e-06) to (7.793867 7.7938666 7.79192) with tilt (9.3648386e-14 7.5349881e-08 -1.5471042e-12) triclinic box = (-6.0056126e-06 -5.6508528e-06 -6.008684e-06) to (7.793867 7.7938666 7.793867) with tilt (9.3648386e-14 7.5349881e-08 -1.5471042e-12) triclinic box = (-6.0056126e-06 -5.6508528e-06 -6.008684e-06) to (7.793867 7.7938666 7.793867) with tilt (9.3671786e-14 7.5349881e-08 -1.5471042e-12) triclinic box = (-6.0056126e-06 -5.6508528e-06 -6.008684e-06) to (7.793867 7.7938666 7.793867) with tilt (9.3671786e-14 7.5368709e-08 -1.5471042e-12) triclinic box = (-6.0056126e-06 -5.6508528e-06 -6.008684e-06) to (7.793867 7.7938666 7.793867) with tilt (9.3671786e-14 7.5368709e-08 -1.5474908e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17995392 estimated absolute RMS force accuracy = 1.5361632e-05 estimated relative force accuracy = 1.0668063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.017279649 -11.682712 227980.63 150085.47 228051.33 -0.86187707 5591.586 0.86001465 -11.682712 227980.63 150085.47 228051.33 -0.86187707 5591.586 0.86001465 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0071129e-06 -5.6508528e-06 -6.008684e-06) to (7.795814 7.7938666 7.793867) with tilt (9.3671786e-14 7.5368709e-08 -1.5474908e-12) triclinic box = (-6.0071129e-06 -5.6522645e-06 -6.008684e-06) to (7.795814 7.7958136 7.793867) with tilt (9.3671786e-14 7.5368709e-08 -1.5474908e-12) triclinic box = (-6.0071129e-06 -5.6522645e-06 -6.0101851e-06) to (7.795814 7.7958136 7.795814) with tilt (9.3671786e-14 7.5368709e-08 -1.5474908e-12) triclinic box = (-6.0071129e-06 -5.6522645e-06 -6.0101851e-06) to (7.795814 7.7958136 7.795814) with tilt (9.3695187e-14 7.5368709e-08 -1.5474908e-12) triclinic box = (-6.0071129e-06 -5.6522645e-06 -6.0101851e-06) to (7.795814 7.7958136 7.795814) with tilt (9.3695187e-14 7.5387537e-08 -1.5474908e-12) triclinic box = (-6.0071129e-06 -5.6522645e-06 -6.0101851e-06) to (7.795814 7.7958136 7.795814) with tilt (9.3695187e-14 7.5387537e-08 -1.5478774e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17995132 estimated absolute RMS force accuracy = 1.5360934e-05 estimated relative force accuracy = 1.0667578e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.022734298 -11.681403 227374.08 149623.94 227444.59 -0.85799541 5609.3504 0.86559096 -11.681403 227374.08 149623.94 227444.59 -0.85799541 5609.3504 0.86559096 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0086132e-06 -5.6522645e-06 -6.0101851e-06) to (7.797761 7.7958136 7.795814) with tilt (9.3695187e-14 7.5387537e-08 -1.5478774e-12) triclinic box = (-6.0086132e-06 -5.6536762e-06 -6.0101851e-06) to (7.797761 7.7977606 7.795814) with tilt (9.3695187e-14 7.5387537e-08 -1.5478774e-12) triclinic box = (-6.0086132e-06 -5.6536762e-06 -6.0116861e-06) to (7.797761 7.7977606 7.797761) with tilt (9.3695187e-14 7.5387537e-08 -1.5478774e-12) triclinic box = (-6.0086132e-06 -5.6536762e-06 -6.0116861e-06) to (7.797761 7.7977606 7.797761) with tilt (9.3718587e-14 7.5387537e-08 -1.5478774e-12) triclinic box = (-6.0086132e-06 -5.6536762e-06 -6.0116861e-06) to (7.797761 7.7977606 7.797761) with tilt (9.3718587e-14 7.5406365e-08 -1.5478774e-12) triclinic box = (-6.0086132e-06 -5.6536762e-06 -6.0116861e-06) to (7.797761 7.7977606 7.797761) with tilt (9.3718587e-14 7.5406365e-08 -1.548264e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17994872 estimated absolute RMS force accuracy = 1.5360237e-05 estimated relative force accuracy = 1.0667094e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.028180317 -11.68011 226768.57 149162.42 226838.84 -0.87310985 5627.0801 0.87496436 -11.68011 226768.57 149162.42 226838.84 -0.87310985 5627.0801 0.87496436 Loop time of 3.41e-07 on 1 procs for 0 steps with 20 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0101134e-06 -5.6536762e-06 -6.0116861e-06) to (7.799708 7.7977606 7.797761) with tilt (9.3718587e-14 7.5406365e-08 -1.548264e-12) triclinic box = (-6.0101134e-06 -5.6550878e-06 -6.0116861e-06) to (7.799708 7.7997076 7.797761) with tilt (9.3718587e-14 7.5406365e-08 -1.548264e-12) triclinic box = (-6.0101134e-06 -5.6550878e-06 -6.0131872e-06) to (7.799708 7.7997076 7.799708) with tilt (9.3718587e-14 7.5406365e-08 -1.548264e-12) triclinic box = (-6.0101134e-06 -5.6550878e-06 -6.0131872e-06) to (7.799708 7.7997076 7.799708) with tilt (9.3741987e-14 7.5406365e-08 -1.548264e-12) triclinic box = (-6.0101134e-06 -5.6550878e-06 -6.0131872e-06) to (7.799708 7.7997076 7.799708) with tilt (9.3741987e-14 7.5425193e-08 -1.548264e-12) triclinic box = (-6.0101134e-06 -5.6550878e-06 -6.0131872e-06) to (7.799708 7.7997076 7.799708) with tilt (9.3741987e-14 7.5425193e-08 -1.5486505e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17994612 estimated absolute RMS force accuracy = 1.535954e-05 estimated relative force accuracy = 1.066661e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.033617928 -11.678797 226165.18 148702.8 226235.09 -0.87913025 5644.655 0.88118486 -11.678797 226165.18 148702.8 226235.09 -0.87913025 5644.655 0.88118486 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0116137e-06 -5.6550878e-06 -6.0131872e-06) to (7.801655 7.7997076 7.799708) with tilt (9.3741987e-14 7.5425193e-08 -1.5486505e-12) triclinic box = (-6.0116137e-06 -5.6564995e-06 -6.0131872e-06) to (7.801655 7.8016546 7.799708) with tilt (9.3741987e-14 7.5425193e-08 -1.5486505e-12) triclinic box = (-6.0116137e-06 -5.6564995e-06 -6.0146882e-06) to (7.801655 7.8016546 7.801655) with tilt (9.3741987e-14 7.5425193e-08 -1.5486505e-12) triclinic box = (-6.0116137e-06 -5.6564995e-06 -6.0146882e-06) to (7.801655 7.8016546 7.801655) with tilt (9.3765388e-14 7.5425193e-08 -1.5486505e-12) triclinic box = (-6.0116137e-06 -5.6564995e-06 -6.0146882e-06) to (7.801655 7.8016546 7.801655) with tilt (9.3765388e-14 7.5444021e-08 -1.5486505e-12) triclinic box = (-6.0116137e-06 -5.6564995e-06 -6.0146882e-06) to (7.801655 7.8016546 7.801655) with tilt (9.3765388e-14 7.5444021e-08 -1.5490371e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17994351 estimated absolute RMS force accuracy = 1.5358844e-05 estimated relative force accuracy = 1.0666127e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.0390457 -11.677489 225562.45 148244.25 225632.64 -0.87977704 5662.3206 0.87647246 -11.677489 225562.45 148244.25 225632.64 -0.87977704 5662.3206 0.87647246 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.013114e-06 -5.6564995e-06 -6.0146882e-06) to (7.803602 7.8016546 7.801655) with tilt (9.3765388e-14 7.5444021e-08 -1.5490371e-12) triclinic box = (-6.013114e-06 -5.6579111e-06 -6.0146882e-06) to (7.803602 7.8036017 7.801655) with tilt (9.3765388e-14 7.5444021e-08 -1.5490371e-12) triclinic box = (-6.013114e-06 -5.6579111e-06 -6.0161893e-06) to (7.803602 7.8036017 7.803602) with tilt (9.3765388e-14 7.5444021e-08 -1.5490371e-12) triclinic box = (-6.013114e-06 -5.6579111e-06 -6.0161893e-06) to (7.803602 7.8036017 7.803602) with tilt (9.3788788e-14 7.5444021e-08 -1.5490371e-12) triclinic box = (-6.013114e-06 -5.6579111e-06 -6.0161893e-06) to (7.803602 7.8036017 7.803602) with tilt (9.3788788e-14 7.5462849e-08 -1.5490371e-12) triclinic box = (-6.013114e-06 -5.6579111e-06 -6.0161893e-06) to (7.803602 7.8036017 7.803602) with tilt (9.3788788e-14 7.5462849e-08 -1.5494237e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17994091 estimated absolute RMS force accuracy = 1.5358149e-05 estimated relative force accuracy = 1.0665644e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.044458029 -11.676186 224961.33 147786.25 225031.11 -0.88295107 5679.8825 0.88049342 -11.676186 224961.33 147786.25 225031.11 -0.88295107 5679.8825 0.88049342 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0146143e-06 -5.6579111e-06 -6.0161893e-06) to (7.805549 7.8036017 7.803602) with tilt (9.3788788e-14 7.5462849e-08 -1.5494237e-12) triclinic box = (-6.0146143e-06 -5.6593228e-06 -6.0161893e-06) to (7.805549 7.8055487 7.803602) with tilt (9.3788788e-14 7.5462849e-08 -1.5494237e-12) triclinic box = (-6.0146143e-06 -5.6593228e-06 -6.0176903e-06) to (7.805549 7.8055487 7.805549) with tilt (9.3788788e-14 7.5462849e-08 -1.5494237e-12) triclinic box = (-6.0146143e-06 -5.6593228e-06 -6.0176903e-06) to (7.805549 7.8055487 7.805549) with tilt (9.3812189e-14 7.5462849e-08 -1.5494237e-12) triclinic box = (-6.0146143e-06 -5.6593228e-06 -6.0176903e-06) to (7.805549 7.8055487 7.805549) with tilt (9.3812189e-14 7.5481677e-08 -1.5494237e-12) triclinic box = (-6.0146143e-06 -5.6593228e-06 -6.0176903e-06) to (7.805549 7.8055487 7.805549) with tilt (9.3812189e-14 7.5481677e-08 -1.5498103e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17993831 estimated absolute RMS force accuracy = 1.5357454e-05 estimated relative force accuracy = 1.0665162e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.049863682 -11.674871 224361.99 147330.19 224431.44 -0.89441494 5697.2842 0.90366974 -11.674871 224361.99 147330.19 224431.44 -0.89441494 5697.2842 0.90366974 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0161145e-06 -5.6593228e-06 -6.0176903e-06) to (7.807496 7.8055487 7.805549) with tilt (9.3812189e-14 7.5481677e-08 -1.5498103e-12) triclinic box = (-6.0161145e-06 -5.6607344e-06 -6.0176903e-06) to (7.807496 7.8074957 7.805549) with tilt (9.3812189e-14 7.5481677e-08 -1.5498103e-12) triclinic box = (-6.0161145e-06 -5.6607344e-06 -6.0191914e-06) to (7.807496 7.8074957 7.807496) with tilt (9.3812189e-14 7.5481677e-08 -1.5498103e-12) triclinic box = (-6.0161145e-06 -5.6607344e-06 -6.0191914e-06) to (7.807496 7.8074957 7.807496) with tilt (9.3835589e-14 7.5481677e-08 -1.5498103e-12) triclinic box = (-6.0161145e-06 -5.6607344e-06 -6.0191914e-06) to (7.807496 7.8074957 7.807496) with tilt (9.3835589e-14 7.5500505e-08 -1.5498103e-12) triclinic box = (-6.0161145e-06 -5.6607344e-06 -6.0191914e-06) to (7.807496 7.8074957 7.807496) with tilt (9.3835589e-14 7.5500505e-08 -1.5501969e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17993572 estimated absolute RMS force accuracy = 1.535676e-05 estimated relative force accuracy = 1.066468e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.055259985 -11.673559 223763.33 146875.17 223833.07 -0.89761845 5714.6696 0.9029758 -11.673559 223763.33 146875.17 223833.07 -0.89761845 5714.6696 0.9029758 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0176148e-06 -5.6607344e-06 -6.0191914e-06) to (7.809443 7.8074957 7.807496) with tilt (9.3835589e-14 7.5500505e-08 -1.5501969e-12) triclinic box = (-6.0176148e-06 -5.6621461e-06 -6.0191914e-06) to (7.809443 7.8094427 7.807496) with tilt (9.3835589e-14 7.5500505e-08 -1.5501969e-12) triclinic box = (-6.0176148e-06 -5.6621461e-06 -6.0206924e-06) to (7.809443 7.8094427 7.809443) with tilt (9.3835589e-14 7.5500505e-08 -1.5501969e-12) triclinic box = (-6.0176148e-06 -5.6621461e-06 -6.0206924e-06) to (7.809443 7.8094427 7.809443) with tilt (9.3858989e-14 7.5500505e-08 -1.5501969e-12) triclinic box = (-6.0176148e-06 -5.6621461e-06 -6.0206924e-06) to (7.809443 7.8094427 7.809443) with tilt (9.3858989e-14 7.5519333e-08 -1.5501969e-12) triclinic box = (-6.0176148e-06 -5.6621461e-06 -6.0206924e-06) to (7.809443 7.8094427 7.809443) with tilt (9.3858989e-14 7.5519333e-08 -1.5505835e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17993312 estimated absolute RMS force accuracy = 1.5356067e-05 estimated relative force accuracy = 1.0664198e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.060644277 -11.672247 223167.07 146420.74 223236.24 -0.90362309 5732.547 0.90383178 -11.672247 223167.07 146420.74 223236.24 -0.90362309 5732.547 0.90383178 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0191151e-06 -5.6621461e-06 -6.0206924e-06) to (7.81139 7.8094427 7.809443) with tilt (9.3858989e-14 7.5519333e-08 -1.5505835e-12) triclinic box = (-6.0191151e-06 -5.6635577e-06 -6.0206924e-06) to (7.81139 7.8113897 7.809443) with tilt (9.3858989e-14 7.5519333e-08 -1.5505835e-12) triclinic box = (-6.0191151e-06 -5.6635577e-06 -6.0221935e-06) to (7.81139 7.8113897 7.81139) with tilt (9.3858989e-14 7.5519333e-08 -1.5505835e-12) triclinic box = (-6.0191151e-06 -5.6635577e-06 -6.0221935e-06) to (7.81139 7.8113897 7.81139) with tilt (9.388239e-14 7.5519333e-08 -1.5505835e-12) triclinic box = (-6.0191151e-06 -5.6635577e-06 -6.0221935e-06) to (7.81139 7.8113897 7.81139) with tilt (9.388239e-14 7.5538161e-08 -1.5505835e-12) triclinic box = (-6.0191151e-06 -5.6635577e-06 -6.0221935e-06) to (7.81139 7.8113897 7.81139) with tilt (9.388239e-14 7.5538161e-08 -1.55097e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17993052 estimated absolute RMS force accuracy = 1.5355374e-05 estimated relative force accuracy = 1.0663717e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.066020527 -11.670928 222572.28 145969.4 222641.36 -0.98132593 5750.6483 0.99294071 -11.670928 222572.28 145969.4 222641.36 -0.98132593 5750.6483 0.99294071 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0206154e-06 -5.6635577e-06 -6.0221935e-06) to (7.813337 7.8113897 7.81139) with tilt (9.388239e-14 7.5538161e-08 -1.55097e-12) triclinic box = (-6.0206154e-06 -5.6649694e-06 -6.0221935e-06) to (7.813337 7.8133367 7.81139) with tilt (9.388239e-14 7.5538161e-08 -1.55097e-12) triclinic box = (-6.0206154e-06 -5.6649694e-06 -6.0236945e-06) to (7.813337 7.8133367 7.813337) with tilt (9.388239e-14 7.5538161e-08 -1.55097e-12) triclinic box = (-6.0206154e-06 -5.6649694e-06 -6.0236945e-06) to (7.813337 7.8133367 7.813337) with tilt (9.390579e-14 7.5538161e-08 -1.55097e-12) triclinic box = (-6.0206154e-06 -5.6649694e-06 -6.0236945e-06) to (7.813337 7.8133367 7.813337) with tilt (9.390579e-14 7.5556989e-08 -1.55097e-12) triclinic box = (-6.0206154e-06 -5.6649694e-06 -6.0236945e-06) to (7.813337 7.8133367 7.813337) with tilt (9.390579e-14 7.5556989e-08 -1.5513566e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17992792 estimated absolute RMS force accuracy = 1.5354682e-05 estimated relative force accuracy = 1.0663237e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.071383653 -11.669611 221978.53 145519.07 222048.01 -0.9281743 5766.9391 0.9246123 -11.669611 221978.53 145519.07 222048.01 -0.9281743 5766.9391 0.9246123 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18644 ave 18644 max 18644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18644 Ave neighs/atom = 932.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0221157e-06 -5.6649694e-06 -6.0236945e-06) to (7.815284 7.8133367 7.813337) with tilt (9.390579e-14 7.5556989e-08 -1.5513566e-12) triclinic box = (-6.0221157e-06 -5.666381e-06 -6.0236945e-06) to (7.815284 7.8152837 7.813337) with tilt (9.390579e-14 7.5556989e-08 -1.5513566e-12) triclinic box = (-6.0221157e-06 -5.666381e-06 -6.0251955e-06) to (7.815284 7.8152837 7.815284) with tilt (9.390579e-14 7.5556989e-08 -1.5513566e-12) triclinic box = (-6.0221157e-06 -5.666381e-06 -6.0251955e-06) to (7.815284 7.8152837 7.815284) with tilt (9.3929191e-14 7.5556989e-08 -1.5513566e-12) triclinic box = (-6.0221157e-06 -5.666381e-06 -6.0251955e-06) to (7.815284 7.8152837 7.815284) with tilt (9.3929191e-14 7.5575818e-08 -1.5513566e-12) triclinic box = (-6.0221157e-06 -5.666381e-06 -6.0251955e-06) to (7.815284 7.8152837 7.815284) with tilt (9.3929191e-14 7.5575818e-08 -1.5517432e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17992533 estimated absolute RMS force accuracy = 1.5353991e-05 estimated relative force accuracy = 1.0662757e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.076730355 -11.66829 221386.2 145067.97 221455.55 -0.93330077 5783.7562 0.92575718 -11.66829 221386.2 145067.97 221455.55 -0.93330077 5783.7562 0.92575718 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18612 ave 18612 max 18612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18612 Ave neighs/atom = 930.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0236159e-06 -5.666381e-06 -6.0251955e-06) to (7.8172311 7.8152837 7.815284) with tilt (9.3929191e-14 7.5575818e-08 -1.5517432e-12) triclinic box = (-6.0236159e-06 -5.6677927e-06 -6.0251955e-06) to (7.8172311 7.8172307 7.815284) with tilt (9.3929191e-14 7.5575818e-08 -1.5517432e-12) triclinic box = (-6.0236159e-06 -5.6677927e-06 -6.0266966e-06) to (7.8172311 7.8172307 7.8172311) with tilt (9.3929191e-14 7.5575818e-08 -1.5517432e-12) triclinic box = (-6.0236159e-06 -5.6677927e-06 -6.0266966e-06) to (7.8172311 7.8172307 7.8172311) with tilt (9.3952591e-14 7.5575818e-08 -1.5517432e-12) triclinic box = (-6.0236159e-06 -5.6677927e-06 -6.0266966e-06) to (7.8172311 7.8172307 7.8172311) with tilt (9.3952591e-14 7.5594646e-08 -1.5517432e-12) triclinic box = (-6.0236159e-06 -5.6677927e-06 -6.0266966e-06) to (7.8172311 7.8172307 7.8172311) with tilt (9.3952591e-14 7.5594646e-08 -1.5521298e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17992273 estimated absolute RMS force accuracy = 1.53533e-05 estimated relative force accuracy = 1.0662277e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.082081415 -11.666974 220794.82 144618.24 220863.28 -0.93931185 5800.9771 0.95794253 -11.666974 220794.82 144618.24 220863.28 -0.93931185 5800.9771 0.95794253 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18564 ave 18564 max 18564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18564 Ave neighs/atom = 928.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0251162e-06 -5.6677927e-06 -6.0266966e-06) to (7.8191781 7.8172307 7.8172311) with tilt (9.3952591e-14 7.5594646e-08 -1.5521298e-12) triclinic box = (-6.0251162e-06 -5.6692044e-06 -6.0266966e-06) to (7.8191781 7.8191777 7.8172311) with tilt (9.3952591e-14 7.5594646e-08 -1.5521298e-12) triclinic box = (-6.0251162e-06 -5.6692044e-06 -6.0281976e-06) to (7.8191781 7.8191777 7.8191781) with tilt (9.3952591e-14 7.5594646e-08 -1.5521298e-12) triclinic box = (-6.0251162e-06 -5.6692044e-06 -6.0281976e-06) to (7.8191781 7.8191777 7.8191781) with tilt (9.3975991e-14 7.5594646e-08 -1.5521298e-12) triclinic box = (-6.0251162e-06 -5.6692044e-06 -6.0281976e-06) to (7.8191781 7.8191777 7.8191781) with tilt (9.3975991e-14 7.5613474e-08 -1.5521298e-12) triclinic box = (-6.0251162e-06 -5.6692044e-06 -6.0281976e-06) to (7.8191781 7.8191777 7.8191781) with tilt (9.3975991e-14 7.5613474e-08 -1.5525164e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17992014 estimated absolute RMS force accuracy = 1.535261e-05 estimated relative force accuracy = 1.0661798e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.08741225 -11.66565 220204.37 144169.78 220272.95 -0.95383138 5817.9912 0.94854109 -11.66565 220204.37 144169.78 220272.95 -0.95383138 5817.9912 0.94854109 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18532 ave 18532 max 18532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18532 Ave neighs/atom = 926.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0266165e-06 -5.6692044e-06 -6.0281976e-06) to (7.8211251 7.8191777 7.8191781) with tilt (9.3975991e-14 7.5613474e-08 -1.5525164e-12) triclinic box = (-6.0266165e-06 -5.670616e-06 -6.0281976e-06) to (7.8211251 7.8211247 7.8191781) with tilt (9.3975991e-14 7.5613474e-08 -1.5525164e-12) triclinic box = (-6.0266165e-06 -5.670616e-06 -6.0296987e-06) to (7.8211251 7.8211247 7.8211251) with tilt (9.3975991e-14 7.5613474e-08 -1.5525164e-12) triclinic box = (-6.0266165e-06 -5.670616e-06 -6.0296987e-06) to (7.8211251 7.8211247 7.8211251) with tilt (9.3999392e-14 7.5613474e-08 -1.5525164e-12) triclinic box = (-6.0266165e-06 -5.670616e-06 -6.0296987e-06) to (7.8211251 7.8211247 7.8211251) with tilt (9.3999392e-14 7.5632302e-08 -1.5525164e-12) triclinic box = (-6.0266165e-06 -5.670616e-06 -6.0296987e-06) to (7.8211251 7.8211247 7.8211251) with tilt (9.3999392e-14 7.5632302e-08 -1.552903e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17991754 estimated absolute RMS force accuracy = 1.5351921e-05 estimated relative force accuracy = 1.0661319e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.092737211 -11.66433 219615.24 143721.95 219683.84 -0.94740642 5834.9545 0.94458163 -11.66433 219615.24 143721.95 219683.84 -0.94740642 5834.9545 0.94458163 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18516 ave 18516 max 18516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18516 Ave neighs/atom = 925.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0281168e-06 -5.670616e-06 -6.0296987e-06) to (7.8230721 7.8211247 7.8211251) with tilt (9.3999392e-14 7.5632302e-08 -1.552903e-12) triclinic box = (-6.0281168e-06 -5.6720277e-06 -6.0296987e-06) to (7.8230721 7.8230717 7.8211251) with tilt (9.3999392e-14 7.5632302e-08 -1.552903e-12) triclinic box = (-6.0281168e-06 -5.6720277e-06 -6.0311997e-06) to (7.8230721 7.8230717 7.8230721) with tilt (9.3999392e-14 7.5632302e-08 -1.552903e-12) triclinic box = (-6.0281168e-06 -5.6720277e-06 -6.0311997e-06) to (7.8230721 7.8230717 7.8230721) with tilt (9.4022792e-14 7.5632302e-08 -1.552903e-12) triclinic box = (-6.0281168e-06 -5.6720277e-06 -6.0311997e-06) to (7.8230721 7.8230717 7.8230721) with tilt (9.4022792e-14 7.565113e-08 -1.552903e-12) triclinic box = (-6.0281168e-06 -5.6720277e-06 -6.0311997e-06) to (7.8230721 7.8230717 7.8230721) with tilt (9.4022792e-14 7.565113e-08 -1.5532895e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17991495 estimated absolute RMS force accuracy = 1.5351232e-05 estimated relative force accuracy = 1.0660841e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.098051547 -11.663005 219027.94 143275.24 219096.43 -0.97048626 5851.9546 0.96653092 -11.663005 219027.94 143275.24 219096.43 -0.97048626 5851.9546 0.96653092 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18516 ave 18516 max 18516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18516 Ave neighs/atom = 925.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.029617e-06 -5.6720277e-06 -6.0311997e-06) to (7.8250191 7.8230717 7.8230721) with tilt (9.4022792e-14 7.565113e-08 -1.5532895e-12) triclinic box = (-6.029617e-06 -5.6734393e-06 -6.0311997e-06) to (7.8250191 7.8250187 7.8230721) with tilt (9.4022792e-14 7.565113e-08 -1.5532895e-12) triclinic box = (-6.029617e-06 -5.6734393e-06 -6.0327008e-06) to (7.8250191 7.8250187 7.8250191) with tilt (9.4022792e-14 7.565113e-08 -1.5532895e-12) triclinic box = (-6.029617e-06 -5.6734393e-06 -6.0327008e-06) to (7.8250191 7.8250187 7.8250191) with tilt (9.4046192e-14 7.565113e-08 -1.5532895e-12) triclinic box = (-6.029617e-06 -5.6734393e-06 -6.0327008e-06) to (7.8250191 7.8250187 7.8250191) with tilt (9.4046192e-14 7.5669958e-08 -1.5532895e-12) triclinic box = (-6.029617e-06 -5.6734393e-06 -6.0327008e-06) to (7.8250191 7.8250187 7.8250191) with tilt (9.4046192e-14 7.5669958e-08 -1.5536761e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17991235 estimated absolute RMS force accuracy = 1.5350544e-05 estimated relative force accuracy = 1.0660363e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.10335859 -11.66168 218441.63 142830.09 218509.84 -0.96680672 5868.5803 0.97048376 -11.66168 218441.63 142830.09 218509.84 -0.96680672 5868.5803 0.97048376 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18492 ave 18492 max 18492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18492 Ave neighs/atom = 924.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0311173e-06 -5.6734393e-06 -6.0327008e-06) to (7.8269661 7.8250187 7.8250191) with tilt (9.4046192e-14 7.5669958e-08 -1.5536761e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0327008e-06) to (7.8269661 7.8269657 7.8250191) with tilt (9.4046192e-14 7.5669958e-08 -1.5536761e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4046192e-14 7.5669958e-08 -1.5536761e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5669958e-08 -1.5536761e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5536761e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990976 estimated absolute RMS force accuracy = 1.5349857e-05 estimated relative force accuracy = 1.0659886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3866 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0.10864972 -11.660353 217856.61 142385.79 217924.71 -0.97309256 5885.2158 0.96594362 -11.660353 217856.61 142385.79 217924.71 -0.97309256 5885.2158 0.96594362 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18468 ave 18468 max 18468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18468 Ave neighs/atom = 923.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 192722.36867403821088 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990976 estimated absolute RMS force accuracy = 1.5349857e-05 estimated relative force accuracy = 1.0659886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3866 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3866 0 -11.660353 217856.61 142385.79 217924.71 -0.97309256 5885.2158 0.96594362 -11.660353 217856.61 142385.79 217924.71 -0.97309256 5885.2158 0.96594362 3867 0 -11.660353 217856.61 142385.79 217924.71 -0.97309256 5885.2158 0.96594362 -11.660353 217856.61 142385.79 217924.71 -0.97309256 5885.2158 0.96594362 Loop time of 0.0117718 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6603530430936 -11.6603530430936 -11.6603530430936 Force two-norm initial, final = 101.60069 101.60069 Force max component initial, final = 65.216369 65.216369 Final line search alpha, max atom move = 2.3397177e-11 1.5258789e-09 Iterations, force evaluations = 1 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010125 | 0.010125 | 0.010125 | 0.0 | 86.01 Bond | 4.742e-06 | 4.742e-06 | 4.742e-06 | 0.0 | 0.04 Kspace | 8.6664e-05 | 8.6664e-05 | 8.6664e-05 | 0.0 | 0.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066764 | 0.00066764 | 0.00066764 | 0.0 | 5.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.993e-06 | 2.993e-06 | 2.993e-06 | 0.0 | 0.03 Other | | 0.000885 | | | 7.52 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18468 ave 18468 max 18468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18468 Ave neighs/atom = 923.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990976 estimated absolute RMS force accuracy = 1.5349857e-05 estimated relative force accuracy = 1.0659886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3867 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3867 0.10864972 -11.660353 217848.08 142385.79 217914.26 -0.93574968 5886.0032 0.9261362 -11.660353 217848.08 142385.79 217914.26 -0.93574968 5886.0032 0.9261362 3908 0.0021524551 -11.660678 221668.79 143326.49 221731.92 -3.7214913 5518.6953 3.7257182 -11.660678 221668.79 143326.49 221731.92 -3.7214913 5518.6953 3.7257182 Loop time of 0.0255355 on 1 procs for 41 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6603530430936 -11.660677574088 -11.6606780374014 Force two-norm initial, final = 0.45806804 0.0093726955 Force max component initial, final = 0.10864972 0.0021524551 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023634 | 0.023634 | 0.023634 | 0.0 | 92.55 Bond | 9.633e-06 | 9.633e-06 | 9.633e-06 | 0.0 | 0.04 Kspace | 0.00020219 | 0.00020219 | 0.00020219 | 0.0 | 0.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015532 | 0.0015532 | 0.0015532 | 0.0 | 6.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001367 | | | 0.54 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18468 ave 18468 max 18468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18468 Ave neighs/atom = 923.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 95 =========================== Changing box ... triclinic box = (-6.0009617e-06 -5.674851e-06 -6.0342018e-06) to (7.7878313 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0009617e-06 -5.6464767e-06 -6.0342018e-06) to (7.7878313 7.7878309 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0009617e-06 -5.6464767e-06 -6.0040308e-06) to (7.7878313 7.7878309 7.7878313) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0009617e-06 -5.6464767e-06 -6.0040308e-06) to (7.7878313 7.7878309 7.7878313) with tilt (9.3599245e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0009617e-06 -5.6464767e-06 -6.0040308e-06) to (7.7878313 7.7878309 7.7878313) with tilt (9.3599245e-14 7.5310342e-08 -1.5540627e-12) triclinic box = (-6.0009617e-06 -5.6464767e-06 -6.0040308e-06) to (7.7878313 7.7878309 7.7878313) with tilt (9.3599245e-14 7.5310342e-08 -1.5462924e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17996199 estimated absolute RMS force accuracy = 1.53638e-05 estimated relative force accuracy = 1.0669569e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.11329285 -11.686401 233847.11 152486.53 233912.89 -3.1777763 5164.0452 3.1832092 -11.686401 233847.11 152486.53 233912.89 -3.1777763 5164.0452 3.1832092 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0024695e-06 -5.6464767e-06 -6.0040308e-06) to (7.789788 7.7878309 7.7878313) with tilt (9.3599245e-14 7.5310342e-08 -1.5462924e-12) triclinic box = (-6.0024695e-06 -5.6478954e-06 -6.0040308e-06) to (7.789788 7.7897876 7.7878313) with tilt (9.3599245e-14 7.5310342e-08 -1.5462924e-12) triclinic box = (-6.0024695e-06 -5.6478954e-06 -6.0055394e-06) to (7.789788 7.7897876 7.789788) with tilt (9.3599245e-14 7.5310342e-08 -1.5462924e-12) triclinic box = (-6.0024695e-06 -5.6478954e-06 -6.0055394e-06) to (7.789788 7.7897876 7.789788) with tilt (9.3622762e-14 7.5310342e-08 -1.5462924e-12) triclinic box = (-6.0024695e-06 -5.6478954e-06 -6.0055394e-06) to (7.789788 7.7897876 7.789788) with tilt (9.3622762e-14 7.5329264e-08 -1.5462924e-12) triclinic box = (-6.0024695e-06 -5.6478954e-06 -6.0055394e-06) to (7.789788 7.7897876 7.789788) with tilt (9.3622762e-14 7.5329264e-08 -1.5466809e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17995938 estimated absolute RMS force accuracy = 1.5363097e-05 estimated relative force accuracy = 1.066908e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.10757102 -11.685131 233224.47 152017.71 233290.29 -3.1585057 5182.3651 3.1847132 -11.685131 233224.47 152017.71 233290.29 -3.1585057 5182.3651 3.1847132 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0039773e-06 -5.6478954e-06 -6.0055394e-06) to (7.7917447 7.7897876 7.789788) with tilt (9.3622762e-14 7.5329264e-08 -1.5466809e-12) triclinic box = (-6.0039773e-06 -5.6493141e-06 -6.0055394e-06) to (7.7917447 7.7917444 7.789788) with tilt (9.3622762e-14 7.5329264e-08 -1.5466809e-12) triclinic box = (-6.0039773e-06 -5.6493141e-06 -6.0070479e-06) to (7.7917447 7.7917444 7.7917447) with tilt (9.3622762e-14 7.5329264e-08 -1.5466809e-12) triclinic box = (-6.0039773e-06 -5.6493141e-06 -6.0070479e-06) to (7.7917447 7.7917444 7.7917447) with tilt (9.364628e-14 7.5329264e-08 -1.5466809e-12) triclinic box = (-6.0039773e-06 -5.6493141e-06 -6.0070479e-06) to (7.7917447 7.7917444 7.7917447) with tilt (9.364628e-14 7.5348186e-08 -1.5466809e-12) triclinic box = (-6.0039773e-06 -5.6493141e-06 -6.0070479e-06) to (7.7917447 7.7917444 7.7917447) with tilt (9.364628e-14 7.5348186e-08 -1.5470694e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17995676 estimated absolute RMS force accuracy = 1.5362394e-05 estimated relative force accuracy = 1.0668592e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.10186252 -11.683862 232603.56 151549.99 232669.14 -3.2287225 5201.2194 3.2419594 -11.683862 232603.56 151549.99 232669.14 -3.2287225 5201.2194 3.2419594 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 933.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0054851e-06 -5.6493141e-06 -6.0070479e-06) to (7.7937015 7.7917444 7.7917447) with tilt (9.364628e-14 7.5348186e-08 -1.5470694e-12) triclinic box = (-6.0054851e-06 -5.6507329e-06 -6.0070479e-06) to (7.7937015 7.7937011 7.7917447) with tilt (9.364628e-14 7.5348186e-08 -1.5470694e-12) triclinic box = (-6.0054851e-06 -5.6507329e-06 -6.0085565e-06) to (7.7937015 7.7937011 7.7937015) with tilt (9.364628e-14 7.5348186e-08 -1.5470694e-12) triclinic box = (-6.0054851e-06 -5.6507329e-06 -6.0085565e-06) to (7.7937015 7.7937011 7.7937015) with tilt (9.3669797e-14 7.5348186e-08 -1.5470694e-12) triclinic box = (-6.0054851e-06 -5.6507329e-06 -6.0085565e-06) to (7.7937015 7.7937011 7.7937015) with tilt (9.3669797e-14 7.5367109e-08 -1.5470694e-12) triclinic box = (-6.0054851e-06 -5.6507329e-06 -6.0085565e-06) to (7.7937015 7.7937011 7.7937015) with tilt (9.3669797e-14 7.5367109e-08 -1.5474579e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17995414 estimated absolute RMS force accuracy = 1.5361692e-05 estimated relative force accuracy = 1.0668104e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.096172404 -11.682588 231984.02 151083.3 232049.43 -3.2525847 5219.1417 3.2698133 -11.682588 231984.02 151083.3 232049.43 -3.2525847 5219.1417 3.2698133 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0069929e-06 -5.6507329e-06 -6.0085565e-06) to (7.7956582 7.7937011 7.7937015) with tilt (9.3669797e-14 7.5367109e-08 -1.5474579e-12) triclinic box = (-6.0069929e-06 -5.6521516e-06 -6.0085565e-06) to (7.7956582 7.7956579 7.7937015) with tilt (9.3669797e-14 7.5367109e-08 -1.5474579e-12) triclinic box = (-6.0069929e-06 -5.6521516e-06 -6.010065e-06) to (7.7956582 7.7956579 7.7956582) with tilt (9.3669797e-14 7.5367109e-08 -1.5474579e-12) triclinic box = (-6.0069929e-06 -5.6521516e-06 -6.010065e-06) to (7.7956582 7.7956579 7.7956582) with tilt (9.3693315e-14 7.5367109e-08 -1.5474579e-12) triclinic box = (-6.0069929e-06 -5.6521516e-06 -6.010065e-06) to (7.7956582 7.7956579 7.7956582) with tilt (9.3693315e-14 7.5386031e-08 -1.5474579e-12) triclinic box = (-6.0069929e-06 -5.6521516e-06 -6.010065e-06) to (7.7956582 7.7956579 7.7956582) with tilt (9.3693315e-14 7.5386031e-08 -1.5478464e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17995153 estimated absolute RMS force accuracy = 1.536099e-05 estimated relative force accuracy = 1.0667617e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.090495159 -11.681314 231365.57 150617.81 231431.16 -3.2746931 5237.2891 3.2883853 -11.681314 231365.57 150617.81 231431.16 -3.2746931 5237.2891 3.2883853 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0085006e-06 -5.6521516e-06 -6.010065e-06) to (7.797615 7.7956579 7.7956582) with tilt (9.3693315e-14 7.5386031e-08 -1.5478464e-12) triclinic box = (-6.0085006e-06 -5.6535703e-06 -6.010065e-06) to (7.797615 7.7976146 7.7956582) with tilt (9.3693315e-14 7.5386031e-08 -1.5478464e-12) triclinic box = (-6.0085006e-06 -5.6535703e-06 -6.0115736e-06) to (7.797615 7.7976146 7.797615) with tilt (9.3693315e-14 7.5386031e-08 -1.5478464e-12) triclinic box = (-6.0085006e-06 -5.6535703e-06 -6.0115736e-06) to (7.797615 7.7976146 7.797615) with tilt (9.3716832e-14 7.5386031e-08 -1.5478464e-12) triclinic box = (-6.0085006e-06 -5.6535703e-06 -6.0115736e-06) to (7.797615 7.7976146 7.797615) with tilt (9.3716832e-14 7.5404953e-08 -1.5478464e-12) triclinic box = (-6.0085006e-06 -5.6535703e-06 -6.0115736e-06) to (7.797615 7.7976146 7.797615) with tilt (9.3716832e-14 7.5404953e-08 -1.548235e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17994891 estimated absolute RMS force accuracy = 1.5360289e-05 estimated relative force accuracy = 1.0667131e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.08483114 -11.680037 230748.74 150153.31 230814.06 -3.3066482 5255.3167 3.3262594 -11.680037 230748.74 150153.31 230814.06 -3.3066482 5255.3167 3.3262594 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0100084e-06 -5.6535703e-06 -6.0115736e-06) to (7.7995717 7.7976146 7.797615) with tilt (9.3716832e-14 7.5404953e-08 -1.548235e-12) triclinic box = (-6.0100084e-06 -5.654989e-06 -6.0115736e-06) to (7.7995717 7.7995713 7.797615) with tilt (9.3716832e-14 7.5404953e-08 -1.548235e-12) triclinic box = (-6.0100084e-06 -5.654989e-06 -6.0130821e-06) to (7.7995717 7.7995713 7.7995717) with tilt (9.3716832e-14 7.5404953e-08 -1.548235e-12) triclinic box = (-6.0100084e-06 -5.654989e-06 -6.0130821e-06) to (7.7995717 7.7995713 7.7995717) with tilt (9.3740349e-14 7.5404953e-08 -1.548235e-12) triclinic box = (-6.0100084e-06 -5.654989e-06 -6.0130821e-06) to (7.7995717 7.7995713 7.7995717) with tilt (9.3740349e-14 7.5423875e-08 -1.548235e-12) triclinic box = (-6.0100084e-06 -5.654989e-06 -6.0130821e-06) to (7.7995717 7.7995713 7.7995717) with tilt (9.3740349e-14 7.5423875e-08 -1.5486235e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1799463 estimated absolute RMS force accuracy = 1.5359589e-05 estimated relative force accuracy = 1.0666644e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.079186422 -11.678755 230134.05 149690.69 230198.86 -3.3319335 5273.3699 3.3526352 -11.678755 230134.05 149690.69 230198.86 -3.3319335 5273.3699 3.3526352 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0115162e-06 -5.654989e-06 -6.0130821e-06) to (7.8015284 7.7995713 7.7995717) with tilt (9.3740349e-14 7.5423875e-08 -1.5486235e-12) triclinic box = (-6.0115162e-06 -5.6564077e-06 -6.0130821e-06) to (7.8015284 7.8015281 7.7995717) with tilt (9.3740349e-14 7.5423875e-08 -1.5486235e-12) triclinic box = (-6.0115162e-06 -5.6564077e-06 -6.0145907e-06) to (7.8015284 7.8015281 7.8015284) with tilt (9.3740349e-14 7.5423875e-08 -1.5486235e-12) triclinic box = (-6.0115162e-06 -5.6564077e-06 -6.0145907e-06) to (7.8015284 7.8015281 7.8015284) with tilt (9.3763867e-14 7.5423875e-08 -1.5486235e-12) triclinic box = (-6.0115162e-06 -5.6564077e-06 -6.0145907e-06) to (7.8015284 7.8015281 7.8015284) with tilt (9.3763867e-14 7.5442797e-08 -1.5486235e-12) triclinic box = (-6.0115162e-06 -5.6564077e-06 -6.0145907e-06) to (7.8015284 7.8015281 7.8015284) with tilt (9.3763867e-14 7.5442797e-08 -1.549012e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17994368 estimated absolute RMS force accuracy = 1.535889e-05 estimated relative force accuracy = 1.0666159e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.073547626 -11.677483 229519.72 149228.17 229584.77 -3.3177819 5291.2496 3.4405199 -11.677483 229519.72 149228.17 229584.77 -3.3177819 5291.2496 3.4405199 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.013024e-06 -5.6564077e-06 -6.0145907e-06) to (7.8034852 7.8015281 7.8015284) with tilt (9.3763867e-14 7.5442797e-08 -1.549012e-12) triclinic box = (-6.013024e-06 -5.6578264e-06 -6.0145907e-06) to (7.8034852 7.8034848 7.8015284) with tilt (9.3763867e-14 7.5442797e-08 -1.549012e-12) triclinic box = (-6.013024e-06 -5.6578264e-06 -6.0160992e-06) to (7.8034852 7.8034848 7.8034852) with tilt (9.3763867e-14 7.5442797e-08 -1.549012e-12) triclinic box = (-6.013024e-06 -5.6578264e-06 -6.0160992e-06) to (7.8034852 7.8034848 7.8034852) with tilt (9.3787384e-14 7.5442797e-08 -1.549012e-12) triclinic box = (-6.013024e-06 -5.6578264e-06 -6.0160992e-06) to (7.8034852 7.8034848 7.8034852) with tilt (9.3787384e-14 7.546172e-08 -1.549012e-12) triclinic box = (-6.013024e-06 -5.6578264e-06 -6.0160992e-06) to (7.8034852 7.8034848 7.8034852) with tilt (9.3787384e-14 7.546172e-08 -1.5494005e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17994107 estimated absolute RMS force accuracy = 1.5358191e-05 estimated relative force accuracy = 1.0665673e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.067935602 -11.676193 228907.46 148766.77 228972.23 -3.3672685 5309.0531 3.3967257 -11.676193 228907.46 148766.77 228972.23 -3.3672685 5309.0531 3.3967257 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0145318e-06 -5.6578264e-06 -6.0160992e-06) to (7.8054419 7.8034848 7.8034852) with tilt (9.3787384e-14 7.546172e-08 -1.5494005e-12) triclinic box = (-6.0145318e-06 -5.6592451e-06 -6.0160992e-06) to (7.8054419 7.8054416 7.8034852) with tilt (9.3787384e-14 7.546172e-08 -1.5494005e-12) triclinic box = (-6.0145318e-06 -5.6592451e-06 -6.0176078e-06) to (7.8054419 7.8054416 7.8054419) with tilt (9.3787384e-14 7.546172e-08 -1.5494005e-12) triclinic box = (-6.0145318e-06 -5.6592451e-06 -6.0176078e-06) to (7.8054419 7.8054416 7.8054419) with tilt (9.3810902e-14 7.546172e-08 -1.5494005e-12) triclinic box = (-6.0145318e-06 -5.6592451e-06 -6.0176078e-06) to (7.8054419 7.8054416 7.8054419) with tilt (9.3810902e-14 7.5480642e-08 -1.5494005e-12) triclinic box = (-6.0145318e-06 -5.6592451e-06 -6.0176078e-06) to (7.8054419 7.8054416 7.8054419) with tilt (9.3810902e-14 7.5480642e-08 -1.549789e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17993846 estimated absolute RMS force accuracy = 1.5357493e-05 estimated relative force accuracy = 1.0665188e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.062328672 -11.674913 228296.44 148307.41 228361.03 -3.4202367 5326.9471 3.4372914 -11.674913 228296.44 148307.41 228361.03 -3.4202367 5326.9471 3.4372914 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0160395e-06 -5.6592451e-06 -6.0176078e-06) to (7.8073987 7.8054416 7.8054419) with tilt (9.3810902e-14 7.5480642e-08 -1.549789e-12) triclinic box = (-6.0160395e-06 -5.6606638e-06 -6.0176078e-06) to (7.8073987 7.8073983 7.8054419) with tilt (9.3810902e-14 7.5480642e-08 -1.549789e-12) triclinic box = (-6.0160395e-06 -5.6606638e-06 -6.0191163e-06) to (7.8073987 7.8073983 7.8073987) with tilt (9.3810902e-14 7.5480642e-08 -1.549789e-12) triclinic box = (-6.0160395e-06 -5.6606638e-06 -6.0191163e-06) to (7.8073987 7.8073983 7.8073987) with tilt (9.3834419e-14 7.5480642e-08 -1.549789e-12) triclinic box = (-6.0160395e-06 -5.6606638e-06 -6.0191163e-06) to (7.8073987 7.8073983 7.8073987) with tilt (9.3834419e-14 7.5499564e-08 -1.549789e-12) triclinic box = (-6.0160395e-06 -5.6606638e-06 -6.0191163e-06) to (7.8073987 7.8073983 7.8073987) with tilt (9.3834419e-14 7.5499564e-08 -1.5501775e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17993585 estimated absolute RMS force accuracy = 1.5356795e-05 estimated relative force accuracy = 1.0664704e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.056741338 -11.673627 227686.96 147848.75 227751.31 -3.4755383 5344.6947 3.484933 -11.673627 227686.96 147848.75 227751.31 -3.4755383 5344.6947 3.484933 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18660 ave 18660 max 18660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18660 Ave neighs/atom = 933 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0175473e-06 -5.6606638e-06 -6.0191163e-06) to (7.8093554 7.8073983 7.8073987) with tilt (9.3834419e-14 7.5499564e-08 -1.5501775e-12) triclinic box = (-6.0175473e-06 -5.6620826e-06 -6.0191163e-06) to (7.8093554 7.8093551 7.8073987) with tilt (9.3834419e-14 7.5499564e-08 -1.5501775e-12) triclinic box = (-6.0175473e-06 -5.6620826e-06 -6.0206249e-06) to (7.8093554 7.8093551 7.8093554) with tilt (9.3834419e-14 7.5499564e-08 -1.5501775e-12) triclinic box = (-6.0175473e-06 -5.6620826e-06 -6.0206249e-06) to (7.8093554 7.8093551 7.8093554) with tilt (9.3857936e-14 7.5499564e-08 -1.5501775e-12) triclinic box = (-6.0175473e-06 -5.6620826e-06 -6.0206249e-06) to (7.8093554 7.8093551 7.8093554) with tilt (9.3857936e-14 7.5518486e-08 -1.5501775e-12) triclinic box = (-6.0175473e-06 -5.6620826e-06 -6.0206249e-06) to (7.8093554 7.8093551 7.8093554) with tilt (9.3857936e-14 7.5518486e-08 -1.5505661e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17993323 estimated absolute RMS force accuracy = 1.5356098e-05 estimated relative force accuracy = 1.066422e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.051169345 -11.672337 227078.47 147390.98 227142.94 -3.4701717 5362.3802 3.4827649 -11.672337 227078.47 147390.98 227142.94 -3.4701717 5362.3802 3.4827649 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18644 ave 18644 max 18644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18644 Ave neighs/atom = 932.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0190551e-06 -5.6620826e-06 -6.0206249e-06) to (7.8113122 7.8093551 7.8093554) with tilt (9.3857936e-14 7.5518486e-08 -1.5505661e-12) triclinic box = (-6.0190551e-06 -5.6635013e-06 -6.0206249e-06) to (7.8113122 7.8113118 7.8093554) with tilt (9.3857936e-14 7.5518486e-08 -1.5505661e-12) triclinic box = (-6.0190551e-06 -5.6635013e-06 -6.0221334e-06) to (7.8113122 7.8113118 7.8113122) with tilt (9.3857936e-14 7.5518486e-08 -1.5505661e-12) triclinic box = (-6.0190551e-06 -5.6635013e-06 -6.0221334e-06) to (7.8113122 7.8113118 7.8113122) with tilt (9.3881454e-14 7.5518486e-08 -1.5505661e-12) triclinic box = (-6.0190551e-06 -5.6635013e-06 -6.0221334e-06) to (7.8113122 7.8113118 7.8113122) with tilt (9.3881454e-14 7.5537408e-08 -1.5505661e-12) triclinic box = (-6.0190551e-06 -5.6635013e-06 -6.0221334e-06) to (7.8113122 7.8113118 7.8113122) with tilt (9.3881454e-14 7.5537408e-08 -1.5509546e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17993062 estimated absolute RMS force accuracy = 1.5355402e-05 estimated relative force accuracy = 1.0663737e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.04561094 -11.67105 226472.38 146934.87 226536.2 -3.5156582 5380.4903 3.5275449 -11.67105 226472.38 146934.87 226536.2 -3.5156582 5380.4903 3.5275449 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18636 ave 18636 max 18636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18636 Ave neighs/atom = 931.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0205629e-06 -5.6635013e-06 -6.0221334e-06) to (7.8132689 7.8113118 7.8113122) with tilt (9.3881454e-14 7.5537408e-08 -1.5509546e-12) triclinic box = (-6.0205629e-06 -5.66492e-06 -6.0221334e-06) to (7.8132689 7.8132685 7.8113122) with tilt (9.3881454e-14 7.5537408e-08 -1.5509546e-12) triclinic box = (-6.0205629e-06 -5.66492e-06 -6.023642e-06) to (7.8132689 7.8132685 7.8132689) with tilt (9.3881454e-14 7.5537408e-08 -1.5509546e-12) triclinic box = (-6.0205629e-06 -5.66492e-06 -6.023642e-06) to (7.8132689 7.8132685 7.8132689) with tilt (9.3904971e-14 7.5537408e-08 -1.5509546e-12) triclinic box = (-6.0205629e-06 -5.66492e-06 -6.023642e-06) to (7.8132689 7.8132685 7.8132689) with tilt (9.3904971e-14 7.5556331e-08 -1.5509546e-12) triclinic box = (-6.0205629e-06 -5.66492e-06 -6.023642e-06) to (7.8132689 7.8132685 7.8132689) with tilt (9.3904971e-14 7.5556331e-08 -1.5513431e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17992801 estimated absolute RMS force accuracy = 1.5354707e-05 estimated relative force accuracy = 1.0663254e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.040072478 -11.669757 225867.56 146481.26 225931.74 -3.5559095 5398.8055 3.5637359 -11.669757 225867.56 146481.26 225931.74 -3.5559095 5398.8055 3.5637359 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18596 ave 18596 max 18596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18596 Ave neighs/atom = 929.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0220706e-06 -5.66492e-06 -6.023642e-06) to (7.8152256 7.8132685 7.8132689) with tilt (9.3904971e-14 7.5556331e-08 -1.5513431e-12) triclinic box = (-6.0220706e-06 -5.6663387e-06 -6.023642e-06) to (7.8152256 7.8152253 7.8132689) with tilt (9.3904971e-14 7.5556331e-08 -1.5513431e-12) triclinic box = (-6.0220706e-06 -5.6663387e-06 -6.0251505e-06) to (7.8152256 7.8152253 7.8152256) with tilt (9.3904971e-14 7.5556331e-08 -1.5513431e-12) triclinic box = (-6.0220706e-06 -5.6663387e-06 -6.0251505e-06) to (7.8152256 7.8152253 7.8152256) with tilt (9.3928489e-14 7.5556331e-08 -1.5513431e-12) triclinic box = (-6.0220706e-06 -5.6663387e-06 -6.0251505e-06) to (7.8152256 7.8152253 7.8152256) with tilt (9.3928489e-14 7.5575253e-08 -1.5513431e-12) triclinic box = (-6.0220706e-06 -5.6663387e-06 -6.0251505e-06) to (7.8152256 7.8152253 7.8152256) with tilt (9.3928489e-14 7.5575253e-08 -1.5517316e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1799254 estimated absolute RMS force accuracy = 1.5354012e-05 estimated relative force accuracy = 1.0662771e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.034543837 -11.668461 225264.21 146028.27 225328.49 -3.5519158 5415.6129 3.5672531 -11.668461 225264.21 146028.27 225328.49 -3.5519158 5415.6129 3.5672531 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18564 ave 18564 max 18564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18564 Ave neighs/atom = 928.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0235784e-06 -5.6663387e-06 -6.0251505e-06) to (7.8171824 7.8152253 7.8152256) with tilt (9.3928489e-14 7.5575253e-08 -1.5517316e-12) triclinic box = (-6.0235784e-06 -5.6677574e-06 -6.0251505e-06) to (7.8171824 7.817182 7.8152256) with tilt (9.3928489e-14 7.5575253e-08 -1.5517316e-12) triclinic box = (-6.0235784e-06 -5.6677574e-06 -6.0266591e-06) to (7.8171824 7.817182 7.8171824) with tilt (9.3928489e-14 7.5575253e-08 -1.5517316e-12) triclinic box = (-6.0235784e-06 -5.6677574e-06 -6.0266591e-06) to (7.8171824 7.817182 7.8171824) with tilt (9.3952006e-14 7.5575253e-08 -1.5517316e-12) triclinic box = (-6.0235784e-06 -5.6677574e-06 -6.0266591e-06) to (7.8171824 7.817182 7.8171824) with tilt (9.3952006e-14 7.5594175e-08 -1.5517316e-12) triclinic box = (-6.0235784e-06 -5.6677574e-06 -6.0266591e-06) to (7.8171824 7.817182 7.8171824) with tilt (9.3952006e-14 7.5594175e-08 -1.5521201e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1799228 estimated absolute RMS force accuracy = 1.5353318e-05 estimated relative force accuracy = 1.0662289e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.029025033 -11.66717 224662 145575.2 224725.97 -3.6060896 5432.559 3.6157447 -11.66717 224662 145575.2 224725.97 -3.6060896 5432.559 3.6157447 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18516 ave 18516 max 18516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18516 Ave neighs/atom = 925.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0250862e-06 -5.6677574e-06 -6.0266591e-06) to (7.8191391 7.817182 7.8171824) with tilt (9.3952006e-14 7.5594175e-08 -1.5521201e-12) triclinic box = (-6.0250862e-06 -5.6691761e-06 -6.0266591e-06) to (7.8191391 7.8191388 7.8171824) with tilt (9.3952006e-14 7.5594175e-08 -1.5521201e-12) triclinic box = (-6.0250862e-06 -5.6691761e-06 -6.0281676e-06) to (7.8191391 7.8191388 7.8191391) with tilt (9.3952006e-14 7.5594175e-08 -1.5521201e-12) triclinic box = (-6.0250862e-06 -5.6691761e-06 -6.0281676e-06) to (7.8191391 7.8191388 7.8191391) with tilt (9.3975523e-14 7.5594175e-08 -1.5521201e-12) triclinic box = (-6.0250862e-06 -5.6691761e-06 -6.0281676e-06) to (7.8191391 7.8191388 7.8191391) with tilt (9.3975523e-14 7.5613097e-08 -1.5521201e-12) triclinic box = (-6.0250862e-06 -5.6691761e-06 -6.0281676e-06) to (7.8191391 7.8191388 7.8191391) with tilt (9.3975523e-14 7.5613097e-08 -1.5525086e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17992019 estimated absolute RMS force accuracy = 1.5352624e-05 estimated relative force accuracy = 1.0661807e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.023526239 -11.665871 224060.91 145123.5 224124.43 -3.6334831 5449.9015 3.6374882 -11.665871 224060.91 145123.5 224124.43 -3.6334831 5449.9015 3.6374882 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18516 ave 18516 max 18516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18516 Ave neighs/atom = 925.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.026594e-06 -5.6691761e-06 -6.0281676e-06) to (7.8210959 7.8191388 7.8191391) with tilt (9.3975523e-14 7.5613097e-08 -1.5525086e-12) triclinic box = (-6.026594e-06 -5.6705948e-06 -6.0281676e-06) to (7.8210959 7.8210955 7.8191391) with tilt (9.3975523e-14 7.5613097e-08 -1.5525086e-12) triclinic box = (-6.026594e-06 -5.6705948e-06 -6.0296762e-06) to (7.8210959 7.8210955 7.8210959) with tilt (9.3975523e-14 7.5613097e-08 -1.5525086e-12) triclinic box = (-6.026594e-06 -5.6705948e-06 -6.0296762e-06) to (7.8210959 7.8210955 7.8210959) with tilt (9.3999041e-14 7.5613097e-08 -1.5525086e-12) triclinic box = (-6.026594e-06 -5.6705948e-06 -6.0296762e-06) to (7.8210959 7.8210955 7.8210959) with tilt (9.3999041e-14 7.5632019e-08 -1.5525086e-12) triclinic box = (-6.026594e-06 -5.6705948e-06 -6.0296762e-06) to (7.8210959 7.8210955 7.8210959) with tilt (9.3999041e-14 7.5632019e-08 -1.5528972e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17991758 estimated absolute RMS force accuracy = 1.5351931e-05 estimated relative force accuracy = 1.0661326e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.018040576 -11.664577 223460.51 144672.63 223524.05 -3.6274935 5467.4083 3.6389361 -11.664577 223460.51 144672.63 223524.05 -3.6274935 5467.4083 3.6389361 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18500 Ave neighs/atom = 925 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0281018e-06 -5.6705948e-06 -6.0296762e-06) to (7.8230526 7.8210955 7.8210959) with tilt (9.3999041e-14 7.5632019e-08 -1.5528972e-12) triclinic box = (-6.0281018e-06 -5.6720135e-06 -6.0296762e-06) to (7.8230526 7.8230522 7.8210959) with tilt (9.3999041e-14 7.5632019e-08 -1.5528972e-12) triclinic box = (-6.0281018e-06 -5.6720135e-06 -6.0311847e-06) to (7.8230526 7.8230522 7.8230526) with tilt (9.3999041e-14 7.5632019e-08 -1.5528972e-12) triclinic box = (-6.0281018e-06 -5.6720135e-06 -6.0311847e-06) to (7.8230526 7.8230522 7.8230526) with tilt (9.4022558e-14 7.5632019e-08 -1.5528972e-12) triclinic box = (-6.0281018e-06 -5.6720135e-06 -6.0311847e-06) to (7.8230526 7.8230522 7.8230526) with tilt (9.4022558e-14 7.5650941e-08 -1.5528972e-12) triclinic box = (-6.0281018e-06 -5.6720135e-06 -6.0311847e-06) to (7.8230526 7.8230522 7.8230526) with tilt (9.4022558e-14 7.5650941e-08 -1.5532857e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17991497 estimated absolute RMS force accuracy = 1.5351239e-05 estimated relative force accuracy = 1.0660846e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.0125652 -11.663277 222861.95 144222.74 222925.36 -3.6752367 5484.5555 3.6928965 -11.663277 222861.95 144222.74 222925.36 -3.6752367 5484.5555 3.6928965 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18500 Ave neighs/atom = 925 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0296095e-06 -5.6720135e-06 -6.0311847e-06) to (7.8250093 7.8230522 7.8230526) with tilt (9.4022558e-14 7.5650941e-08 -1.5532857e-12) triclinic box = (-6.0296095e-06 -5.6734323e-06 -6.0311847e-06) to (7.8250093 7.825009 7.8230526) with tilt (9.4022558e-14 7.5650941e-08 -1.5532857e-12) triclinic box = (-6.0296095e-06 -5.6734323e-06 -6.0326933e-06) to (7.8250093 7.825009 7.8250093) with tilt (9.4022558e-14 7.5650941e-08 -1.5532857e-12) triclinic box = (-6.0296095e-06 -5.6734323e-06 -6.0326933e-06) to (7.8250093 7.825009 7.8250093) with tilt (9.4046075e-14 7.5650941e-08 -1.5532857e-12) triclinic box = (-6.0296095e-06 -5.6734323e-06 -6.0326933e-06) to (7.8250093 7.825009 7.8250093) with tilt (9.4046075e-14 7.5669864e-08 -1.5532857e-12) triclinic box = (-6.0296095e-06 -5.6734323e-06 -6.0326933e-06) to (7.8250093 7.825009 7.8250093) with tilt (9.4046075e-14 7.5669864e-08 -1.5536742e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17991237 estimated absolute RMS force accuracy = 1.5350548e-05 estimated relative force accuracy = 1.0660365e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.0071138588 -11.661973 222264.81 143774.13 222328.2 -3.7072786 5501.6247 3.7238937 -11.661973 222264.81 143774.13 222328.2 -3.7072786 5501.6247 3.7238937 Loop time of 3.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18500 Ave neighs/atom = 925 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0311173e-06 -5.6734323e-06 -6.0326933e-06) to (7.8269661 7.825009 7.8250093) with tilt (9.4046075e-14 7.5669864e-08 -1.5536742e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0326933e-06) to (7.8269661 7.8269657 7.8250093) with tilt (9.4046075e-14 7.5669864e-08 -1.5536742e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4046075e-14 7.5669864e-08 -1.5536742e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5669864e-08 -1.5536742e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5536742e-12) triclinic box = (-6.0311173e-06 -5.674851e-06 -6.0342018e-06) to (7.8269661 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990976 estimated absolute RMS force accuracy = 1.5349857e-05 estimated relative force accuracy = 1.0659886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.0021524551 -11.660678 221668.79 143326.49 221731.92 -3.7214913 5518.6953 3.7257182 -11.660678 221668.79 143326.49 221731.92 -3.7214913 5518.6953 3.7257182 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 924.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0326251e-06 -5.674851e-06 -6.0342018e-06) to (7.8289228 7.8269657 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0326251e-06 -5.6762697e-06 -6.0342018e-06) to (7.8289228 7.8289225 7.8269661) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0326251e-06 -5.6762697e-06 -6.0357104e-06) to (7.8289228 7.8289225 7.8289228) with tilt (9.4069593e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0326251e-06 -5.6762697e-06 -6.0357104e-06) to (7.8289228 7.8289225 7.8289228) with tilt (9.409311e-14 7.5688786e-08 -1.5540627e-12) triclinic box = (-6.0326251e-06 -5.6762697e-06 -6.0357104e-06) to (7.8289228 7.8289225 7.8289228) with tilt (9.409311e-14 7.5707708e-08 -1.5540627e-12) triclinic box = (-6.0326251e-06 -5.6762697e-06 -6.0357104e-06) to (7.8289228 7.8289225 7.8289228) with tilt (9.409311e-14 7.5707708e-08 -1.5544512e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990716 estimated absolute RMS force accuracy = 1.5349167e-05 estimated relative force accuracy = 1.0659406e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.0068158609 -11.659369 221074.41 142880.32 221137.54 -3.7472664 5535.6581 3.7635035 -11.659369 221074.41 142880.32 221137.54 -3.7472664 5535.6581 3.7635035 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18476 ave 18476 max 18476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18476 Ave neighs/atom = 923.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0341329e-06 -5.6762697e-06 -6.0357104e-06) to (7.8308796 7.8289225 7.8289228) with tilt (9.409311e-14 7.5707708e-08 -1.5544512e-12) triclinic box = (-6.0341329e-06 -5.6776884e-06 -6.0357104e-06) to (7.8308796 7.8308792 7.8289228) with tilt (9.409311e-14 7.5707708e-08 -1.5544512e-12) triclinic box = (-6.0341329e-06 -5.6776884e-06 -6.0372189e-06) to (7.8308796 7.8308792 7.8308796) with tilt (9.409311e-14 7.5707708e-08 -1.5544512e-12) triclinic box = (-6.0341329e-06 -5.6776884e-06 -6.0372189e-06) to (7.8308796 7.8308792 7.8308796) with tilt (9.4116628e-14 7.5707708e-08 -1.5544512e-12) triclinic box = (-6.0341329e-06 -5.6776884e-06 -6.0372189e-06) to (7.8308796 7.8308792 7.8308796) with tilt (9.4116628e-14 7.572663e-08 -1.5544512e-12) triclinic box = (-6.0341329e-06 -5.6776884e-06 -6.0372189e-06) to (7.8308796 7.8308792 7.8308796) with tilt (9.4116628e-14 7.572663e-08 -1.5548397e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990455 estimated absolute RMS force accuracy = 1.5348477e-05 estimated relative force accuracy = 1.0658927e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.012371927 -11.658062 220481.49 142434.68 220544.23 -3.777231 5552.554 3.7942004 -11.658062 220481.49 142434.68 220544.23 -3.777231 5552.554 3.7942004 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18448 ave 18448 max 18448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18448 Ave neighs/atom = 922.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0356407e-06 -5.6776884e-06 -6.0372189e-06) to (7.8328363 7.8308792 7.8308796) with tilt (9.4116628e-14 7.572663e-08 -1.5548397e-12) triclinic box = (-6.0356407e-06 -5.6791071e-06 -6.0372189e-06) to (7.8328363 7.832836 7.8308796) with tilt (9.4116628e-14 7.572663e-08 -1.5548397e-12) triclinic box = (-6.0356407e-06 -5.6791071e-06 -6.0387275e-06) to (7.8328363 7.832836 7.8328363) with tilt (9.4116628e-14 7.572663e-08 -1.5548397e-12) triclinic box = (-6.0356407e-06 -5.6791071e-06 -6.0387275e-06) to (7.8328363 7.832836 7.8328363) with tilt (9.4140145e-14 7.572663e-08 -1.5548397e-12) triclinic box = (-6.0356407e-06 -5.6791071e-06 -6.0387275e-06) to (7.8328363 7.832836 7.8328363) with tilt (9.4140145e-14 7.5745552e-08 -1.5548397e-12) triclinic box = (-6.0356407e-06 -5.6791071e-06 -6.0387275e-06) to (7.8328363 7.832836 7.8328363) with tilt (9.4140145e-14 7.5745552e-08 -1.5552282e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990195 estimated absolute RMS force accuracy = 1.5347788e-05 estimated relative force accuracy = 1.0658449e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.017922285 -11.656761 219889.27 141990.48 219952.68 -3.8061102 5569.511 3.8161934 -11.656761 219889.27 141990.48 219952.68 -3.8061102 5569.511 3.8161934 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18420 ave 18420 max 18420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18420 Ave neighs/atom = 921 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0371484e-06 -5.6791071e-06 -6.0387275e-06) to (7.8347931 7.832836 7.8328363) with tilt (9.4140145e-14 7.5745552e-08 -1.5552282e-12) triclinic box = (-6.0371484e-06 -5.6805258e-06 -6.0387275e-06) to (7.8347931 7.8347927 7.8328363) with tilt (9.4140145e-14 7.5745552e-08 -1.5552282e-12) triclinic box = (-6.0371484e-06 -5.6805258e-06 -6.040236e-06) to (7.8347931 7.8347927 7.8347931) with tilt (9.4140145e-14 7.5745552e-08 -1.5552282e-12) triclinic box = (-6.0371484e-06 -5.6805258e-06 -6.040236e-06) to (7.8347931 7.8347927 7.8347931) with tilt (9.4163662e-14 7.5745552e-08 -1.5552282e-12) triclinic box = (-6.0371484e-06 -5.6805258e-06 -6.040236e-06) to (7.8347931 7.8347927 7.8347931) with tilt (9.4163662e-14 7.5764475e-08 -1.5552282e-12) triclinic box = (-6.0371484e-06 -5.6805258e-06 -6.040236e-06) to (7.8347931 7.8347927 7.8347931) with tilt (9.4163662e-14 7.5764475e-08 -1.5556168e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17989934 estimated absolute RMS force accuracy = 1.53471e-05 estimated relative force accuracy = 1.0657971e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.023459545 -11.655451 219299.44 141547.3 219361.37 -3.8338422 5586.1428 3.8409705 -11.655451 219299.44 141547.3 219361.37 -3.8338422 5586.1428 3.8409705 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18380 ave 18380 max 18380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18380 Ave neighs/atom = 919 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0386562e-06 -5.6805258e-06 -6.040236e-06) to (7.8367498 7.8347927 7.8347931) with tilt (9.4163662e-14 7.5764475e-08 -1.5556168e-12) triclinic box = (-6.0386562e-06 -5.6819445e-06 -6.040236e-06) to (7.8367498 7.8367494 7.8347931) with tilt (9.4163662e-14 7.5764475e-08 -1.5556168e-12) triclinic box = (-6.0386562e-06 -5.6819445e-06 -6.0417446e-06) to (7.8367498 7.8367494 7.8367498) with tilt (9.4163662e-14 7.5764475e-08 -1.5556168e-12) triclinic box = (-6.0386562e-06 -5.6819445e-06 -6.0417446e-06) to (7.8367498 7.8367494 7.8367498) with tilt (9.418718e-14 7.5764475e-08 -1.5556168e-12) triclinic box = (-6.0386562e-06 -5.6819445e-06 -6.0417446e-06) to (7.8367498 7.8367494 7.8367498) with tilt (9.418718e-14 7.5783397e-08 -1.5556168e-12) triclinic box = (-6.0386562e-06 -5.6819445e-06 -6.0417446e-06) to (7.8367498 7.8367494 7.8367498) with tilt (9.418718e-14 7.5783397e-08 -1.5560053e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17989674 estimated absolute RMS force accuracy = 1.5346413e-05 estimated relative force accuracy = 1.0657494e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.028983165 -11.654135 218709.87 141105.43 218772.42 -3.8779819 5602.793 3.8816914 -11.654135 218709.87 141105.43 218772.42 -3.8779819 5602.793 3.8816914 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18372 ave 18372 max 18372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18372 Ave neighs/atom = 918.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.040164e-06 -5.6819445e-06 -6.0417446e-06) to (7.8387065 7.8367494 7.8367498) with tilt (9.418718e-14 7.5783397e-08 -1.5560053e-12) triclinic box = (-6.040164e-06 -5.6833632e-06 -6.0417446e-06) to (7.8387065 7.8387062 7.8367498) with tilt (9.418718e-14 7.5783397e-08 -1.5560053e-12) triclinic box = (-6.040164e-06 -5.6833632e-06 -6.0432531e-06) to (7.8387065 7.8387062 7.8387065) with tilt (9.418718e-14 7.5783397e-08 -1.5560053e-12) triclinic box = (-6.040164e-06 -5.6833632e-06 -6.0432531e-06) to (7.8387065 7.8387062 7.8387065) with tilt (9.4210697e-14 7.5783397e-08 -1.5560053e-12) triclinic box = (-6.040164e-06 -5.6833632e-06 -6.0432531e-06) to (7.8387065 7.8387062 7.8387065) with tilt (9.4210697e-14 7.5802319e-08 -1.5560053e-12) triclinic box = (-6.040164e-06 -5.6833632e-06 -6.0432531e-06) to (7.8387065 7.8387062 7.8387065) with tilt (9.4210697e-14 7.5802319e-08 -1.5563938e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17989414 estimated absolute RMS force accuracy = 1.5345726e-05 estimated relative force accuracy = 1.0657017e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.034504203 -11.652833 218121.86 140663.99 218184.03 -3.9051282 5619.3661 3.9233526 -11.652833 218121.86 140663.99 218184.03 -3.9051282 5619.3661 3.9233526 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18356 ave 18356 max 18356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18356 Ave neighs/atom = 917.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0416718e-06 -5.6833632e-06 -6.0432531e-06) to (7.8406633 7.8387062 7.8387065) with tilt (9.4210697e-14 7.5802319e-08 -1.5563938e-12) triclinic box = (-6.0416718e-06 -5.684782e-06 -6.0432531e-06) to (7.8406633 7.8406629 7.8387065) with tilt (9.4210697e-14 7.5802319e-08 -1.5563938e-12) triclinic box = (-6.0416718e-06 -5.684782e-06 -6.0447617e-06) to (7.8406633 7.8406629 7.8406633) with tilt (9.4210697e-14 7.5802319e-08 -1.5563938e-12) triclinic box = (-6.0416718e-06 -5.684782e-06 -6.0447617e-06) to (7.8406633 7.8406629 7.8406633) with tilt (9.4234215e-14 7.5802319e-08 -1.5563938e-12) triclinic box = (-6.0416718e-06 -5.684782e-06 -6.0447617e-06) to (7.8406633 7.8406629 7.8406633) with tilt (9.4234215e-14 7.5821241e-08 -1.5563938e-12) triclinic box = (-6.0416718e-06 -5.684782e-06 -6.0447617e-06) to (7.8406633 7.8406629 7.8406633) with tilt (9.4234215e-14 7.5821241e-08 -1.5567823e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17989154 estimated absolute RMS force accuracy = 1.5345039e-05 estimated relative force accuracy = 1.065654e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.040007927 -11.651514 217535.34 140224.27 217597.87 -3.9178064 5635.8776 3.9310265 -11.651514 217535.34 140224.27 217597.87 -3.9178064 5635.8776 3.9310265 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18324 ave 18324 max 18324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18324 Ave neighs/atom = 916.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0431796e-06 -5.684782e-06 -6.0447617e-06) to (7.84262 7.8406629 7.8406633) with tilt (9.4234215e-14 7.5821241e-08 -1.5567823e-12) triclinic box = (-6.0431796e-06 -5.6862007e-06 -6.0447617e-06) to (7.84262 7.8426197 7.8406633) with tilt (9.4234215e-14 7.5821241e-08 -1.5567823e-12) triclinic box = (-6.0431796e-06 -5.6862007e-06 -6.0462702e-06) to (7.84262 7.8426197 7.84262) with tilt (9.4234215e-14 7.5821241e-08 -1.5567823e-12) triclinic box = (-6.0431796e-06 -5.6862007e-06 -6.0462702e-06) to (7.84262 7.8426197 7.84262) with tilt (9.4257732e-14 7.5821241e-08 -1.5567823e-12) triclinic box = (-6.0431796e-06 -5.6862007e-06 -6.0462702e-06) to (7.84262 7.8426197 7.84262) with tilt (9.4257732e-14 7.5840163e-08 -1.5567823e-12) triclinic box = (-6.0431796e-06 -5.6862007e-06 -6.0462702e-06) to (7.84262 7.8426197 7.84262) with tilt (9.4257732e-14 7.5840163e-08 -1.5571708e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17988894 estimated absolute RMS force accuracy = 1.5344354e-05 estimated relative force accuracy = 1.0656064e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.045504081 -11.650202 216950.47 139785.34 217012.51 -3.9539711 5652.4356 3.9662753 -11.650202 216950.47 139785.34 217012.51 -3.9539711 5652.4356 3.9662753 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18280 ave 18280 max 18280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18280 Ave neighs/atom = 914 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0446873e-06 -5.6862007e-06 -6.0462702e-06) to (7.8445768 7.8426197 7.84262) with tilt (9.4257732e-14 7.5840163e-08 -1.5571708e-12) triclinic box = (-6.0446873e-06 -5.6876194e-06 -6.0462702e-06) to (7.8445768 7.8445764 7.84262) with tilt (9.4257732e-14 7.5840163e-08 -1.5571708e-12) triclinic box = (-6.0446873e-06 -5.6876194e-06 -6.0477788e-06) to (7.8445768 7.8445764 7.8445768) with tilt (9.4257732e-14 7.5840163e-08 -1.5571708e-12) triclinic box = (-6.0446873e-06 -5.6876194e-06 -6.0477788e-06) to (7.8445768 7.8445764 7.8445768) with tilt (9.4281249e-14 7.5840163e-08 -1.5571708e-12) triclinic box = (-6.0446873e-06 -5.6876194e-06 -6.0477788e-06) to (7.8445768 7.8445764 7.8445768) with tilt (9.4281249e-14 7.5859086e-08 -1.5571708e-12) triclinic box = (-6.0446873e-06 -5.6876194e-06 -6.0477788e-06) to (7.8445768 7.8445764 7.8445768) with tilt (9.4281249e-14 7.5859086e-08 -1.5575593e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17988634 estimated absolute RMS force accuracy = 1.5343669e-05 estimated relative force accuracy = 1.0655588e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.050988583 -11.648879 216367.09 139347.59 216428.87 -3.9833217 5668.8849 4.0062943 -11.648879 216367.09 139347.59 216428.87 -3.9833217 5668.8849 4.0062943 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18244 ave 18244 max 18244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18244 Ave neighs/atom = 912.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0461951e-06 -5.6876194e-06 -6.0477788e-06) to (7.8465335 7.8445764 7.8445768) with tilt (9.4281249e-14 7.5859086e-08 -1.5575593e-12) triclinic box = (-6.0461951e-06 -5.6890381e-06 -6.0477788e-06) to (7.8465335 7.8465331 7.8445768) with tilt (9.4281249e-14 7.5859086e-08 -1.5575593e-12) triclinic box = (-6.0461951e-06 -5.6890381e-06 -6.0492873e-06) to (7.8465335 7.8465331 7.8465335) with tilt (9.4281249e-14 7.5859086e-08 -1.5575593e-12) triclinic box = (-6.0461951e-06 -5.6890381e-06 -6.0492873e-06) to (7.8465335 7.8465331 7.8465335) with tilt (9.4304767e-14 7.5859086e-08 -1.5575593e-12) triclinic box = (-6.0461951e-06 -5.6890381e-06 -6.0492873e-06) to (7.8465335 7.8465331 7.8465335) with tilt (9.4304767e-14 7.5878008e-08 -1.5575593e-12) triclinic box = (-6.0461951e-06 -5.6890381e-06 -6.0492873e-06) to (7.8465335 7.8465331 7.8465335) with tilt (9.4304767e-14 7.5878008e-08 -1.5579479e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17988374 estimated absolute RMS force accuracy = 1.5342985e-05 estimated relative force accuracy = 1.0655113e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.056465426 -11.647566 215784.22 138910.99 215846.23 -4.0007182 5685.2226 4.0074937 -11.647566 215784.22 138910.99 215846.23 -4.0007182 5685.2226 4.0074937 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 911.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0477029e-06 -5.6890381e-06 -6.0492873e-06) to (7.8484902 7.8465331 7.8465335) with tilt (9.4304767e-14 7.5878008e-08 -1.5579479e-12) triclinic box = (-6.0477029e-06 -5.6904568e-06 -6.0492873e-06) to (7.8484902 7.8484899 7.8465335) with tilt (9.4304767e-14 7.5878008e-08 -1.5579479e-12) triclinic box = (-6.0477029e-06 -5.6904568e-06 -6.0507959e-06) to (7.8484902 7.8484899 7.8484902) with tilt (9.4304767e-14 7.5878008e-08 -1.5579479e-12) triclinic box = (-6.0477029e-06 -5.6904568e-06 -6.0507959e-06) to (7.8484902 7.8484899 7.8484902) with tilt (9.4328284e-14 7.5878008e-08 -1.5579479e-12) triclinic box = (-6.0477029e-06 -5.6904568e-06 -6.0507959e-06) to (7.8484902 7.8484899 7.8484902) with tilt (9.4328284e-14 7.589693e-08 -1.5579479e-12) triclinic box = (-6.0477029e-06 -5.6904568e-06 -6.0507959e-06) to (7.8484902 7.8484899 7.8484902) with tilt (9.4328284e-14 7.589693e-08 -1.5583364e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17988114 estimated absolute RMS force accuracy = 1.5342301e-05 estimated relative force accuracy = 1.0654638e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.061926053 -11.646244 215203.41 138475.26 215265.31 -4.0251633 5701.4941 4.0384198 -11.646244 215203.41 138475.26 215265.31 -4.0251633 5701.4941 4.0384198 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18188 ave 18188 max 18188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18188 Ave neighs/atom = 909.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0492107e-06 -5.6904568e-06 -6.0507959e-06) to (7.850447 7.8484899 7.8484902) with tilt (9.4328284e-14 7.589693e-08 -1.5583364e-12) triclinic box = (-6.0492107e-06 -5.6918755e-06 -6.0507959e-06) to (7.850447 7.8504466 7.8484902) with tilt (9.4328284e-14 7.589693e-08 -1.5583364e-12) triclinic box = (-6.0492107e-06 -5.6918755e-06 -6.0523044e-06) to (7.850447 7.8504466 7.850447) with tilt (9.4328284e-14 7.589693e-08 -1.5583364e-12) triclinic box = (-6.0492107e-06 -5.6918755e-06 -6.0523044e-06) to (7.850447 7.8504466 7.850447) with tilt (9.4351802e-14 7.589693e-08 -1.5583364e-12) triclinic box = (-6.0492107e-06 -5.6918755e-06 -6.0523044e-06) to (7.850447 7.8504466 7.850447) with tilt (9.4351802e-14 7.5915852e-08 -1.5583364e-12) triclinic box = (-6.0492107e-06 -5.6918755e-06 -6.0523044e-06) to (7.850447 7.8504466 7.850447) with tilt (9.4351802e-14 7.5915852e-08 -1.5587249e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17987854 estimated absolute RMS force accuracy = 1.5341618e-05 estimated relative force accuracy = 1.0654164e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.067382819 -11.64492 214623.88 138040.7 214685.43 -4.0706626 5717.6855 4.0879001 -11.64492 214623.88 138040.7 214685.43 -4.0706626 5717.6855 4.0879001 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18182 ave 18182 max 18182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18182 Ave neighs/atom = 909.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0507185e-06 -5.6918755e-06 -6.0523044e-06) to (7.8524037 7.8504466 7.850447) with tilt (9.4351802e-14 7.5915852e-08 -1.5587249e-12) triclinic box = (-6.0507185e-06 -5.6932942e-06 -6.0523044e-06) to (7.8524037 7.8524034 7.850447) with tilt (9.4351802e-14 7.5915852e-08 -1.5587249e-12) triclinic box = (-6.0507185e-06 -5.6932942e-06 -6.053813e-06) to (7.8524037 7.8524034 7.8524037) with tilt (9.4351802e-14 7.5915852e-08 -1.5587249e-12) triclinic box = (-6.0507185e-06 -5.6932942e-06 -6.053813e-06) to (7.8524037 7.8524034 7.8524037) with tilt (9.4375319e-14 7.5915852e-08 -1.5587249e-12) triclinic box = (-6.0507185e-06 -5.6932942e-06 -6.053813e-06) to (7.8524037 7.8524034 7.8524037) with tilt (9.4375319e-14 7.5934774e-08 -1.5587249e-12) triclinic box = (-6.0507185e-06 -5.6932942e-06 -6.053813e-06) to (7.8524037 7.8524034 7.8524037) with tilt (9.4375319e-14 7.5934774e-08 -1.5591134e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17987594 estimated absolute RMS force accuracy = 1.5340936e-05 estimated relative force accuracy = 1.065369e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.072826588 -11.643599 214045.24 137607.39 214106.79 -4.0719988 5733.8966 4.0855004 -11.643599 214045.24 137607.39 214106.79 -4.0719988 5733.8966 4.0855004 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 907.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0522262e-06 -5.6932942e-06 -6.053813e-06) to (7.8543605 7.8524034 7.8524037) with tilt (9.4375319e-14 7.5934774e-08 -1.5591134e-12) triclinic box = (-6.0522262e-06 -5.6947129e-06 -6.053813e-06) to (7.8543605 7.8543601 7.8524037) with tilt (9.4375319e-14 7.5934774e-08 -1.5591134e-12) triclinic box = (-6.0522262e-06 -5.6947129e-06 -6.0553215e-06) to (7.8543605 7.8543601 7.8543605) with tilt (9.4375319e-14 7.5934774e-08 -1.5591134e-12) triclinic box = (-6.0522262e-06 -5.6947129e-06 -6.0553215e-06) to (7.8543605 7.8543601 7.8543605) with tilt (9.4398836e-14 7.5934774e-08 -1.5591134e-12) triclinic box = (-6.0522262e-06 -5.6947129e-06 -6.0553215e-06) to (7.8543605 7.8543601 7.8543605) with tilt (9.4398836e-14 7.5953697e-08 -1.5591134e-12) triclinic box = (-6.0522262e-06 -5.6947129e-06 -6.0553215e-06) to (7.8543605 7.8543601 7.8543605) with tilt (9.4398836e-14 7.5953697e-08 -1.5595019e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17987334 estimated absolute RMS force accuracy = 1.5340254e-05 estimated relative force accuracy = 1.0653217e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.078261934 -11.642282 213467.62 137174.55 213529.04 -4.1106928 5749.7385 4.1346277 -11.642282 213467.62 137174.55 213529.04 -4.1106928 5749.7385 4.1346277 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 907.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.053734e-06 -5.6947129e-06 -6.0553215e-06) to (7.8563172 7.8543601 7.8543605) with tilt (9.4398836e-14 7.5953697e-08 -1.5595019e-12) triclinic box = (-6.053734e-06 -5.6961317e-06 -6.0553215e-06) to (7.8563172 7.8563169 7.8543605) with tilt (9.4398836e-14 7.5953697e-08 -1.5595019e-12) triclinic box = (-6.053734e-06 -5.6961317e-06 -6.0568301e-06) to (7.8563172 7.8563169 7.8563172) with tilt (9.4398836e-14 7.5953697e-08 -1.5595019e-12) triclinic box = (-6.053734e-06 -5.6961317e-06 -6.0568301e-06) to (7.8563172 7.8563169 7.8563172) with tilt (9.4422354e-14 7.5953697e-08 -1.5595019e-12) triclinic box = (-6.053734e-06 -5.6961317e-06 -6.0568301e-06) to (7.8563172 7.8563169 7.8563172) with tilt (9.4422354e-14 7.5972619e-08 -1.5595019e-12) triclinic box = (-6.053734e-06 -5.6961317e-06 -6.0568301e-06) to (7.8563172 7.8563169 7.8563172) with tilt (9.4422354e-14 7.5972619e-08 -1.5598904e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17987075 estimated absolute RMS force accuracy = 1.5339573e-05 estimated relative force accuracy = 1.0652744e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.083680316 -11.640942 212892.9 136743.63 212954.68 -4.0133831 5766.2109 4.2145581 -11.640942 212892.9 136743.63 212954.68 -4.0133831 5766.2109 4.2145581 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 907.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0552418e-06 -5.6961317e-06 -6.0568301e-06) to (7.8582739 7.8563169 7.8563172) with tilt (9.4422354e-14 7.5972619e-08 -1.5598904e-12) triclinic box = (-6.0552418e-06 -5.6975504e-06 -6.0568301e-06) to (7.8582739 7.8582736 7.8563172) with tilt (9.4422354e-14 7.5972619e-08 -1.5598904e-12) triclinic box = (-6.0552418e-06 -5.6975504e-06 -6.0583386e-06) to (7.8582739 7.8582736 7.858274) with tilt (9.4422354e-14 7.5972619e-08 -1.5598904e-12) triclinic box = (-6.0552418e-06 -5.6975504e-06 -6.0583386e-06) to (7.8582739 7.8582736 7.858274) with tilt (9.4445871e-14 7.5972619e-08 -1.5598904e-12) triclinic box = (-6.0552418e-06 -5.6975504e-06 -6.0583386e-06) to (7.8582739 7.8582736 7.858274) with tilt (9.4445871e-14 7.5991541e-08 -1.5598904e-12) triclinic box = (-6.0552418e-06 -5.6975504e-06 -6.0583386e-06) to (7.8582739 7.8582736 7.858274) with tilt (9.4445871e-14 7.5991541e-08 -1.560279e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17986815 estimated absolute RMS force accuracy = 1.5338893e-05 estimated relative force accuracy = 1.0652272e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.089096787 -11.639622 212318.72 136313.17 212379.81 -4.1595287 5782.3406 4.1662257 -11.639622 212318.72 136313.17 212379.81 -4.1595287 5782.3406 4.1662257 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 907.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0567496e-06 -5.6975504e-06 -6.0583386e-06) to (7.8602307 7.8582736 7.858274) with tilt (9.4445871e-14 7.5991541e-08 -1.560279e-12) triclinic box = (-6.0567496e-06 -5.6989691e-06 -6.0583386e-06) to (7.8602307 7.8602303 7.858274) with tilt (9.4445871e-14 7.5991541e-08 -1.560279e-12) triclinic box = (-6.0567496e-06 -5.6989691e-06 -6.0598472e-06) to (7.8602307 7.8602303 7.8602307) with tilt (9.4445871e-14 7.5991541e-08 -1.560279e-12) triclinic box = (-6.0567496e-06 -5.6989691e-06 -6.0598472e-06) to (7.8602307 7.8602303 7.8602307) with tilt (9.4469389e-14 7.5991541e-08 -1.560279e-12) triclinic box = (-6.0567496e-06 -5.6989691e-06 -6.0598472e-06) to (7.8602307 7.8602303 7.8602307) with tilt (9.4469389e-14 7.6010463e-08 -1.560279e-12) triclinic box = (-6.0567496e-06 -5.6989691e-06 -6.0598472e-06) to (7.8602307 7.8602303 7.8602307) with tilt (9.4469389e-14 7.6010463e-08 -1.5606675e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17986556 estimated absolute RMS force accuracy = 1.5338213e-05 estimated relative force accuracy = 1.0651799e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.094494205 -11.638292 211745.57 135883.98 211806.59 -4.1903763 5798.126 4.2006921 -11.638292 211745.57 135883.98 211806.59 -4.1903763 5798.126 4.2006921 Loop time of 3.2e-07 on 1 procs for 0 steps with 20 atoms 312.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18140 ave 18140 max 18140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18140 Ave neighs/atom = 907 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0582574e-06 -5.6989691e-06 -6.0598472e-06) to (7.8621874 7.8602303 7.8602307) with tilt (9.4469389e-14 7.6010463e-08 -1.5606675e-12) triclinic box = (-6.0582574e-06 -5.7003878e-06 -6.0598472e-06) to (7.8621874 7.8621871 7.8602307) with tilt (9.4469389e-14 7.6010463e-08 -1.5606675e-12) triclinic box = (-6.0582574e-06 -5.7003878e-06 -6.0613557e-06) to (7.8621874 7.8621871 7.8621874) with tilt (9.4469389e-14 7.6010463e-08 -1.5606675e-12) triclinic box = (-6.0582574e-06 -5.7003878e-06 -6.0613557e-06) to (7.8621874 7.8621871 7.8621874) with tilt (9.4492906e-14 7.6010463e-08 -1.5606675e-12) triclinic box = (-6.0582574e-06 -5.7003878e-06 -6.0613557e-06) to (7.8621874 7.8621871 7.8621874) with tilt (9.4492906e-14 7.6029385e-08 -1.5606675e-12) triclinic box = (-6.0582574e-06 -5.7003878e-06 -6.0613557e-06) to (7.8621874 7.8621871 7.8621874) with tilt (9.4492906e-14 7.6029385e-08 -1.561056e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17986296 estimated absolute RMS force accuracy = 1.5337534e-05 estimated relative force accuracy = 1.0651328e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.099890459 -11.636958 211173.86 135455.82 211234.62 -4.2319515 5813.9956 4.2569694 -11.636958 211173.86 135455.82 211234.62 -4.2319515 5813.9956 4.2569694 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18124 ave 18124 max 18124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18124 Ave neighs/atom = 906.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0597651e-06 -5.7003878e-06 -6.0613557e-06) to (7.8641442 7.8621871 7.8621874) with tilt (9.4492906e-14 7.6029385e-08 -1.561056e-12) triclinic box = (-6.0597651e-06 -5.7018065e-06 -6.0613557e-06) to (7.8641442 7.8641438 7.8621874) with tilt (9.4492906e-14 7.6029385e-08 -1.561056e-12) triclinic box = (-6.0597651e-06 -5.7018065e-06 -6.0628643e-06) to (7.8641442 7.8641438 7.8641442) with tilt (9.4492906e-14 7.6029385e-08 -1.561056e-12) triclinic box = (-6.0597651e-06 -5.7018065e-06 -6.0628643e-06) to (7.8641442 7.8641438 7.8641442) with tilt (9.4516423e-14 7.6029385e-08 -1.561056e-12) triclinic box = (-6.0597651e-06 -5.7018065e-06 -6.0628643e-06) to (7.8641442 7.8641438 7.8641442) with tilt (9.4516423e-14 7.6048308e-08 -1.561056e-12) triclinic box = (-6.0597651e-06 -5.7018065e-06 -6.0628643e-06) to (7.8641442 7.8641438 7.8641442) with tilt (9.4516423e-14 7.6048308e-08 -1.5614445e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17986037 estimated absolute RMS force accuracy = 1.5336856e-05 estimated relative force accuracy = 1.0650857e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.10526992 -11.635626 210603.39 135028.5 210664.45 -4.2345929 5829.8015 4.2437407 -11.635626 210603.39 135028.5 210664.45 -4.2345929 5829.8015 4.2437407 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18124 ave 18124 max 18124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18124 Ave neighs/atom = 906.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.0612729e-06 -5.7018065e-06 -6.0628643e-06) to (7.8661009 7.8641438 7.8641442) with tilt (9.4516423e-14 7.6048308e-08 -1.5614445e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0628643e-06) to (7.8661009 7.8661006 7.8641442) with tilt (9.4516423e-14 7.6048308e-08 -1.5614445e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4516423e-14 7.6048308e-08 -1.5614445e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.6048308e-08 -1.5614445e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.606723e-08 -1.5614445e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.606723e-08 -1.561833e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985777 estimated absolute RMS force accuracy = 1.5336178e-05 estimated relative force accuracy = 1.0650386e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3908 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0.11064388 -11.634298 210034.03 134602.22 210094.48 -4.2727194 5845.4339 4.2867971 -11.634298 210034.03 134602.22 210094.48 -4.2727194 5845.4339 4.2867971 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18116 ave 18116 max 18116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18116 Ave neighs/atom = 905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 184910.24270957856788 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.606723e-08 -1.561833e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.606723e-08 -1.561833e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.606723e-08 -1.561833e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.606723e-08 -1.561833e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.606723e-08 -1.561833e-12) triclinic box = (-6.0612729e-06 -5.7032252e-06 -6.0643728e-06) to (7.8661009 7.8661006 7.8661009) with tilt (9.4539941e-14 7.606723e-08 -1.561833e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985777 estimated absolute RMS force accuracy = 1.5336178e-05 estimated relative force accuracy = 1.0650386e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3908 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3908 0 -11.634298 210034.03 134602.22 210094.48 -4.2727194 5845.4339 4.2867971 -11.634298 210034.03 134602.22 210094.48 -4.2727194 5845.4339 4.2867971 3911 0 -11.634298 210033.9 134602.14 210094.37 -4.2628193 5845.4441 4.2765758 -11.634298 210033.9 134602.14 210094.37 -4.2628193 5845.4441 4.2765758 Loop time of 0.0292898 on 1 procs for 3 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6342976932934 -11.6342982524329 -11.6342982524329 Force two-norm initial, final = 99.091538 99.09149 Force max component initial, final = 63.820978 63.82095 Final line search alpha, max atom move = 2.3908746e-11 1.5258789e-09 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02514 | 0.02514 | 0.02514 | 0.0 | 85.83 Bond | 1.2382e-05 | 1.2382e-05 | 1.2382e-05 | 0.0 | 0.04 Kspace | 0.00021306 | 0.00021306 | 0.00021306 | 0.0 | 0.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016369 | 0.0016369 | 0.0016369 | 0.0 | 5.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.422e-06 | 7.422e-06 | 7.422e-06 | 0.0 | 0.03 Other | | 0.00228 | | | 7.78 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18116 ave 18116 max 18116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18116 Ave neighs/atom = 905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985777 estimated absolute RMS force accuracy = 1.5336178e-05 estimated relative force accuracy = 1.0650386e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3911 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3911 0.11064453 -11.634298 210025.7 134602.13 210084.54 -4.1089682 5846.3884 4.1139208 -11.634298 210025.7 134602.13 210084.54 -4.1089682 5846.3884 4.1139208 3953 0.0019702414 -11.63462 213781.35 135536.5 213837.61 -21.272993 5442.0841 21.373833 -11.63462 213781.35 135536.5 213837.61 -21.272993 5442.0841 21.373833 Loop time of 0.0259312 on 1 procs for 42 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6342982524329 -11.6346197467842 -11.6346197746425 Force two-norm initial, final = 0.4611121 0.0085325581 Force max component initial, final = 0.11064453 0.0019702414 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 42 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02398 | 0.02398 | 0.02398 | 0.0 | 92.47 Bond | 9.919e-06 | 9.919e-06 | 9.919e-06 | 0.0 | 0.04 Kspace | 0.00020852 | 0.00020852 | 0.00020852 | 0.0 | 0.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015944 | 0.0015944 | 0.0015944 | 0.0 | 6.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001386 | | | 0.53 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18116 ave 18116 max 18116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18116 Ave neighs/atom = 905.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 96 =========================== Changing box ... triclinic box = (-6.174239e-06 -5.7955076e-06 -6.2084055e-06) to (7.8267706 7.8661007 7.8661011) with tilt (-5.5478794e-12 8.4083718e-08 4.0919884e-12) triclinic box = (-6.174239e-06 -5.7665301e-06 -6.2084055e-06) to (7.8267706 7.8267701 7.8661011) with tilt (-5.5478794e-12 8.4083718e-08 4.0919884e-12) triclinic box = (-6.174239e-06 -5.7665301e-06 -6.1773635e-06) to (7.8267706 7.8267701 7.8267706) with tilt (-5.5478794e-12 8.4083718e-08 4.0919884e-12) triclinic box = (-6.174239e-06 -5.7665301e-06 -6.1773635e-06) to (7.8267706 7.8267701 7.8267706) with tilt (-5.52014e-12 8.4083718e-08 4.0919884e-12) triclinic box = (-6.174239e-06 -5.7665301e-06 -6.1773635e-06) to (7.8267706 7.8267701 7.8267706) with tilt (-5.52014e-12 8.3663299e-08 4.0919884e-12) triclinic box = (-6.174239e-06 -5.7665301e-06 -6.1773635e-06) to (7.8267706 7.8267701 7.8267706) with tilt (-5.52014e-12 8.3663299e-08 4.0715284e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17991002 estimated absolute RMS force accuracy = 1.5349926e-05 estimated relative force accuracy = 1.0659934e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.11609727 -11.660483 225637.85 144325.06 225696.41 -18.507562 5109.1485 18.581504 -11.660483 225637.85 144325.06 225696.41 -18.507562 5109.1485 18.581504 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18492 ave 18492 max 18492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18492 Ave neighs/atom = 924.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1757903e-06 -5.7665301e-06 -6.1773635e-06) to (7.8287371 7.8267701 7.8267706) with tilt (-5.52014e-12 8.3663299e-08 4.0715284e-12) triclinic box = (-6.1757903e-06 -5.767979e-06 -6.1773635e-06) to (7.8287371 7.8287367 7.8267706) with tilt (-5.52014e-12 8.3663299e-08 4.0715284e-12) triclinic box = (-6.1757903e-06 -5.767979e-06 -6.1789156e-06) to (7.8287371 7.8287367 7.8287371) with tilt (-5.52014e-12 8.3663299e-08 4.0715284e-12) triclinic box = (-6.1757903e-06 -5.767979e-06 -6.1789156e-06) to (7.8287371 7.8287367 7.8287371) with tilt (-5.521527e-12 8.3663299e-08 4.0715284e-12) triclinic box = (-6.1757903e-06 -5.767979e-06 -6.1789156e-06) to (7.8287371 7.8287367 7.8287371) with tilt (-5.521527e-12 8.368432e-08 4.0715284e-12) triclinic box = (-6.1757903e-06 -5.767979e-06 -6.1789156e-06) to (7.8287371 7.8287367 7.8287371) with tilt (-5.521527e-12 8.368432e-08 4.0725514e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1799074 estimated absolute RMS force accuracy = 1.5349232e-05 estimated relative force accuracy = 1.0659452e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.11024117 -11.659198 225032.21 143875.59 225090.5 -18.532202 5126.2756 18.624994 -11.659198 225032.21 143875.59 225090.5 -18.532202 5126.2756 18.624994 Loop time of 4e-07 on 1 procs for 0 steps with 20 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18488 ave 18488 max 18488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18488 Ave neighs/atom = 924.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1773416e-06 -5.767979e-06 -6.1789156e-06) to (7.8307036 7.8287367 7.8287371) with tilt (-5.521527e-12 8.368432e-08 4.0725514e-12) triclinic box = (-6.1773416e-06 -5.7694279e-06 -6.1789156e-06) to (7.8307036 7.8307032 7.8287371) with tilt (-5.521527e-12 8.368432e-08 4.0725514e-12) triclinic box = (-6.1773416e-06 -5.7694279e-06 -6.1804677e-06) to (7.8307036 7.8307032 7.8307036) with tilt (-5.521527e-12 8.368432e-08 4.0725514e-12) triclinic box = (-6.1773416e-06 -5.7694279e-06 -6.1804677e-06) to (7.8307036 7.8307032 7.8307036) with tilt (-5.522914e-12 8.368432e-08 4.0725514e-12) triclinic box = (-6.1773416e-06 -5.7694279e-06 -6.1804677e-06) to (7.8307036 7.8307032 7.8307036) with tilt (-5.522914e-12 8.3705341e-08 4.0725514e-12) triclinic box = (-6.1773416e-06 -5.7694279e-06 -6.1804677e-06) to (7.8307036 7.8307032 7.8307036) with tilt (-5.522914e-12 8.3705341e-08 4.0735744e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990478 estimated absolute RMS force accuracy = 1.5348539e-05 estimated relative force accuracy = 1.065897e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.10439523 -11.657923 224427.73 143426.71 224485.92 -18.712192 5143.6382 18.793428 -11.657923 224427.73 143426.71 224485.92 -18.712192 5143.6382 18.793428 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18476 ave 18476 max 18476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18476 Ave neighs/atom = 923.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1788929e-06 -5.7694279e-06 -6.1804677e-06) to (7.8326701 7.8307032 7.8307036) with tilt (-5.522914e-12 8.3705341e-08 4.0735744e-12) triclinic box = (-6.1788929e-06 -5.7708767e-06 -6.1804677e-06) to (7.8326701 7.8326697 7.8307036) with tilt (-5.522914e-12 8.3705341e-08 4.0735744e-12) triclinic box = (-6.1788929e-06 -5.7708767e-06 -6.1820198e-06) to (7.8326701 7.8326697 7.8326701) with tilt (-5.522914e-12 8.3705341e-08 4.0735744e-12) triclinic box = (-6.1788929e-06 -5.7708767e-06 -6.1820198e-06) to (7.8326701 7.8326697 7.8326701) with tilt (-5.5243009e-12 8.3705341e-08 4.0735744e-12) triclinic box = (-6.1788929e-06 -5.7708767e-06 -6.1820198e-06) to (7.8326701 7.8326697 7.8326701) with tilt (-5.5243009e-12 8.3726362e-08 4.0735744e-12) triclinic box = (-6.1788929e-06 -5.7708767e-06 -6.1820198e-06) to (7.8326701 7.8326697 7.8326701) with tilt (-5.5243009e-12 8.3726362e-08 4.0745974e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17990217 estimated absolute RMS force accuracy = 1.5347847e-05 estimated relative force accuracy = 1.065849e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.098562091 -11.656641 223824.62 142979.26 223882.8 -18.925183 5160.8421 19.02582 -11.656641 223824.62 142979.26 223882.8 -18.925183 5160.8421 19.02582 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 921.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1804442e-06 -5.7708767e-06 -6.1820198e-06) to (7.8346367 7.8326697 7.8326701) with tilt (-5.5243009e-12 8.3726362e-08 4.0745974e-12) triclinic box = (-6.1804442e-06 -5.7723256e-06 -6.1820198e-06) to (7.8346367 7.8346362 7.8326701) with tilt (-5.5243009e-12 8.3726362e-08 4.0745974e-12) triclinic box = (-6.1804442e-06 -5.7723256e-06 -6.1835719e-06) to (7.8346367 7.8346362 7.8346367) with tilt (-5.5243009e-12 8.3726362e-08 4.0745974e-12) triclinic box = (-6.1804442e-06 -5.7723256e-06 -6.1835719e-06) to (7.8346367 7.8346362 7.8346367) with tilt (-5.5256879e-12 8.3726362e-08 4.0745974e-12) triclinic box = (-6.1804442e-06 -5.7723256e-06 -6.1835719e-06) to (7.8346367 7.8346362 7.8346367) with tilt (-5.5256879e-12 8.3747383e-08 4.0745974e-12) triclinic box = (-6.1804442e-06 -5.7723256e-06 -6.1835719e-06) to (7.8346367 7.8346362 7.8346367) with tilt (-5.5256879e-12 8.3747383e-08 4.0756204e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17989955 estimated absolute RMS force accuracy = 1.5347155e-05 estimated relative force accuracy = 1.0658009e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.092738965 -11.655358 223222.98 142532.86 223281.31 -18.977849 5177.8023 19.039812 -11.655358 223222.98 142532.86 223281.31 -18.977849 5177.8023 19.039812 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18392 ave 18392 max 18392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18392 Ave neighs/atom = 919.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1819956e-06 -5.7723256e-06 -6.1835719e-06) to (7.8366032 7.8346362 7.8346367) with tilt (-5.5256879e-12 8.3747383e-08 4.0756204e-12) triclinic box = (-6.1819956e-06 -5.7737745e-06 -6.1835719e-06) to (7.8366032 7.8366028 7.8346367) with tilt (-5.5256879e-12 8.3747383e-08 4.0756204e-12) triclinic box = (-6.1819956e-06 -5.7737745e-06 -6.185124e-06) to (7.8366032 7.8366028 7.8366032) with tilt (-5.5256879e-12 8.3747383e-08 4.0756204e-12) triclinic box = (-6.1819956e-06 -5.7737745e-06 -6.185124e-06) to (7.8366032 7.8366028 7.8366032) with tilt (-5.5270749e-12 8.3747383e-08 4.0756204e-12) triclinic box = (-6.1819956e-06 -5.7737745e-06 -6.185124e-06) to (7.8366032 7.8366028 7.8366032) with tilt (-5.5270749e-12 8.3768404e-08 4.0756204e-12) triclinic box = (-6.1819956e-06 -5.7737745e-06 -6.185124e-06) to (7.8366032 7.8366028 7.8366032) with tilt (-5.5270749e-12 8.3768404e-08 4.0766434e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17989694 estimated absolute RMS force accuracy = 1.5346464e-05 estimated relative force accuracy = 1.0657529e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.086927984 -11.654077 222622.94 142087.31 222680.21 -19.155823 5194.8582 19.263608 -11.654077 222622.94 142087.31 222680.21 -19.155823 5194.8582 19.263608 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18372 ave 18372 max 18372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18372 Ave neighs/atom = 918.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1835469e-06 -5.7737745e-06 -6.185124e-06) to (7.8385697 7.8366028 7.8366032) with tilt (-5.5270749e-12 8.3768404e-08 4.0766434e-12) triclinic box = (-6.1835469e-06 -5.7752234e-06 -6.185124e-06) to (7.8385697 7.8385693 7.8366032) with tilt (-5.5270749e-12 8.3768404e-08 4.0766434e-12) triclinic box = (-6.1835469e-06 -5.7752234e-06 -6.1866761e-06) to (7.8385697 7.8385693 7.8385697) with tilt (-5.5270749e-12 8.3768404e-08 4.0766434e-12) triclinic box = (-6.1835469e-06 -5.7752234e-06 -6.1866761e-06) to (7.8385697 7.8385693 7.8385697) with tilt (-5.5284618e-12 8.3768404e-08 4.0766434e-12) triclinic box = (-6.1835469e-06 -5.7752234e-06 -6.1866761e-06) to (7.8385697 7.8385693 7.8385697) with tilt (-5.5284618e-12 8.3789425e-08 4.0766434e-12) triclinic box = (-6.1835469e-06 -5.7752234e-06 -6.1866761e-06) to (7.8385697 7.8385693 7.8385697) with tilt (-5.5284618e-12 8.3789425e-08 4.0776664e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17989432 estimated absolute RMS force accuracy = 1.5345774e-05 estimated relative force accuracy = 1.065705e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.081124801 -11.652789 222023.36 141642.93 222081.14 -19.343022 5211.7529 19.433958 -11.652789 222023.36 141642.93 222081.14 -19.343022 5211.7529 19.433958 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18362 ave 18362 max 18362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18362 Ave neighs/atom = 918.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1850982e-06 -5.7752234e-06 -6.1866761e-06) to (7.8405362 7.8385693 7.8385697) with tilt (-5.5284618e-12 8.3789425e-08 4.0776664e-12) triclinic box = (-6.1850982e-06 -5.7766722e-06 -6.1866761e-06) to (7.8405362 7.8405358 7.8385697) with tilt (-5.5284618e-12 8.3789425e-08 4.0776664e-12) triclinic box = (-6.1850982e-06 -5.7766722e-06 -6.1882282e-06) to (7.8405362 7.8405358 7.8405362) with tilt (-5.5284618e-12 8.3789425e-08 4.0776664e-12) triclinic box = (-6.1850982e-06 -5.7766722e-06 -6.1882282e-06) to (7.8405362 7.8405358 7.8405362) with tilt (-5.5298488e-12 8.3789425e-08 4.0776664e-12) triclinic box = (-6.1850982e-06 -5.7766722e-06 -6.1882282e-06) to (7.8405362 7.8405358 7.8405362) with tilt (-5.5298488e-12 8.3810446e-08 4.0776664e-12) triclinic box = (-6.1850982e-06 -5.7766722e-06 -6.1882282e-06) to (7.8405362 7.8405358 7.8405362) with tilt (-5.5298488e-12 8.3810446e-08 4.0786894e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17989171 estimated absolute RMS force accuracy = 1.5345084e-05 estimated relative force accuracy = 1.0656571e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.075338184 -11.651502 221425.77 141199.97 221483.42 -19.431192 5228.5054 19.505505 -11.651502 221425.77 141199.97 221483.42 -19.431192 5228.5054 19.505505 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18332 ave 18332 max 18332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18332 Ave neighs/atom = 916.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1866495e-06 -5.7766722e-06 -6.1882282e-06) to (7.8425028 7.8405358 7.8405362) with tilt (-5.5298488e-12 8.3810446e-08 4.0786894e-12) triclinic box = (-6.1866495e-06 -5.7781211e-06 -6.1882282e-06) to (7.8425028 7.8425023 7.8405362) with tilt (-5.5298488e-12 8.3810446e-08 4.0786894e-12) triclinic box = (-6.1866495e-06 -5.7781211e-06 -6.1897803e-06) to (7.8425028 7.8425023 7.8425028) with tilt (-5.5298488e-12 8.3810446e-08 4.0786894e-12) triclinic box = (-6.1866495e-06 -5.7781211e-06 -6.1897803e-06) to (7.8425028 7.8425023 7.8425028) with tilt (-5.5312358e-12 8.3810446e-08 4.0786894e-12) triclinic box = (-6.1866495e-06 -5.7781211e-06 -6.1897803e-06) to (7.8425028 7.8425023 7.8425028) with tilt (-5.5312358e-12 8.3831466e-08 4.0786894e-12) triclinic box = (-6.1866495e-06 -5.7781211e-06 -6.1897803e-06) to (7.8425028 7.8425023 7.8425028) with tilt (-5.5312358e-12 8.3831466e-08 4.0797124e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17988909 estimated absolute RMS force accuracy = 1.5344395e-05 estimated relative force accuracy = 1.0656093e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.069554532 -11.650216 220829.42 140757.71 220886.98 -19.617998 5245.185 19.723228 -11.650216 220829.42 140757.71 220886.98 -19.617998 5245.185 19.723228 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18284 ave 18284 max 18284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18284 Ave neighs/atom = 914.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1882008e-06 -5.7781211e-06 -6.1897803e-06) to (7.8444693 7.8425023 7.8425028) with tilt (-5.5312358e-12 8.3831466e-08 4.0797124e-12) triclinic box = (-6.1882008e-06 -5.77957e-06 -6.1897803e-06) to (7.8444693 7.8444689 7.8425028) with tilt (-5.5312358e-12 8.3831466e-08 4.0797124e-12) triclinic box = (-6.1882008e-06 -5.77957e-06 -6.1913324e-06) to (7.8444693 7.8444689 7.8444693) with tilt (-5.5312358e-12 8.3831466e-08 4.0797124e-12) triclinic box = (-6.1882008e-06 -5.77957e-06 -6.1913324e-06) to (7.8444693 7.8444689 7.8444693) with tilt (-5.5326228e-12 8.3831466e-08 4.0797124e-12) triclinic box = (-6.1882008e-06 -5.77957e-06 -6.1913324e-06) to (7.8444693 7.8444689 7.8444693) with tilt (-5.5326228e-12 8.3852487e-08 4.0797124e-12) triclinic box = (-6.1882008e-06 -5.77957e-06 -6.1913324e-06) to (7.8444693 7.8444689 7.8444693) with tilt (-5.5326228e-12 8.3852487e-08 4.0807354e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17988648 estimated absolute RMS force accuracy = 1.5343707e-05 estimated relative force accuracy = 1.0655614e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.063788445 -11.648919 220234.87 140316.79 220292.28 -19.744071 5262.1653 19.837756 -11.648919 220234.87 140316.79 220292.28 -19.744071 5262.1653 19.837756 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18252 ave 18252 max 18252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18252 Ave neighs/atom = 912.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1897521e-06 -5.77957e-06 -6.1913324e-06) to (7.8464358 7.8444689 7.8444693) with tilt (-5.5326228e-12 8.3852487e-08 4.0807354e-12) triclinic box = (-6.1897521e-06 -5.7810189e-06 -6.1913324e-06) to (7.8464358 7.8464354 7.8444693) with tilt (-5.5326228e-12 8.3852487e-08 4.0807354e-12) triclinic box = (-6.1897521e-06 -5.7810189e-06 -6.1928845e-06) to (7.8464358 7.8464354 7.8464358) with tilt (-5.5326228e-12 8.3852487e-08 4.0807354e-12) triclinic box = (-6.1897521e-06 -5.7810189e-06 -6.1928845e-06) to (7.8464358 7.8464354 7.8464358) with tilt (-5.5340097e-12 8.3852487e-08 4.0807354e-12) triclinic box = (-6.1897521e-06 -5.7810189e-06 -6.1928845e-06) to (7.8464358 7.8464354 7.8464358) with tilt (-5.5340097e-12 8.3873508e-08 4.0807354e-12) triclinic box = (-6.1897521e-06 -5.7810189e-06 -6.1928845e-06) to (7.8464358 7.8464354 7.8464358) with tilt (-5.5340097e-12 8.3873508e-08 4.0817584e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17988387 estimated absolute RMS force accuracy = 1.5343019e-05 estimated relative force accuracy = 1.0655137e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.058029118 -11.647635 219641.14 139876.78 219698.44 -19.889284 5278.7592 19.95656 -11.647635 219641.14 139876.78 219698.44 -19.889284 5278.7592 19.95656 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18220 ave 18220 max 18220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18220 Ave neighs/atom = 911 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1913035e-06 -5.7810189e-06 -6.1928845e-06) to (7.8484023 7.8464354 7.8464358) with tilt (-5.5340097e-12 8.3873508e-08 4.0817584e-12) triclinic box = (-6.1913035e-06 -5.7824678e-06 -6.1928845e-06) to (7.8484023 7.8484019 7.8464358) with tilt (-5.5340097e-12 8.3873508e-08 4.0817584e-12) triclinic box = (-6.1913035e-06 -5.7824678e-06 -6.1944366e-06) to (7.8484023 7.8484019 7.8484023) with tilt (-5.5340097e-12 8.3873508e-08 4.0817584e-12) triclinic box = (-6.1913035e-06 -5.7824678e-06 -6.1944366e-06) to (7.8484023 7.8484019 7.8484023) with tilt (-5.5353967e-12 8.3873508e-08 4.0817584e-12) triclinic box = (-6.1913035e-06 -5.7824678e-06 -6.1944366e-06) to (7.8484023 7.8484019 7.8484023) with tilt (-5.5353967e-12 8.3894529e-08 4.0817584e-12) triclinic box = (-6.1913035e-06 -5.7824678e-06 -6.1944366e-06) to (7.8484023 7.8484019 7.8484023) with tilt (-5.5353967e-12 8.3894529e-08 4.0827814e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17988125 estimated absolute RMS force accuracy = 1.5342332e-05 estimated relative force accuracy = 1.065466e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.052284701 -11.646335 219049.16 139438.14 219106.31 -20.036693 5295.2231 20.14031 -11.646335 219049.16 139438.14 219106.31 -20.036693 5295.2231 20.14031 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18208 ave 18208 max 18208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18208 Ave neighs/atom = 910.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1928548e-06 -5.7824678e-06 -6.1944366e-06) to (7.8503689 7.8484019 7.8484023) with tilt (-5.5353967e-12 8.3894529e-08 4.0827814e-12) triclinic box = (-6.1928548e-06 -5.7839166e-06 -6.1944366e-06) to (7.8503689 7.8503684 7.8484023) with tilt (-5.5353967e-12 8.3894529e-08 4.0827814e-12) triclinic box = (-6.1928548e-06 -5.7839166e-06 -6.1959887e-06) to (7.8503689 7.8503684 7.8503689) with tilt (-5.5353967e-12 8.3894529e-08 4.0827814e-12) triclinic box = (-6.1928548e-06 -5.7839166e-06 -6.1959887e-06) to (7.8503689 7.8503684 7.8503689) with tilt (-5.5367837e-12 8.3894529e-08 4.0827814e-12) triclinic box = (-6.1928548e-06 -5.7839166e-06 -6.1959887e-06) to (7.8503689 7.8503684 7.8503689) with tilt (-5.5367837e-12 8.391555e-08 4.0827814e-12) triclinic box = (-6.1928548e-06 -5.7839166e-06 -6.1959887e-06) to (7.8503689 7.8503684 7.8503689) with tilt (-5.5367837e-12 8.391555e-08 4.0838044e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17987864 estimated absolute RMS force accuracy = 1.5341645e-05 estimated relative force accuracy = 1.0654183e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.04654602 -11.64504 218458.42 139000.16 218515.64 -20.176361 5311.9013 20.229051 -11.64504 218458.42 139000.16 218515.64 -20.176361 5311.9013 20.229051 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18188 ave 18188 max 18188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18188 Ave neighs/atom = 909.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1944061e-06 -5.7839166e-06 -6.1959887e-06) to (7.8523354 7.8503684 7.8503689) with tilt (-5.5367837e-12 8.391555e-08 4.0838044e-12) triclinic box = (-6.1944061e-06 -5.7853655e-06 -6.1959887e-06) to (7.8523354 7.852335 7.8503689) with tilt (-5.5367837e-12 8.391555e-08 4.0838044e-12) triclinic box = (-6.1944061e-06 -5.7853655e-06 -6.1975408e-06) to (7.8523354 7.852335 7.8523354) with tilt (-5.5367837e-12 8.391555e-08 4.0838044e-12) triclinic box = (-6.1944061e-06 -5.7853655e-06 -6.1975408e-06) to (7.8523354 7.852335 7.8523354) with tilt (-5.5381706e-12 8.391555e-08 4.0838044e-12) triclinic box = (-6.1944061e-06 -5.7853655e-06 -6.1975408e-06) to (7.8523354 7.852335 7.8523354) with tilt (-5.5381706e-12 8.3936571e-08 4.0838044e-12) triclinic box = (-6.1944061e-06 -5.7853655e-06 -6.1975408e-06) to (7.8523354 7.852335 7.8523354) with tilt (-5.5381706e-12 8.3936571e-08 4.0848274e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17987603 estimated absolute RMS force accuracy = 1.534096e-05 estimated relative force accuracy = 1.0653707e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.04082091 -11.643747 217868.94 138563.38 217925.86 -20.329436 5328.3656 20.417673 -11.643747 217868.94 138563.38 217925.86 -20.329436 5328.3656 20.417673 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18188 ave 18188 max 18188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18188 Ave neighs/atom = 909.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1959574e-06 -5.7853655e-06 -6.1975408e-06) to (7.8543019 7.852335 7.8523354) with tilt (-5.5381706e-12 8.3936571e-08 4.0848274e-12) triclinic box = (-6.1959574e-06 -5.7868144e-06 -6.1975408e-06) to (7.8543019 7.8543015 7.8523354) with tilt (-5.5381706e-12 8.3936571e-08 4.0848274e-12) triclinic box = (-6.1959574e-06 -5.7868144e-06 -6.1990929e-06) to (7.8543019 7.8543015 7.8543019) with tilt (-5.5381706e-12 8.3936571e-08 4.0848274e-12) triclinic box = (-6.1959574e-06 -5.7868144e-06 -6.1990929e-06) to (7.8543019 7.8543015 7.8543019) with tilt (-5.5395576e-12 8.3936571e-08 4.0848274e-12) triclinic box = (-6.1959574e-06 -5.7868144e-06 -6.1990929e-06) to (7.8543019 7.8543015 7.8543019) with tilt (-5.5395576e-12 8.3957592e-08 4.0848274e-12) triclinic box = (-6.1959574e-06 -5.7868144e-06 -6.1990929e-06) to (7.8543019 7.8543015 7.8543019) with tilt (-5.5395576e-12 8.3957592e-08 4.0858504e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17987342 estimated absolute RMS force accuracy = 1.5340275e-05 estimated relative force accuracy = 1.0653231e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.035106394 -11.642444 217280.94 138128.09 217337.81 -20.456087 5344.6299 20.508998 -11.642444 217280.94 138128.09 217337.81 -20.456087 5344.6299 20.508998 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18172 ave 18172 max 18172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18172 Ave neighs/atom = 908.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.1975087e-06 -5.7868144e-06 -6.1990929e-06) to (7.8562684 7.8543015 7.8543019) with tilt (-5.5395576e-12 8.3957592e-08 4.0858504e-12) triclinic box = (-6.1975087e-06 -5.7882633e-06 -6.1990929e-06) to (7.8562684 7.856268 7.8543019) with tilt (-5.5395576e-12 8.3957592e-08 4.0858504e-12) triclinic box = (-6.1975087e-06 -5.7882633e-06 -6.200645e-06) to (7.8562684 7.856268 7.8562684) with tilt (-5.5395576e-12 8.3957592e-08 4.0858504e-12) triclinic box = (-6.1975087e-06 -5.7882633e-06 -6.200645e-06) to (7.8562684 7.856268 7.8562684) with tilt (-5.5409446e-12 8.3957592e-08 4.0858504e-12) triclinic box = (-6.1975087e-06 -5.7882633e-06 -6.200645e-06) to (7.8562684 7.856268 7.8562684) with tilt (-5.5409446e-12 8.3978613e-08 4.0858504e-12) triclinic box = (-6.1975087e-06 -5.7882633e-06 -6.200645e-06) to (7.8562684 7.856268 7.8562684) with tilt (-5.5409446e-12 8.3978613e-08 4.0868734e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17987081 estimated absolute RMS force accuracy = 1.533959e-05 estimated relative force accuracy = 1.0652756e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.029406523 -11.641142 216694.32 137693.48 216750.84 -20.550125 5360.9239 20.625446 -11.641142 216694.32 137693.48 216750.84 -20.550125 5360.9239 20.625446 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 907.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.19906e-06 -5.7882633e-06 -6.200645e-06) to (7.858235 7.856268 7.8562684) with tilt (-5.5409446e-12 8.3978613e-08 4.0868734e-12) triclinic box = (-6.19906e-06 -5.7897121e-06 -6.200645e-06) to (7.858235 7.8582345 7.8562684) with tilt (-5.5409446e-12 8.3978613e-08 4.0868734e-12) triclinic box = (-6.19906e-06 -5.7897121e-06 -6.2021971e-06) to (7.858235 7.8582345 7.858235) with tilt (-5.5409446e-12 8.3978613e-08 4.0868734e-12) triclinic box = (-6.19906e-06 -5.7897121e-06 -6.2021971e-06) to (7.858235 7.8582345 7.858235) with tilt (-5.5423315e-12 8.3978613e-08 4.0868734e-12) triclinic box = (-6.19906e-06 -5.7897121e-06 -6.2021971e-06) to (7.858235 7.8582345 7.858235) with tilt (-5.5423315e-12 8.3999634e-08 4.0868734e-12) triclinic box = (-6.19906e-06 -5.7897121e-06 -6.2021971e-06) to (7.858235 7.8582345 7.858235) with tilt (-5.5423315e-12 8.3999634e-08 4.0878964e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1798682 estimated absolute RMS force accuracy = 1.5338906e-05 estimated relative force accuracy = 1.0652281e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.023707151 -11.639845 216108.6 137259.86 216165.97 -20.768027 5377.5096 20.876204 -11.639845 216108.6 137259.86 216165.97 -20.768027 5377.5096 20.876204 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18140 ave 18140 max 18140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18140 Ave neighs/atom = 907 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2006114e-06 -5.7897121e-06 -6.2021971e-06) to (7.8602015 7.8582345 7.858235) with tilt (-5.5423315e-12 8.3999634e-08 4.0878964e-12) triclinic box = (-6.2006114e-06 -5.791161e-06 -6.2021971e-06) to (7.8602015 7.8602011 7.858235) with tilt (-5.5423315e-12 8.3999634e-08 4.0878964e-12) triclinic box = (-6.2006114e-06 -5.791161e-06 -6.2037492e-06) to (7.8602015 7.8602011 7.8602015) with tilt (-5.5423315e-12 8.3999634e-08 4.0878964e-12) triclinic box = (-6.2006114e-06 -5.791161e-06 -6.2037492e-06) to (7.8602015 7.8602011 7.8602015) with tilt (-5.5437185e-12 8.3999634e-08 4.0878964e-12) triclinic box = (-6.2006114e-06 -5.791161e-06 -6.2037492e-06) to (7.8602015 7.8602011 7.8602015) with tilt (-5.5437185e-12 8.4020655e-08 4.0878964e-12) triclinic box = (-6.2006114e-06 -5.791161e-06 -6.2037492e-06) to (7.8602015 7.8602011 7.8602015) with tilt (-5.5437185e-12 8.4020655e-08 4.0889194e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17986559 estimated absolute RMS force accuracy = 1.5338223e-05 estimated relative force accuracy = 1.0651807e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.018029126 -11.638536 215525.57 136827.75 215582.15 -20.859311 5393.8141 20.93825 -11.638536 215525.57 136827.75 215582.15 -20.859311 5393.8141 20.93825 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18140 ave 18140 max 18140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18140 Ave neighs/atom = 907 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2021627e-06 -5.791161e-06 -6.2037492e-06) to (7.862168 7.8602011 7.8602015) with tilt (-5.5437185e-12 8.4020655e-08 4.0889194e-12) triclinic box = (-6.2021627e-06 -5.7926099e-06 -6.2037492e-06) to (7.862168 7.8621676 7.8602015) with tilt (-5.5437185e-12 8.4020655e-08 4.0889194e-12) triclinic box = (-6.2021627e-06 -5.7926099e-06 -6.2053013e-06) to (7.862168 7.8621676 7.862168) with tilt (-5.5437185e-12 8.4020655e-08 4.0889194e-12) triclinic box = (-6.2021627e-06 -5.7926099e-06 -6.2053013e-06) to (7.862168 7.8621676 7.862168) with tilt (-5.5451055e-12 8.4020655e-08 4.0889194e-12) triclinic box = (-6.2021627e-06 -5.7926099e-06 -6.2053013e-06) to (7.862168 7.8621676 7.862168) with tilt (-5.5451055e-12 8.4041676e-08 4.0889194e-12) triclinic box = (-6.2021627e-06 -5.7926099e-06 -6.2053013e-06) to (7.862168 7.8621676 7.862168) with tilt (-5.5451055e-12 8.4041676e-08 4.0899424e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17986299 estimated absolute RMS force accuracy = 1.5337541e-05 estimated relative force accuracy = 1.0651333e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.012361411 -11.637236 214942.67 136396.32 214999.13 -20.963625 5409.9772 21.030545 -11.637236 214942.67 136396.32 214999.13 -20.963625 5409.9772 21.030545 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18140 ave 18140 max 18140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18140 Ave neighs/atom = 907 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.203714e-06 -5.7926099e-06 -6.2053013e-06) to (7.8641345 7.8621676 7.862168) with tilt (-5.5451055e-12 8.4041676e-08 4.0899424e-12) triclinic box = (-6.203714e-06 -5.7940588e-06 -6.2053013e-06) to (7.8641345 7.8641341 7.862168) with tilt (-5.5451055e-12 8.4041676e-08 4.0899424e-12) triclinic box = (-6.203714e-06 -5.7940588e-06 -6.2068534e-06) to (7.8641345 7.8641341 7.8641345) with tilt (-5.5451055e-12 8.4041676e-08 4.0899424e-12) triclinic box = (-6.203714e-06 -5.7940588e-06 -6.2068534e-06) to (7.8641345 7.8641341 7.8641345) with tilt (-5.5464925e-12 8.4041676e-08 4.0899424e-12) triclinic box = (-6.203714e-06 -5.7940588e-06 -6.2068534e-06) to (7.8641345 7.8641341 7.8641345) with tilt (-5.5464925e-12 8.4062697e-08 4.0899424e-12) triclinic box = (-6.203714e-06 -5.7940588e-06 -6.2068534e-06) to (7.8641345 7.8641341 7.8641345) with tilt (-5.5464925e-12 8.4062697e-08 4.0909654e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17986038 estimated absolute RMS force accuracy = 1.5336859e-05 estimated relative force accuracy = 1.0650859e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.0066972666 -11.635924 214361.79 135966.13 214417.95 -21.16984 5426.13 21.257502 -11.635924 214361.79 135966.13 214417.95 -21.16984 5426.13 21.257502 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18124 ave 18124 max 18124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18124 Ave neighs/atom = 906.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2052653e-06 -5.7940588e-06 -6.2068534e-06) to (7.8661011 7.8641341 7.8641345) with tilt (-5.5464925e-12 8.4062697e-08 4.0909654e-12) triclinic box = (-6.2052653e-06 -5.7955076e-06 -6.2068534e-06) to (7.8661011 7.8661007 7.8641345) with tilt (-5.5464925e-12 8.4062697e-08 4.0909654e-12) triclinic box = (-6.2052653e-06 -5.7955076e-06 -6.2084055e-06) to (7.8661011 7.8661007 7.8661011) with tilt (-5.5464925e-12 8.4062697e-08 4.0909654e-12) triclinic box = (-6.2052653e-06 -5.7955076e-06 -6.2084055e-06) to (7.8661011 7.8661007 7.8661011) with tilt (-5.5478794e-12 8.4062697e-08 4.0909654e-12) triclinic box = (-6.2052653e-06 -5.7955076e-06 -6.2084055e-06) to (7.8661011 7.8661007 7.8661011) with tilt (-5.5478794e-12 8.4083718e-08 4.0909654e-12) triclinic box = (-6.2052653e-06 -5.7955076e-06 -6.2084055e-06) to (7.8661011 7.8661007 7.8661011) with tilt (-5.5478794e-12 8.4083718e-08 4.0919884e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985777 estimated absolute RMS force accuracy = 1.5336178e-05 estimated relative force accuracy = 1.0650386e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.0019702414 -11.63462 213781.35 135536.5 213837.61 -21.272993 5442.0841 21.373833 -11.63462 213781.35 135536.5 213837.61 -21.272993 5442.0841 21.373833 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18096 ave 18096 max 18096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18096 Ave neighs/atom = 904.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2068166e-06 -5.7955076e-06 -6.2084055e-06) to (7.8680676 7.8661007 7.8661011) with tilt (-5.5478794e-12 8.4083718e-08 4.0919884e-12) triclinic box = (-6.2068166e-06 -5.7969565e-06 -6.2084055e-06) to (7.8680676 7.8680672 7.8661011) with tilt (-5.5478794e-12 8.4083718e-08 4.0919884e-12) triclinic box = (-6.2068166e-06 -5.7969565e-06 -6.2099576e-06) to (7.8680676 7.8680672 7.8680676) with tilt (-5.5478794e-12 8.4083718e-08 4.0919884e-12) triclinic box = (-6.2068166e-06 -5.7969565e-06 -6.2099576e-06) to (7.8680676 7.8680672 7.8680676) with tilt (-5.5492664e-12 8.4083718e-08 4.0919884e-12) triclinic box = (-6.2068166e-06 -5.7969565e-06 -6.2099576e-06) to (7.8680676 7.8680672 7.8680676) with tilt (-5.5492664e-12 8.4104739e-08 4.0919884e-12) triclinic box = (-6.2068166e-06 -5.7969565e-06 -6.2099576e-06) to (7.8680676 7.8680672 7.8680676) with tilt (-5.5492664e-12 8.4104739e-08 4.0930114e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985517 estimated absolute RMS force accuracy = 1.5335497e-05 estimated relative force accuracy = 1.0649913e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.0049607447 -11.633309 213202.81 135108.68 213258.96 -21.437471 5457.9577 21.505551 -11.633309 213202.81 135108.68 213258.96 -21.437471 5457.9577 21.505551 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18044 ave 18044 max 18044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18044 Ave neighs/atom = 902.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2083679e-06 -5.7969565e-06 -6.2099576e-06) to (7.8700341 7.8680672 7.8680676) with tilt (-5.5492664e-12 8.4104739e-08 4.0930114e-12) triclinic box = (-6.2083679e-06 -5.7984054e-06 -6.2099576e-06) to (7.8700341 7.8700337 7.8680676) with tilt (-5.5492664e-12 8.4104739e-08 4.0930114e-12) triclinic box = (-6.2083679e-06 -5.7984054e-06 -6.2115098e-06) to (7.8700341 7.8700337 7.8700341) with tilt (-5.5492664e-12 8.4104739e-08 4.0930114e-12) triclinic box = (-6.2083679e-06 -5.7984054e-06 -6.2115098e-06) to (7.8700341 7.8700337 7.8700341) with tilt (-5.5506534e-12 8.4104739e-08 4.0930114e-12) triclinic box = (-6.2083679e-06 -5.7984054e-06 -6.2115098e-06) to (7.8700341 7.8700337 7.8700341) with tilt (-5.5506534e-12 8.4125759e-08 4.0930114e-12) triclinic box = (-6.2083679e-06 -5.7984054e-06 -6.2115098e-06) to (7.8700341 7.8700337 7.8700341) with tilt (-5.5506534e-12 8.4125759e-08 4.0940344e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985256 estimated absolute RMS force accuracy = 1.5334817e-05 estimated relative force accuracy = 1.0649441e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.010505885 -11.631993 212625.67 134681.54 212681.47 -21.582474 5473.8641 21.653886 -11.631993 212625.67 134681.54 212681.47 -21.582474 5473.8641 21.653886 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18028 ave 18028 max 18028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18028 Ave neighs/atom = 901.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2099193e-06 -5.7984054e-06 -6.2115098e-06) to (7.8720006 7.8700337 7.8700341) with tilt (-5.5506534e-12 8.4125759e-08 4.0940344e-12) triclinic box = (-6.2099193e-06 -5.7998543e-06 -6.2115098e-06) to (7.8720006 7.8720002 7.8700341) with tilt (-5.5506534e-12 8.4125759e-08 4.0940344e-12) triclinic box = (-6.2099193e-06 -5.7998543e-06 -6.2130619e-06) to (7.8720006 7.8720002 7.8720006) with tilt (-5.5506534e-12 8.4125759e-08 4.0940344e-12) triclinic box = (-6.2099193e-06 -5.7998543e-06 -6.2130619e-06) to (7.8720006 7.8720002 7.8720006) with tilt (-5.5520403e-12 8.4125759e-08 4.0940344e-12) triclinic box = (-6.2099193e-06 -5.7998543e-06 -6.2130619e-06) to (7.8720006 7.8720002 7.8720006) with tilt (-5.5520403e-12 8.414678e-08 4.0940344e-12) triclinic box = (-6.2099193e-06 -5.7998543e-06 -6.2130619e-06) to (7.8720006 7.8720002 7.8720006) with tilt (-5.5520403e-12 8.414678e-08 4.0950574e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17984996 estimated absolute RMS force accuracy = 1.5334138e-05 estimated relative force accuracy = 1.064897e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.016136964 -11.630682 212049.52 134255.35 212105.36 -21.694334 5489.7983 21.757907 -11.630682 212049.52 134255.35 212105.36 -21.694334 5489.7983 21.757907 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18028 ave 18028 max 18028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18028 Ave neighs/atom = 901.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2114706e-06 -5.7998543e-06 -6.2130619e-06) to (7.8739672 7.8720002 7.8720006) with tilt (-5.5520403e-12 8.414678e-08 4.0950574e-12) triclinic box = (-6.2114706e-06 -5.8013032e-06 -6.2130619e-06) to (7.8739672 7.8739668 7.8720006) with tilt (-5.5520403e-12 8.414678e-08 4.0950574e-12) triclinic box = (-6.2114706e-06 -5.8013032e-06 -6.214614e-06) to (7.8739672 7.8739668 7.8739672) with tilt (-5.5520403e-12 8.414678e-08 4.0950574e-12) triclinic box = (-6.2114706e-06 -5.8013032e-06 -6.214614e-06) to (7.8739672 7.8739668 7.8739672) with tilt (-5.5534273e-12 8.414678e-08 4.0950574e-12) triclinic box = (-6.2114706e-06 -5.8013032e-06 -6.214614e-06) to (7.8739672 7.8739668 7.8739672) with tilt (-5.5534273e-12 8.4167801e-08 4.0950574e-12) triclinic box = (-6.2114706e-06 -5.8013032e-06 -6.214614e-06) to (7.8739672 7.8739668 7.8739672) with tilt (-5.5534273e-12 8.4167801e-08 4.0960803e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17984735 estimated absolute RMS force accuracy = 1.533346e-05 estimated relative force accuracy = 1.0648498e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.021752051 -11.629372 211474.4 133830.18 211530.17 -21.800179 5505.3303 21.956579 -11.629372 211474.4 133830.18 211530.17 -21.800179 5505.3303 21.956579 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18000 ave 18000 max 18000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18000 Ave neighs/atom = 900 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2130219e-06 -5.8013032e-06 -6.214614e-06) to (7.8759337 7.8739668 7.8739672) with tilt (-5.5534273e-12 8.4167801e-08 4.0960803e-12) triclinic box = (-6.2130219e-06 -5.802752e-06 -6.214614e-06) to (7.8759337 7.8759333 7.8739672) with tilt (-5.5534273e-12 8.4167801e-08 4.0960803e-12) triclinic box = (-6.2130219e-06 -5.802752e-06 -6.2161661e-06) to (7.8759337 7.8759333 7.8759337) with tilt (-5.5534273e-12 8.4167801e-08 4.0960803e-12) triclinic box = (-6.2130219e-06 -5.802752e-06 -6.2161661e-06) to (7.8759337 7.8759333 7.8759337) with tilt (-5.5548143e-12 8.4167801e-08 4.0960803e-12) triclinic box = (-6.2130219e-06 -5.802752e-06 -6.2161661e-06) to (7.8759337 7.8759333 7.8759337) with tilt (-5.5548143e-12 8.4188822e-08 4.0960803e-12) triclinic box = (-6.2130219e-06 -5.802752e-06 -6.2161661e-06) to (7.8759337 7.8759333 7.8759337) with tilt (-5.5548143e-12 8.4188822e-08 4.0971033e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17984475 estimated absolute RMS force accuracy = 1.5332782e-05 estimated relative force accuracy = 1.0648028e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.027357594 -11.628045 210901.53 133406.8 210957 -21.953826 5521.0801 22.028568 -11.628045 210901.53 133406.8 210957 -21.953826 5521.0801 22.028568 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17956 ave 17956 max 17956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17956 Ave neighs/atom = 897.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2145732e-06 -5.802752e-06 -6.2161661e-06) to (7.8779002 7.8759333 7.8759337) with tilt (-5.5548143e-12 8.4188822e-08 4.0971033e-12) triclinic box = (-6.2145732e-06 -5.8042009e-06 -6.2161661e-06) to (7.8779002 7.8778998 7.8759337) with tilt (-5.5548143e-12 8.4188822e-08 4.0971033e-12) triclinic box = (-6.2145732e-06 -5.8042009e-06 -6.2177182e-06) to (7.8779002 7.8778998 7.8779002) with tilt (-5.5548143e-12 8.4188822e-08 4.0971033e-12) triclinic box = (-6.2145732e-06 -5.8042009e-06 -6.2177182e-06) to (7.8779002 7.8778998 7.8779002) with tilt (-5.5562012e-12 8.4188822e-08 4.0971033e-12) triclinic box = (-6.2145732e-06 -5.8042009e-06 -6.2177182e-06) to (7.8779002 7.8778998 7.8779002) with tilt (-5.5562012e-12 8.4209843e-08 4.0971033e-12) triclinic box = (-6.2145732e-06 -5.8042009e-06 -6.2177182e-06) to (7.8779002 7.8778998 7.8779002) with tilt (-5.5562012e-12 8.4209843e-08 4.0981263e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17984215 estimated absolute RMS force accuracy = 1.5332105e-05 estimated relative force accuracy = 1.0647557e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.032953285 -11.626735 210329.14 132983.32 210384.74 -22.138024 5536.7548 22.183562 -11.626735 210329.14 132983.32 210384.74 -22.138024 5536.7548 22.183562 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 896.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2161245e-06 -5.8042009e-06 -6.2177182e-06) to (7.8798667 7.8778998 7.8779002) with tilt (-5.5562012e-12 8.4209843e-08 4.0981263e-12) triclinic box = (-6.2161245e-06 -5.8056498e-06 -6.2177182e-06) to (7.8798667 7.8798663 7.8779002) with tilt (-5.5562012e-12 8.4209843e-08 4.0981263e-12) triclinic box = (-6.2161245e-06 -5.8056498e-06 -6.2192703e-06) to (7.8798667 7.8798663 7.8798667) with tilt (-5.5562012e-12 8.4209843e-08 4.0981263e-12) triclinic box = (-6.2161245e-06 -5.8056498e-06 -6.2192703e-06) to (7.8798667 7.8798663 7.8798667) with tilt (-5.5575882e-12 8.4209843e-08 4.0981263e-12) triclinic box = (-6.2161245e-06 -5.8056498e-06 -6.2192703e-06) to (7.8798667 7.8798663 7.8798667) with tilt (-5.5575882e-12 8.4230864e-08 4.0981263e-12) triclinic box = (-6.2161245e-06 -5.8056498e-06 -6.2192703e-06) to (7.8798667 7.8798663 7.8798667) with tilt (-5.5575882e-12 8.4230864e-08 4.0991493e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17983954 estimated absolute RMS force accuracy = 1.5331428e-05 estimated relative force accuracy = 1.0647088e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.038541886 -11.625413 209758.5 132561.49 209813.79 -22.244653 5552.1486 22.364087 -11.625413 209758.5 132561.49 209813.79 -22.244653 5552.1486 22.364087 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17900 ave 17900 max 17900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17900 Ave neighs/atom = 895 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2176758e-06 -5.8056498e-06 -6.2192703e-06) to (7.8818333 7.8798663 7.8798667) with tilt (-5.5575882e-12 8.4230864e-08 4.0991493e-12) triclinic box = (-6.2176758e-06 -5.8070987e-06 -6.2192703e-06) to (7.8818333 7.8818329 7.8798667) with tilt (-5.5575882e-12 8.4230864e-08 4.0991493e-12) triclinic box = (-6.2176758e-06 -5.8070987e-06 -6.2208224e-06) to (7.8818333 7.8818329 7.8818333) with tilt (-5.5575882e-12 8.4230864e-08 4.0991493e-12) triclinic box = (-6.2176758e-06 -5.8070987e-06 -6.2208224e-06) to (7.8818333 7.8818329 7.8818333) with tilt (-5.5589752e-12 8.4230864e-08 4.0991493e-12) triclinic box = (-6.2176758e-06 -5.8070987e-06 -6.2208224e-06) to (7.8818333 7.8818329 7.8818333) with tilt (-5.5589752e-12 8.4251885e-08 4.0991493e-12) triclinic box = (-6.2176758e-06 -5.8070987e-06 -6.2208224e-06) to (7.8818333 7.8818329 7.8818333) with tilt (-5.5589752e-12 8.4251885e-08 4.1001723e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17983694 estimated absolute RMS force accuracy = 1.5330752e-05 estimated relative force accuracy = 1.0646618e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.044112015 -11.624089 209188.91 132140.79 209244.32 -22.353473 5567.6216 22.447672 -11.624089 209188.91 132140.79 209244.32 -22.353473 5567.6216 22.447672 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 894.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2192272e-06 -5.8070987e-06 -6.2208224e-06) to (7.8837998 7.8818329 7.8818333) with tilt (-5.5589752e-12 8.4251885e-08 4.1001723e-12) triclinic box = (-6.2192272e-06 -5.8085475e-06 -6.2208224e-06) to (7.8837998 7.8837994 7.8818333) with tilt (-5.5589752e-12 8.4251885e-08 4.1001723e-12) triclinic box = (-6.2192272e-06 -5.8085475e-06 -6.2223745e-06) to (7.8837998 7.8837994 7.8837998) with tilt (-5.5589752e-12 8.4251885e-08 4.1001723e-12) triclinic box = (-6.2192272e-06 -5.8085475e-06 -6.2223745e-06) to (7.8837998 7.8837994 7.8837998) with tilt (-5.5603622e-12 8.4251885e-08 4.1001723e-12) triclinic box = (-6.2192272e-06 -5.8085475e-06 -6.2223745e-06) to (7.8837998 7.8837994 7.8837998) with tilt (-5.5603622e-12 8.4272906e-08 4.1001723e-12) triclinic box = (-6.2192272e-06 -5.8085475e-06 -6.2223745e-06) to (7.8837998 7.8837994 7.8837998) with tilt (-5.5603622e-12 8.4272906e-08 4.1011953e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17983434 estimated absolute RMS force accuracy = 1.5330077e-05 estimated relative force accuracy = 1.0646149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.049678707 -11.622768 208621.34 131720.76 208676.4 -22.525333 5582.6174 22.576179 -11.622768 208621.34 131720.76 208676.4 -22.525333 5582.6174 22.576179 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 893.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2207785e-06 -5.8085475e-06 -6.2223745e-06) to (7.8857663 7.8837994 7.8837998) with tilt (-5.5603622e-12 8.4272906e-08 4.1011953e-12) triclinic box = (-6.2207785e-06 -5.8099964e-06 -6.2223745e-06) to (7.8857663 7.8857659 7.8837998) with tilt (-5.5603622e-12 8.4272906e-08 4.1011953e-12) triclinic box = (-6.2207785e-06 -5.8099964e-06 -6.2239266e-06) to (7.8857663 7.8857659 7.8857663) with tilt (-5.5603622e-12 8.4272906e-08 4.1011953e-12) triclinic box = (-6.2207785e-06 -5.8099964e-06 -6.2239266e-06) to (7.8857663 7.8857659 7.8857663) with tilt (-5.5617491e-12 8.4272906e-08 4.1011953e-12) triclinic box = (-6.2207785e-06 -5.8099964e-06 -6.2239266e-06) to (7.8857663 7.8857659 7.8857663) with tilt (-5.5617491e-12 8.4293927e-08 4.1011953e-12) triclinic box = (-6.2207785e-06 -5.8099964e-06 -6.2239266e-06) to (7.8857663 7.8857659 7.8857663) with tilt (-5.5617491e-12 8.4293927e-08 4.1022183e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17983174 estimated absolute RMS force accuracy = 1.5329402e-05 estimated relative force accuracy = 1.0645681e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.055229713 -11.621444 208052.96 131301.89 208107.98 -22.660544 5599.3938 22.751435 -11.621444 208052.96 131301.89 208107.98 -22.660544 5599.3938 22.751435 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 893.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2223298e-06 -5.8099964e-06 -6.2239266e-06) to (7.8877328 7.8857659 7.8857663) with tilt (-5.5617491e-12 8.4293927e-08 4.1022183e-12) triclinic box = (-6.2223298e-06 -5.8114453e-06 -6.2239266e-06) to (7.8877328 7.8877324 7.8857663) with tilt (-5.5617491e-12 8.4293927e-08 4.1022183e-12) triclinic box = (-6.2223298e-06 -5.8114453e-06 -6.2254787e-06) to (7.8877328 7.8877324 7.8877328) with tilt (-5.5617491e-12 8.4293927e-08 4.1022183e-12) triclinic box = (-6.2223298e-06 -5.8114453e-06 -6.2254787e-06) to (7.8877328 7.8877324 7.8877328) with tilt (-5.5631361e-12 8.4293927e-08 4.1022183e-12) triclinic box = (-6.2223298e-06 -5.8114453e-06 -6.2254787e-06) to (7.8877328 7.8877324 7.8877328) with tilt (-5.5631361e-12 8.4314948e-08 4.1022183e-12) triclinic box = (-6.2223298e-06 -5.8114453e-06 -6.2254787e-06) to (7.8877328 7.8877324 7.8877328) with tilt (-5.5631361e-12 8.4314948e-08 4.1032413e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17982914 estimated absolute RMS force accuracy = 1.5328728e-05 estimated relative force accuracy = 1.0645213e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.060775015 -11.620119 207487.31 130884.37 207542.16 -22.735705 5614.8704 22.838368 -11.620119 207487.31 130884.37 207542.16 -22.735705 5614.8704 22.838368 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 893.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2238811e-06 -5.8114453e-06 -6.2254787e-06) to (7.8896994 7.8877324 7.8877328) with tilt (-5.5631361e-12 8.4314948e-08 4.1032413e-12) triclinic box = (-6.2238811e-06 -5.8128942e-06 -6.2254787e-06) to (7.8896994 7.889699 7.8877328) with tilt (-5.5631361e-12 8.4314948e-08 4.1032413e-12) triclinic box = (-6.2238811e-06 -5.8128942e-06 -6.2270308e-06) to (7.8896994 7.889699 7.8896994) with tilt (-5.5631361e-12 8.4314948e-08 4.1032413e-12) triclinic box = (-6.2238811e-06 -5.8128942e-06 -6.2270308e-06) to (7.8896994 7.889699 7.8896994) with tilt (-5.5645231e-12 8.4314948e-08 4.1032413e-12) triclinic box = (-6.2238811e-06 -5.8128942e-06 -6.2270308e-06) to (7.8896994 7.889699 7.8896994) with tilt (-5.5645231e-12 8.4335969e-08 4.1032413e-12) triclinic box = (-6.2238811e-06 -5.8128942e-06 -6.2270308e-06) to (7.8896994 7.889699 7.8896994) with tilt (-5.5645231e-12 8.4335969e-08 4.1042643e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17982654 estimated absolute RMS force accuracy = 1.5328055e-05 estimated relative force accuracy = 1.0644745e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.066305668 -11.618789 206923.39 130467.44 206978.32 -22.930337 5629.6218 23.026187 -11.618789 206923.39 130467.44 206978.32 -22.930337 5629.6218 23.026187 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 893.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2254324e-06 -5.8128942e-06 -6.2270308e-06) to (7.8916659 7.889699 7.8896994) with tilt (-5.5645231e-12 8.4335969e-08 4.1042643e-12) triclinic box = (-6.2254324e-06 -5.814343e-06 -6.2270308e-06) to (7.8916659 7.8916655 7.8896994) with tilt (-5.5645231e-12 8.4335969e-08 4.1042643e-12) triclinic box = (-6.2254324e-06 -5.814343e-06 -6.2285829e-06) to (7.8916659 7.8916655 7.8916659) with tilt (-5.5645231e-12 8.4335969e-08 4.1042643e-12) triclinic box = (-6.2254324e-06 -5.814343e-06 -6.2285829e-06) to (7.8916659 7.8916655 7.8916659) with tilt (-5.56591e-12 8.4335969e-08 4.1042643e-12) triclinic box = (-6.2254324e-06 -5.814343e-06 -6.2285829e-06) to (7.8916659 7.8916655 7.8916659) with tilt (-5.56591e-12 8.435699e-08 4.1042643e-12) triclinic box = (-6.2254324e-06 -5.814343e-06 -6.2285829e-06) to (7.8916659 7.8916655 7.8916659) with tilt (-5.56591e-12 8.435699e-08 4.1052873e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17982394 estimated absolute RMS force accuracy = 1.5327382e-05 estimated relative force accuracy = 1.0644278e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.071829624 -11.617459 206360.65 130051.92 206415.3 -23.055257 5644.6952 23.142842 -11.617459 206360.65 130051.92 206415.3 -23.055257 5644.6952 23.142842 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 893.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2269837e-06 -5.814343e-06 -6.2285829e-06) to (7.8936324 7.8916655 7.8916659) with tilt (-5.56591e-12 8.435699e-08 4.1052873e-12) triclinic box = (-6.2269837e-06 -5.8157919e-06 -6.2285829e-06) to (7.8936324 7.893632 7.8916659) with tilt (-5.56591e-12 8.435699e-08 4.1052873e-12) triclinic box = (-6.2269837e-06 -5.8157919e-06 -6.230135e-06) to (7.8936324 7.893632 7.8936324) with tilt (-5.56591e-12 8.435699e-08 4.1052873e-12) triclinic box = (-6.2269837e-06 -5.8157919e-06 -6.230135e-06) to (7.8936324 7.893632 7.8936324) with tilt (-5.567297e-12 8.435699e-08 4.1052873e-12) triclinic box = (-6.2269837e-06 -5.8157919e-06 -6.230135e-06) to (7.8936324 7.893632 7.8936324) with tilt (-5.567297e-12 8.4378011e-08 4.1052873e-12) triclinic box = (-6.2269837e-06 -5.8157919e-06 -6.230135e-06) to (7.8936324 7.893632 7.8936324) with tilt (-5.567297e-12 8.4378011e-08 4.1063103e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17982135 estimated absolute RMS force accuracy = 1.532671e-05 estimated relative force accuracy = 1.0643811e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.077339401 -11.616134 205798.67 129637 205853.23 -23.120316 5659.9104 23.216553 -11.616134 205798.67 129637 205853.23 -23.120316 5659.9104 23.216553 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17868 ave 17868 max 17868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17868 Ave neighs/atom = 893.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.228535e-06 -5.8157919e-06 -6.230135e-06) to (7.8955989 7.893632 7.8936324) with tilt (-5.567297e-12 8.4378011e-08 4.1063103e-12) triclinic box = (-6.228535e-06 -5.8172408e-06 -6.230135e-06) to (7.8955989 7.8955985 7.8936324) with tilt (-5.567297e-12 8.4378011e-08 4.1063103e-12) triclinic box = (-6.228535e-06 -5.8172408e-06 -6.2316871e-06) to (7.8955989 7.8955985 7.8955989) with tilt (-5.567297e-12 8.4378011e-08 4.1063103e-12) triclinic box = (-6.228535e-06 -5.8172408e-06 -6.2316871e-06) to (7.8955989 7.8955985 7.8955989) with tilt (-5.568684e-12 8.4378011e-08 4.1063103e-12) triclinic box = (-6.228535e-06 -5.8172408e-06 -6.2316871e-06) to (7.8955989 7.8955985 7.8955989) with tilt (-5.568684e-12 8.4399032e-08 4.1063103e-12) triclinic box = (-6.228535e-06 -5.8172408e-06 -6.2316871e-06) to (7.8955989 7.8955985 7.8955989) with tilt (-5.568684e-12 8.4399032e-08 4.1073333e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17981875 estimated absolute RMS force accuracy = 1.5326039e-05 estimated relative force accuracy = 1.0643345e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.082842219 -11.614797 205238.28 129223.41 205292.84 -23.330624 5675.1128 23.451991 -11.614797 205238.28 129223.41 205292.84 -23.330624 5675.1128 23.451991 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 892.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2300864e-06 -5.8172408e-06 -6.2316871e-06) to (7.8975655 7.8955985 7.8955989) with tilt (-5.568684e-12 8.4399032e-08 4.1073333e-12) triclinic box = (-6.2300864e-06 -5.8186897e-06 -6.2316871e-06) to (7.8975655 7.8975651 7.8955989) with tilt (-5.568684e-12 8.4399032e-08 4.1073333e-12) triclinic box = (-6.2300864e-06 -5.8186897e-06 -6.2332392e-06) to (7.8975655 7.8975651 7.8975655) with tilt (-5.568684e-12 8.4399032e-08 4.1073333e-12) triclinic box = (-6.2300864e-06 -5.8186897e-06 -6.2332392e-06) to (7.8975655 7.8975651 7.8975655) with tilt (-5.5700709e-12 8.4399032e-08 4.1073333e-12) triclinic box = (-6.2300864e-06 -5.8186897e-06 -6.2332392e-06) to (7.8975655 7.8975651 7.8975655) with tilt (-5.5700709e-12 8.4420052e-08 4.1073333e-12) triclinic box = (-6.2300864e-06 -5.8186897e-06 -6.2332392e-06) to (7.8975655 7.8975651 7.8975655) with tilt (-5.5700709e-12 8.4420052e-08 4.1083563e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17981615 estimated absolute RMS force accuracy = 1.5325368e-05 estimated relative force accuracy = 1.0642879e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.088331772 -11.613463 204679.22 128810.75 204733.69 -23.419664 5689.9221 23.491386 -11.613463 204679.22 128810.75 204733.69 -23.419664 5689.9221 23.491386 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17840 ave 17840 max 17840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17840 Ave neighs/atom = 892 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2316377e-06 -5.8186897e-06 -6.2332392e-06) to (7.899532 7.8975651 7.8975655) with tilt (-5.5700709e-12 8.4420052e-08 4.1083563e-12) triclinic box = (-6.2316377e-06 -5.8201386e-06 -6.2332392e-06) to (7.899532 7.8995316 7.8975655) with tilt (-5.5700709e-12 8.4420052e-08 4.1083563e-12) triclinic box = (-6.2316377e-06 -5.8201386e-06 -6.2347913e-06) to (7.899532 7.8995316 7.899532) with tilt (-5.5700709e-12 8.4420052e-08 4.1083563e-12) triclinic box = (-6.2316377e-06 -5.8201386e-06 -6.2347913e-06) to (7.899532 7.8995316 7.899532) with tilt (-5.5714579e-12 8.4420052e-08 4.1083563e-12) triclinic box = (-6.2316377e-06 -5.8201386e-06 -6.2347913e-06) to (7.899532 7.8995316 7.899532) with tilt (-5.5714579e-12 8.4441073e-08 4.1083563e-12) triclinic box = (-6.2316377e-06 -5.8201386e-06 -6.2347913e-06) to (7.899532 7.8995316 7.899532) with tilt (-5.5714579e-12 8.4441073e-08 4.1093793e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17981356 estimated absolute RMS force accuracy = 1.5324698e-05 estimated relative force accuracy = 1.0642413e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.093810437 -11.612135 204121.24 128398.88 204175.39 -23.572314 5704.903 23.63582 -11.612135 204121.24 128398.88 204175.39 -23.572314 5704.903 23.63582 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17820 ave 17820 max 17820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17820 Ave neighs/atom = 891 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.233189e-06 -5.8201386e-06 -6.2347913e-06) to (7.9014985 7.8995316 7.899532) with tilt (-5.5714579e-12 8.4441073e-08 4.1093793e-12) triclinic box = (-6.233189e-06 -5.8215874e-06 -6.2347913e-06) to (7.9014985 7.9014981 7.899532) with tilt (-5.5714579e-12 8.4441073e-08 4.1093793e-12) triclinic box = (-6.233189e-06 -5.8215874e-06 -6.2363434e-06) to (7.9014985 7.9014981 7.9014985) with tilt (-5.5714579e-12 8.4441073e-08 4.1093793e-12) triclinic box = (-6.233189e-06 -5.8215874e-06 -6.2363434e-06) to (7.9014985 7.9014981 7.9014985) with tilt (-5.5728449e-12 8.4441073e-08 4.1093793e-12) triclinic box = (-6.233189e-06 -5.8215874e-06 -6.2363434e-06) to (7.9014985 7.9014981 7.9014985) with tilt (-5.5728449e-12 8.4462094e-08 4.1093793e-12) triclinic box = (-6.233189e-06 -5.8215874e-06 -6.2363434e-06) to (7.9014985 7.9014981 7.9014985) with tilt (-5.5728449e-12 8.4462094e-08 4.1104023e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17981096 estimated absolute RMS force accuracy = 1.5324028e-05 estimated relative force accuracy = 1.0641949e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.099282795 -11.610791 203564.42 127988.39 203618.58 -23.71066 5719.3538 23.822747 -11.610791 203564.42 127988.39 203618.58 -23.71066 5719.3538 23.822747 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17804 Ave neighs/atom = 890.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2347403e-06 -5.8215874e-06 -6.2363434e-06) to (7.903465 7.9014981 7.9014985) with tilt (-5.5728449e-12 8.4462094e-08 4.1104023e-12) triclinic box = (-6.2347403e-06 -5.8230363e-06 -6.2363434e-06) to (7.903465 7.9034646 7.9014985) with tilt (-5.5728449e-12 8.4462094e-08 4.1104023e-12) triclinic box = (-6.2347403e-06 -5.8230363e-06 -6.2378955e-06) to (7.903465 7.9034646 7.903465) with tilt (-5.5728449e-12 8.4462094e-08 4.1104023e-12) triclinic box = (-6.2347403e-06 -5.8230363e-06 -6.2378955e-06) to (7.903465 7.9034646 7.903465) with tilt (-5.5742318e-12 8.4462094e-08 4.1104023e-12) triclinic box = (-6.2347403e-06 -5.8230363e-06 -6.2378955e-06) to (7.903465 7.9034646 7.903465) with tilt (-5.5742318e-12 8.4483115e-08 4.1104023e-12) triclinic box = (-6.2347403e-06 -5.8230363e-06 -6.2378955e-06) to (7.903465 7.9034646 7.903465) with tilt (-5.5742318e-12 8.4483115e-08 4.1114253e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980837 estimated absolute RMS force accuracy = 1.5323359e-05 estimated relative force accuracy = 1.0641484e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.10474209 -11.609449 203009.36 127579 203063.49 -23.822527 5734.145 23.888562 -11.609449 203009.36 127579 203063.49 -23.822527 5734.145 23.888562 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17780 ave 17780 max 17780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17780 Ave neighs/atom = 889 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.2362916e-06 -5.8230363e-06 -6.2378955e-06) to (7.9054316 7.9034646 7.903465) with tilt (-5.5742318e-12 8.4483115e-08 4.1114253e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2378955e-06) to (7.9054316 7.9054312 7.903465) with tilt (-5.5742318e-12 8.4483115e-08 4.1114253e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5742318e-12 8.4483115e-08 4.1114253e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4483115e-08 4.1114253e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4504136e-08 4.1114253e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4504136e-08 4.1124483e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980577 estimated absolute RMS force accuracy = 1.5322691e-05 estimated relative force accuracy = 1.064102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 3953 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0.1101896 -11.608119 202454.96 127169.88 202508.75 -23.950866 5748.8016 24.059836 -11.608119 202454.96 127169.88 202508.75 -23.950866 5748.8016 24.059836 Loop time of 5.21e-07 on 1 procs for 0 steps with 20 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 887.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 177377.86295611274545 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4504136e-08 4.1124483e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4504136e-08 4.1124483e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4504136e-08 4.1124483e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4504136e-08 4.1124483e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4504136e-08 4.1124483e-12) triclinic box = (-6.2362916e-06 -5.8244852e-06 -6.2394476e-06) to (7.9054316 7.9054312 7.9054316) with tilt (-5.5756188e-12 8.4504136e-08 4.1124483e-12) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980577 estimated absolute RMS force accuracy = 1.5322691e-05 estimated relative force accuracy = 1.064102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 3953 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3953 0 -11.608119 202454.96 127169.88 202508.75 -23.950866 5748.8016 24.059836 -11.608119 202454.96 127169.88 202508.75 -23.950866 5748.8016 24.059836 3955 0 -11.60812 202454.84 127169.8 202508.66 -23.945044 5748.8089 24.050553 -11.60812 202454.84 127169.8 202508.66 -23.945044 5748.8089 24.050553 Loop time of 0.0191821 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6081193121814 -11.6081195383106 -11.6081195383106 Force two-norm initial, final = 96.63057 96.630527 Force max component initial, final = 62.444118 62.444096 Final line search alpha, max atom move = 2.443592e-11 1.5258789e-09 Iterations, force evaluations = 2 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01652 | 0.01652 | 0.01652 | 0.0 | 86.12 Bond | 7.847e-06 | 7.847e-06 | 7.847e-06 | 0.0 | 0.04 Kspace | 0.00014109 | 0.00014109 | 0.00014109 | 0.0 | 0.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010399 | 0.0010399 | 0.0010399 | 0.0 | 5.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.095e-06 | 5.095e-06 | 5.095e-06 | 0.0 | 0.03 Other | | 0.001468 | | | 7.65 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 887.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980577 estimated absolute RMS force accuracy = 1.5322691e-05 estimated relative force accuracy = 1.064102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 3955 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 3955 0.11019046 -11.60812 202447.36 127169.07 202499.51 -22.94394 5749.657 22.98348 -11.60812 202447.36 127169.07 202499.51 -22.94394 5749.657 22.98348 4000 0.015270602 -11.608451 206145.67 128119.58 206193.36 -157.30968 5346.7889 157.58909 -11.608451 206145.67 128119.58 206193.36 -157.30968 5346.7889 157.58909 4242 0.0033615886 -11.665488 220085.58 224080.91 220095.49 -247.28207 4343.3698 245.68123 -11.665488 220085.58 224080.91 220095.49 -247.28207 4343.3698 245.68123 Loop time of 0.174821 on 1 procs for 287 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6081195383108 -11.6654854431106 -11.6654876853879 Force two-norm initial, final = 0.46328142 0.0084027311 Force max component initial, final = 0.11019046 0.0033615886 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 287 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16197 | 0.16197 | 0.16197 | 0.0 | 92.65 Bond | 6.6133e-05 | 6.6133e-05 | 6.6133e-05 | 0.0 | 0.04 Kspace | 0.0014256 | 0.0014256 | 0.0014256 | 0.0 | 0.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010552 | 0.010552 | 0.010552 | 0.0 | 6.04 Output | 2.0899e-05 | 2.0899e-05 | 2.0899e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007844 | | | 0.45 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17752 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 887.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 97 =========================== Changing box ... triclinic box = (-6.3970996e-06 -5.945691e-06 -6.4324514e-06) to (7.8659046 7.9054313 7.9054318) with tilt (-4.9322798e-11 9.5464203e-08 4.7941579e-11) triclinic box = (-6.3970996e-06 -5.9159626e-06 -6.4324514e-06) to (7.8659046 7.8659041 7.9054318) with tilt (-4.9322798e-11 9.5464203e-08 4.7941579e-11) triclinic box = (-6.3970996e-06 -5.9159626e-06 -6.4002892e-06) to (7.8659046 7.8659041 7.8659046) with tilt (-4.9322798e-11 9.5464203e-08 4.7941579e-11) triclinic box = (-6.3970996e-06 -5.9159626e-06 -6.4002892e-06) to (7.8659046 7.8659041 7.8659046) with tilt (-4.9076184e-11 9.5464203e-08 4.7941579e-11) triclinic box = (-6.3970996e-06 -5.9159626e-06 -6.4002892e-06) to (7.8659046 7.8659041 7.8659046) with tilt (-4.9076184e-11 9.4986882e-08 4.7941579e-11) triclinic box = (-6.3970996e-06 -5.9159626e-06 -6.4002892e-06) to (7.8659046 7.8659041 7.8659046) with tilt (-4.9076184e-11 9.4986882e-08 4.7701871e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985803 estimated absolute RMS force accuracy = 1.5336246e-05 estimated relative force accuracy = 1.0650433e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.11732355 -11.6818 233137.76 234302.78 233148.35 2479.8597 2887.0497 -2482.3621 -11.6818 233137.76 234302.78 233148.35 2479.8597 2887.0497 -2482.3621 Loop time of 4.9e-07 on 1 procs for 0 steps with 20 atoms 204.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18054 ave 18054 max 18054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18054 Ave neighs/atom = 902.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.3987069e-06 -5.9159626e-06 -6.4002892e-06) to (7.867881 7.8659041 7.8659046) with tilt (-4.9076184e-11 9.4986882e-08 4.7701871e-11) triclinic box = (-6.3987069e-06 -5.917449e-06 -6.4002892e-06) to (7.867881 7.8678805 7.8659046) with tilt (-4.9076184e-11 9.4986882e-08 4.7701871e-11) triclinic box = (-6.3987069e-06 -5.917449e-06 -6.4018973e-06) to (7.867881 7.8678805 7.867881) with tilt (-4.9076184e-11 9.4986882e-08 4.7701871e-11) triclinic box = (-6.3987069e-06 -5.917449e-06 -6.4018973e-06) to (7.867881 7.8678805 7.867881) with tilt (-4.9088515e-11 9.4986882e-08 4.7701871e-11) triclinic box = (-6.3987069e-06 -5.917449e-06 -6.4018973e-06) to (7.867881 7.8678805 7.867881) with tilt (-4.9088515e-11 9.5010748e-08 4.7701871e-11) triclinic box = (-6.3987069e-06 -5.917449e-06 -6.4018973e-06) to (7.867881 7.8678805 7.867881) with tilt (-4.9088515e-11 9.5010748e-08 4.7713857e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985541 estimated absolute RMS force accuracy = 1.5335562e-05 estimated relative force accuracy = 1.0649958e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.11130837 -11.681001 232470.96 233781.84 232481.6 2339.861 2962.0062 -2342.3097 -11.681001 232470.96 233781.84 232481.6 2339.861 2962.0062 -2342.3097 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18054 ave 18054 max 18054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18054 Ave neighs/atom = 902.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4003142e-06 -5.917449e-06 -6.4018973e-06) to (7.8698573 7.8678805 7.867881) with tilt (-4.9088515e-11 9.5010748e-08 4.7713857e-11) triclinic box = (-6.4003142e-06 -5.9189354e-06 -6.4018973e-06) to (7.8698573 7.8698568 7.867881) with tilt (-4.9088515e-11 9.5010748e-08 4.7713857e-11) triclinic box = (-6.4003142e-06 -5.9189354e-06 -6.4035054e-06) to (7.8698573 7.8698568 7.8698573) with tilt (-4.9088515e-11 9.5010748e-08 4.7713857e-11) triclinic box = (-6.4003142e-06 -5.9189354e-06 -6.4035054e-06) to (7.8698573 7.8698568 7.8698573) with tilt (-4.9100846e-11 9.5010748e-08 4.7713857e-11) triclinic box = (-6.4003142e-06 -5.9189354e-06 -6.4035054e-06) to (7.8698573 7.8698568 7.8698573) with tilt (-4.9100846e-11 9.5034614e-08 4.7713857e-11) triclinic box = (-6.4003142e-06 -5.9189354e-06 -6.4035054e-06) to (7.8698573 7.8698568 7.8698573) with tilt (-4.9100846e-11 9.5034614e-08 4.7725842e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1798528 estimated absolute RMS force accuracy = 1.5334879e-05 estimated relative force accuracy = 1.0649484e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.1053079 -11.680211 231805.54 233260.99 231816.08 2200.1313 3036.7586 -2202.4755 -11.680211 231805.54 233260.99 231816.08 2200.1313 3036.7586 -2202.4755 Loop time of 5.11e-07 on 1 procs for 0 steps with 20 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18030 ave 18030 max 18030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18030 Ave neighs/atom = 901.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4019215e-06 -5.9189354e-06 -6.4035054e-06) to (7.8718337 7.8698568 7.8698573) with tilt (-4.9100846e-11 9.5034614e-08 4.7725842e-11) triclinic box = (-6.4019215e-06 -5.9204218e-06 -6.4035054e-06) to (7.8718337 7.8718332 7.8698573) with tilt (-4.9100846e-11 9.5034614e-08 4.7725842e-11) triclinic box = (-6.4019215e-06 -5.9204218e-06 -6.4051135e-06) to (7.8718337 7.8718332 7.8718337) with tilt (-4.9100846e-11 9.5034614e-08 4.7725842e-11) triclinic box = (-6.4019215e-06 -5.9204218e-06 -6.4051135e-06) to (7.8718337 7.8718332 7.8718337) with tilt (-4.9113176e-11 9.5034614e-08 4.7725842e-11) triclinic box = (-6.4019215e-06 -5.9204218e-06 -6.4051135e-06) to (7.8718337 7.8718332 7.8718337) with tilt (-4.9113176e-11 9.505848e-08 4.7725842e-11) triclinic box = (-6.4019215e-06 -5.9204218e-06 -6.4051135e-06) to (7.8718337 7.8718332 7.8718337) with tilt (-4.9113176e-11 9.505848e-08 4.7737828e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17985018 estimated absolute RMS force accuracy = 1.5334196e-05 estimated relative force accuracy = 1.064901e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.099326373 -11.679405 231142.33 232742.67 231152.78 2061.1537 3111.2133 -2063.5094 -11.679405 231142.33 232742.67 231152.78 2061.1537 3111.2133 -2063.5094 Loop time of 3.61e-07 on 1 procs for 0 steps with 20 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18020 ave 18020 max 18020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18020 Ave neighs/atom = 901 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4035288e-06 -5.9204218e-06 -6.4051135e-06) to (7.87381 7.8718332 7.8718337) with tilt (-4.9113176e-11 9.505848e-08 4.7737828e-11) triclinic box = (-6.4035288e-06 -5.9219083e-06 -6.4051135e-06) to (7.87381 7.8738095 7.8718337) with tilt (-4.9113176e-11 9.505848e-08 4.7737828e-11) triclinic box = (-6.4035288e-06 -5.9219083e-06 -6.4067216e-06) to (7.87381 7.8738095 7.87381) with tilt (-4.9113176e-11 9.505848e-08 4.7737828e-11) triclinic box = (-6.4035288e-06 -5.9219083e-06 -6.4067216e-06) to (7.87381 7.8738095 7.87381) with tilt (-4.9125507e-11 9.505848e-08 4.7737828e-11) triclinic box = (-6.4035288e-06 -5.9219083e-06 -6.4067216e-06) to (7.87381 7.8738095 7.87381) with tilt (-4.9125507e-11 9.5082346e-08 4.7737828e-11) triclinic box = (-6.4035288e-06 -5.9219083e-06 -6.4067216e-06) to (7.87381 7.8738095 7.87381) with tilt (-4.9125507e-11 9.5082346e-08 4.7749813e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17984756 estimated absolute RMS force accuracy = 1.5333514e-05 estimated relative force accuracy = 1.0648536e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.09335834 -11.678614 230478.99 232223.82 230489.59 1922.2341 3185.2397 -1924.5591 -11.678614 230478.99 232223.82 230489.59 1922.2341 3185.2397 -1924.5591 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18006 ave 18006 max 18006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18006 Ave neighs/atom = 900.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4051361e-06 -5.9219083e-06 -6.4067216e-06) to (7.8757864 7.8738095 7.87381) with tilt (-4.9125507e-11 9.5082346e-08 4.7749813e-11) triclinic box = (-6.4051361e-06 -5.9233947e-06 -6.4067216e-06) to (7.8757864 7.8757859 7.87381) with tilt (-4.9125507e-11 9.5082346e-08 4.7749813e-11) triclinic box = (-6.4051361e-06 -5.9233947e-06 -6.4083297e-06) to (7.8757864 7.8757859 7.8757864) with tilt (-4.9125507e-11 9.5082346e-08 4.7749813e-11) triclinic box = (-6.4051361e-06 -5.9233947e-06 -6.4083297e-06) to (7.8757864 7.8757859 7.8757864) with tilt (-4.9137838e-11 9.5082346e-08 4.7749813e-11) triclinic box = (-6.4051361e-06 -5.9233947e-06 -6.4083297e-06) to (7.8757864 7.8757859 7.8757864) with tilt (-4.9137838e-11 9.5106212e-08 4.7749813e-11) triclinic box = (-6.4051361e-06 -5.9233947e-06 -6.4083297e-06) to (7.8757864 7.8757859 7.8757864) with tilt (-4.9137838e-11 9.5106212e-08 4.7761798e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17984494 estimated absolute RMS force accuracy = 1.5332833e-05 estimated relative force accuracy = 1.0648063e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.087404599 -11.677803 229819.15 231707.21 229829.59 1783.7235 3259.6252 -1785.9522 -11.677803 229819.15 231707.21 229829.59 1783.7235 3259.6252 -1785.9522 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17990 ave 17990 max 17990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17990 Ave neighs/atom = 899.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4067434e-06 -5.9233947e-06 -6.4083297e-06) to (7.8777627 7.8757859 7.8757864) with tilt (-4.9137838e-11 9.5106212e-08 4.7761798e-11) triclinic box = (-6.4067434e-06 -5.9248811e-06 -6.4083297e-06) to (7.8777627 7.8777623 7.8757864) with tilt (-4.9137838e-11 9.5106212e-08 4.7761798e-11) triclinic box = (-6.4067434e-06 -5.9248811e-06 -6.4099378e-06) to (7.8777627 7.8777623 7.8777628) with tilt (-4.9137838e-11 9.5106212e-08 4.7761798e-11) triclinic box = (-6.4067434e-06 -5.9248811e-06 -6.4099378e-06) to (7.8777627 7.8777623 7.8777628) with tilt (-4.9150169e-11 9.5106212e-08 4.7761798e-11) triclinic box = (-6.4067434e-06 -5.9248811e-06 -6.4099378e-06) to (7.8777627 7.8777623 7.8777628) with tilt (-4.9150169e-11 9.5130078e-08 4.7761798e-11) triclinic box = (-6.4067434e-06 -5.9248811e-06 -6.4099378e-06) to (7.8777627 7.8777623 7.8777628) with tilt (-4.9150169e-11 9.5130078e-08 4.7773784e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17984233 estimated absolute RMS force accuracy = 1.5332152e-05 estimated relative force accuracy = 1.064759e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.081468962 -11.677002 229159.42 231190.7 229169.73 1645.6155 3332.8076 -1647.7784 -11.677002 229159.42 231190.7 229169.73 1645.6155 3332.8076 -1647.7784 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17971 ave 17971 max 17971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17971 Ave neighs/atom = 898.55 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4083508e-06 -5.9248811e-06 -6.4099378e-06) to (7.8797391 7.8777623 7.8777628) with tilt (-4.9150169e-11 9.5130078e-08 4.7773784e-11) triclinic box = (-6.4083508e-06 -5.9263675e-06 -6.4099378e-06) to (7.8797391 7.8797386 7.8777628) with tilt (-4.9150169e-11 9.5130078e-08 4.7773784e-11) triclinic box = (-6.4083508e-06 -5.9263675e-06 -6.411546e-06) to (7.8797391 7.8797386 7.8797391) with tilt (-4.9150169e-11 9.5130078e-08 4.7773784e-11) triclinic box = (-6.4083508e-06 -5.9263675e-06 -6.411546e-06) to (7.8797391 7.8797386 7.8797391) with tilt (-4.9162499e-11 9.5130078e-08 4.7773784e-11) triclinic box = (-6.4083508e-06 -5.9263675e-06 -6.411546e-06) to (7.8797391 7.8797386 7.8797391) with tilt (-4.9162499e-11 9.5153944e-08 4.7773784e-11) triclinic box = (-6.4083508e-06 -5.9263675e-06 -6.411546e-06) to (7.8797391 7.8797386 7.8797391) with tilt (-4.9162499e-11 9.5153944e-08 4.7785769e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17983971 estimated absolute RMS force accuracy = 1.5331472e-05 estimated relative force accuracy = 1.0647118e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.075549702 -11.676191 228501.72 230675.92 228512.27 1507.9049 3406.4284 -1510.0696 -11.676191 228501.72 230675.92 228512.27 1507.9049 3406.4284 -1510.0696 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17970 ave 17970 max 17970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17970 Ave neighs/atom = 898.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4099581e-06 -5.9263675e-06 -6.411546e-06) to (7.8817155 7.8797386 7.8797391) with tilt (-4.9162499e-11 9.5153944e-08 4.7785769e-11) triclinic box = (-6.4099581e-06 -5.927854e-06 -6.411546e-06) to (7.8817155 7.881715 7.8797391) with tilt (-4.9162499e-11 9.5153944e-08 4.7785769e-11) triclinic box = (-6.4099581e-06 -5.927854e-06 -6.4131541e-06) to (7.8817155 7.881715 7.8817155) with tilt (-4.9162499e-11 9.5153944e-08 4.7785769e-11) triclinic box = (-6.4099581e-06 -5.927854e-06 -6.4131541e-06) to (7.8817155 7.881715 7.8817155) with tilt (-4.917483e-11 9.5153944e-08 4.7785769e-11) triclinic box = (-6.4099581e-06 -5.927854e-06 -6.4131541e-06) to (7.8817155 7.881715 7.8817155) with tilt (-4.917483e-11 9.517781e-08 4.7785769e-11) triclinic box = (-6.4099581e-06 -5.927854e-06 -6.4131541e-06) to (7.8817155 7.881715 7.8817155) with tilt (-4.917483e-11 9.517781e-08 4.7797755e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1798371 estimated absolute RMS force accuracy = 1.5330793e-05 estimated relative force accuracy = 1.0646646e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.06964435 -11.675386 227845.1 230161.78 227855.5 1370.4119 3479.9627 -1372.5577 -11.675386 227845.1 230161.78 227855.5 1370.4119 3479.9627 -1372.5577 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17938 ave 17938 max 17938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17938 Ave neighs/atom = 896.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4115654e-06 -5.927854e-06 -6.4131541e-06) to (7.8836918 7.881715 7.8817155) with tilt (-4.917483e-11 9.517781e-08 4.7797755e-11) triclinic box = (-6.4115654e-06 -5.9293404e-06 -6.4131541e-06) to (7.8836918 7.8836913 7.8817155) with tilt (-4.917483e-11 9.517781e-08 4.7797755e-11) triclinic box = (-6.4115654e-06 -5.9293404e-06 -6.4147622e-06) to (7.8836918 7.8836913 7.8836918) with tilt (-4.917483e-11 9.517781e-08 4.7797755e-11) triclinic box = (-6.4115654e-06 -5.9293404e-06 -6.4147622e-06) to (7.8836918 7.8836913 7.8836918) with tilt (-4.9187161e-11 9.517781e-08 4.7797755e-11) triclinic box = (-6.4115654e-06 -5.9293404e-06 -6.4147622e-06) to (7.8836918 7.8836913 7.8836918) with tilt (-4.9187161e-11 9.5201676e-08 4.7797755e-11) triclinic box = (-6.4115654e-06 -5.9293404e-06 -6.4147622e-06) to (7.8836918 7.8836913 7.8836918) with tilt (-4.9187161e-11 9.5201676e-08 4.780974e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17983448 estimated absolute RMS force accuracy = 1.5330114e-05 estimated relative force accuracy = 1.0646175e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.063755759 -11.674569 227190.78 229649.26 227200.97 1233.6141 3553.1651 -1235.6082 -11.674569 227190.78 229649.26 227200.97 1233.6141 3553.1651 -1235.6082 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17930 ave 17930 max 17930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17930 Ave neighs/atom = 896.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4131727e-06 -5.9293404e-06 -6.4147622e-06) to (7.8856682 7.8836913 7.8836918) with tilt (-4.9187161e-11 9.5201676e-08 4.780974e-11) triclinic box = (-6.4131727e-06 -5.9308268e-06 -6.4147622e-06) to (7.8856682 7.8856677 7.8836918) with tilt (-4.9187161e-11 9.5201676e-08 4.780974e-11) triclinic box = (-6.4131727e-06 -5.9308268e-06 -6.4163703e-06) to (7.8856682 7.8856677 7.8856682) with tilt (-4.9187161e-11 9.5201676e-08 4.780974e-11) triclinic box = (-6.4131727e-06 -5.9308268e-06 -6.4163703e-06) to (7.8856682 7.8856677 7.8856682) with tilt (-4.9199491e-11 9.5201676e-08 4.780974e-11) triclinic box = (-6.4131727e-06 -5.9308268e-06 -6.4163703e-06) to (7.8856682 7.8856677 7.8856682) with tilt (-4.9199491e-11 9.5225542e-08 4.780974e-11) triclinic box = (-6.4131727e-06 -5.9308268e-06 -6.4163703e-06) to (7.8856682 7.8856677 7.8856682) with tilt (-4.9199491e-11 9.5225542e-08 4.7821725e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17983187 estimated absolute RMS force accuracy = 1.5329436e-05 estimated relative force accuracy = 1.0645704e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.057880408 -11.673761 226536.95 229137.23 226547.25 1096.9581 3625.9908 -1098.9674 -11.673761 226536.95 229137.23 226547.25 1096.9581 3625.9908 -1098.9674 Loop time of 4.8e-07 on 1 procs for 0 steps with 20 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17910 ave 17910 max 17910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17910 Ave neighs/atom = 895.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.41478e-06 -5.9308268e-06 -6.4163703e-06) to (7.8876445 7.8856677 7.8856682) with tilt (-4.9199491e-11 9.5225542e-08 4.7821725e-11) triclinic box = (-6.41478e-06 -5.9323132e-06 -6.4163703e-06) to (7.8876445 7.8876441 7.8856682) with tilt (-4.9199491e-11 9.5225542e-08 4.7821725e-11) triclinic box = (-6.41478e-06 -5.9323132e-06 -6.4179784e-06) to (7.8876445 7.8876441 7.8876445) with tilt (-4.9199491e-11 9.5225542e-08 4.7821725e-11) triclinic box = (-6.41478e-06 -5.9323132e-06 -6.4179784e-06) to (7.8876445 7.8876441 7.8876445) with tilt (-4.9211822e-11 9.5225542e-08 4.7821725e-11) triclinic box = (-6.41478e-06 -5.9323132e-06 -6.4179784e-06) to (7.8876445 7.8876441 7.8876445) with tilt (-4.9211822e-11 9.5249408e-08 4.7821725e-11) triclinic box = (-6.41478e-06 -5.9323132e-06 -6.4179784e-06) to (7.8876445 7.8876441 7.8876445) with tilt (-4.9211822e-11 9.5249408e-08 4.7833711e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17982926 estimated absolute RMS force accuracy = 1.5328758e-05 estimated relative force accuracy = 1.0645234e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.052023873 -11.67294 225885.27 228627.03 225895.77 960.83276 3698.7324 -962.84392 -11.67294 225885.27 228627.03 225895.77 960.83276 3698.7324 -962.84392 Loop time of 5e-07 on 1 procs for 0 steps with 20 atoms 200.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17902 ave 17902 max 17902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17902 Ave neighs/atom = 895.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4163873e-06 -5.9323132e-06 -6.4179784e-06) to (7.8896209 7.8876441 7.8876445) with tilt (-4.9211822e-11 9.5249408e-08 4.7833711e-11) triclinic box = (-6.4163873e-06 -5.9337996e-06 -6.4179784e-06) to (7.8896209 7.8896204 7.8876445) with tilt (-4.9211822e-11 9.5249408e-08 4.7833711e-11) triclinic box = (-6.4163873e-06 -5.9337996e-06 -6.4195865e-06) to (7.8896209 7.8896204 7.8896209) with tilt (-4.9211822e-11 9.5249408e-08 4.7833711e-11) triclinic box = (-6.4163873e-06 -5.9337996e-06 -6.4195865e-06) to (7.8896209 7.8896204 7.8896209) with tilt (-4.9224153e-11 9.5249408e-08 4.7833711e-11) triclinic box = (-6.4163873e-06 -5.9337996e-06 -6.4195865e-06) to (7.8896209 7.8896204 7.8896209) with tilt (-4.9224153e-11 9.5273274e-08 4.7833711e-11) triclinic box = (-6.4163873e-06 -5.9337996e-06 -6.4195865e-06) to (7.8896209 7.8896204 7.8896209) with tilt (-4.9224153e-11 9.5273274e-08 4.7845696e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17982665 estimated absolute RMS force accuracy = 1.5328082e-05 estimated relative force accuracy = 1.0644764e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.046181895 -11.672124 225234.9 228117.49 225245.04 825.22555 3772.5131 -827.11466 -11.672124 225234.9 228117.49 225245.04 825.22555 3772.5131 -827.11466 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17902 ave 17902 max 17902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17902 Ave neighs/atom = 895.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4179946e-06 -5.9337996e-06 -6.4195865e-06) to (7.8915973 7.8896204 7.8896209) with tilt (-4.9224153e-11 9.5273274e-08 4.7845696e-11) triclinic box = (-6.4179946e-06 -5.9352861e-06 -6.4195865e-06) to (7.8915973 7.8915968 7.8896209) with tilt (-4.9224153e-11 9.5273274e-08 4.7845696e-11) triclinic box = (-6.4179946e-06 -5.9352861e-06 -6.4211946e-06) to (7.8915973 7.8915968 7.8915973) with tilt (-4.9224153e-11 9.5273274e-08 4.7845696e-11) triclinic box = (-6.4179946e-06 -5.9352861e-06 -6.4211946e-06) to (7.8915973 7.8915968 7.8915973) with tilt (-4.9236483e-11 9.5273274e-08 4.7845696e-11) triclinic box = (-6.4179946e-06 -5.9352861e-06 -6.4211946e-06) to (7.8915973 7.8915968 7.8915973) with tilt (-4.9236483e-11 9.5297141e-08 4.7845696e-11) triclinic box = (-6.4179946e-06 -5.9352861e-06 -6.4211946e-06) to (7.8915973 7.8915968 7.8915973) with tilt (-4.9236483e-11 9.5297141e-08 4.7857682e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17982403 estimated absolute RMS force accuracy = 1.5327405e-05 estimated relative force accuracy = 1.0644294e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.040353682 -11.671303 224586.16 227609.31 224596.34 689.77335 3844.6156 -691.65519 -11.671303 224586.16 227609.31 224596.34 689.77335 3844.6156 -691.65519 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17890 ave 17890 max 17890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17890 Ave neighs/atom = 894.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4196019e-06 -5.9352861e-06 -6.4211946e-06) to (7.8935736 7.8915968 7.8915973) with tilt (-4.9236483e-11 9.5297141e-08 4.7857682e-11) triclinic box = (-6.4196019e-06 -5.9367725e-06 -6.4211946e-06) to (7.8935736 7.8935731 7.8915973) with tilt (-4.9236483e-11 9.5297141e-08 4.7857682e-11) triclinic box = (-6.4196019e-06 -5.9367725e-06 -6.4228028e-06) to (7.8935736 7.8935731 7.8935736) with tilt (-4.9236483e-11 9.5297141e-08 4.7857682e-11) triclinic box = (-6.4196019e-06 -5.9367725e-06 -6.4228028e-06) to (7.8935736 7.8935731 7.8935736) with tilt (-4.9248814e-11 9.5297141e-08 4.7857682e-11) triclinic box = (-6.4196019e-06 -5.9367725e-06 -6.4228028e-06) to (7.8935736 7.8935731 7.8935736) with tilt (-4.9248814e-11 9.5321007e-08 4.7857682e-11) triclinic box = (-6.4196019e-06 -5.9367725e-06 -6.4228028e-06) to (7.8935736 7.8935731 7.8935736) with tilt (-4.9248814e-11 9.5321007e-08 4.7869667e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17982142 estimated absolute RMS force accuracy = 1.532673e-05 estimated relative force accuracy = 1.0643825e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.034540329 -11.670477 223939.27 227101.83 223949.38 554.83906 3916.6414 -556.69219 -11.670477 223939.27 227101.83 223949.38 554.83906 3916.6414 -556.69219 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17870 ave 17870 max 17870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17870 Ave neighs/atom = 893.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4212093e-06 -5.9367725e-06 -6.4228028e-06) to (7.89555 7.8935731 7.8935736) with tilt (-4.9248814e-11 9.5321007e-08 4.7869667e-11) triclinic box = (-6.4212093e-06 -5.9382589e-06 -6.4228028e-06) to (7.89555 7.8955495 7.8935736) with tilt (-4.9248814e-11 9.5321007e-08 4.7869667e-11) triclinic box = (-6.4212093e-06 -5.9382589e-06 -6.4244109e-06) to (7.89555 7.8955495 7.89555) with tilt (-4.9248814e-11 9.5321007e-08 4.7869667e-11) triclinic box = (-6.4212093e-06 -5.9382589e-06 -6.4244109e-06) to (7.89555 7.8955495 7.89555) with tilt (-4.9261145e-11 9.5321007e-08 4.7869667e-11) triclinic box = (-6.4212093e-06 -5.9382589e-06 -6.4244109e-06) to (7.89555 7.8955495 7.89555) with tilt (-4.9261145e-11 9.5344873e-08 4.7869667e-11) triclinic box = (-6.4212093e-06 -5.9382589e-06 -6.4244109e-06) to (7.89555 7.8955495 7.89555) with tilt (-4.9261145e-11 9.5344873e-08 4.7881652e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17981881 estimated absolute RMS force accuracy = 1.5326055e-05 estimated relative force accuracy = 1.0643356e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.028745163 -11.669653 223293.05 226595.73 223303.13 420.20523 3988.3178 -422.02257 -11.669653 223293.05 226595.73 223303.13 420.20523 3988.3178 -422.02257 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17866 ave 17866 max 17866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17866 Ave neighs/atom = 893.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4228166e-06 -5.9382589e-06 -6.4244109e-06) to (7.8975263 7.8955495 7.89555) with tilt (-4.9261145e-11 9.5344873e-08 4.7881652e-11) triclinic box = (-6.4228166e-06 -5.9397453e-06 -6.4244109e-06) to (7.8975263 7.8975258 7.89555) with tilt (-4.9261145e-11 9.5344873e-08 4.7881652e-11) triclinic box = (-6.4228166e-06 -5.9397453e-06 -6.426019e-06) to (7.8975263 7.8975258 7.8975263) with tilt (-4.9261145e-11 9.5344873e-08 4.7881652e-11) triclinic box = (-6.4228166e-06 -5.9397453e-06 -6.426019e-06) to (7.8975263 7.8975258 7.8975263) with tilt (-4.9273476e-11 9.5344873e-08 4.7881652e-11) triclinic box = (-6.4228166e-06 -5.9397453e-06 -6.426019e-06) to (7.8975263 7.8975258 7.8975263) with tilt (-4.9273476e-11 9.5368739e-08 4.7881652e-11) triclinic box = (-6.4228166e-06 -5.9397453e-06 -6.426019e-06) to (7.8975263 7.8975258 7.8975263) with tilt (-4.9273476e-11 9.5368739e-08 4.7893638e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1798162 estimated absolute RMS force accuracy = 1.5325381e-05 estimated relative force accuracy = 1.0642888e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.022957922 -11.668824 222648.56 226090.65 222658.62 285.76845 4058.9489 -287.45321 -11.668824 222648.56 226090.65 222658.62 285.76845 4058.9489 -287.45321 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 892.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4244239e-06 -5.9397453e-06 -6.426019e-06) to (7.8995027 7.8975258 7.8975263) with tilt (-4.9273476e-11 9.5368739e-08 4.7893638e-11) triclinic box = (-6.4244239e-06 -5.9412318e-06 -6.426019e-06) to (7.8995027 7.8995022 7.8975263) with tilt (-4.9273476e-11 9.5368739e-08 4.7893638e-11) triclinic box = (-6.4244239e-06 -5.9412318e-06 -6.4276271e-06) to (7.8995027 7.8995022 7.8995027) with tilt (-4.9273476e-11 9.5368739e-08 4.7893638e-11) triclinic box = (-6.4244239e-06 -5.9412318e-06 -6.4276271e-06) to (7.8995027 7.8995022 7.8995027) with tilt (-4.9285806e-11 9.5368739e-08 4.7893638e-11) triclinic box = (-6.4244239e-06 -5.9412318e-06 -6.4276271e-06) to (7.8995027 7.8995022 7.8995027) with tilt (-4.9285806e-11 9.5392605e-08 4.7893638e-11) triclinic box = (-6.4244239e-06 -5.9412318e-06 -6.4276271e-06) to (7.8995027 7.8995022 7.8995027) with tilt (-4.9285806e-11 9.5392605e-08 4.7905623e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17981359 estimated absolute RMS force accuracy = 1.5324708e-05 estimated relative force accuracy = 1.064242e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.017192435 -11.667993 222005.63 225586.7 222015.62 151.87656 4130.3311 -153.61726 -11.667993 222005.63 225586.7 222015.62 151.87656 4130.3311 -153.61726 Loop time of 4.8e-07 on 1 procs for 0 steps with 20 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 892.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4260312e-06 -5.9412318e-06 -6.4276271e-06) to (7.901479 7.8995022 7.8995027) with tilt (-4.9285806e-11 9.5392605e-08 4.7905623e-11) triclinic box = (-6.4260312e-06 -5.9427182e-06 -6.4276271e-06) to (7.901479 7.9014786 7.8995027) with tilt (-4.9285806e-11 9.5392605e-08 4.7905623e-11) triclinic box = (-6.4260312e-06 -5.9427182e-06 -6.4292352e-06) to (7.901479 7.9014786 7.901479) with tilt (-4.9285806e-11 9.5392605e-08 4.7905623e-11) triclinic box = (-6.4260312e-06 -5.9427182e-06 -6.4292352e-06) to (7.901479 7.9014786 7.901479) with tilt (-4.9298137e-11 9.5392605e-08 4.7905623e-11) triclinic box = (-6.4260312e-06 -5.9427182e-06 -6.4292352e-06) to (7.901479 7.9014786 7.901479) with tilt (-4.9298137e-11 9.5416471e-08 4.7905623e-11) triclinic box = (-6.4260312e-06 -5.9427182e-06 -6.4292352e-06) to (7.901479 7.9014786 7.901479) with tilt (-4.9298137e-11 9.5416471e-08 4.7917609e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17981099 estimated absolute RMS force accuracy = 1.5324035e-05 estimated relative force accuracy = 1.0641953e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.011439804 -11.667161 221363.94 225083.44 221373.85 18.587987 4201.719 -20.248833 -11.667161 221363.94 225083.44 221373.85 18.587987 4201.719 -20.248833 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17850 ave 17850 max 17850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17850 Ave neighs/atom = 892.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4276385e-06 -5.9427182e-06 -6.4292352e-06) to (7.9034554 7.9014786 7.901479) with tilt (-4.9298137e-11 9.5416471e-08 4.7917609e-11) triclinic box = (-6.4276385e-06 -5.9442046e-06 -6.4292352e-06) to (7.9034554 7.9034549 7.901479) with tilt (-4.9298137e-11 9.5416471e-08 4.7917609e-11) triclinic box = (-6.4276385e-06 -5.9442046e-06 -6.4308433e-06) to (7.9034554 7.9034549 7.9034554) with tilt (-4.9298137e-11 9.5416471e-08 4.7917609e-11) triclinic box = (-6.4276385e-06 -5.9442046e-06 -6.4308433e-06) to (7.9034554 7.9034549 7.9034554) with tilt (-4.9310468e-11 9.5416471e-08 4.7917609e-11) triclinic box = (-6.4276385e-06 -5.9442046e-06 -6.4308433e-06) to (7.9034554 7.9034549 7.9034554) with tilt (-4.9310468e-11 9.5440337e-08 4.7917609e-11) triclinic box = (-6.4276385e-06 -5.9442046e-06 -6.4308433e-06) to (7.9034554 7.9034549 7.9034554) with tilt (-4.9310468e-11 9.5440337e-08 4.7929594e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980838 estimated absolute RMS force accuracy = 1.5323362e-05 estimated relative force accuracy = 1.0641486e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.0060017305 -11.666324 220724.27 224581.91 220734.2 -114.55766 4272.8163 112.9333 -11.666324 220724.27 224581.91 220734.2 -114.55766 4272.8163 112.9333 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17846 Ave neighs/atom = 892.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4292458e-06 -5.9442046e-06 -6.4308433e-06) to (7.9054318 7.9034549 7.9034554) with tilt (-4.9310468e-11 9.5440337e-08 4.7929594e-11) triclinic box = (-6.4292458e-06 -5.945691e-06 -6.4308433e-06) to (7.9054318 7.9054313 7.9034554) with tilt (-4.9310468e-11 9.5440337e-08 4.7929594e-11) triclinic box = (-6.4292458e-06 -5.945691e-06 -6.4324514e-06) to (7.9054318 7.9054313 7.9054318) with tilt (-4.9310468e-11 9.5440337e-08 4.7929594e-11) triclinic box = (-6.4292458e-06 -5.945691e-06 -6.4324514e-06) to (7.9054318 7.9054313 7.9054318) with tilt (-4.9322798e-11 9.5440337e-08 4.7929594e-11) triclinic box = (-6.4292458e-06 -5.945691e-06 -6.4324514e-06) to (7.9054318 7.9054313 7.9054318) with tilt (-4.9322798e-11 9.5464203e-08 4.7929594e-11) triclinic box = (-6.4292458e-06 -5.945691e-06 -6.4324514e-06) to (7.9054318 7.9054313 7.9054318) with tilt (-4.9322798e-11 9.5464203e-08 4.7941579e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980577 estimated absolute RMS force accuracy = 1.5322691e-05 estimated relative force accuracy = 1.064102e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.0033615886 -11.665488 220085.58 224080.91 220095.49 -247.28207 4343.3698 245.68123 -11.665488 220085.58 224080.91 220095.49 -247.28207 4343.3698 245.68123 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17846 Ave neighs/atom = 892.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4308531e-06 -5.945691e-06 -6.4324514e-06) to (7.9074081 7.9054313 7.9054318) with tilt (-4.9322798e-11 9.5464203e-08 4.7941579e-11) triclinic box = (-6.4308531e-06 -5.9471774e-06 -6.4324514e-06) to (7.9074081 7.9074076 7.9054318) with tilt (-4.9322798e-11 9.5464203e-08 4.7941579e-11) triclinic box = (-6.4308531e-06 -5.9471774e-06 -6.4340595e-06) to (7.9074081 7.9074076 7.9074081) with tilt (-4.9322798e-11 9.5464203e-08 4.7941579e-11) triclinic box = (-6.4308531e-06 -5.9471774e-06 -6.4340595e-06) to (7.9074081 7.9074076 7.9074081) with tilt (-4.9335129e-11 9.5464203e-08 4.7941579e-11) triclinic box = (-6.4308531e-06 -5.9471774e-06 -6.4340595e-06) to (7.9074081 7.9074076 7.9074081) with tilt (-4.9335129e-11 9.5488069e-08 4.7941579e-11) triclinic box = (-6.4308531e-06 -5.9471774e-06 -6.4340595e-06) to (7.9074081 7.9074076 7.9074081) with tilt (-4.9335129e-11 9.5488069e-08 4.7953565e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980316 estimated absolute RMS force accuracy = 1.532202e-05 estimated relative force accuracy = 1.0640554e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.0080783448 -11.66465 219449.01 223581.03 219458.85 -379.57253 4413.8755 378.06606 -11.66465 219449.01 223581.03 219458.85 -379.57253 4413.8755 378.06606 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17846 Ave neighs/atom = 892.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4324604e-06 -5.9471774e-06 -6.4340595e-06) to (7.9093845 7.9074076 7.9074081) with tilt (-4.9335129e-11 9.5488069e-08 4.7953565e-11) triclinic box = (-6.4324604e-06 -5.9486639e-06 -6.4340595e-06) to (7.9093845 7.909384 7.9074081) with tilt (-4.9335129e-11 9.5488069e-08 4.7953565e-11) triclinic box = (-6.4324604e-06 -5.9486639e-06 -6.4356677e-06) to (7.9093845 7.909384 7.9093845) with tilt (-4.9335129e-11 9.5488069e-08 4.7953565e-11) triclinic box = (-6.4324604e-06 -5.9486639e-06 -6.4356677e-06) to (7.9093845 7.909384 7.9093845) with tilt (-4.934746e-11 9.5488069e-08 4.7953565e-11) triclinic box = (-6.4324604e-06 -5.9486639e-06 -6.4356677e-06) to (7.9093845 7.909384 7.9093845) with tilt (-4.934746e-11 9.5511935e-08 4.7953565e-11) triclinic box = (-6.4324604e-06 -5.9486639e-06 -6.4356677e-06) to (7.9093845 7.909384 7.9093845) with tilt (-4.934746e-11 9.5511935e-08 4.796555e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980056 estimated absolute RMS force accuracy = 1.532135e-05 estimated relative force accuracy = 1.0640089e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.012892336 -11.663805 218813.5 223082.4 218823.27 -511.3625 4484.1762 509.94058 -11.663805 218813.5 223082.4 218823.27 -511.3625 4484.1762 509.94058 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17846 Ave neighs/atom = 892.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4340677e-06 -5.9486639e-06 -6.4356677e-06) to (7.9113608 7.909384 7.9093845) with tilt (-4.934746e-11 9.5511935e-08 4.796555e-11) triclinic box = (-6.4340677e-06 -5.9501503e-06 -6.4356677e-06) to (7.9113608 7.9113603 7.9093845) with tilt (-4.934746e-11 9.5511935e-08 4.796555e-11) triclinic box = (-6.4340677e-06 -5.9501503e-06 -6.4372758e-06) to (7.9113608 7.9113603 7.9113608) with tilt (-4.934746e-11 9.5511935e-08 4.796555e-11) triclinic box = (-6.4340677e-06 -5.9501503e-06 -6.4372758e-06) to (7.9113608 7.9113603 7.9113608) with tilt (-4.935979e-11 9.5511935e-08 4.796555e-11) triclinic box = (-6.4340677e-06 -5.9501503e-06 -6.4372758e-06) to (7.9113608 7.9113603 7.9113608) with tilt (-4.935979e-11 9.5535801e-08 4.796555e-11) triclinic box = (-6.4340677e-06 -5.9501503e-06 -6.4372758e-06) to (7.9113608 7.9113603 7.9113608) with tilt (-4.935979e-11 9.5535801e-08 4.7977535e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17979795 estimated absolute RMS force accuracy = 1.532068e-05 estimated relative force accuracy = 1.0639623e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.018572232 -11.66296 218179.52 222584.74 218189.36 -643.05914 4554.2319 641.53814 -11.66296 218179.52 222584.74 218189.36 -643.05914 4554.2319 641.53814 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17838 ave 17838 max 17838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17838 Ave neighs/atom = 891.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4356751e-06 -5.9501503e-06 -6.4372758e-06) to (7.9133372 7.9113603 7.9113608) with tilt (-4.935979e-11 9.5535801e-08 4.7977535e-11) triclinic box = (-6.4356751e-06 -5.9516367e-06 -6.4372758e-06) to (7.9133372 7.9133367 7.9113608) with tilt (-4.935979e-11 9.5535801e-08 4.7977535e-11) triclinic box = (-6.4356751e-06 -5.9516367e-06 -6.4388839e-06) to (7.9133372 7.9133367 7.9133372) with tilt (-4.935979e-11 9.5535801e-08 4.7977535e-11) triclinic box = (-6.4356751e-06 -5.9516367e-06 -6.4388839e-06) to (7.9133372 7.9133367 7.9133372) with tilt (-4.9372121e-11 9.5535801e-08 4.7977535e-11) triclinic box = (-6.4356751e-06 -5.9516367e-06 -6.4388839e-06) to (7.9133372 7.9133367 7.9133372) with tilt (-4.9372121e-11 9.5559667e-08 4.7977535e-11) triclinic box = (-6.4356751e-06 -5.9516367e-06 -6.4388839e-06) to (7.9133372 7.9133367 7.9133372) with tilt (-4.9372121e-11 9.5559667e-08 4.7989521e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17979535 estimated absolute RMS force accuracy = 1.5320011e-05 estimated relative force accuracy = 1.0639159e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.024235213 -11.66212 217547.27 222088.02 217557.01 -774.31672 4624.3716 772.96798 -11.66212 217547.27 222088.02 217557.01 -774.31672 4624.3716 772.96798 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17838 ave 17838 max 17838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17838 Ave neighs/atom = 891.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4372824e-06 -5.9516367e-06 -6.4388839e-06) to (7.9153135 7.9133367 7.9133372) with tilt (-4.9372121e-11 9.5559667e-08 4.7989521e-11) triclinic box = (-6.4372824e-06 -5.9531231e-06 -6.4388839e-06) to (7.9153135 7.9153131 7.9133372) with tilt (-4.9372121e-11 9.5559667e-08 4.7989521e-11) triclinic box = (-6.4372824e-06 -5.9531231e-06 -6.440492e-06) to (7.9153135 7.9153131 7.9153136) with tilt (-4.9372121e-11 9.5559667e-08 4.7989521e-11) triclinic box = (-6.4372824e-06 -5.9531231e-06 -6.440492e-06) to (7.9153135 7.9153131 7.9153136) with tilt (-4.9384452e-11 9.5559667e-08 4.7989521e-11) triclinic box = (-6.4372824e-06 -5.9531231e-06 -6.440492e-06) to (7.9153135 7.9153131 7.9153136) with tilt (-4.9384452e-11 9.5583533e-08 4.7989521e-11) triclinic box = (-6.4372824e-06 -5.9531231e-06 -6.440492e-06) to (7.9153135 7.9153131 7.9153136) with tilt (-4.9384452e-11 9.5583533e-08 4.8001506e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17979274 estimated absolute RMS force accuracy = 1.5319343e-05 estimated relative force accuracy = 1.0638695e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.029880513 -11.661264 216916.48 221592.43 216926.15 -905.02494 4693.9248 903.70894 -11.661264 216916.48 221592.43 216926.15 -905.02494 4693.9248 903.70894 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 891.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4388897e-06 -5.9531231e-06 -6.440492e-06) to (7.9172899 7.9153131 7.9153136) with tilt (-4.9384452e-11 9.5583533e-08 4.8001506e-11) triclinic box = (-6.4388897e-06 -5.9546096e-06 -6.440492e-06) to (7.9172899 7.9172894 7.9153136) with tilt (-4.9384452e-11 9.5583533e-08 4.8001506e-11) triclinic box = (-6.4388897e-06 -5.9546096e-06 -6.4421001e-06) to (7.9172899 7.9172894 7.9172899) with tilt (-4.9384452e-11 9.5583533e-08 4.8001506e-11) triclinic box = (-6.4388897e-06 -5.9546096e-06 -6.4421001e-06) to (7.9172899 7.9172894 7.9172899) with tilt (-4.9396783e-11 9.5583533e-08 4.8001506e-11) triclinic box = (-6.4388897e-06 -5.9546096e-06 -6.4421001e-06) to (7.9172899 7.9172894 7.9172899) with tilt (-4.9396783e-11 9.5607399e-08 4.8001506e-11) triclinic box = (-6.4388897e-06 -5.9546096e-06 -6.4421001e-06) to (7.9172899 7.9172894 7.9172899) with tilt (-4.9396783e-11 9.5607399e-08 4.8013492e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17979014 estimated absolute RMS force accuracy = 1.5318675e-05 estimated relative force accuracy = 1.0638231e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.035515571 -11.660415 216286.68 221097.65 216296.37 -1035.4687 4763.4346 1034.0885 -11.660415 216286.68 221097.65 216296.37 -1035.4687 4763.4346 1034.0885 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 891.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.440497e-06 -5.9546096e-06 -6.4421001e-06) to (7.9192663 7.9172894 7.9172899) with tilt (-4.9396783e-11 9.5607399e-08 4.8013492e-11) triclinic box = (-6.440497e-06 -5.956096e-06 -6.4421001e-06) to (7.9192663 7.9192658 7.9172899) with tilt (-4.9396783e-11 9.5607399e-08 4.8013492e-11) triclinic box = (-6.440497e-06 -5.956096e-06 -6.4437082e-06) to (7.9192663 7.9192658 7.9192663) with tilt (-4.9396783e-11 9.5607399e-08 4.8013492e-11) triclinic box = (-6.440497e-06 -5.956096e-06 -6.4437082e-06) to (7.9192663 7.9192658 7.9192663) with tilt (-4.9409113e-11 9.5607399e-08 4.8013492e-11) triclinic box = (-6.440497e-06 -5.956096e-06 -6.4437082e-06) to (7.9192663 7.9192658 7.9192663) with tilt (-4.9409113e-11 9.5631265e-08 4.8013492e-11) triclinic box = (-6.440497e-06 -5.956096e-06 -6.4437082e-06) to (7.9192663 7.9192658 7.9192663) with tilt (-4.9409113e-11 9.5631265e-08 4.8025477e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17978754 estimated absolute RMS force accuracy = 1.5318008e-05 estimated relative force accuracy = 1.0637768e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.041130456 -11.659563 215658.55 220604.45 215668.24 -1165.6747 4832.79 1164.3785 -11.659563 215658.55 220604.45 215668.24 -1165.6747 4832.79 1164.3785 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 891.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4421043e-06 -5.956096e-06 -6.4437082e-06) to (7.9212426 7.9192658 7.9192663) with tilt (-4.9409113e-11 9.5631265e-08 4.8025477e-11) triclinic box = (-6.4421043e-06 -5.9575824e-06 -6.4437082e-06) to (7.9212426 7.9212421 7.9192663) with tilt (-4.9409113e-11 9.5631265e-08 4.8025477e-11) triclinic box = (-6.4421043e-06 -5.9575824e-06 -6.4453163e-06) to (7.9212426 7.9212421 7.9212426) with tilt (-4.9409113e-11 9.5631265e-08 4.8025477e-11) triclinic box = (-6.4421043e-06 -5.9575824e-06 -6.4453163e-06) to (7.9212426 7.9212421 7.9212426) with tilt (-4.9421444e-11 9.5631265e-08 4.8025477e-11) triclinic box = (-6.4421043e-06 -5.9575824e-06 -6.4453163e-06) to (7.9212426 7.9212421 7.9212426) with tilt (-4.9421444e-11 9.5655131e-08 4.8025477e-11) triclinic box = (-6.4421043e-06 -5.9575824e-06 -6.4453163e-06) to (7.9212426 7.9212421 7.9212426) with tilt (-4.9421444e-11 9.5655131e-08 4.8037462e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17978493 estimated absolute RMS force accuracy = 1.5317342e-05 estimated relative force accuracy = 1.0637305e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.046736291 -11.658713 215031.68 220111.84 215041.22 -1295.2181 4901.7611 1294.0334 -11.658713 215031.68 220111.84 215041.22 -1295.2181 4901.7611 1294.0334 Loop time of 6.11e-07 on 1 procs for 0 steps with 20 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17814 ave 17814 max 17814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17814 Ave neighs/atom = 890.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4437116e-06 -5.9575824e-06 -6.4453163e-06) to (7.923219 7.9212421 7.9212426) with tilt (-4.9421444e-11 9.5655131e-08 4.8037462e-11) triclinic box = (-6.4437116e-06 -5.9590688e-06 -6.4453163e-06) to (7.923219 7.9232185 7.9212426) with tilt (-4.9421444e-11 9.5655131e-08 4.8037462e-11) triclinic box = (-6.4437116e-06 -5.9590688e-06 -6.4469244e-06) to (7.923219 7.9232185 7.923219) with tilt (-4.9421444e-11 9.5655131e-08 4.8037462e-11) triclinic box = (-6.4437116e-06 -5.9590688e-06 -6.4469244e-06) to (7.923219 7.9232185 7.923219) with tilt (-4.9433775e-11 9.5655131e-08 4.8037462e-11) triclinic box = (-6.4437116e-06 -5.9590688e-06 -6.4469244e-06) to (7.923219 7.9232185 7.923219) with tilt (-4.9433775e-11 9.5678997e-08 4.8037462e-11) triclinic box = (-6.4437116e-06 -5.9590688e-06 -6.4469244e-06) to (7.923219 7.9232185 7.923219) with tilt (-4.9433775e-11 9.5678997e-08 4.8049448e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17978233 estimated absolute RMS force accuracy = 1.5316676e-05 estimated relative force accuracy = 1.0636843e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.052323032 -11.657849 214405.98 219620.48 214415.55 -1424.509 4971.4279 1423.3113 -11.657849 214405.98 219620.48 214415.55 -1424.509 4971.4279 1423.3113 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17814 ave 17814 max 17814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17814 Ave neighs/atom = 890.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4453189e-06 -5.9590688e-06 -6.4469244e-06) to (7.9251953 7.9232185 7.923219) with tilt (-4.9433775e-11 9.5678997e-08 4.8049448e-11) triclinic box = (-6.4453189e-06 -5.9605553e-06 -6.4469244e-06) to (7.9251953 7.9251949 7.923219) with tilt (-4.9433775e-11 9.5678997e-08 4.8049448e-11) triclinic box = (-6.4453189e-06 -5.9605553e-06 -6.4485326e-06) to (7.9251953 7.9251949 7.9251953) with tilt (-4.9433775e-11 9.5678997e-08 4.8049448e-11) triclinic box = (-6.4453189e-06 -5.9605553e-06 -6.4485326e-06) to (7.9251953 7.9251949 7.9251953) with tilt (-4.9446105e-11 9.5678997e-08 4.8049448e-11) triclinic box = (-6.4453189e-06 -5.9605553e-06 -6.4485326e-06) to (7.9251953 7.9251949 7.9251953) with tilt (-4.9446105e-11 9.5702863e-08 4.8049448e-11) triclinic box = (-6.4453189e-06 -5.9605553e-06 -6.4485326e-06) to (7.9251953 7.9251949 7.9251953) with tilt (-4.9446105e-11 9.5702863e-08 4.8061433e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17977973 estimated absolute RMS force accuracy = 1.5316011e-05 estimated relative force accuracy = 1.0636381e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.057898137 -11.656995 213781.42 219130.21 213790.94 -1553.5248 5040.309 1552.3582 -11.656995 213781.42 219130.21 213790.94 -1553.5248 5040.309 1552.3582 Loop time of 4.91e-07 on 1 procs for 0 steps with 20 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 890.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4469262e-06 -5.9605553e-06 -6.4485326e-06) to (7.9271717 7.9251949 7.9251953) with tilt (-4.9446105e-11 9.5702863e-08 4.8061433e-11) triclinic box = (-6.4469262e-06 -5.9620417e-06 -6.4485326e-06) to (7.9271717 7.9271712 7.9251953) with tilt (-4.9446105e-11 9.5702863e-08 4.8061433e-11) triclinic box = (-6.4469262e-06 -5.9620417e-06 -6.4501407e-06) to (7.9271717 7.9271712 7.9271717) with tilt (-4.9446105e-11 9.5702863e-08 4.8061433e-11) triclinic box = (-6.4469262e-06 -5.9620417e-06 -6.4501407e-06) to (7.9271717 7.9271712 7.9271717) with tilt (-4.9458436e-11 9.5702863e-08 4.8061433e-11) triclinic box = (-6.4469262e-06 -5.9620417e-06 -6.4501407e-06) to (7.9271717 7.9271712 7.9271717) with tilt (-4.9458436e-11 9.5726729e-08 4.8061433e-11) triclinic box = (-6.4469262e-06 -5.9620417e-06 -6.4501407e-06) to (7.9271717 7.9271712 7.9271717) with tilt (-4.9458436e-11 9.5726729e-08 4.8073419e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17977713 estimated absolute RMS force accuracy = 1.5315346e-05 estimated relative force accuracy = 1.0635919e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.063450118 -11.656129 213159.5 218641.09 213169.11 -1682.0847 5108.5429 1680.9298 -11.656129 213159.5 218641.09 213169.11 -1682.0847 5108.5429 1680.9298 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17798 ave 17798 max 17798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17798 Ave neighs/atom = 889.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4485335e-06 -5.9620417e-06 -6.4501407e-06) to (7.9291481 7.9271712 7.9271717) with tilt (-4.9458436e-11 9.5726729e-08 4.8073419e-11) triclinic box = (-6.4485335e-06 -5.9635281e-06 -6.4501407e-06) to (7.9291481 7.9291476 7.9271717) with tilt (-4.9458436e-11 9.5726729e-08 4.8073419e-11) triclinic box = (-6.4485335e-06 -5.9635281e-06 -6.4517488e-06) to (7.9291481 7.9291476 7.9291481) with tilt (-4.9458436e-11 9.5726729e-08 4.8073419e-11) triclinic box = (-6.4485335e-06 -5.9635281e-06 -6.4517488e-06) to (7.9291481 7.9291476 7.9291481) with tilt (-4.9470767e-11 9.5726729e-08 4.8073419e-11) triclinic box = (-6.4485335e-06 -5.9635281e-06 -6.4517488e-06) to (7.9291481 7.9291476 7.9291481) with tilt (-4.9470767e-11 9.5750595e-08 4.8073419e-11) triclinic box = (-6.4485335e-06 -5.9635281e-06 -6.4517488e-06) to (7.9291481 7.9291476 7.9291481) with tilt (-4.9470767e-11 9.5750595e-08 4.8085404e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17977453 estimated absolute RMS force accuracy = 1.5314682e-05 estimated relative force accuracy = 1.0635458e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.068999791 -11.655269 212538.62 218153.23 212548.07 -1810.1342 5176.7844 1809.0682 -11.655269 212538.62 218153.23 212548.07 -1810.1342 5176.7844 1809.0682 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17778 ave 17778 max 17778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17778 Ave neighs/atom = 888.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4501409e-06 -5.9635281e-06 -6.4517488e-06) to (7.9311244 7.9291476 7.9291481) with tilt (-4.9470767e-11 9.5750595e-08 4.8085404e-11) triclinic box = (-6.4501409e-06 -5.9650145e-06 -6.4517488e-06) to (7.9311244 7.9311239 7.9291481) with tilt (-4.9470767e-11 9.5750595e-08 4.8085404e-11) triclinic box = (-6.4501409e-06 -5.9650145e-06 -6.4533569e-06) to (7.9311244 7.9311239 7.9311244) with tilt (-4.9470767e-11 9.5750595e-08 4.8085404e-11) triclinic box = (-6.4501409e-06 -5.9650145e-06 -6.4533569e-06) to (7.9311244 7.9311239 7.9311244) with tilt (-4.9483097e-11 9.5750595e-08 4.8085404e-11) triclinic box = (-6.4501409e-06 -5.9650145e-06 -6.4533569e-06) to (7.9311244 7.9311239 7.9311244) with tilt (-4.9483097e-11 9.5774462e-08 4.8085404e-11) triclinic box = (-6.4501409e-06 -5.9650145e-06 -6.4533569e-06) to (7.9311244 7.9311239 7.9311244) with tilt (-4.9483097e-11 9.5774462e-08 4.8097389e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17977193 estimated absolute RMS force accuracy = 1.5314019e-05 estimated relative force accuracy = 1.0634998e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.074528813 -11.6544 211918.28 217665.35 211927.67 -1938.0028 5244.4615 1936.9637 -11.6544 211918.28 217665.35 211927.67 -1938.0028 5244.4615 1936.9637 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 888.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4517482e-06 -5.9650145e-06 -6.4533569e-06) to (7.9331008 7.9311239 7.9311244) with tilt (-4.9483097e-11 9.5774462e-08 4.8097389e-11) triclinic box = (-6.4517482e-06 -5.9665009e-06 -6.4533569e-06) to (7.9331008 7.9331003 7.9311244) with tilt (-4.9483097e-11 9.5774462e-08 4.8097389e-11) triclinic box = (-6.4517482e-06 -5.9665009e-06 -6.454965e-06) to (7.9331008 7.9331003 7.9331008) with tilt (-4.9483097e-11 9.5774462e-08 4.8097389e-11) triclinic box = (-6.4517482e-06 -5.9665009e-06 -6.454965e-06) to (7.9331008 7.9331003 7.9331008) with tilt (-4.9495428e-11 9.5774462e-08 4.8097389e-11) triclinic box = (-6.4517482e-06 -5.9665009e-06 -6.454965e-06) to (7.9331008 7.9331003 7.9331008) with tilt (-4.9495428e-11 9.5798328e-08 4.8097389e-11) triclinic box = (-6.4517482e-06 -5.9665009e-06 -6.454965e-06) to (7.9331008 7.9331003 7.9331008) with tilt (-4.9495428e-11 9.5798328e-08 4.8109375e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17976933 estimated absolute RMS force accuracy = 1.5313356e-05 estimated relative force accuracy = 1.0634537e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.080043177 -11.653533 211299.64 217178.39 211309.04 -2064.9561 5312.662 2063.9778 -11.653533 211299.64 217178.39 211309.04 -2064.9561 5312.662 2063.9778 Loop time of 5.01e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 888.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4533555e-06 -5.9665009e-06 -6.454965e-06) to (7.9350771 7.9331003 7.9331008) with tilt (-4.9495428e-11 9.5798328e-08 4.8109375e-11) triclinic box = (-6.4533555e-06 -5.9679874e-06 -6.454965e-06) to (7.9350771 7.9350766 7.9331008) with tilt (-4.9495428e-11 9.5798328e-08 4.8109375e-11) triclinic box = (-6.4533555e-06 -5.9679874e-06 -6.4565731e-06) to (7.9350771 7.9350766 7.9350771) with tilt (-4.9495428e-11 9.5798328e-08 4.8109375e-11) triclinic box = (-6.4533555e-06 -5.9679874e-06 -6.4565731e-06) to (7.9350771 7.9350766 7.9350771) with tilt (-4.9507759e-11 9.5798328e-08 4.8109375e-11) triclinic box = (-6.4533555e-06 -5.9679874e-06 -6.4565731e-06) to (7.9350771 7.9350766 7.9350771) with tilt (-4.9507759e-11 9.5822194e-08 4.8109375e-11) triclinic box = (-6.4533555e-06 -5.9679874e-06 -6.4565731e-06) to (7.9350771 7.9350766 7.9350771) with tilt (-4.9507759e-11 9.5822194e-08 4.812136e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17976673 estimated absolute RMS force accuracy = 1.5312694e-05 estimated relative force accuracy = 1.0634078e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.085540789 -11.652662 210683.62 216694.17 210693.02 -2192.4006 5380.0155 2191.4559 -11.652662 210683.62 216694.17 210693.02 -2192.4006 5380.0155 2191.4559 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 887.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4549628e-06 -5.9679874e-06 -6.4565731e-06) to (7.9370535 7.9350766 7.9350771) with tilt (-4.9507759e-11 9.5822194e-08 4.812136e-11) triclinic box = (-6.4549628e-06 -5.9694738e-06 -6.4565731e-06) to (7.9370535 7.937053 7.9350771) with tilt (-4.9507759e-11 9.5822194e-08 4.812136e-11) triclinic box = (-6.4549628e-06 -5.9694738e-06 -6.4581812e-06) to (7.9370535 7.937053 7.9370535) with tilt (-4.9507759e-11 9.5822194e-08 4.812136e-11) triclinic box = (-6.4549628e-06 -5.9694738e-06 -6.4581812e-06) to (7.9370535 7.937053 7.9370535) with tilt (-4.952009e-11 9.5822194e-08 4.812136e-11) triclinic box = (-6.4549628e-06 -5.9694738e-06 -6.4581812e-06) to (7.9370535 7.937053 7.9370535) with tilt (-4.952009e-11 9.584606e-08 4.812136e-11) triclinic box = (-6.4549628e-06 -5.9694738e-06 -6.4581812e-06) to (7.9370535 7.937053 7.9370535) with tilt (-4.952009e-11 9.584606e-08 4.8133346e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17976414 estimated absolute RMS force accuracy = 1.5312033e-05 estimated relative force accuracy = 1.0633618e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.091027082 -11.651791 210068.21 216209.8 210077.54 -2319.3278 5447.3141 2318.4424 -11.651791 210068.21 216209.8 210077.54 -2319.3278 5447.3141 2318.4424 Loop time of 4.71e-07 on 1 procs for 0 steps with 20 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17746 Ave neighs/atom = 887.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4565701e-06 -5.9694738e-06 -6.4581812e-06) to (7.9390298 7.937053 7.9370535) with tilt (-4.952009e-11 9.584606e-08 4.8133346e-11) triclinic box = (-6.4565701e-06 -5.9709602e-06 -6.4581812e-06) to (7.9390298 7.9390294 7.9370535) with tilt (-4.952009e-11 9.584606e-08 4.8133346e-11) triclinic box = (-6.4565701e-06 -5.9709602e-06 -6.4597893e-06) to (7.9390298 7.9390294 7.9390298) with tilt (-4.952009e-11 9.584606e-08 4.8133346e-11) triclinic box = (-6.4565701e-06 -5.9709602e-06 -6.4597893e-06) to (7.9390298 7.9390294 7.9390298) with tilt (-4.953242e-11 9.584606e-08 4.8133346e-11) triclinic box = (-6.4565701e-06 -5.9709602e-06 -6.4597893e-06) to (7.9390298 7.9390294 7.9390298) with tilt (-4.953242e-11 9.5869926e-08 4.8133346e-11) triclinic box = (-6.4565701e-06 -5.9709602e-06 -6.4597893e-06) to (7.9390298 7.9390294 7.9390298) with tilt (-4.953242e-11 9.5869926e-08 4.8145331e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17976154 estimated absolute RMS force accuracy = 1.5311372e-05 estimated relative force accuracy = 1.063316e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.096495722 -11.650916 209453.92 215726.52 209463.12 -2445.8463 5514.3874 2444.9951 -11.650916 209453.92 215726.52 209463.12 -2445.8463 5514.3874 2444.9951 Loop time of 4.81e-07 on 1 procs for 0 steps with 20 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 887.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4581774e-06 -5.9709602e-06 -6.4597893e-06) to (7.9410062 7.9390294 7.9390298) with tilt (-4.953242e-11 9.5869926e-08 4.8145331e-11) triclinic box = (-6.4581774e-06 -5.9724466e-06 -6.4597893e-06) to (7.9410062 7.9410057 7.9390298) with tilt (-4.953242e-11 9.5869926e-08 4.8145331e-11) triclinic box = (-6.4581774e-06 -5.9724466e-06 -6.4613975e-06) to (7.9410062 7.9410057 7.9410062) with tilt (-4.953242e-11 9.5869926e-08 4.8145331e-11) triclinic box = (-6.4581774e-06 -5.9724466e-06 -6.4613975e-06) to (7.9410062 7.9410057 7.9410062) with tilt (-4.9544751e-11 9.5869926e-08 4.8145331e-11) triclinic box = (-6.4581774e-06 -5.9724466e-06 -6.4613975e-06) to (7.9410062 7.9410057 7.9410062) with tilt (-4.9544751e-11 9.5893792e-08 4.8145331e-11) triclinic box = (-6.4581774e-06 -5.9724466e-06 -6.4613975e-06) to (7.9410062 7.9410057 7.9410062) with tilt (-4.9544751e-11 9.5893792e-08 4.8157316e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975894 estimated absolute RMS force accuracy = 1.5310712e-05 estimated relative force accuracy = 1.0632701e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.10194654 -11.650037 208841.8 215245.21 208851.06 -2572.1901 5581.1196 2571.3515 -11.650037 208841.8 215245.21 208851.06 -2572.1901 5581.1196 2571.3515 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17714 ave 17714 max 17714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17714 Ave neighs/atom = 885.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4597847e-06 -5.9724466e-06 -6.4613975e-06) to (7.9429826 7.9410057 7.9410062) with tilt (-4.9544751e-11 9.5893792e-08 4.8157316e-11) triclinic box = (-6.4597847e-06 -5.9739331e-06 -6.4613975e-06) to (7.9429826 7.9429821 7.9410062) with tilt (-4.9544751e-11 9.5893792e-08 4.8157316e-11) triclinic box = (-6.4597847e-06 -5.9739331e-06 -6.4630056e-06) to (7.9429826 7.9429821 7.9429826) with tilt (-4.9544751e-11 9.5893792e-08 4.8157316e-11) triclinic box = (-6.4597847e-06 -5.9739331e-06 -6.4630056e-06) to (7.9429826 7.9429821 7.9429826) with tilt (-4.9557082e-11 9.5893792e-08 4.8157316e-11) triclinic box = (-6.4597847e-06 -5.9739331e-06 -6.4630056e-06) to (7.9429826 7.9429821 7.9429826) with tilt (-4.9557082e-11 9.5917658e-08 4.8157316e-11) triclinic box = (-6.4597847e-06 -5.9739331e-06 -6.4630056e-06) to (7.9429826 7.9429821 7.9429826) with tilt (-4.9557082e-11 9.5917658e-08 4.8169302e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975635 estimated absolute RMS force accuracy = 1.5310053e-05 estimated relative force accuracy = 1.0632243e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.10738891 -11.649157 208230.33 214763.31 208239.56 -2697.2461 5648.1396 2696.4976 -11.649157 208230.33 214763.31 208239.56 -2697.2461 5648.1396 2696.4976 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17708 ave 17708 max 17708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17708 Ave neighs/atom = 885.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.461392e-06 -5.9739331e-06 -6.4630056e-06) to (7.9449589 7.9429821 7.9429826) with tilt (-4.9557082e-11 9.5917658e-08 4.8169302e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4630056e-06) to (7.9449589 7.9449584 7.9429826) with tilt (-4.9557082e-11 9.5917658e-08 4.8169302e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9557082e-11 9.5917658e-08 4.8169302e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5917658e-08 4.8169302e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8169302e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975375 estimated absolute RMS force accuracy = 1.5309394e-05 estimated relative force accuracy = 1.0631786e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4242 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0.11281332 -11.64828 207620.53 214282.77 207629.63 -2822.6106 5714.787 2821.8651 -11.64828 207620.53 214282.77 207629.63 -2822.6106 5714.787 2821.8651 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 884.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 209844.30949047178729 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975375 estimated absolute RMS force accuracy = 1.5309394e-05 estimated relative force accuracy = 1.0631786e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 4242 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4242 0 -11.64828 207620.53 214282.77 207629.63 -2822.6106 5714.787 2821.8651 -11.64828 207620.53 214282.77 207629.63 -2822.6106 5714.787 2821.8651 4243 0 -11.64828 207620.53 214282.77 207629.63 -2822.6106 5714.787 2821.8651 -11.64828 207620.53 214282.77 207629.63 -2822.6106 5714.787 2821.8651 Loop time of 0.0120711 on 1 procs for 1 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6482803427767 -11.6482803427767 -11.6482803427767 Force two-norm initial, final = 113.78848 113.78848 Force max component initial, final = 67.054234 67.054234 Final line search alpha, max atom move = 1.1377946e-11 7.6293945e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010356 | 0.010356 | 0.010356 | 0.0 | 85.79 Bond | 4.94e-06 | 4.94e-06 | 4.94e-06 | 0.0 | 0.04 Kspace | 8.7496e-05 | 8.7496e-05 | 8.7496e-05 | 0.0 | 0.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068844 | 0.00068844 | 0.00068844 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.328e-06 | 3.328e-06 | 3.328e-06 | 0.0 | 0.03 Other | | 0.000931 | | | 7.71 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 884.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975375 estimated absolute RMS force accuracy = 1.5309394e-05 estimated relative force accuracy = 1.0631786e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 4243 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4243 0.11281332 -11.64828 207613.15 214220.28 207623.39 -2801.4627 5721.3579 2802.6437 -11.64828 207613.15 214220.28 207623.39 -2801.4627 5721.3579 2802.6437 4320 0.0027221939 -11.648999 213322.37 220433.16 213327.99 -221.96556 4200.731 221.90902 -11.648999 213322.37 220433.16 213327.99 -221.96556 4200.731 221.90902 Loop time of 0.0455439 on 1 procs for 77 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6482803427767 -11.6489987398402 -11.6489987605781 Force two-norm initial, final = 0.51241561 0.0089461771 Force max component initial, final = 0.11281332 0.0027221939 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 77 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042073 | 0.042073 | 0.042073 | 0.0 | 92.38 Bond | 1.7485e-05 | 1.7485e-05 | 1.7485e-05 | 0.0 | 0.04 Kspace | 0.00033775 | 0.00033775 | 0.00033775 | 0.0 | 0.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028821 | 0.0028821 | 0.0028821 | 0.0 | 6.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002332 | | | 0.51 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17690 Ave neighs/atom = 884.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 98 =========================== Changing box ... triclinic box = (-6.4290851e-06 -5.9754195e-06 -6.4646137e-06) to (7.9052341 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.4290851e-06 -5.9455424e-06 -6.4646137e-06) to (7.9052341 7.9052336 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.4290851e-06 -5.9455424e-06 -6.4322906e-06) to (7.9052341 7.9052336 7.9052341) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.4290851e-06 -5.9455424e-06 -6.4322906e-06) to (7.9052341 7.9052336 7.9052341) with tilt (-4.9321565e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.4290851e-06 -5.9455424e-06 -6.4322906e-06) to (7.9052341 7.9052336 7.9052341) with tilt (-4.9321565e-11 9.5461816e-08 4.8181287e-11) triclinic box = (-6.4290851e-06 -5.9455424e-06 -6.4322906e-06) to (7.9052341 7.9052336 7.9052341) with tilt (-4.9321565e-11 9.5461816e-08 4.7940381e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980603 estimated absolute RMS force accuracy = 1.5322758e-05 estimated relative force accuracy = 1.0641067e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.11710935 -11.664896 226159.35 230345.98 226165.32 2503.2506 2682.7407 -2503.7635 -11.664896 226159.35 230345.98 226165.32 2503.2506 2682.7407 -2503.7635 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17846 Ave neighs/atom = 892.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4307004e-06 -5.9455424e-06 -6.4322906e-06) to (7.9072204 7.9052336 7.9052341) with tilt (-4.9321565e-11 9.5461816e-08 4.7940381e-11) triclinic box = (-6.4307004e-06 -5.9470362e-06 -6.4322906e-06) to (7.9072204 7.9072199 7.9052341) with tilt (-4.9321565e-11 9.5461816e-08 4.7940381e-11) triclinic box = (-6.4307004e-06 -5.9470362e-06 -6.4339068e-06) to (7.9072204 7.9072199 7.9072204) with tilt (-4.9321565e-11 9.5461816e-08 4.7940381e-11) triclinic box = (-6.4307004e-06 -5.9470362e-06 -6.4339068e-06) to (7.9072204 7.9072199 7.9072204) with tilt (-4.9333958e-11 9.5461816e-08 4.7940381e-11) triclinic box = (-6.4307004e-06 -5.9470362e-06 -6.4339068e-06) to (7.9072204 7.9072199 7.9072204) with tilt (-4.9333958e-11 9.5485802e-08 4.7940381e-11) triclinic box = (-6.4307004e-06 -5.9470362e-06 -6.4339068e-06) to (7.9072204 7.9072199 7.9072204) with tilt (-4.9333958e-11 9.5485802e-08 4.7952426e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980341 estimated absolute RMS force accuracy = 1.5322084e-05 estimated relative force accuracy = 1.0640598e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.11107922 -11.664125 225503.84 229840.34 225509.8 2363.263 2760.723 -2363.7611 -11.664125 225503.84 229840.34 225509.8 2363.263 2760.723 -2363.7611 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17838 ave 17838 max 17838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17838 Ave neighs/atom = 891.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4323158e-06 -5.9470362e-06 -6.4339068e-06) to (7.9092066 7.9072199 7.9072204) with tilt (-4.9333958e-11 9.5485802e-08 4.7952426e-11) triclinic box = (-6.4323158e-06 -5.9485301e-06 -6.4339068e-06) to (7.9092066 7.9092061 7.9072204) with tilt (-4.9333958e-11 9.5485802e-08 4.7952426e-11) triclinic box = (-6.4323158e-06 -5.9485301e-06 -6.4355229e-06) to (7.9092066 7.9092061 7.9092066) with tilt (-4.9333958e-11 9.5485802e-08 4.7952426e-11) triclinic box = (-6.4323158e-06 -5.9485301e-06 -6.4355229e-06) to (7.9092066 7.9092061 7.9092066) with tilt (-4.934635e-11 9.5485802e-08 4.7952426e-11) triclinic box = (-6.4323158e-06 -5.9485301e-06 -6.4355229e-06) to (7.9092066 7.9092061 7.9092066) with tilt (-4.934635e-11 9.5509787e-08 4.7952426e-11) triclinic box = (-6.4323158e-06 -5.9485301e-06 -6.4355229e-06) to (7.9092066 7.9092061 7.9092066) with tilt (-4.934635e-11 9.5509787e-08 4.7964471e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17980079 estimated absolute RMS force accuracy = 1.532141e-05 estimated relative force accuracy = 1.064013e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.10506866 -11.663354 224848.83 229335.51 224854.77 2223.4153 2838.6732 -2223.8888 -11.663354 224848.83 229335.51 224854.77 2223.4153 2838.6732 -2223.8888 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17838 ave 17838 max 17838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17838 Ave neighs/atom = 891.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4339311e-06 -5.9485301e-06 -6.4355229e-06) to (7.9111928 7.9092061 7.9092066) with tilt (-4.934635e-11 9.5509787e-08 4.7964471e-11) triclinic box = (-6.4339311e-06 -5.9500239e-06 -6.4355229e-06) to (7.9111928 7.9111924 7.9092066) with tilt (-4.934635e-11 9.5509787e-08 4.7964471e-11) triclinic box = (-6.4339311e-06 -5.9500239e-06 -6.4371391e-06) to (7.9111928 7.9111924 7.9111928) with tilt (-4.934635e-11 9.5509787e-08 4.7964471e-11) triclinic box = (-6.4339311e-06 -5.9500239e-06 -6.4371391e-06) to (7.9111928 7.9111924 7.9111928) with tilt (-4.9358742e-11 9.5509787e-08 4.7964471e-11) triclinic box = (-6.4339311e-06 -5.9500239e-06 -6.4371391e-06) to (7.9111928 7.9111924 7.9111928) with tilt (-4.9358742e-11 9.5533772e-08 4.7964471e-11) triclinic box = (-6.4339311e-06 -5.9500239e-06 -6.4371391e-06) to (7.9111928 7.9111924 7.9111928) with tilt (-4.9358742e-11 9.5533772e-08 4.7976517e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17979817 estimated absolute RMS force accuracy = 1.5320737e-05 estimated relative force accuracy = 1.0639663e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.09906625 -11.662573 224196.03 228832.32 224202 2084.4088 2916.1646 -2084.8218 -11.662573 224196.03 228832.32 224202 2084.4088 2916.1646 -2084.8218 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 891.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4355465e-06 -5.9500239e-06 -6.4371391e-06) to (7.9131791 7.9111924 7.9111928) with tilt (-4.9358742e-11 9.5533772e-08 4.7976517e-11) triclinic box = (-6.4355465e-06 -5.9515178e-06 -6.4371391e-06) to (7.9131791 7.9131786 7.9111928) with tilt (-4.9358742e-11 9.5533772e-08 4.7976517e-11) triclinic box = (-6.4355465e-06 -5.9515178e-06 -6.4387552e-06) to (7.9131791 7.9131786 7.9131791) with tilt (-4.9358742e-11 9.5533772e-08 4.7976517e-11) triclinic box = (-6.4355465e-06 -5.9515178e-06 -6.4387552e-06) to (7.9131791 7.9131786 7.9131791) with tilt (-4.9371135e-11 9.5533772e-08 4.7976517e-11) triclinic box = (-6.4355465e-06 -5.9515178e-06 -6.4387552e-06) to (7.9131791 7.9131786 7.9131791) with tilt (-4.9371135e-11 9.5557758e-08 4.7976517e-11) triclinic box = (-6.4355465e-06 -5.9515178e-06 -6.4387552e-06) to (7.9131791 7.9131786 7.9131791) with tilt (-4.9371135e-11 9.5557758e-08 4.7988562e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17979556 estimated absolute RMS force accuracy = 1.5320065e-05 estimated relative force accuracy = 1.0639196e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.093089609 -11.661792 223544.78 228329.78 223550.67 1945.5034 2993.4332 -1945.9424 -11.661792 223544.78 228329.78 223550.67 1945.5034 2993.4332 -1945.9424 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 891.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4371618e-06 -5.9515178e-06 -6.4387552e-06) to (7.9151653 7.9131786 7.9131791) with tilt (-4.9371135e-11 9.5557758e-08 4.7988562e-11) triclinic box = (-6.4371618e-06 -5.9530117e-06 -6.4387552e-06) to (7.9151653 7.9151648 7.9131791) with tilt (-4.9371135e-11 9.5557758e-08 4.7988562e-11) triclinic box = (-6.4371618e-06 -5.9530117e-06 -6.4403714e-06) to (7.9151653 7.9151648 7.9151653) with tilt (-4.9371135e-11 9.5557758e-08 4.7988562e-11) triclinic box = (-6.4371618e-06 -5.9530117e-06 -6.4403714e-06) to (7.9151653 7.9151648 7.9151653) with tilt (-4.9383527e-11 9.5557758e-08 4.7988562e-11) triclinic box = (-6.4371618e-06 -5.9530117e-06 -6.4403714e-06) to (7.9151653 7.9151648 7.9151653) with tilt (-4.9383527e-11 9.5581743e-08 4.7988562e-11) triclinic box = (-6.4371618e-06 -5.9530117e-06 -6.4403714e-06) to (7.9151653 7.9151648 7.9151653) with tilt (-4.9383527e-11 9.5581743e-08 4.8000607e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17979294 estimated absolute RMS force accuracy = 1.5319393e-05 estimated relative force accuracy = 1.063873e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.087118588 -11.66101 222895.16 227828.51 222901.07 1807.0099 3070.851 -1807.3884 -11.66101 222895.16 227828.51 222901.07 1807.0099 3070.851 -1807.3884 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 891.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4387772e-06 -5.9530117e-06 -6.4403714e-06) to (7.9171516 7.9151648 7.9151653) with tilt (-4.9383527e-11 9.5581743e-08 4.8000607e-11) triclinic box = (-6.4387772e-06 -5.9545055e-06 -6.4403714e-06) to (7.9171516 7.9171511 7.9151653) with tilt (-4.9383527e-11 9.5581743e-08 4.8000607e-11) triclinic box = (-6.4387772e-06 -5.9545055e-06 -6.4419875e-06) to (7.9171516 7.9171511 7.9171516) with tilt (-4.9383527e-11 9.5581743e-08 4.8000607e-11) triclinic box = (-6.4387772e-06 -5.9545055e-06 -6.4419875e-06) to (7.9171516 7.9171511 7.9171516) with tilt (-4.9395919e-11 9.5581743e-08 4.8000607e-11) triclinic box = (-6.4387772e-06 -5.9545055e-06 -6.4419875e-06) to (7.9171516 7.9171511 7.9171516) with tilt (-4.9395919e-11 9.5605729e-08 4.8000607e-11) triclinic box = (-6.4387772e-06 -5.9545055e-06 -6.4419875e-06) to (7.9171516 7.9171511 7.9171516) with tilt (-4.9395919e-11 9.5605729e-08 4.8012653e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17979032 estimated absolute RMS force accuracy = 1.5318722e-05 estimated relative force accuracy = 1.0638263e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.081171002 -11.660225 222246.67 227328.26 222252.54 1669.0332 3147.6453 -1669.3706 -11.660225 222246.67 227328.26 222252.54 1669.0332 3147.6453 -1669.3706 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 891.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4403925e-06 -5.9545055e-06 -6.4419875e-06) to (7.9191378 7.9171511 7.9171516) with tilt (-4.9395919e-11 9.5605729e-08 4.8012653e-11) triclinic box = (-6.4403925e-06 -5.9559994e-06 -6.4419875e-06) to (7.9191378 7.9191373 7.9171516) with tilt (-4.9395919e-11 9.5605729e-08 4.8012653e-11) triclinic box = (-6.4403925e-06 -5.9559994e-06 -6.4436037e-06) to (7.9191378 7.9191373 7.9191378) with tilt (-4.9395919e-11 9.5605729e-08 4.8012653e-11) triclinic box = (-6.4403925e-06 -5.9559994e-06 -6.4436037e-06) to (7.9191378 7.9191373 7.9191378) with tilt (-4.9408312e-11 9.5605729e-08 4.8012653e-11) triclinic box = (-6.4403925e-06 -5.9559994e-06 -6.4436037e-06) to (7.9191378 7.9191373 7.9191378) with tilt (-4.9408312e-11 9.5629714e-08 4.8012653e-11) triclinic box = (-6.4403925e-06 -5.9559994e-06 -6.4436037e-06) to (7.9191378 7.9191373 7.9191378) with tilt (-4.9408312e-11 9.5629714e-08 4.8024698e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17978771 estimated absolute RMS force accuracy = 1.5318051e-05 estimated relative force accuracy = 1.0637798e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.075232064 -11.659444 221598.32 226828.82 221604.17 1531.4095 3225.1118 -1531.7735 -11.659444 221598.32 226828.82 221604.17 1531.4095 3225.1118 -1531.7735 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17834 ave 17834 max 17834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17834 Ave neighs/atom = 891.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4420079e-06 -5.9559994e-06 -6.4436037e-06) to (7.921124 7.9191373 7.9191378) with tilt (-4.9408312e-11 9.5629714e-08 4.8024698e-11) triclinic box = (-6.4420079e-06 -5.9574932e-06 -6.4436037e-06) to (7.921124 7.9211236 7.9191378) with tilt (-4.9408312e-11 9.5629714e-08 4.8024698e-11) triclinic box = (-6.4420079e-06 -5.9574932e-06 -6.4452198e-06) to (7.921124 7.9211236 7.921124) with tilt (-4.9408312e-11 9.5629714e-08 4.8024698e-11) triclinic box = (-6.4420079e-06 -5.9574932e-06 -6.4452198e-06) to (7.921124 7.9211236 7.921124) with tilt (-4.9420704e-11 9.5629714e-08 4.8024698e-11) triclinic box = (-6.4420079e-06 -5.9574932e-06 -6.4452198e-06) to (7.921124 7.9211236 7.921124) with tilt (-4.9420704e-11 9.5653699e-08 4.8024698e-11) triclinic box = (-6.4420079e-06 -5.9574932e-06 -6.4452198e-06) to (7.921124 7.9211236 7.921124) with tilt (-4.9420704e-11 9.5653699e-08 4.8036743e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17978509 estimated absolute RMS force accuracy = 1.5317382e-05 estimated relative force accuracy = 1.0637333e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.069314228 -11.65865 220953.64 226330.65 220959.45 1393.8395 3301.5393 -1394.1604 -11.65865 220953.64 226330.65 220959.45 1393.8395 3301.5393 -1394.1604 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 891.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4436232e-06 -5.9574932e-06 -6.4452198e-06) to (7.9231103 7.9211236 7.921124) with tilt (-4.9420704e-11 9.5653699e-08 4.8036743e-11) triclinic box = (-6.4436232e-06 -5.9589871e-06 -6.4452198e-06) to (7.9231103 7.9231098 7.921124) with tilt (-4.9420704e-11 9.5653699e-08 4.8036743e-11) triclinic box = (-6.4436232e-06 -5.9589871e-06 -6.446836e-06) to (7.9231103 7.9231098 7.9231103) with tilt (-4.9420704e-11 9.5653699e-08 4.8036743e-11) triclinic box = (-6.4436232e-06 -5.9589871e-06 -6.446836e-06) to (7.9231103 7.9231098 7.9231103) with tilt (-4.9433096e-11 9.5653699e-08 4.8036743e-11) triclinic box = (-6.4436232e-06 -5.9589871e-06 -6.446836e-06) to (7.9231103 7.9231098 7.9231103) with tilt (-4.9433096e-11 9.5677685e-08 4.8036743e-11) triclinic box = (-6.4436232e-06 -5.9589871e-06 -6.446836e-06) to (7.9231103 7.9231098 7.9231103) with tilt (-4.9433096e-11 9.5677685e-08 4.8048789e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17978248 estimated absolute RMS force accuracy = 1.5316712e-05 estimated relative force accuracy = 1.0636868e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.06340934 -11.657857 220309.67 225833.64 220315.6 1256.9568 3377.6484 -1257.2571 -11.657857 220309.67 225833.64 220315.6 1256.9568 3377.6484 -1257.2571 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5486 ave 5486 max 5486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 891.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4452386e-06 -5.9589871e-06 -6.446836e-06) to (7.9250965 7.9231098 7.9231103) with tilt (-4.9433096e-11 9.5677685e-08 4.8048789e-11) triclinic box = (-6.4452386e-06 -5.9604809e-06 -6.446836e-06) to (7.9250965 7.925096 7.9231103) with tilt (-4.9433096e-11 9.5677685e-08 4.8048789e-11) triclinic box = (-6.4452386e-06 -5.9604809e-06 -6.4484522e-06) to (7.9250965 7.925096 7.9250965) with tilt (-4.9433096e-11 9.5677685e-08 4.8048789e-11) triclinic box = (-6.4452386e-06 -5.9604809e-06 -6.4484522e-06) to (7.9250965 7.925096 7.9250965) with tilt (-4.9445489e-11 9.5677685e-08 4.8048789e-11) triclinic box = (-6.4452386e-06 -5.9604809e-06 -6.4484522e-06) to (7.9250965 7.925096 7.9250965) with tilt (-4.9445489e-11 9.570167e-08 4.8048789e-11) triclinic box = (-6.4452386e-06 -5.9604809e-06 -6.4484522e-06) to (7.9250965 7.925096 7.9250965) with tilt (-4.9445489e-11 9.570167e-08 4.8060834e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17977986 estimated absolute RMS force accuracy = 1.5316044e-05 estimated relative force accuracy = 1.0636404e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.057517789 -11.657068 219667.06 225337.37 219672.88 1120.5142 3453.3522 -1120.8002 -11.657068 219667.06 225337.37 219672.88 1120.5142 3453.3522 -1120.8002 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 890.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4468539e-06 -5.9604809e-06 -6.4484522e-06) to (7.9270828 7.925096 7.9250965) with tilt (-4.9445489e-11 9.570167e-08 4.8060834e-11) triclinic box = (-6.4468539e-06 -5.9619748e-06 -6.4484522e-06) to (7.9270828 7.9270823 7.9250965) with tilt (-4.9445489e-11 9.570167e-08 4.8060834e-11) triclinic box = (-6.4468539e-06 -5.9619748e-06 -6.4500683e-06) to (7.9270828 7.9270823 7.9270828) with tilt (-4.9445489e-11 9.570167e-08 4.8060834e-11) triclinic box = (-6.4468539e-06 -5.9619748e-06 -6.4500683e-06) to (7.9270828 7.9270823 7.9270828) with tilt (-4.9457881e-11 9.570167e-08 4.8060834e-11) triclinic box = (-6.4468539e-06 -5.9619748e-06 -6.4500683e-06) to (7.9270828 7.9270823 7.9270828) with tilt (-4.9457881e-11 9.5725655e-08 4.8060834e-11) triclinic box = (-6.4468539e-06 -5.9619748e-06 -6.4500683e-06) to (7.9270828 7.9270823 7.9270828) with tilt (-4.9457881e-11 9.5725655e-08 4.8072879e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17977725 estimated absolute RMS force accuracy = 1.5315376e-05 estimated relative force accuracy = 1.063594e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.051648372 -11.656268 219026.91 224842.48 219032.67 984.36612 3529.3387 -984.63543 -11.656268 219026.91 224842.48 219032.67 984.36612 3529.3387 -984.63543 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 890.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4484693e-06 -5.9619748e-06 -6.4500683e-06) to (7.929069 7.9270823 7.9270828) with tilt (-4.9457881e-11 9.5725655e-08 4.8072879e-11) triclinic box = (-6.4484693e-06 -5.9634686e-06 -6.4500683e-06) to (7.929069 7.9290685 7.9270828) with tilt (-4.9457881e-11 9.5725655e-08 4.8072879e-11) triclinic box = (-6.4484693e-06 -5.9634686e-06 -6.4516845e-06) to (7.929069 7.9290685 7.929069) with tilt (-4.9457881e-11 9.5725655e-08 4.8072879e-11) triclinic box = (-6.4484693e-06 -5.9634686e-06 -6.4516845e-06) to (7.929069 7.9290685 7.929069) with tilt (-4.9470274e-11 9.5725655e-08 4.8072879e-11) triclinic box = (-6.4484693e-06 -5.9634686e-06 -6.4516845e-06) to (7.929069 7.9290685 7.929069) with tilt (-4.9470274e-11 9.5749641e-08 4.8072879e-11) triclinic box = (-6.4484693e-06 -5.9634686e-06 -6.4516845e-06) to (7.929069 7.9290685 7.929069) with tilt (-4.9470274e-11 9.5749641e-08 4.8084925e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17977463 estimated absolute RMS force accuracy = 1.5314709e-05 estimated relative force accuracy = 1.0635477e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.045789742 -11.655467 218387.09 224348.91 218392.87 848.92309 3604.7723 -849.10785 -11.655467 218387.09 224348.91 218392.87 848.92309 3604.7723 -849.10785 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17806 ave 17806 max 17806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17806 Ave neighs/atom = 890.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4500846e-06 -5.9634686e-06 -6.4516845e-06) to (7.9310552 7.9290685 7.929069) with tilt (-4.9470274e-11 9.5749641e-08 4.8084925e-11) triclinic box = (-6.4500846e-06 -5.9649625e-06 -6.4516845e-06) to (7.9310552 7.9310548 7.929069) with tilt (-4.9470274e-11 9.5749641e-08 4.8084925e-11) triclinic box = (-6.4500846e-06 -5.9649625e-06 -6.4533006e-06) to (7.9310552 7.9310548 7.9310552) with tilt (-4.9470274e-11 9.5749641e-08 4.8084925e-11) triclinic box = (-6.4500846e-06 -5.9649625e-06 -6.4533006e-06) to (7.9310552 7.9310548 7.9310552) with tilt (-4.9482666e-11 9.5749641e-08 4.8084925e-11) triclinic box = (-6.4500846e-06 -5.9649625e-06 -6.4533006e-06) to (7.9310552 7.9310548 7.9310552) with tilt (-4.9482666e-11 9.5773626e-08 4.8084925e-11) triclinic box = (-6.4500846e-06 -5.9649625e-06 -6.4533006e-06) to (7.9310552 7.9310548 7.9310552) with tilt (-4.9482666e-11 9.5773626e-08 4.809697e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17977202 estimated absolute RMS force accuracy = 1.5314042e-05 estimated relative force accuracy = 1.0635014e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.039944172 -11.654669 217748.94 223855.74 217754.74 713.68008 3680.3221 -713.91748 -11.654669 217748.94 223855.74 217754.74 713.68008 3680.3221 -713.91748 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17786 ave 17786 max 17786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17786 Ave neighs/atom = 889.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4517e-06 -5.9649625e-06 -6.4533006e-06) to (7.9330415 7.9310548 7.9310552) with tilt (-4.9482666e-11 9.5773626e-08 4.809697e-11) triclinic box = (-6.4517e-06 -5.9664564e-06 -6.4533006e-06) to (7.9330415 7.933041 7.9310552) with tilt (-4.9482666e-11 9.5773626e-08 4.809697e-11) triclinic box = (-6.4517e-06 -5.9664564e-06 -6.4549168e-06) to (7.9330415 7.933041 7.9330415) with tilt (-4.9482666e-11 9.5773626e-08 4.809697e-11) triclinic box = (-6.4517e-06 -5.9664564e-06 -6.4549168e-06) to (7.9330415 7.933041 7.9330415) with tilt (-4.9495058e-11 9.5773626e-08 4.809697e-11) triclinic box = (-6.4517e-06 -5.9664564e-06 -6.4549168e-06) to (7.9330415 7.933041 7.9330415) with tilt (-4.9495058e-11 9.5797612e-08 4.809697e-11) triclinic box = (-6.4517e-06 -5.9664564e-06 -6.4549168e-06) to (7.9330415 7.933041 7.9330415) with tilt (-4.9495058e-11 9.5797612e-08 4.8109015e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17976941 estimated absolute RMS force accuracy = 1.5313376e-05 estimated relative force accuracy = 1.0634551e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.034111993 -11.653865 217112.02 223362.99 217117.71 578.86634 3754.8257 -579.02838 -11.653865 217112.02 223362.99 217117.71 578.86634 3754.8257 -579.02838 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17778 ave 17778 max 17778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17778 Ave neighs/atom = 888.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4533153e-06 -5.9664564e-06 -6.4549168e-06) to (7.9350277 7.933041 7.9330415) with tilt (-4.9495058e-11 9.5797612e-08 4.8109015e-11) triclinic box = (-6.4533153e-06 -5.9679502e-06 -6.4549168e-06) to (7.9350277 7.9350272 7.9330415) with tilt (-4.9495058e-11 9.5797612e-08 4.8109015e-11) triclinic box = (-6.4533153e-06 -5.9679502e-06 -6.4565329e-06) to (7.9350277 7.9350272 7.9350277) with tilt (-4.9495058e-11 9.5797612e-08 4.8109015e-11) triclinic box = (-6.4533153e-06 -5.9679502e-06 -6.4565329e-06) to (7.9350277 7.9350272 7.9350277) with tilt (-4.9507451e-11 9.5797612e-08 4.8109015e-11) triclinic box = (-6.4533153e-06 -5.9679502e-06 -6.4565329e-06) to (7.9350277 7.9350272 7.9350277) with tilt (-4.9507451e-11 9.5821597e-08 4.8109015e-11) triclinic box = (-6.4533153e-06 -5.9679502e-06 -6.4565329e-06) to (7.9350277 7.9350272 7.9350277) with tilt (-4.9507451e-11 9.5821597e-08 4.8121061e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1797668 estimated absolute RMS force accuracy = 1.5312711e-05 estimated relative force accuracy = 1.0634089e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.028303584 -11.653057 216477.08 222873.4 216482.77 444.49428 3829.6489 -444.66018 -11.653057 216477.08 222873.4 216482.77 444.49428 3829.6489 -444.66018 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17770 ave 17770 max 17770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17770 Ave neighs/atom = 888.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4549306e-06 -5.9679502e-06 -6.4565329e-06) to (7.937014 7.9350272 7.9350277) with tilt (-4.9507451e-11 9.5821597e-08 4.8121061e-11) triclinic box = (-6.4549306e-06 -5.9694441e-06 -6.4565329e-06) to (7.937014 7.9370135 7.9350277) with tilt (-4.9507451e-11 9.5821597e-08 4.8121061e-11) triclinic box = (-6.4549306e-06 -5.9694441e-06 -6.4581491e-06) to (7.937014 7.9370135 7.937014) with tilt (-4.9507451e-11 9.5821597e-08 4.8121061e-11) triclinic box = (-6.4549306e-06 -5.9694441e-06 -6.4581491e-06) to (7.937014 7.9370135 7.937014) with tilt (-4.9519843e-11 9.5821597e-08 4.8121061e-11) triclinic box = (-6.4549306e-06 -5.9694441e-06 -6.4581491e-06) to (7.937014 7.9370135 7.937014) with tilt (-4.9519843e-11 9.5845582e-08 4.8121061e-11) triclinic box = (-6.4549306e-06 -5.9694441e-06 -6.4581491e-06) to (7.937014 7.9370135 7.937014) with tilt (-4.9519843e-11 9.5845582e-08 4.8133106e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17976419 estimated absolute RMS force accuracy = 1.5312046e-05 estimated relative force accuracy = 1.0633628e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.022503535 -11.652256 215843.06 222383.1 215848.73 310.18124 3904.4053 -310.33535 -11.652256 215843.06 222383.1 215848.73 310.18124 3904.4053 -310.33535 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17738 ave 17738 max 17738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17738 Ave neighs/atom = 886.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.456546e-06 -5.9694441e-06 -6.4581491e-06) to (7.9390002 7.9370135 7.937014) with tilt (-4.9519843e-11 9.5845582e-08 4.8133106e-11) triclinic box = (-6.456546e-06 -5.9709379e-06 -6.4581491e-06) to (7.9390002 7.9389997 7.937014) with tilt (-4.9519843e-11 9.5845582e-08 4.8133106e-11) triclinic box = (-6.456546e-06 -5.9709379e-06 -6.4597652e-06) to (7.9390002 7.9389997 7.9390002) with tilt (-4.9519843e-11 9.5845582e-08 4.8133106e-11) triclinic box = (-6.456546e-06 -5.9709379e-06 -6.4597652e-06) to (7.9390002 7.9389997 7.9390002) with tilt (-4.9532235e-11 9.5845582e-08 4.8133106e-11) triclinic box = (-6.456546e-06 -5.9709379e-06 -6.4597652e-06) to (7.9390002 7.9389997 7.9390002) with tilt (-4.9532235e-11 9.5869568e-08 4.8133106e-11) triclinic box = (-6.456546e-06 -5.9709379e-06 -6.4597652e-06) to (7.9390002 7.9389997 7.9390002) with tilt (-4.9532235e-11 9.5869568e-08 4.8145151e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17976158 estimated absolute RMS force accuracy = 1.5311382e-05 estimated relative force accuracy = 1.0633167e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.016722147 -11.651437 215211.57 221894.73 215217.25 176.53316 3978.6517 -176.6564 -11.651437 215211.57 221894.73 215217.25 176.53316 3978.6517 -176.6564 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17730 Ave neighs/atom = 886.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4581613e-06 -5.9709379e-06 -6.4597652e-06) to (7.9409864 7.9389997 7.9390002) with tilt (-4.9532235e-11 9.5869568e-08 4.8145151e-11) triclinic box = (-6.4581613e-06 -5.9724318e-06 -6.4597652e-06) to (7.9409864 7.940986 7.9390002) with tilt (-4.9532235e-11 9.5869568e-08 4.8145151e-11) triclinic box = (-6.4581613e-06 -5.9724318e-06 -6.4613814e-06) to (7.9409864 7.940986 7.9409864) with tilt (-4.9532235e-11 9.5869568e-08 4.8145151e-11) triclinic box = (-6.4581613e-06 -5.9724318e-06 -6.4613814e-06) to (7.9409864 7.940986 7.9409864) with tilt (-4.9544628e-11 9.5869568e-08 4.8145151e-11) triclinic box = (-6.4581613e-06 -5.9724318e-06 -6.4613814e-06) to (7.9409864 7.940986 7.9409864) with tilt (-4.9544628e-11 9.5893553e-08 4.8145151e-11) triclinic box = (-6.4581613e-06 -5.9724318e-06 -6.4613814e-06) to (7.9409864 7.940986 7.9409864) with tilt (-4.9544628e-11 9.5893553e-08 4.8157197e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975897 estimated absolute RMS force accuracy = 1.5310719e-05 estimated relative force accuracy = 1.0632706e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.010953816 -11.650634 214580.65 221406.89 214586.28 42.928105 4052.9167 -43.019913 -11.650634 214580.65 221406.89 214586.28 42.928105 4052.9167 -43.019913 Loop time of 3.2e-07 on 1 procs for 0 steps with 20 atoms 312.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17722 ave 17722 max 17722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17722 Ave neighs/atom = 886.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4597767e-06 -5.9724318e-06 -6.4613814e-06) to (7.9429727 7.940986 7.9409864) with tilt (-4.9544628e-11 9.5893553e-08 4.8157197e-11) triclinic box = (-6.4597767e-06 -5.9739256e-06 -6.4613814e-06) to (7.9429727 7.9429722 7.9409864) with tilt (-4.9544628e-11 9.5893553e-08 4.8157197e-11) triclinic box = (-6.4597767e-06 -5.9739256e-06 -6.4629975e-06) to (7.9429727 7.9429722 7.9429727) with tilt (-4.9544628e-11 9.5893553e-08 4.8157197e-11) triclinic box = (-6.4597767e-06 -5.9739256e-06 -6.4629975e-06) to (7.9429727 7.9429722 7.9429727) with tilt (-4.955702e-11 9.5893553e-08 4.8157197e-11) triclinic box = (-6.4597767e-06 -5.9739256e-06 -6.4629975e-06) to (7.9429727 7.9429722 7.9429727) with tilt (-4.955702e-11 9.5917539e-08 4.8157197e-11) triclinic box = (-6.4597767e-06 -5.9739256e-06 -6.4629975e-06) to (7.9429727 7.9429722 7.9429727) with tilt (-4.955702e-11 9.5917539e-08 4.8169242e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975636 estimated absolute RMS force accuracy = 1.5310056e-05 estimated relative force accuracy = 1.0632246e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.0052082715 -11.649818 213950.43 220919.2 213956 -89.741606 4126.8197 89.659995 -11.649818 213950.43 220919.2 213956 -89.741606 4126.8197 89.659995 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 885.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.461392e-06 -5.9739256e-06 -6.4629975e-06) to (7.9449589 7.9429722 7.9429727) with tilt (-4.955702e-11 9.5917539e-08 4.8169242e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4629975e-06) to (7.9449589 7.9449584 7.9429727) with tilt (-4.955702e-11 9.5917539e-08 4.8169242e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.955702e-11 9.5917539e-08 4.8169242e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5917539e-08 4.8169242e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8169242e-11) triclinic box = (-6.461392e-06 -5.9754195e-06 -6.4646137e-06) to (7.9449589 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975375 estimated absolute RMS force accuracy = 1.5309394e-05 estimated relative force accuracy = 1.0631786e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.0027221939 -11.648999 213322.37 220433.16 213327.99 -221.96556 4200.731 221.90902 -11.648999 213322.37 220433.16 213327.99 -221.96556 4200.731 221.90902 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17706 ave 17706 max 17706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17706 Ave neighs/atom = 885.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4630074e-06 -5.9754195e-06 -6.4646137e-06) to (7.9469452 7.9449584 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.4630074e-06 -5.9769133e-06 -6.4646137e-06) to (7.9469452 7.9469447 7.9449589) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.4630074e-06 -5.9769133e-06 -6.4662298e-06) to (7.9469452 7.9469447 7.9469452) with tilt (-4.9569412e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.4630074e-06 -5.9769133e-06 -6.4662298e-06) to (7.9469452 7.9469447 7.9469452) with tilt (-4.9581805e-11 9.5941524e-08 4.8181287e-11) triclinic box = (-6.4630074e-06 -5.9769133e-06 -6.4662298e-06) to (7.9469452 7.9469447 7.9469452) with tilt (-4.9581805e-11 9.5965509e-08 4.8181287e-11) triclinic box = (-6.4630074e-06 -5.9769133e-06 -6.4662298e-06) to (7.9469452 7.9469447 7.9469452) with tilt (-4.9581805e-11 9.5965509e-08 4.8193333e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975115 estimated absolute RMS force accuracy = 1.5308733e-05 estimated relative force accuracy = 1.0631326e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.0079767827 -11.648183 212696.4 219948.89 212701.97 -354.64387 4274.0206 354.61351 -11.648183 212696.4 219948.89 212701.97 -354.64387 4274.0206 354.61351 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17686 Ave neighs/atom = 884.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4646227e-06 -5.9769133e-06 -6.4662298e-06) to (7.9489314 7.9469447 7.9469452) with tilt (-4.9581805e-11 9.5965509e-08 4.8193333e-11) triclinic box = (-6.4646227e-06 -5.9784072e-06 -6.4662298e-06) to (7.9489314 7.9489309 7.9469452) with tilt (-4.9581805e-11 9.5965509e-08 4.8193333e-11) triclinic box = (-6.4646227e-06 -5.9784072e-06 -6.467846e-06) to (7.9489314 7.9489309 7.9489314) with tilt (-4.9581805e-11 9.5965509e-08 4.8193333e-11) triclinic box = (-6.4646227e-06 -5.9784072e-06 -6.467846e-06) to (7.9489314 7.9489309 7.9489314) with tilt (-4.9594197e-11 9.5965509e-08 4.8193333e-11) triclinic box = (-6.4646227e-06 -5.9784072e-06 -6.467846e-06) to (7.9489314 7.9489309 7.9489314) with tilt (-4.9594197e-11 9.5989495e-08 4.8193333e-11) triclinic box = (-6.4646227e-06 -5.9784072e-06 -6.467846e-06) to (7.9489314 7.9489309 7.9489314) with tilt (-4.9594197e-11 9.5989495e-08 4.8205378e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17974854 estimated absolute RMS force accuracy = 1.5308072e-05 estimated relative force accuracy = 1.0630868e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.013682628 -11.647364 212071.09 219464.66 212076.64 -486.48196 4347.1728 486.46372 -11.647364 212071.09 219464.66 212076.64 -486.48196 4347.1728 486.46372 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17674 ave 17674 max 17674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17674 Ave neighs/atom = 883.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4662381e-06 -5.9784072e-06 -6.467846e-06) to (7.9509176 7.9489309 7.9489314) with tilt (-4.9594197e-11 9.5989495e-08 4.8205378e-11) triclinic box = (-6.4662381e-06 -5.979901e-06 -6.467846e-06) to (7.9509176 7.9509171 7.9489314) with tilt (-4.9594197e-11 9.5989495e-08 4.8205378e-11) triclinic box = (-6.4662381e-06 -5.979901e-06 -6.4694621e-06) to (7.9509176 7.9509171 7.9509176) with tilt (-4.9594197e-11 9.5989495e-08 4.8205378e-11) triclinic box = (-6.4662381e-06 -5.979901e-06 -6.4694621e-06) to (7.9509176 7.9509171 7.9509176) with tilt (-4.9606589e-11 9.5989495e-08 4.8205378e-11) triclinic box = (-6.4662381e-06 -5.979901e-06 -6.4694621e-06) to (7.9509176 7.9509171 7.9509176) with tilt (-4.9606589e-11 9.601348e-08 4.8205378e-11) triclinic box = (-6.4662381e-06 -5.979901e-06 -6.4694621e-06) to (7.9509176 7.9509171 7.9509176) with tilt (-4.9606589e-11 9.601348e-08 4.8217423e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17974593 estimated absolute RMS force accuracy = 1.5307412e-05 estimated relative force accuracy = 1.0630409e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.019373535 -11.646532 211448.04 218982.3 211453.61 -617.90752 4420.3441 617.89828 -11.646532 211448.04 218982.3 211453.61 -617.90752 4420.3441 617.89828 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17658 ave 17658 max 17658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17658 Ave neighs/atom = 882.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4678534e-06 -5.979901e-06 -6.4694621e-06) to (7.9529039 7.9509171 7.9509176) with tilt (-4.9606589e-11 9.601348e-08 4.8217423e-11) triclinic box = (-6.4678534e-06 -5.9813949e-06 -6.4694621e-06) to (7.9529039 7.9529034 7.9509176) with tilt (-4.9606589e-11 9.601348e-08 4.8217423e-11) triclinic box = (-6.4678534e-06 -5.9813949e-06 -6.4710783e-06) to (7.9529039 7.9529034 7.9529039) with tilt (-4.9606589e-11 9.601348e-08 4.8217423e-11) triclinic box = (-6.4678534e-06 -5.9813949e-06 -6.4710783e-06) to (7.9529039 7.9529034 7.9529039) with tilt (-4.9618982e-11 9.601348e-08 4.8217423e-11) triclinic box = (-6.4678534e-06 -5.9813949e-06 -6.4710783e-06) to (7.9529039 7.9529034 7.9529039) with tilt (-4.9618982e-11 9.6037465e-08 4.8217423e-11) triclinic box = (-6.4678534e-06 -5.9813949e-06 -6.4710783e-06) to (7.9529039 7.9529034 7.9529039) with tilt (-4.9618982e-11 9.6037465e-08 4.8229468e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17974333 estimated absolute RMS force accuracy = 1.5306752e-05 estimated relative force accuracy = 1.0629951e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.025051225 -11.645712 210825.37 218500.32 210830.89 -749.16221 4493.7592 749.21312 -11.645712 210825.37 218500.32 210830.89 -749.16221 4493.7592 749.21312 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 881.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4694688e-06 -5.9813949e-06 -6.4710783e-06) to (7.9548901 7.9529034 7.9529039) with tilt (-4.9618982e-11 9.6037465e-08 4.8229468e-11) triclinic box = (-6.4694688e-06 -5.9828888e-06 -6.4710783e-06) to (7.9548901 7.9548896 7.9529039) with tilt (-4.9618982e-11 9.6037465e-08 4.8229468e-11) triclinic box = (-6.4694688e-06 -5.9828888e-06 -6.4726945e-06) to (7.9548901 7.9548896 7.9548901) with tilt (-4.9618982e-11 9.6037465e-08 4.8229468e-11) triclinic box = (-6.4694688e-06 -5.9828888e-06 -6.4726945e-06) to (7.9548901 7.9548896 7.9548901) with tilt (-4.9631374e-11 9.6037465e-08 4.8229468e-11) triclinic box = (-6.4694688e-06 -5.9828888e-06 -6.4726945e-06) to (7.9548901 7.9548896 7.9548901) with tilt (-4.9631374e-11 9.6061451e-08 4.8229468e-11) triclinic box = (-6.4694688e-06 -5.9828888e-06 -6.4726945e-06) to (7.9548901 7.9548896 7.9548901) with tilt (-4.9631374e-11 9.6061451e-08 4.8241514e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17974072 estimated absolute RMS force accuracy = 1.5306093e-05 estimated relative force accuracy = 1.0629493e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.030709759 -11.644882 210205.15 218020.28 210210.66 -880.07891 4566.2477 880.14148 -11.644882 210205.15 218020.28 210210.66 -880.07891 4566.2477 880.14148 Loop time of 3.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17630 Ave neighs/atom = 881.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4710841e-06 -5.9828888e-06 -6.4726945e-06) to (7.9568764 7.9548896 7.9548901) with tilt (-4.9631374e-11 9.6061451e-08 4.8241514e-11) triclinic box = (-6.4710841e-06 -5.9843826e-06 -6.4726945e-06) to (7.9568764 7.9568759 7.9548901) with tilt (-4.9631374e-11 9.6061451e-08 4.8241514e-11) triclinic box = (-6.4710841e-06 -5.9843826e-06 -6.4743106e-06) to (7.9568764 7.9568759 7.9568764) with tilt (-4.9631374e-11 9.6061451e-08 4.8241514e-11) triclinic box = (-6.4710841e-06 -5.9843826e-06 -6.4743106e-06) to (7.9568764 7.9568759 7.9568764) with tilt (-4.9643766e-11 9.6061451e-08 4.8241514e-11) triclinic box = (-6.4710841e-06 -5.9843826e-06 -6.4743106e-06) to (7.9568764 7.9568759 7.9568764) with tilt (-4.9643766e-11 9.6085436e-08 4.8241514e-11) triclinic box = (-6.4710841e-06 -5.9843826e-06 -6.4743106e-06) to (7.9568764 7.9568759 7.9568764) with tilt (-4.9643766e-11 9.6085436e-08 4.8253559e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17973812 estimated absolute RMS force accuracy = 1.5305435e-05 estimated relative force accuracy = 1.0629036e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.03635625 -11.644054 209585.8 217540.36 209591.44 -1010.2441 4638.5774 1010.1805 -11.644054 209585.8 217540.36 209591.44 -1010.2441 4638.5774 1010.1805 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17622 Ave neighs/atom = 881.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4726995e-06 -5.9843826e-06 -6.4743106e-06) to (7.9588626 7.9568759 7.9568764) with tilt (-4.9643766e-11 9.6085436e-08 4.8253559e-11) triclinic box = (-6.4726995e-06 -5.9858765e-06 -6.4743106e-06) to (7.9588626 7.9588621 7.9568764) with tilt (-4.9643766e-11 9.6085436e-08 4.8253559e-11) triclinic box = (-6.4726995e-06 -5.9858765e-06 -6.4759268e-06) to (7.9588626 7.9588621 7.9588626) with tilt (-4.9643766e-11 9.6085436e-08 4.8253559e-11) triclinic box = (-6.4726995e-06 -5.9858765e-06 -6.4759268e-06) to (7.9588626 7.9588621 7.9588626) with tilt (-4.9656159e-11 9.6085436e-08 4.8253559e-11) triclinic box = (-6.4726995e-06 -5.9858765e-06 -6.4759268e-06) to (7.9588626 7.9588621 7.9588626) with tilt (-4.9656159e-11 9.6109422e-08 4.8253559e-11) triclinic box = (-6.4726995e-06 -5.9858765e-06 -6.4759268e-06) to (7.9588626 7.9588621 7.9588626) with tilt (-4.9656159e-11 9.6109422e-08 4.8265604e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17973551 estimated absolute RMS force accuracy = 1.5304777e-05 estimated relative force accuracy = 1.062858e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.04198854 -11.643217 208968.59 217062.36 208974.07 -1140.3161 4710.9055 1140.4226 -11.643217 208968.59 217062.36 208974.07 -1140.3161 4710.9055 1140.4226 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17612 ave 17612 max 17612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17612 Ave neighs/atom = 880.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4743148e-06 -5.9858765e-06 -6.4759268e-06) to (7.9608488 7.9588621 7.9588626) with tilt (-4.9656159e-11 9.6109422e-08 4.8265604e-11) triclinic box = (-6.4743148e-06 -5.9873703e-06 -6.4759268e-06) to (7.9608488 7.9608483 7.9588626) with tilt (-4.9656159e-11 9.6109422e-08 4.8265604e-11) triclinic box = (-6.4743148e-06 -5.9873703e-06 -6.4775429e-06) to (7.9608488 7.9608483 7.9608488) with tilt (-4.9656159e-11 9.6109422e-08 4.8265604e-11) triclinic box = (-6.4743148e-06 -5.9873703e-06 -6.4775429e-06) to (7.9608488 7.9608483 7.9608488) with tilt (-4.9668551e-11 9.6109422e-08 4.8265604e-11) triclinic box = (-6.4743148e-06 -5.9873703e-06 -6.4775429e-06) to (7.9608488 7.9608483 7.9608488) with tilt (-4.9668551e-11 9.6133407e-08 4.8265604e-11) triclinic box = (-6.4743148e-06 -5.9873703e-06 -6.4775429e-06) to (7.9608488 7.9608483 7.9608488) with tilt (-4.9668551e-11 9.6133407e-08 4.827765e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17973291 estimated absolute RMS force accuracy = 1.530412e-05 estimated relative force accuracy = 1.0628123e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.047604613 -11.642383 208352.4 216584.65 208357.88 -1269.888 4782.7966 1270.0166 -11.642383 208352.4 216584.65 208357.88 -1269.888 4782.7966 1270.0166 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17598 ave 17598 max 17598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17598 Ave neighs/atom = 879.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4759302e-06 -5.9873703e-06 -6.4775429e-06) to (7.9628351 7.9608483 7.9608488) with tilt (-4.9668551e-11 9.6133407e-08 4.827765e-11) triclinic box = (-6.4759302e-06 -5.9888642e-06 -6.4775429e-06) to (7.9628351 7.9628346 7.9608488) with tilt (-4.9668551e-11 9.6133407e-08 4.827765e-11) triclinic box = (-6.4759302e-06 -5.9888642e-06 -6.4791591e-06) to (7.9628351 7.9628346 7.9628351) with tilt (-4.9668551e-11 9.6133407e-08 4.827765e-11) triclinic box = (-6.4759302e-06 -5.9888642e-06 -6.4791591e-06) to (7.9628351 7.9628346 7.9628351) with tilt (-4.9680944e-11 9.6133407e-08 4.827765e-11) triclinic box = (-6.4759302e-06 -5.9888642e-06 -6.4791591e-06) to (7.9628351 7.9628346 7.9628351) with tilt (-4.9680944e-11 9.6157392e-08 4.827765e-11) triclinic box = (-6.4759302e-06 -5.9888642e-06 -6.4791591e-06) to (7.9628351 7.9628346 7.9628351) with tilt (-4.9680944e-11 9.6157392e-08 4.8289695e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17973031 estimated absolute RMS force accuracy = 1.5303464e-05 estimated relative force accuracy = 1.0627667e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.053202579 -11.641544 207737.86 216108.89 207743.26 -1399.1845 4854.8814 1399.3007 -11.641544 207737.86 216108.89 207743.26 -1399.1845 4854.8814 1399.3007 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17574 ave 17574 max 17574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17574 Ave neighs/atom = 878.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4775455e-06 -5.9888642e-06 -6.4791591e-06) to (7.9648213 7.9628346 7.9628351) with tilt (-4.9680944e-11 9.6157392e-08 4.8289695e-11) triclinic box = (-6.4775455e-06 -5.990358e-06 -6.4791591e-06) to (7.9648213 7.9648208 7.9628351) with tilt (-4.9680944e-11 9.6157392e-08 4.8289695e-11) triclinic box = (-6.4775455e-06 -5.990358e-06 -6.4807752e-06) to (7.9648213 7.9648208 7.9648213) with tilt (-4.9680944e-11 9.6157392e-08 4.8289695e-11) triclinic box = (-6.4775455e-06 -5.990358e-06 -6.4807752e-06) to (7.9648213 7.9648208 7.9648213) with tilt (-4.9693336e-11 9.6157392e-08 4.8289695e-11) triclinic box = (-6.4775455e-06 -5.990358e-06 -6.4807752e-06) to (7.9648213 7.9648208 7.9648213) with tilt (-4.9693336e-11 9.6181378e-08 4.8289695e-11) triclinic box = (-6.4775455e-06 -5.990358e-06 -6.4807752e-06) to (7.9648213 7.9648208 7.9648213) with tilt (-4.9693336e-11 9.6181378e-08 4.830174e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17972771 estimated absolute RMS force accuracy = 1.5302808e-05 estimated relative force accuracy = 1.0627212e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.058788626 -11.640705 207124.34 215633.16 207129.77 -1527.8622 4926.439 1528.0387 -11.640705 207124.34 215633.16 207129.77 -1527.8622 4926.439 1528.0387 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 878.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4791609e-06 -5.990358e-06 -6.4807752e-06) to (7.9668076 7.9648208 7.9648213) with tilt (-4.9693336e-11 9.6181378e-08 4.830174e-11) triclinic box = (-6.4791609e-06 -5.9918519e-06 -6.4807752e-06) to (7.9668076 7.9668071 7.9648213) with tilt (-4.9693336e-11 9.6181378e-08 4.830174e-11) triclinic box = (-6.4791609e-06 -5.9918519e-06 -6.4823914e-06) to (7.9668076 7.9668071 7.9668076) with tilt (-4.9693336e-11 9.6181378e-08 4.830174e-11) triclinic box = (-6.4791609e-06 -5.9918519e-06 -6.4823914e-06) to (7.9668076 7.9668071 7.9668076) with tilt (-4.9705728e-11 9.6181378e-08 4.830174e-11) triclinic box = (-6.4791609e-06 -5.9918519e-06 -6.4823914e-06) to (7.9668076 7.9668071 7.9668076) with tilt (-4.9705728e-11 9.6205363e-08 4.830174e-11) triclinic box = (-6.4791609e-06 -5.9918519e-06 -6.4823914e-06) to (7.9668076 7.9668071 7.9668076) with tilt (-4.9705728e-11 9.6205363e-08 4.8313786e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17972511 estimated absolute RMS force accuracy = 1.5302153e-05 estimated relative force accuracy = 1.0626757e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.064360942 -11.639861 206512.6 215159.3 206518.01 -1656.7678 4997.6871 1656.9481 -11.639861 206512.6 215159.3 206518.01 -1656.7678 4997.6871 1656.9481 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 878.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4807762e-06 -5.9918519e-06 -6.4823914e-06) to (7.9687938 7.9668071 7.9668076) with tilt (-4.9705728e-11 9.6205363e-08 4.8313786e-11) triclinic box = (-6.4807762e-06 -5.9933457e-06 -6.4823914e-06) to (7.9687938 7.9687933 7.9668076) with tilt (-4.9705728e-11 9.6205363e-08 4.8313786e-11) triclinic box = (-6.4807762e-06 -5.9933457e-06 -6.4840075e-06) to (7.9687938 7.9687933 7.9687938) with tilt (-4.9705728e-11 9.6205363e-08 4.8313786e-11) triclinic box = (-6.4807762e-06 -5.9933457e-06 -6.4840075e-06) to (7.9687938 7.9687933 7.9687938) with tilt (-4.9718121e-11 9.6205363e-08 4.8313786e-11) triclinic box = (-6.4807762e-06 -5.9933457e-06 -6.4840075e-06) to (7.9687938 7.9687933 7.9687938) with tilt (-4.9718121e-11 9.6229348e-08 4.8313786e-11) triclinic box = (-6.4807762e-06 -5.9933457e-06 -6.4840075e-06) to (7.9687938 7.9687933 7.9687938) with tilt (-4.9718121e-11 9.6229348e-08 4.8325831e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1797225 estimated absolute RMS force accuracy = 1.5301499e-05 estimated relative force accuracy = 1.0626303e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.069915629 -11.63902 205901.85 214685.6 205907.23 -1784.8472 5068.8171 1785.0431 -11.63902 205901.85 214685.6 205907.23 -1784.8472 5068.8171 1785.0431 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17562 ave 17562 max 17562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17562 Ave neighs/atom = 878.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4823916e-06 -5.9933457e-06 -6.4840075e-06) to (7.97078 7.9687933 7.9687938) with tilt (-4.9718121e-11 9.6229348e-08 4.8325831e-11) triclinic box = (-6.4823916e-06 -5.9948396e-06 -6.4840075e-06) to (7.97078 7.9707795 7.9687938) with tilt (-4.9718121e-11 9.6229348e-08 4.8325831e-11) triclinic box = (-6.4823916e-06 -5.9948396e-06 -6.4856237e-06) to (7.97078 7.9707795 7.97078) with tilt (-4.9718121e-11 9.6229348e-08 4.8325831e-11) triclinic box = (-6.4823916e-06 -5.9948396e-06 -6.4856237e-06) to (7.97078 7.9707795 7.97078) with tilt (-4.9730513e-11 9.6229348e-08 4.8325831e-11) triclinic box = (-6.4823916e-06 -5.9948396e-06 -6.4856237e-06) to (7.97078 7.9707795 7.97078) with tilt (-4.9730513e-11 9.6253334e-08 4.8325831e-11) triclinic box = (-6.4823916e-06 -5.9948396e-06 -6.4856237e-06) to (7.97078 7.9707795 7.97078) with tilt (-4.9730513e-11 9.6253334e-08 4.8337876e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1797199 estimated absolute RMS force accuracy = 1.5300845e-05 estimated relative force accuracy = 1.0625849e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.075460482 -11.638171 205293.16 214213.44 205298.51 -1912.5833 5139.514 1912.8266 -11.638171 205293.16 214213.44 205298.51 -1912.5833 5139.514 1912.8266 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17542 ave 17542 max 17542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17542 Ave neighs/atom = 877.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4840069e-06 -5.9948396e-06 -6.4856237e-06) to (7.9727663 7.9707795 7.97078) with tilt (-4.9730513e-11 9.6253334e-08 4.8337876e-11) triclinic box = (-6.4840069e-06 -5.9963334e-06 -6.4856237e-06) to (7.9727663 7.9727658 7.97078) with tilt (-4.9730513e-11 9.6253334e-08 4.8337876e-11) triclinic box = (-6.4840069e-06 -5.9963334e-06 -6.4872398e-06) to (7.9727663 7.9727658 7.9727663) with tilt (-4.9730513e-11 9.6253334e-08 4.8337876e-11) triclinic box = (-6.4840069e-06 -5.9963334e-06 -6.4872398e-06) to (7.9727663 7.9727658 7.9727663) with tilt (-4.9742905e-11 9.6253334e-08 4.8337876e-11) triclinic box = (-6.4840069e-06 -5.9963334e-06 -6.4872398e-06) to (7.9727663 7.9727658 7.9727663) with tilt (-4.9742905e-11 9.6277319e-08 4.8337876e-11) triclinic box = (-6.4840069e-06 -5.9963334e-06 -6.4872398e-06) to (7.9727663 7.9727658 7.9727663) with tilt (-4.9742905e-11 9.6277319e-08 4.8349922e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1797173 estimated absolute RMS force accuracy = 1.5300191e-05 estimated relative force accuracy = 1.0625395e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.080985083 -11.637328 204685.05 213741.44 204690.44 -2040.1322 5210.4303 2040.3722 -11.637328 204685.05 213741.44 204690.44 -2040.1322 5210.4303 2040.3722 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17534 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17534 Ave neighs/atom = 876.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4856223e-06 -5.9963334e-06 -6.4872398e-06) to (7.9747525 7.9727658 7.9727663) with tilt (-4.9742905e-11 9.6277319e-08 4.8349922e-11) triclinic box = (-6.4856223e-06 -5.9978273e-06 -6.4872398e-06) to (7.9747525 7.974752 7.9727663) with tilt (-4.9742905e-11 9.6277319e-08 4.8349922e-11) triclinic box = (-6.4856223e-06 -5.9978273e-06 -6.488856e-06) to (7.9747525 7.974752 7.9747525) with tilt (-4.9742905e-11 9.6277319e-08 4.8349922e-11) triclinic box = (-6.4856223e-06 -5.9978273e-06 -6.488856e-06) to (7.9747525 7.974752 7.9747525) with tilt (-4.9755298e-11 9.6277319e-08 4.8349922e-11) triclinic box = (-6.4856223e-06 -5.9978273e-06 -6.488856e-06) to (7.9747525 7.974752 7.9747525) with tilt (-4.9755298e-11 9.6301305e-08 4.8349922e-11) triclinic box = (-6.4856223e-06 -5.9978273e-06 -6.488856e-06) to (7.9747525 7.974752 7.9747525) with tilt (-4.9755298e-11 9.6301305e-08 4.8361967e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17971471 estimated absolute RMS force accuracy = 1.5299539e-05 estimated relative force accuracy = 1.0624942e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.086494929 -11.636474 204079.19 213271.27 204084.51 -2167.0745 5281.2246 2167.338 -11.636474 204079.19 213271.27 204084.51 -2167.0745 5281.2246 2167.338 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17526 ave 17526 max 17526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17526 Ave neighs/atom = 876.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4872376e-06 -5.9978273e-06 -6.488856e-06) to (7.9767388 7.974752 7.9747525) with tilt (-4.9755298e-11 9.6301305e-08 4.8361967e-11) triclinic box = (-6.4872376e-06 -5.9993212e-06 -6.488856e-06) to (7.9767388 7.9767383 7.9747525) with tilt (-4.9755298e-11 9.6301305e-08 4.8361967e-11) triclinic box = (-6.4872376e-06 -5.9993212e-06 -6.4904721e-06) to (7.9767388 7.9767383 7.9767388) with tilt (-4.9755298e-11 9.6301305e-08 4.8361967e-11) triclinic box = (-6.4872376e-06 -5.9993212e-06 -6.4904721e-06) to (7.9767388 7.9767383 7.9767388) with tilt (-4.976769e-11 9.6301305e-08 4.8361967e-11) triclinic box = (-6.4872376e-06 -5.9993212e-06 -6.4904721e-06) to (7.9767388 7.9767383 7.9767388) with tilt (-4.976769e-11 9.632529e-08 4.8361967e-11) triclinic box = (-6.4872376e-06 -5.9993212e-06 -6.4904721e-06) to (7.9767388 7.9767383 7.9767388) with tilt (-4.976769e-11 9.632529e-08 4.8374012e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17971211 estimated absolute RMS force accuracy = 1.5298887e-05 estimated relative force accuracy = 1.0624489e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.091990092 -11.635621 203474.33 212801.63 203479.65 -2293.8053 5351.6536 2294.1025 -11.635621 203474.33 212801.63 203479.65 -2293.8053 5351.6536 2294.1025 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 876.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.488853e-06 -5.9993212e-06 -6.4904721e-06) to (7.978725 7.9767383 7.9767388) with tilt (-4.976769e-11 9.632529e-08 4.8374012e-11) triclinic box = (-6.488853e-06 -6.000815e-06 -6.4904721e-06) to (7.978725 7.9787245 7.9767388) with tilt (-4.976769e-11 9.632529e-08 4.8374012e-11) triclinic box = (-6.488853e-06 -6.000815e-06 -6.4920883e-06) to (7.978725 7.9787245 7.978725) with tilt (-4.976769e-11 9.632529e-08 4.8374012e-11) triclinic box = (-6.488853e-06 -6.000815e-06 -6.4920883e-06) to (7.978725 7.9787245 7.978725) with tilt (-4.9780082e-11 9.632529e-08 4.8374012e-11) triclinic box = (-6.488853e-06 -6.000815e-06 -6.4920883e-06) to (7.978725 7.9787245 7.978725) with tilt (-4.9780082e-11 9.6349275e-08 4.8374012e-11) triclinic box = (-6.488853e-06 -6.000815e-06 -6.4920883e-06) to (7.978725 7.9787245 7.978725) with tilt (-4.9780082e-11 9.6349275e-08 4.8386058e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970951 estimated absolute RMS force accuracy = 1.5298236e-05 estimated relative force accuracy = 1.0624037e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.097472515 -11.634764 202870.93 212333.19 202876.21 -2420.1255 5421.6864 2420.4471 -11.634764 202870.93 212333.19 202876.21 -2420.1255 5421.6864 2420.4471 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17502 ave 17502 max 17502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17502 Ave neighs/atom = 875.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4904683e-06 -6.000815e-06 -6.4920883e-06) to (7.9807112 7.9787245 7.978725) with tilt (-4.9780082e-11 9.6349275e-08 4.8386058e-11) triclinic box = (-6.4904683e-06 -6.0023089e-06 -6.4920883e-06) to (7.9807112 7.9807107 7.978725) with tilt (-4.9780082e-11 9.6349275e-08 4.8386058e-11) triclinic box = (-6.4904683e-06 -6.0023089e-06 -6.4937044e-06) to (7.9807112 7.9807107 7.9807112) with tilt (-4.9780082e-11 9.6349275e-08 4.8386058e-11) triclinic box = (-6.4904683e-06 -6.0023089e-06 -6.4937044e-06) to (7.9807112 7.9807107 7.9807112) with tilt (-4.9792475e-11 9.6349275e-08 4.8386058e-11) triclinic box = (-6.4904683e-06 -6.0023089e-06 -6.4937044e-06) to (7.9807112 7.9807107 7.9807112) with tilt (-4.9792475e-11 9.6373261e-08 4.8386058e-11) triclinic box = (-6.4904683e-06 -6.0023089e-06 -6.4937044e-06) to (7.9807112 7.9807107 7.9807112) with tilt (-4.9792475e-11 9.6373261e-08 4.8398103e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970691 estimated absolute RMS force accuracy = 1.5297585e-05 estimated relative force accuracy = 1.0623585e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.10293997 -11.633913 202268.88 211865.35 202274.15 -2545.9845 5491.2957 2546.3098 -11.633913 202268.88 211865.35 202274.15 -2545.9845 5491.2957 2546.3098 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17486 ave 17486 max 17486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17486 Ave neighs/atom = 874.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.4920837e-06 -6.0023089e-06 -6.4937044e-06) to (7.9826975 7.9807107 7.9807112) with tilt (-4.9792475e-11 9.6373261e-08 4.8398103e-11) triclinic box = (-6.4920837e-06 -6.0038027e-06 -6.4937044e-06) to (7.9826975 7.982697 7.9807112) with tilt (-4.9792475e-11 9.6373261e-08 4.8398103e-11) triclinic box = (-6.4920837e-06 -6.0038027e-06 -6.4953206e-06) to (7.9826975 7.982697 7.9826975) with tilt (-4.9792475e-11 9.6373261e-08 4.8398103e-11) triclinic box = (-6.4920837e-06 -6.0038027e-06 -6.4953206e-06) to (7.9826975 7.982697 7.9826975) with tilt (-4.9804867e-11 9.6373261e-08 4.8398103e-11) triclinic box = (-6.4920837e-06 -6.0038027e-06 -6.4953206e-06) to (7.9826975 7.982697 7.9826975) with tilt (-4.9804867e-11 9.6397246e-08 4.8398103e-11) triclinic box = (-6.4920837e-06 -6.0038027e-06 -6.4953206e-06) to (7.9826975 7.982697 7.9826975) with tilt (-4.9804867e-11 9.6397246e-08 4.8410148e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970432 estimated absolute RMS force accuracy = 1.5296935e-05 estimated relative force accuracy = 1.0623133e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.10839029 -11.633041 201668.82 211399.36 201674.06 -2671.4465 5560.8321 2671.7943 -11.633041 201668.82 211399.36 201674.06 -2671.4465 5560.8321 2671.7943 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17478 ave 17478 max 17478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17478 Ave neighs/atom = 873.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.493699e-06 -6.0038027e-06 -6.4953206e-06) to (7.9846837 7.982697 7.9826975) with tilt (-4.9804867e-11 9.6397246e-08 4.8410148e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4953206e-06) to (7.9846837 7.9846832 7.9826975) with tilt (-4.9804867e-11 9.6397246e-08 4.8410148e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9804867e-11 9.6397246e-08 4.8410148e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6397246e-08 4.8410148e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6421232e-08 4.8410148e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6421232e-08 4.8422194e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970172 estimated absolute RMS force accuracy = 1.5296285e-05 estimated relative force accuracy = 1.0622682e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0.11382913 -11.632188 201069.17 210933.72 201074.4 -2796.7259 5630.3182 2797.1159 -11.632188 201069.17 210933.72 201074.4 -2796.7259 5630.3182 2797.1159 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17478 ave 17478 max 17478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17478 Ave neighs/atom = 873.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 204359.09706194754108 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6421232e-08 4.8422194e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6421232e-08 4.8422194e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6421232e-08 4.8422194e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6421232e-08 4.8422194e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6421232e-08 4.8422194e-11) triclinic box = (-6.493699e-06 -6.0052966e-06 -6.4969368e-06) to (7.9846837 7.9846832 7.9846837) with tilt (-4.9817259e-11 9.6421232e-08 4.8422194e-11) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970172 estimated absolute RMS force accuracy = 1.5296285e-05 estimated relative force accuracy = 1.0622682e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 4320 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4320 0 -11.632188 201069.17 210933.72 201074.4 -2796.7259 5630.3182 2797.1159 -11.632188 201069.17 210933.72 201074.4 -2796.7259 5630.3182 2797.1159 4324 0 -11.632188 201069.09 210933.63 201074.32 -2796.7391 5630.325 2797.1261 -11.632188 201069.09 210933.63 201074.32 -2796.7391 5630.325 2797.1261 Loop time of 0.0400704 on 1 procs for 4 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6321878426727 -11.6321880592921 -11.6321880592921 Force two-norm initial, final = 112.51313 112.51309 Force max component initial, final = 67.01736 67.017334 Final line search alpha, max atom move = 1.1384211e-11 7.6293945e-10 Iterations, force evaluations = 4 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034416 | 0.034416 | 0.034416 | 0.0 | 85.89 Bond | 1.6377e-05 | 1.6377e-05 | 1.6377e-05 | 0.0 | 0.04 Kspace | 0.00029849 | 0.00029849 | 0.00029849 | 0.0 | 0.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022105 | 0.0022105 | 0.0022105 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1042e-05 | 1.1042e-05 | 1.1042e-05 | 0.0 | 0.03 Other | | 0.003118 | | | 7.78 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17478 ave 17478 max 17478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17478 Ave neighs/atom = 873.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970172 estimated absolute RMS force accuracy = 1.5296285e-05 estimated relative force accuracy = 1.0622682e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 4324 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4324 0.11382974 -11.632188 201067.95 210922.7 201073.29 -2793.3241 5631.3564 2793.863 -11.632188 201067.95 210922.7 201073.29 -2793.3241 5631.3564 2793.863 4399 0.0028656327 -11.632884 206686.47 216473.52 206689.17 -253.79767 4061.5178 253.78051 -11.632884 206686.47 216473.52 206689.17 -253.79767 4061.5178 253.78051 Loop time of 0.0435672 on 1 procs for 75 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6321880592923 -11.6328840864938 -11.6328836283901 Force two-norm initial, final = 0.51328231 0.0085466383 Force max component initial, final = 0.11382974 0.0028656327 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 75 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04035 | 0.04035 | 0.04035 | 0.0 | 92.62 Bond | 1.6852e-05 | 1.6852e-05 | 1.6852e-05 | 0.0 | 0.04 Kspace | 0.00032836 | 0.00032836 | 0.00032836 | 0.0 | 0.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026567 | 0.0026567 | 0.0026567 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002153 | | | 0.49 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17478 ave 17478 max 17478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17478 Ave neighs/atom = 873.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 99 =========================== Changing box ... triclinic box = (-6.5825722e-06 -6.1332251e-06 -6.6188914e-06) to (7.9447604 7.9846834 7.9846838) with tilt (-3.4382079e-09 1.0325227e-07 3.4374696e-09) triclinic box = (-6.5825722e-06 -6.102559e-06 -6.6188914e-06) to (7.9447604 7.9447599 7.9846838) with tilt (-3.4382079e-09 1.0325227e-07 3.4374696e-09) triclinic box = (-6.5825722e-06 -6.102559e-06 -6.585797e-06) to (7.9447604 7.9447599 7.9447604) with tilt (-3.4382079e-09 1.0325227e-07 3.4374696e-09) triclinic box = (-6.5825722e-06 -6.102559e-06 -6.585797e-06) to (7.9447604 7.9447599 7.9447604) with tilt (-3.4210169e-09 1.0325227e-07 3.4374696e-09) triclinic box = (-6.5825722e-06 -6.102559e-06 -6.585797e-06) to (7.9447604 7.9447599 7.9447604) with tilt (-3.4210169e-09 1.0273601e-07 3.4374696e-09) triclinic box = (-6.5825722e-06 -6.102559e-06 -6.585797e-06) to (7.9447604 7.9447599 7.9447604) with tilt (-3.4210169e-09 1.0273601e-07 3.4202822e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975401 estimated absolute RMS force accuracy = 1.530946e-05 estimated relative force accuracy = 1.0631832e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.11914811 -11.648435 219299.85 226077.09 219302.72 2456.1376 2490.8062 -2456.4077 -11.648435 219299.85 226077.09 219302.72 2456.1376 2490.8062 -2456.4077 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17694 ave 17694 max 17694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17694 Ave neighs/atom = 884.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5842261e-06 -6.102559e-06 -6.585797e-06) to (7.9467566 7.9447599 7.9447604) with tilt (-3.4210169e-09 1.0273601e-07 3.4202822e-09) triclinic box = (-6.5842261e-06 -6.1040923e-06 -6.585797e-06) to (7.9467566 7.9467561 7.9447604) with tilt (-3.4210169e-09 1.0273601e-07 3.4202822e-09) triclinic box = (-6.5842261e-06 -6.1040923e-06 -6.5874517e-06) to (7.9467566 7.9467561 7.9467566) with tilt (-3.4210169e-09 1.0273601e-07 3.4202822e-09) triclinic box = (-6.5842261e-06 -6.1040923e-06 -6.5874517e-06) to (7.9467566 7.9467561 7.9467566) with tilt (-3.4218764e-09 1.0273601e-07 3.4202822e-09) triclinic box = (-6.5842261e-06 -6.1040923e-06 -6.5874517e-06) to (7.9467566 7.9467561 7.9467566) with tilt (-3.4218764e-09 1.0276182e-07 3.4202822e-09) triclinic box = (-6.5842261e-06 -6.1040923e-06 -6.5874517e-06) to (7.9467566 7.9467561 7.9467566) with tilt (-3.4218764e-09 1.0276182e-07 3.4211416e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17975139 estimated absolute RMS force accuracy = 1.5308795e-05 estimated relative force accuracy = 1.063137e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.1131065 -11.647673 218655.02 225587.37 218657.88 2316.7394 2571.246 -2316.9841 -11.647673 218655.02 225587.37 218657.88 2316.7394 2571.246 -2316.9841 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17678 ave 17678 max 17678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17678 Ave neighs/atom = 883.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.58588e-06 -6.1040923e-06 -6.5874517e-06) to (7.9487528 7.9467561 7.9467566) with tilt (-3.4218764e-09 1.0276182e-07 3.4211416e-09) triclinic box = (-6.58588e-06 -6.1056256e-06 -6.5874517e-06) to (7.9487528 7.9487523 7.9467566) with tilt (-3.4218764e-09 1.0276182e-07 3.4211416e-09) triclinic box = (-6.58588e-06 -6.1056256e-06 -6.5891064e-06) to (7.9487528 7.9487523 7.9487528) with tilt (-3.4218764e-09 1.0276182e-07 3.4211416e-09) triclinic box = (-6.58588e-06 -6.1056256e-06 -6.5891064e-06) to (7.9487528 7.9487523 7.9487528) with tilt (-3.422736e-09 1.0276182e-07 3.4211416e-09) triclinic box = (-6.58588e-06 -6.1056256e-06 -6.5891064e-06) to (7.9487528 7.9487523 7.9487528) with tilt (-3.422736e-09 1.0278763e-07 3.4211416e-09) triclinic box = (-6.58588e-06 -6.1056256e-06 -6.5891064e-06) to (7.9487528 7.9487523 7.9487528) with tilt (-3.422736e-09 1.0278763e-07 3.422001e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17974877 estimated absolute RMS force accuracy = 1.5308131e-05 estimated relative force accuracy = 1.0630909e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.10707887 -11.646921 218011.54 225098.14 218014.37 2177.9061 2651.5903 -2178.1161 -11.646921 218011.54 225098.14 218014.37 2177.9061 2651.5903 -2178.1161 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17670 Ave neighs/atom = 883.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5875339e-06 -6.1056256e-06 -6.5891064e-06) to (7.9507489 7.9487523 7.9487528) with tilt (-3.422736e-09 1.0278763e-07 3.422001e-09) triclinic box = (-6.5875339e-06 -6.1071589e-06 -6.5891064e-06) to (7.9507489 7.9507484 7.9487528) with tilt (-3.422736e-09 1.0278763e-07 3.422001e-09) triclinic box = (-6.5875339e-06 -6.1071589e-06 -6.5907612e-06) to (7.9507489 7.9507484 7.9507489) with tilt (-3.422736e-09 1.0278763e-07 3.422001e-09) triclinic box = (-6.5875339e-06 -6.1071589e-06 -6.5907612e-06) to (7.9507489 7.9507484 7.9507489) with tilt (-3.4235955e-09 1.0278763e-07 3.422001e-09) triclinic box = (-6.5875339e-06 -6.1071589e-06 -6.5907612e-06) to (7.9507489 7.9507484 7.9507489) with tilt (-3.4235955e-09 1.0281345e-07 3.422001e-09) triclinic box = (-6.5875339e-06 -6.1071589e-06 -6.5907612e-06) to (7.9507489 7.9507484 7.9507489) with tilt (-3.4235955e-09 1.0281345e-07 3.4228603e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17974615 estimated absolute RMS force accuracy = 1.5307468e-05 estimated relative force accuracy = 1.0630448e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.10107306 -11.646163 217369.52 224610.35 217372.38 2039.43 2731.8465 -2039.6658 -11.646163 217369.52 224610.35 217372.38 2039.43 2731.8465 -2039.6658 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17650 ave 17650 max 17650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17650 Ave neighs/atom = 882.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5891878e-06 -6.1071589e-06 -6.5907612e-06) to (7.9527451 7.9507484 7.9507489) with tilt (-3.4235955e-09 1.0281345e-07 3.4228603e-09) triclinic box = (-6.5891878e-06 -6.1086922e-06 -6.5907612e-06) to (7.9527451 7.9527446 7.9507489) with tilt (-3.4235955e-09 1.0281345e-07 3.4228603e-09) triclinic box = (-6.5891878e-06 -6.1086922e-06 -6.5924159e-06) to (7.9527451 7.9527446 7.9527451) with tilt (-3.4235955e-09 1.0281345e-07 3.4228603e-09) triclinic box = (-6.5891878e-06 -6.1086922e-06 -6.5924159e-06) to (7.9527451 7.9527446 7.9527451) with tilt (-3.4244551e-09 1.0281345e-07 3.4228603e-09) triclinic box = (-6.5891878e-06 -6.1086922e-06 -6.5924159e-06) to (7.9527451 7.9527446 7.9527451) with tilt (-3.4244551e-09 1.0283926e-07 3.4228603e-09) triclinic box = (-6.5891878e-06 -6.1086922e-06 -6.5924159e-06) to (7.9527451 7.9527446 7.9527451) with tilt (-3.4244551e-09 1.0283926e-07 3.4237197e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17974354 estimated absolute RMS force accuracy = 1.5306805e-05 estimated relative force accuracy = 1.0629988e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.095078944 -11.645397 216729.87 224123.66 216732.7 1901.4991 2811.7002 -1901.7042 -11.645397 216729.87 224123.66 216732.7 1901.4991 2811.7002 -1901.7042 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17642 ave 17642 max 17642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17642 Ave neighs/atom = 882.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5908418e-06 -6.1086922e-06 -6.5924159e-06) to (7.9547413 7.9527446 7.9527451) with tilt (-3.4244551e-09 1.0283926e-07 3.4237197e-09) triclinic box = (-6.5908418e-06 -6.1102255e-06 -6.5924159e-06) to (7.9547413 7.9547408 7.9527451) with tilt (-3.4244551e-09 1.0283926e-07 3.4237197e-09) triclinic box = (-6.5908418e-06 -6.1102255e-06 -6.5940706e-06) to (7.9547413 7.9547408 7.9547413) with tilt (-3.4244551e-09 1.0283926e-07 3.4237197e-09) triclinic box = (-6.5908418e-06 -6.1102255e-06 -6.5940706e-06) to (7.9547413 7.9547408 7.9547413) with tilt (-3.4253146e-09 1.0283926e-07 3.4237197e-09) triclinic box = (-6.5908418e-06 -6.1102255e-06 -6.5940706e-06) to (7.9547413 7.9547408 7.9547413) with tilt (-3.4253146e-09 1.0286507e-07 3.4237197e-09) triclinic box = (-6.5908418e-06 -6.1102255e-06 -6.5940706e-06) to (7.9547413 7.9547408 7.9547413) with tilt (-3.4253146e-09 1.0286507e-07 3.4245791e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17974092 estimated absolute RMS force accuracy = 1.5306143e-05 estimated relative force accuracy = 1.0629528e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.089097157 -11.644636 216089.87 223636.96 216092.67 1764.2335 2892.5828 -1764.4111 -11.644636 216089.87 223636.96 216092.67 1764.2335 2892.5828 -1764.4111 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17626 Ave neighs/atom = 881.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5924957e-06 -6.1102255e-06 -6.5940706e-06) to (7.9567374 7.9547408 7.9547413) with tilt (-3.4253146e-09 1.0286507e-07 3.4245791e-09) triclinic box = (-6.5924957e-06 -6.1117588e-06 -6.5940706e-06) to (7.9567374 7.956737 7.9547413) with tilt (-3.4253146e-09 1.0286507e-07 3.4245791e-09) triclinic box = (-6.5924957e-06 -6.1117588e-06 -6.5957253e-06) to (7.9567374 7.956737 7.9567374) with tilt (-3.4253146e-09 1.0286507e-07 3.4245791e-09) triclinic box = (-6.5924957e-06 -6.1117588e-06 -6.5957253e-06) to (7.9567374 7.956737 7.9567374) with tilt (-3.4261742e-09 1.0286507e-07 3.4245791e-09) triclinic box = (-6.5924957e-06 -6.1117588e-06 -6.5957253e-06) to (7.9567374 7.956737 7.9567374) with tilt (-3.4261742e-09 1.0289088e-07 3.4245791e-09) triclinic box = (-6.5924957e-06 -6.1117588e-06 -6.5957253e-06) to (7.9567374 7.956737 7.9567374) with tilt (-3.4261742e-09 1.0289088e-07 3.4254384e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1797383 estimated absolute RMS force accuracy = 1.5305481e-05 estimated relative force accuracy = 1.0629068e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.083134699 -11.64387 215452.64 223152.35 215455.46 1626.8693 2971.972 -1627.066 -11.64387 215452.64 223152.35 215455.46 1626.8693 2971.972 -1627.066 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17610 ave 17610 max 17610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17610 Ave neighs/atom = 880.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5941496e-06 -6.1117588e-06 -6.5957253e-06) to (7.9587336 7.956737 7.9567374) with tilt (-3.4261742e-09 1.0289088e-07 3.4254384e-09) triclinic box = (-6.5941496e-06 -6.1132921e-06 -6.5957253e-06) to (7.9587336 7.9587331 7.9567374) with tilt (-3.4261742e-09 1.0289088e-07 3.4254384e-09) triclinic box = (-6.5941496e-06 -6.1132921e-06 -6.59738e-06) to (7.9587336 7.9587331 7.9587336) with tilt (-3.4261742e-09 1.0289088e-07 3.4254384e-09) triclinic box = (-6.5941496e-06 -6.1132921e-06 -6.59738e-06) to (7.9587336 7.9587331 7.9587336) with tilt (-3.4270337e-09 1.0289088e-07 3.4254384e-09) triclinic box = (-6.5941496e-06 -6.1132921e-06 -6.59738e-06) to (7.9587336 7.9587331 7.9587336) with tilt (-3.4270337e-09 1.029167e-07 3.4254384e-09) triclinic box = (-6.5941496e-06 -6.1132921e-06 -6.59738e-06) to (7.9587336 7.9587331 7.9587336) with tilt (-3.4270337e-09 1.029167e-07 3.4262978e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17973568 estimated absolute RMS force accuracy = 1.530482e-05 estimated relative force accuracy = 1.0628609e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.077191217 -11.643099 214816.88 222668.77 214819.68 1489.9464 3051.2612 -1490.1167 -11.643099 214816.88 222668.77 214819.68 1489.9464 3051.2612 -1490.1167 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17594 ave 17594 max 17594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17594 Ave neighs/atom = 879.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5958035e-06 -6.1132921e-06 -6.59738e-06) to (7.9607298 7.9587331 7.9587336) with tilt (-3.4270337e-09 1.029167e-07 3.4262978e-09) triclinic box = (-6.5958035e-06 -6.1148254e-06 -6.59738e-06) to (7.9607298 7.9607293 7.9587336) with tilt (-3.4270337e-09 1.029167e-07 3.4262978e-09) triclinic box = (-6.5958035e-06 -6.1148254e-06 -6.5990348e-06) to (7.9607298 7.9607293 7.9607298) with tilt (-3.4270337e-09 1.029167e-07 3.4262978e-09) triclinic box = (-6.5958035e-06 -6.1148254e-06 -6.5990348e-06) to (7.9607298 7.9607293 7.9607298) with tilt (-3.4278933e-09 1.029167e-07 3.4262978e-09) triclinic box = (-6.5958035e-06 -6.1148254e-06 -6.5990348e-06) to (7.9607298 7.9607293 7.9607298) with tilt (-3.4278933e-09 1.0294251e-07 3.4262978e-09) triclinic box = (-6.5958035e-06 -6.1148254e-06 -6.5990348e-06) to (7.9607298 7.9607293 7.9607298) with tilt (-3.4278933e-09 1.0294251e-07 3.4271572e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17973307 estimated absolute RMS force accuracy = 1.530416e-05 estimated relative force accuracy = 1.0628151e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.07125568 -11.642332 214182.72 222185.85 214185.49 1353.4817 3130.4276 -1353.6368 -11.642332 214182.72 222185.85 214185.49 1353.4817 3130.4276 -1353.6368 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17570 ave 17570 max 17570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17570 Ave neighs/atom = 878.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5974574e-06 -6.1148254e-06 -6.5990348e-06) to (7.962726 7.9607293 7.9607298) with tilt (-3.4278933e-09 1.0294251e-07 3.4271572e-09) triclinic box = (-6.5974574e-06 -6.1163587e-06 -6.5990348e-06) to (7.962726 7.9627255 7.9607298) with tilt (-3.4278933e-09 1.0294251e-07 3.4271572e-09) triclinic box = (-6.5974574e-06 -6.1163587e-06 -6.6006895e-06) to (7.962726 7.9627255 7.962726) with tilt (-3.4278933e-09 1.0294251e-07 3.4271572e-09) triclinic box = (-6.5974574e-06 -6.1163587e-06 -6.6006895e-06) to (7.962726 7.9627255 7.962726) with tilt (-3.4287528e-09 1.0294251e-07 3.4271572e-09) triclinic box = (-6.5974574e-06 -6.1163587e-06 -6.6006895e-06) to (7.962726 7.9627255 7.962726) with tilt (-3.4287528e-09 1.0296832e-07 3.4271572e-09) triclinic box = (-6.5974574e-06 -6.1163587e-06 -6.6006895e-06) to (7.962726 7.9627255 7.962726) with tilt (-3.4287528e-09 1.0296832e-07 3.4280165e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17973045 estimated absolute RMS force accuracy = 1.53035e-05 estimated relative force accuracy = 1.0627692e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.065342102 -11.64155 213549.9 221704.59 213552.69 1217.5767 3209.1769 -1217.7401 -11.64155 213549.9 221704.59 213552.69 1217.5767 3209.1769 -1217.7401 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17566 ave 17566 max 17566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17566 Ave neighs/atom = 878.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.5991113e-06 -6.1163587e-06 -6.6006895e-06) to (7.9647221 7.9627255 7.962726) with tilt (-3.4287528e-09 1.0296832e-07 3.4280165e-09) triclinic box = (-6.5991113e-06 -6.117892e-06 -6.6006895e-06) to (7.9647221 7.9647216 7.962726) with tilt (-3.4287528e-09 1.0296832e-07 3.4280165e-09) triclinic box = (-6.5991113e-06 -6.117892e-06 -6.6023442e-06) to (7.9647221 7.9647216 7.9647221) with tilt (-3.4287528e-09 1.0296832e-07 3.4280165e-09) triclinic box = (-6.5991113e-06 -6.117892e-06 -6.6023442e-06) to (7.9647221 7.9647216 7.9647221) with tilt (-3.4296124e-09 1.0296832e-07 3.4280165e-09) triclinic box = (-6.5991113e-06 -6.117892e-06 -6.6023442e-06) to (7.9647221 7.9647216 7.9647221) with tilt (-3.4296124e-09 1.0299414e-07 3.4280165e-09) triclinic box = (-6.5991113e-06 -6.117892e-06 -6.6023442e-06) to (7.9647221 7.9647216 7.9647221) with tilt (-3.4296124e-09 1.0299414e-07 3.4288759e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17972784 estimated absolute RMS force accuracy = 1.5302841e-05 estimated relative force accuracy = 1.0627235e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.059439409 -11.640778 212918.47 221223.72 212921.27 1081.8356 3287.9696 -1081.9677 -11.640778 212918.47 221223.72 212921.27 1081.8356 3287.9696 -1081.9677 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17554 ave 17554 max 17554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17554 Ave neighs/atom = 877.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6007652e-06 -6.117892e-06 -6.6023442e-06) to (7.9667183 7.9647216 7.9647221) with tilt (-3.4296124e-09 1.0299414e-07 3.4288759e-09) triclinic box = (-6.6007652e-06 -6.1194253e-06 -6.6023442e-06) to (7.9667183 7.9667178 7.9647221) with tilt (-3.4296124e-09 1.0299414e-07 3.4288759e-09) triclinic box = (-6.6007652e-06 -6.1194253e-06 -6.6039989e-06) to (7.9667183 7.9667178 7.9667183) with tilt (-3.4296124e-09 1.0299414e-07 3.4288759e-09) triclinic box = (-6.6007652e-06 -6.1194253e-06 -6.6039989e-06) to (7.9667183 7.9667178 7.9667183) with tilt (-3.4304719e-09 1.0299414e-07 3.4288759e-09) triclinic box = (-6.6007652e-06 -6.1194253e-06 -6.6039989e-06) to (7.9667183 7.9667178 7.9667183) with tilt (-3.4304719e-09 1.0301995e-07 3.4288759e-09) triclinic box = (-6.6007652e-06 -6.1194253e-06 -6.6039989e-06) to (7.9667183 7.9667178 7.9667183) with tilt (-3.4304719e-09 1.0301995e-07 3.4297353e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17972522 estimated absolute RMS force accuracy = 1.5302182e-05 estimated relative force accuracy = 1.0626778e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.053559315 -11.64 212288.88 220744.63 212291.6 946.35727 3366.3969 -946.45592 -11.64 212288.88 220744.63 212291.6 946.35727 3366.3969 -946.45592 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17546 ave 17546 max 17546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17546 Ave neighs/atom = 877.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6024191e-06 -6.1194253e-06 -6.6039989e-06) to (7.9687145 7.9667178 7.9667183) with tilt (-3.4304719e-09 1.0301995e-07 3.4297353e-09) triclinic box = (-6.6024191e-06 -6.1209586e-06 -6.6039989e-06) to (7.9687145 7.968714 7.9667183) with tilt (-3.4304719e-09 1.0301995e-07 3.4297353e-09) triclinic box = (-6.6024191e-06 -6.1209586e-06 -6.6056537e-06) to (7.9687145 7.968714 7.9687145) with tilt (-3.4304719e-09 1.0301995e-07 3.4297353e-09) triclinic box = (-6.6024191e-06 -6.1209586e-06 -6.6056537e-06) to (7.9687145 7.968714 7.9687145) with tilt (-3.4313315e-09 1.0301995e-07 3.4297353e-09) triclinic box = (-6.6024191e-06 -6.1209586e-06 -6.6056537e-06) to (7.9687145 7.968714 7.9687145) with tilt (-3.4313315e-09 1.0304576e-07 3.4297353e-09) triclinic box = (-6.6024191e-06 -6.1209586e-06 -6.6056537e-06) to (7.9687145 7.968714 7.9687145) with tilt (-3.4313315e-09 1.0304576e-07 3.4305946e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17972261 estimated absolute RMS force accuracy = 1.5301525e-05 estimated relative force accuracy = 1.0626321e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.047686549 -11.63922 211660.25 220265.7 211663.02 811.85153 3444.6722 -811.96726 -11.63922 211660.25 220265.7 211663.02 811.85153 3444.6722 -811.96726 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17530 ave 17530 max 17530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17530 Ave neighs/atom = 876.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6040731e-06 -6.1209586e-06 -6.6056537e-06) to (7.9707106 7.968714 7.9687145) with tilt (-3.4313315e-09 1.0304576e-07 3.4305946e-09) triclinic box = (-6.6040731e-06 -6.122492e-06 -6.6056537e-06) to (7.9707106 7.9707102 7.9687145) with tilt (-3.4313315e-09 1.0304576e-07 3.4305946e-09) triclinic box = (-6.6040731e-06 -6.122492e-06 -6.6073084e-06) to (7.9707106 7.9707102 7.9707106) with tilt (-3.4313315e-09 1.0304576e-07 3.4305946e-09) triclinic box = (-6.6040731e-06 -6.122492e-06 -6.6073084e-06) to (7.9707106 7.9707102 7.9707106) with tilt (-3.432191e-09 1.0304576e-07 3.4305946e-09) triclinic box = (-6.6040731e-06 -6.122492e-06 -6.6073084e-06) to (7.9707106 7.9707102 7.9707106) with tilt (-3.432191e-09 1.0307158e-07 3.4305946e-09) triclinic box = (-6.6040731e-06 -6.122492e-06 -6.6073084e-06) to (7.9707106 7.9707102 7.9707106) with tilt (-3.432191e-09 1.0307158e-07 3.431454e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17972 estimated absolute RMS force accuracy = 1.5300867e-05 estimated relative force accuracy = 1.0625864e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.041834114 -11.638432 211033.96 219789.19 211036.73 676.93948 3522.251 -677.04681 -11.638432 211033.96 219789.19 211036.73 676.93948 3522.251 -677.04681 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17522 ave 17522 max 17522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17522 Ave neighs/atom = 876.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.605727e-06 -6.122492e-06 -6.6073084e-06) to (7.9727068 7.9707102 7.9707106) with tilt (-3.432191e-09 1.0307158e-07 3.431454e-09) triclinic box = (-6.605727e-06 -6.1240253e-06 -6.6073084e-06) to (7.9727068 7.9727063 7.9707106) with tilt (-3.432191e-09 1.0307158e-07 3.431454e-09) triclinic box = (-6.605727e-06 -6.1240253e-06 -6.6089631e-06) to (7.9727068 7.9727063 7.9727068) with tilt (-3.432191e-09 1.0307158e-07 3.431454e-09) triclinic box = (-6.605727e-06 -6.1240253e-06 -6.6089631e-06) to (7.9727068 7.9727063 7.9727068) with tilt (-3.4330506e-09 1.0307158e-07 3.431454e-09) triclinic box = (-6.605727e-06 -6.1240253e-06 -6.6089631e-06) to (7.9727068 7.9727063 7.9727068) with tilt (-3.4330506e-09 1.0309739e-07 3.431454e-09) triclinic box = (-6.605727e-06 -6.1240253e-06 -6.6089631e-06) to (7.9727068 7.9727063 7.9727068) with tilt (-3.4330506e-09 1.0309739e-07 3.4323134e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17971738 estimated absolute RMS force accuracy = 1.5300211e-05 estimated relative force accuracy = 1.0625408e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.035993183 -11.637652 210408.19 219311.79 210410.91 542.71783 3599.8698 -542.8112 -11.637652 210408.19 219311.79 210410.91 542.71783 3599.8698 -542.8112 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17514 ave 17514 max 17514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17514 Ave neighs/atom = 875.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6073809e-06 -6.1240253e-06 -6.6089631e-06) to (7.974703 7.9727063 7.9727068) with tilt (-3.4330506e-09 1.0309739e-07 3.4323134e-09) triclinic box = (-6.6073809e-06 -6.1255586e-06 -6.6089631e-06) to (7.974703 7.9747025 7.9727068) with tilt (-3.4330506e-09 1.0309739e-07 3.4323134e-09) triclinic box = (-6.6073809e-06 -6.1255586e-06 -6.6106178e-06) to (7.974703 7.9747025 7.974703) with tilt (-3.4330506e-09 1.0309739e-07 3.4323134e-09) triclinic box = (-6.6073809e-06 -6.1255586e-06 -6.6106178e-06) to (7.974703 7.9747025 7.974703) with tilt (-3.4339101e-09 1.0309739e-07 3.4323134e-09) triclinic box = (-6.6073809e-06 -6.1255586e-06 -6.6106178e-06) to (7.974703 7.9747025 7.974703) with tilt (-3.4339101e-09 1.031232e-07 3.4323134e-09) triclinic box = (-6.6073809e-06 -6.1255586e-06 -6.6106178e-06) to (7.974703 7.9747025 7.974703) with tilt (-3.4339101e-09 1.031232e-07 3.4331727e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17971477 estimated absolute RMS force accuracy = 1.5299555e-05 estimated relative force accuracy = 1.0624953e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.030173269 -11.636858 209784.21 218836.8 209786.93 408.97294 3677.4397 -409.04931 -11.636858 209784.21 218836.8 209786.93 408.97294 3677.4397 -409.04931 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17498 ave 17498 max 17498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17498 Ave neighs/atom = 874.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6090348e-06 -6.1255586e-06 -6.6106178e-06) to (7.9766991 7.9747025 7.974703) with tilt (-3.4339101e-09 1.031232e-07 3.4331727e-09) triclinic box = (-6.6090348e-06 -6.1270919e-06 -6.6106178e-06) to (7.9766991 7.9766987 7.974703) with tilt (-3.4339101e-09 1.031232e-07 3.4331727e-09) triclinic box = (-6.6090348e-06 -6.1270919e-06 -6.6122725e-06) to (7.9766991 7.9766987 7.9766992) with tilt (-3.4339101e-09 1.031232e-07 3.4331727e-09) triclinic box = (-6.6090348e-06 -6.1270919e-06 -6.6122725e-06) to (7.9766991 7.9766987 7.9766992) with tilt (-3.4347697e-09 1.031232e-07 3.4331727e-09) triclinic box = (-6.6090348e-06 -6.1270919e-06 -6.6122725e-06) to (7.9766991 7.9766987 7.9766992) with tilt (-3.4347697e-09 1.0314902e-07 3.4331727e-09) triclinic box = (-6.6090348e-06 -6.1270919e-06 -6.6122725e-06) to (7.9766991 7.9766987 7.9766992) with tilt (-3.4347697e-09 1.0314902e-07 3.4340321e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17971216 estimated absolute RMS force accuracy = 1.52989e-05 estimated relative force accuracy = 1.0624498e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.024360711 -11.636074 209161.19 218361.73 209163.93 275.58521 3754.9521 -275.64797 -11.636074 209161.19 218361.73 209163.93 275.58521 3754.9521 -275.64797 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17498 ave 17498 max 17498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17498 Ave neighs/atom = 874.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6106887e-06 -6.1270919e-06 -6.6122725e-06) to (7.9786953 7.9766987 7.9766992) with tilt (-3.4347697e-09 1.0314902e-07 3.4340321e-09) triclinic box = (-6.6106887e-06 -6.1286252e-06 -6.6122725e-06) to (7.9786953 7.9786948 7.9766992) with tilt (-3.4347697e-09 1.0314902e-07 3.4340321e-09) triclinic box = (-6.6106887e-06 -6.1286252e-06 -6.6139273e-06) to (7.9786953 7.9786948 7.9786953) with tilt (-3.4347697e-09 1.0314902e-07 3.4340321e-09) triclinic box = (-6.6106887e-06 -6.1286252e-06 -6.6139273e-06) to (7.9786953 7.9786948 7.9786953) with tilt (-3.4356293e-09 1.0314902e-07 3.4340321e-09) triclinic box = (-6.6106887e-06 -6.1286252e-06 -6.6139273e-06) to (7.9786953 7.9786948 7.9786953) with tilt (-3.4356293e-09 1.0317483e-07 3.4340321e-09) triclinic box = (-6.6106887e-06 -6.1286252e-06 -6.6139273e-06) to (7.9786953 7.9786948 7.9786953) with tilt (-3.4356293e-09 1.0317483e-07 3.4348915e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970955 estimated absolute RMS force accuracy = 1.5298245e-05 estimated relative force accuracy = 1.0624043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.018570392 -11.635278 208540.75 217888.32 208543.48 142.67987 3832.2222 -142.71508 -11.635278 208540.75 217888.32 208543.48 142.67987 3832.2222 -142.71508 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17498 ave 17498 max 17498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17498 Ave neighs/atom = 874.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6123426e-06 -6.1286252e-06 -6.6139273e-06) to (7.9806915 7.9786948 7.9786953) with tilt (-3.4356293e-09 1.0317483e-07 3.4348915e-09) triclinic box = (-6.6123426e-06 -6.1301585e-06 -6.6139273e-06) to (7.9806915 7.980691 7.9786953) with tilt (-3.4356293e-09 1.0317483e-07 3.4348915e-09) triclinic box = (-6.6123426e-06 -6.1301585e-06 -6.615582e-06) to (7.9806915 7.980691 7.9806915) with tilt (-3.4356293e-09 1.0317483e-07 3.4348915e-09) triclinic box = (-6.6123426e-06 -6.1301585e-06 -6.615582e-06) to (7.9806915 7.980691 7.9806915) with tilt (-3.4364888e-09 1.0317483e-07 3.4348915e-09) triclinic box = (-6.6123426e-06 -6.1301585e-06 -6.615582e-06) to (7.9806915 7.980691 7.9806915) with tilt (-3.4364888e-09 1.0320064e-07 3.4348915e-09) triclinic box = (-6.6123426e-06 -6.1301585e-06 -6.615582e-06) to (7.9806915 7.980691 7.9806915) with tilt (-3.4364888e-09 1.0320064e-07 3.4357508e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970694 estimated absolute RMS force accuracy = 1.5297591e-05 estimated relative force accuracy = 1.0623589e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.012796781 -11.634485 207920.61 217415.45 207923.3 9.9176597 3909.0629 -9.9617259 -11.634485 207920.61 217415.45 207923.3 9.9176597 3909.0629 -9.9617259 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17494 ave 17494 max 17494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17494 Ave neighs/atom = 874.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6139965e-06 -6.1301585e-06 -6.615582e-06) to (7.9826877 7.980691 7.9806915) with tilt (-3.4364888e-09 1.0320064e-07 3.4357508e-09) triclinic box = (-6.6139965e-06 -6.1316918e-06 -6.615582e-06) to (7.9826877 7.9826872 7.9806915) with tilt (-3.4364888e-09 1.0320064e-07 3.4357508e-09) triclinic box = (-6.6139965e-06 -6.1316918e-06 -6.6172367e-06) to (7.9826877 7.9826872 7.9826877) with tilt (-3.4364888e-09 1.0320064e-07 3.4357508e-09) triclinic box = (-6.6139965e-06 -6.1316918e-06 -6.6172367e-06) to (7.9826877 7.9826872 7.9826877) with tilt (-3.4373484e-09 1.0320064e-07 3.4357508e-09) triclinic box = (-6.6139965e-06 -6.1316918e-06 -6.6172367e-06) to (7.9826877 7.9826872 7.9826877) with tilt (-3.4373484e-09 1.0322645e-07 3.4357508e-09) triclinic box = (-6.6139965e-06 -6.1316918e-06 -6.6172367e-06) to (7.9826877 7.9826872 7.9826877) with tilt (-3.4373484e-09 1.0322645e-07 3.4366102e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970433 estimated absolute RMS force accuracy = 1.5296938e-05 estimated relative force accuracy = 1.0623135e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.0070310036 -11.633686 207302.55 216944.14 207305.23 -122.24002 3985.6939 122.21567 -11.633686 207302.55 216944.14 207305.23 -122.24002 3985.6939 122.21567 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17486 ave 17486 max 17486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17486 Ave neighs/atom = 874.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6156504e-06 -6.1316918e-06 -6.6172367e-06) to (7.9846838 7.9826872 7.9826877) with tilt (-3.4373484e-09 1.0322645e-07 3.4366102e-09) triclinic box = (-6.6156504e-06 -6.1332251e-06 -6.6172367e-06) to (7.9846838 7.9846834 7.9826877) with tilt (-3.4373484e-09 1.0322645e-07 3.4366102e-09) triclinic box = (-6.6156504e-06 -6.1332251e-06 -6.6188914e-06) to (7.9846838 7.9846834 7.9846838) with tilt (-3.4373484e-09 1.0322645e-07 3.4366102e-09) triclinic box = (-6.6156504e-06 -6.1332251e-06 -6.6188914e-06) to (7.9846838 7.9846834 7.9846838) with tilt (-3.4382079e-09 1.0322645e-07 3.4366102e-09) triclinic box = (-6.6156504e-06 -6.1332251e-06 -6.6188914e-06) to (7.9846838 7.9846834 7.9846838) with tilt (-3.4382079e-09 1.0325227e-07 3.4366102e-09) triclinic box = (-6.6156504e-06 -6.1332251e-06 -6.6188914e-06) to (7.9846838 7.9846834 7.9846838) with tilt (-3.4382079e-09 1.0325227e-07 3.4374696e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970172 estimated absolute RMS force accuracy = 1.5296285e-05 estimated relative force accuracy = 1.0622682e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.0028656327 -11.632884 206686.47 216473.52 206689.17 -253.79767 4061.5178 253.78051 -11.632884 206686.47 216473.52 206689.17 -253.79767 4061.5178 253.78051 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17486 ave 17486 max 17486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17486 Ave neighs/atom = 874.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6173044e-06 -6.1332251e-06 -6.6188914e-06) to (7.98668 7.9846834 7.9846838) with tilt (-3.4382079e-09 1.0325227e-07 3.4374696e-09) triclinic box = (-6.6173044e-06 -6.1347584e-06 -6.6188914e-06) to (7.98668 7.9866795 7.9846838) with tilt (-3.4382079e-09 1.0325227e-07 3.4374696e-09) triclinic box = (-6.6173044e-06 -6.1347584e-06 -6.6205462e-06) to (7.98668 7.9866795 7.98668) with tilt (-3.4382079e-09 1.0325227e-07 3.4374696e-09) triclinic box = (-6.6173044e-06 -6.1347584e-06 -6.6205462e-06) to (7.98668 7.9866795 7.98668) with tilt (-3.4390675e-09 1.0325227e-07 3.4374696e-09) triclinic box = (-6.6173044e-06 -6.1347584e-06 -6.6205462e-06) to (7.98668 7.9866795 7.98668) with tilt (-3.4390675e-09 1.0327808e-07 3.4374696e-09) triclinic box = (-6.6173044e-06 -6.1347584e-06 -6.6205462e-06) to (7.98668 7.9866795 7.98668) with tilt (-3.4390675e-09 1.0327808e-07 3.4383289e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17969911 estimated absolute RMS force accuracy = 1.5295633e-05 estimated relative force accuracy = 1.0622229e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.0074519951 -11.632086 206070.76 216003.98 206073.43 -385.36206 4137.715 385.35642 -11.632086 206070.76 216003.98 206073.43 -385.36206 4137.715 385.35642 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17462 ave 17462 max 17462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17462 Ave neighs/atom = 873.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6189583e-06 -6.1347584e-06 -6.6205462e-06) to (7.9886762 7.9866795 7.98668) with tilt (-3.4390675e-09 1.0327808e-07 3.4383289e-09) triclinic box = (-6.6189583e-06 -6.1362917e-06 -6.6205462e-06) to (7.9886762 7.9886757 7.98668) with tilt (-3.4390675e-09 1.0327808e-07 3.4383289e-09) triclinic box = (-6.6189583e-06 -6.1362917e-06 -6.6222009e-06) to (7.9886762 7.9886757 7.9886762) with tilt (-3.4390675e-09 1.0327808e-07 3.4383289e-09) triclinic box = (-6.6189583e-06 -6.1362917e-06 -6.6222009e-06) to (7.9886762 7.9886757 7.9886762) with tilt (-3.439927e-09 1.0327808e-07 3.4383289e-09) triclinic box = (-6.6189583e-06 -6.1362917e-06 -6.6222009e-06) to (7.9886762 7.9886757 7.9886762) with tilt (-3.439927e-09 1.0330389e-07 3.4383289e-09) triclinic box = (-6.6189583e-06 -6.1362917e-06 -6.6222009e-06) to (7.9886762 7.9886757 7.9886762) with tilt (-3.439927e-09 1.0330389e-07 3.4391883e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796965 estimated absolute RMS force accuracy = 1.5294982e-05 estimated relative force accuracy = 1.0621777e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.01202947 -11.631282 205456.58 215535.14 205459.26 -516.57541 4213.7007 516.58239 -11.631282 205456.58 215535.14 205459.26 -516.57541 4213.7007 516.58239 Loop time of 4.61e-07 on 1 procs for 0 steps with 20 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17462 ave 17462 max 17462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17462 Ave neighs/atom = 873.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6206122e-06 -6.1362917e-06 -6.6222009e-06) to (7.9906723 7.9886757 7.9886762) with tilt (-3.439927e-09 1.0330389e-07 3.4391883e-09) triclinic box = (-6.6206122e-06 -6.137825e-06 -6.6222009e-06) to (7.9906723 7.9906719 7.9886762) with tilt (-3.439927e-09 1.0330389e-07 3.4391883e-09) triclinic box = (-6.6206122e-06 -6.137825e-06 -6.6238556e-06) to (7.9906723 7.9906719 7.9906723) with tilt (-3.439927e-09 1.0330389e-07 3.4391883e-09) triclinic box = (-6.6206122e-06 -6.137825e-06 -6.6238556e-06) to (7.9906723 7.9906719 7.9906723) with tilt (-3.4407866e-09 1.0330389e-07 3.4391883e-09) triclinic box = (-6.6206122e-06 -6.137825e-06 -6.6238556e-06) to (7.9906723 7.9906719 7.9906723) with tilt (-3.4407866e-09 1.0332971e-07 3.4391883e-09) triclinic box = (-6.6206122e-06 -6.137825e-06 -6.6238556e-06) to (7.9906723 7.9906719 7.9906723) with tilt (-3.4407866e-09 1.0332971e-07 3.4400477e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796939 estimated absolute RMS force accuracy = 1.5294331e-05 estimated relative force accuracy = 1.0621325e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.017114384 -11.63047 204844.58 215068.3 204847.25 -647.21793 4289.2843 647.23722 -11.63047 204844.58 215068.3 204847.25 -647.21793 4289.2843 647.23722 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17454 ave 17454 max 17454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17454 Ave neighs/atom = 872.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6222661e-06 -6.137825e-06 -6.6238556e-06) to (7.9926685 7.9906719 7.9906723) with tilt (-3.4407866e-09 1.0332971e-07 3.4400477e-09) triclinic box = (-6.6222661e-06 -6.1393583e-06 -6.6238556e-06) to (7.9926685 7.992668 7.9906723) with tilt (-3.4407866e-09 1.0332971e-07 3.4400477e-09) triclinic box = (-6.6222661e-06 -6.1393583e-06 -6.6255103e-06) to (7.9926685 7.992668 7.9926685) with tilt (-3.4407866e-09 1.0332971e-07 3.4400477e-09) triclinic box = (-6.6222661e-06 -6.1393583e-06 -6.6255103e-06) to (7.9926685 7.992668 7.9926685) with tilt (-3.4416461e-09 1.0332971e-07 3.4400477e-09) triclinic box = (-6.6222661e-06 -6.1393583e-06 -6.6255103e-06) to (7.9926685 7.992668 7.9926685) with tilt (-3.4416461e-09 1.0335552e-07 3.4400477e-09) triclinic box = (-6.6222661e-06 -6.1393583e-06 -6.6255103e-06) to (7.9926685 7.992668 7.9926685) with tilt (-3.4416461e-09 1.0335552e-07 3.440907e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17969129 estimated absolute RMS force accuracy = 1.5293681e-05 estimated relative force accuracy = 1.0620873e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.022799111 -11.629665 204232.62 214601.23 204235.28 -777.66497 4365.2974 777.6751 -11.629665 204232.62 214601.23 204235.28 -777.66497 4365.2974 777.6751 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17430 ave 17430 max 17430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17430 Ave neighs/atom = 871.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.62392e-06 -6.1393583e-06 -6.6255103e-06) to (7.9946647 7.992668 7.9926685) with tilt (-3.4416461e-09 1.0335552e-07 3.440907e-09) triclinic box = (-6.62392e-06 -6.1408916e-06 -6.6255103e-06) to (7.9946647 7.9946642 7.9926685) with tilt (-3.4416461e-09 1.0335552e-07 3.440907e-09) triclinic box = (-6.62392e-06 -6.1408916e-06 -6.6271651e-06) to (7.9946647 7.9946642 7.9946647) with tilt (-3.4416461e-09 1.0335552e-07 3.440907e-09) triclinic box = (-6.62392e-06 -6.1408916e-06 -6.6271651e-06) to (7.9946647 7.9946642 7.9946647) with tilt (-3.4425057e-09 1.0335552e-07 3.440907e-09) triclinic box = (-6.62392e-06 -6.1408916e-06 -6.6271651e-06) to (7.9946647 7.9946642 7.9946647) with tilt (-3.4425057e-09 1.0338133e-07 3.440907e-09) triclinic box = (-6.62392e-06 -6.1408916e-06 -6.6271651e-06) to (7.9946647 7.9946642 7.9946647) with tilt (-3.4425057e-09 1.0338133e-07 3.4417664e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17968869 estimated absolute RMS force accuracy = 1.5293031e-05 estimated relative force accuracy = 1.0620422e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.028471996 -11.628857 203622.8 214135.51 203625.43 -907.58565 4440.5686 907.64355 -11.628857 203622.8 214135.51 203625.43 -907.58565 4440.5686 907.64355 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17422 ave 17422 max 17422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17422 Ave neighs/atom = 871.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6255739e-06 -6.1408916e-06 -6.6271651e-06) to (7.9966609 7.9946642 7.9946647) with tilt (-3.4425057e-09 1.0338133e-07 3.4417664e-09) triclinic box = (-6.6255739e-06 -6.1424249e-06 -6.6271651e-06) to (7.9966609 7.9966604 7.9946647) with tilt (-3.4425057e-09 1.0338133e-07 3.4417664e-09) triclinic box = (-6.6255739e-06 -6.1424249e-06 -6.6288198e-06) to (7.9966609 7.9966604 7.9966609) with tilt (-3.4425057e-09 1.0338133e-07 3.4417664e-09) triclinic box = (-6.6255739e-06 -6.1424249e-06 -6.6288198e-06) to (7.9966609 7.9966604 7.9966609) with tilt (-3.4433652e-09 1.0338133e-07 3.4417664e-09) triclinic box = (-6.6255739e-06 -6.1424249e-06 -6.6288198e-06) to (7.9966609 7.9966604 7.9966609) with tilt (-3.4433652e-09 1.0340715e-07 3.4417664e-09) triclinic box = (-6.6255739e-06 -6.1424249e-06 -6.6288198e-06) to (7.9966609 7.9966604 7.9966609) with tilt (-3.4433652e-09 1.0340715e-07 3.4426258e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17968608 estimated absolute RMS force accuracy = 1.5292382e-05 estimated relative force accuracy = 1.0619972e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.034127649 -11.628038 203014.71 213670.88 203017.34 -1037.1261 4515.3195 1037.1685 -11.628038 203014.71 213670.88 203017.34 -1037.1261 4515.3195 1037.1685 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17414 ave 17414 max 17414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17414 Ave neighs/atom = 870.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6272278e-06 -6.1424249e-06 -6.6288198e-06) to (7.998657 7.9966604 7.9966609) with tilt (-3.4433652e-09 1.0340715e-07 3.4426258e-09) triclinic box = (-6.6272278e-06 -6.1439582e-06 -6.6288198e-06) to (7.998657 7.9986565 7.9966609) with tilt (-3.4433652e-09 1.0340715e-07 3.4426258e-09) triclinic box = (-6.6272278e-06 -6.1439582e-06 -6.6304745e-06) to (7.998657 7.9986565 7.998657) with tilt (-3.4433652e-09 1.0340715e-07 3.4426258e-09) triclinic box = (-6.6272278e-06 -6.1439582e-06 -6.6304745e-06) to (7.998657 7.9986565 7.998657) with tilt (-3.4442248e-09 1.0340715e-07 3.4426258e-09) triclinic box = (-6.6272278e-06 -6.1439582e-06 -6.6304745e-06) to (7.998657 7.9986565 7.998657) with tilt (-3.4442248e-09 1.0343296e-07 3.4426258e-09) triclinic box = (-6.6272278e-06 -6.1439582e-06 -6.6304745e-06) to (7.998657 7.9986565 7.998657) with tilt (-3.4442248e-09 1.0343296e-07 3.4434851e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17968348 estimated absolute RMS force accuracy = 1.5291734e-05 estimated relative force accuracy = 1.0619521e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.039769123 -11.627228 202407.44 213207.21 202409.93 -1166.589 4590.067 1166.6067 -11.627228 202407.44 213207.21 202409.93 -1166.589 4590.067 1166.6067 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17414 ave 17414 max 17414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17414 Ave neighs/atom = 870.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6288817e-06 -6.1439582e-06 -6.6304745e-06) to (8.0006532 7.9986565 7.998657) with tilt (-3.4442248e-09 1.0343296e-07 3.4434851e-09) triclinic box = (-6.6288817e-06 -6.1454916e-06 -6.6304745e-06) to (8.0006532 8.0006527 7.998657) with tilt (-3.4442248e-09 1.0343296e-07 3.4434851e-09) triclinic box = (-6.6288817e-06 -6.1454916e-06 -6.6321292e-06) to (8.0006532 8.0006527 8.0006532) with tilt (-3.4442248e-09 1.0343296e-07 3.4434851e-09) triclinic box = (-6.6288817e-06 -6.1454916e-06 -6.6321292e-06) to (8.0006532 8.0006527 8.0006532) with tilt (-3.4450843e-09 1.0343296e-07 3.4434851e-09) triclinic box = (-6.6288817e-06 -6.1454916e-06 -6.6321292e-06) to (8.0006532 8.0006527 8.0006532) with tilt (-3.4450843e-09 1.0345877e-07 3.4434851e-09) triclinic box = (-6.6288817e-06 -6.1454916e-06 -6.6321292e-06) to (8.0006532 8.0006527 8.0006532) with tilt (-3.4450843e-09 1.0345877e-07 3.4443445e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17968087 estimated absolute RMS force accuracy = 1.5291086e-05 estimated relative force accuracy = 1.0619072e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.045394919 -11.626412 201799.12 212739.94 201801.78 -1295.3769 4664.6513 1295.4549 -11.626412 201799.12 212739.94 201801.78 -1295.3769 4664.6513 1295.4549 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17406 ave 17406 max 17406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17406 Ave neighs/atom = 870.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6305357e-06 -6.1454916e-06 -6.6321292e-06) to (8.0026494 8.0006527 8.0006532) with tilt (-3.4450843e-09 1.0345877e-07 3.4443445e-09) triclinic box = (-6.6305357e-06 -6.1470249e-06 -6.6321292e-06) to (8.0026494 8.0026489 8.0006532) with tilt (-3.4450843e-09 1.0345877e-07 3.4443445e-09) triclinic box = (-6.6305357e-06 -6.1470249e-06 -6.6337839e-06) to (8.0026494 8.0026489 8.0026494) with tilt (-3.4450843e-09 1.0345877e-07 3.4443445e-09) triclinic box = (-6.6305357e-06 -6.1470249e-06 -6.6337839e-06) to (8.0026494 8.0026489 8.0026494) with tilt (-3.4459439e-09 1.0345877e-07 3.4443445e-09) triclinic box = (-6.6305357e-06 -6.1470249e-06 -6.6337839e-06) to (8.0026494 8.0026489 8.0026494) with tilt (-3.4459439e-09 1.0348459e-07 3.4443445e-09) triclinic box = (-6.6305357e-06 -6.1470249e-06 -6.6337839e-06) to (8.0026494 8.0026489 8.0026494) with tilt (-3.4459439e-09 1.0348459e-07 3.4452039e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17967827 estimated absolute RMS force accuracy = 1.5290439e-05 estimated relative force accuracy = 1.0618622e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.051005626 -11.625584 201195.72 212278.99 201198.33 -1423.7859 4738.8441 1423.8698 -11.625584 201195.72 212278.99 201198.33 -1423.7859 4738.8441 1423.8698 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17390 ave 17390 max 17390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17390 Ave neighs/atom = 869.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6321896e-06 -6.1470249e-06 -6.6337839e-06) to (8.0046455 8.0026489 8.0026494) with tilt (-3.4459439e-09 1.0348459e-07 3.4452039e-09) triclinic box = (-6.6321896e-06 -6.1485582e-06 -6.6337839e-06) to (8.0046455 8.0046451 8.0026494) with tilt (-3.4459439e-09 1.0348459e-07 3.4452039e-09) triclinic box = (-6.6321896e-06 -6.1485582e-06 -6.6354387e-06) to (8.0046455 8.0046451 8.0046455) with tilt (-3.4459439e-09 1.0348459e-07 3.4452039e-09) triclinic box = (-6.6321896e-06 -6.1485582e-06 -6.6354387e-06) to (8.0046455 8.0046451 8.0046455) with tilt (-3.4468034e-09 1.0348459e-07 3.4452039e-09) triclinic box = (-6.6321896e-06 -6.1485582e-06 -6.6354387e-06) to (8.0046455 8.0046451 8.0046455) with tilt (-3.4468034e-09 1.035104e-07 3.4452039e-09) triclinic box = (-6.6321896e-06 -6.1485582e-06 -6.6354387e-06) to (8.0046455 8.0046451 8.0046455) with tilt (-3.4468034e-09 1.035104e-07 3.4460632e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17967567 estimated absolute RMS force accuracy = 1.5289793e-05 estimated relative force accuracy = 1.0618173e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.056604093 -11.624766 200592.72 211818.31 200595.3 -1552.3133 4813.0405 1552.3977 -11.624766 200592.72 211818.31 200595.3 -1552.3133 4813.0405 1552.3977 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17390 ave 17390 max 17390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17390 Ave neighs/atom = 869.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6338435e-06 -6.1485582e-06 -6.6354387e-06) to (8.0066417 8.0046451 8.0046455) with tilt (-3.4468034e-09 1.035104e-07 3.4460632e-09) triclinic box = (-6.6338435e-06 -6.1500915e-06 -6.6354387e-06) to (8.0066417 8.0066412 8.0046455) with tilt (-3.4468034e-09 1.035104e-07 3.4460632e-09) triclinic box = (-6.6338435e-06 -6.1500915e-06 -6.6370934e-06) to (8.0066417 8.0066412 8.0066417) with tilt (-3.4468034e-09 1.035104e-07 3.4460632e-09) triclinic box = (-6.6338435e-06 -6.1500915e-06 -6.6370934e-06) to (8.0066417 8.0066412 8.0066417) with tilt (-3.447663e-09 1.035104e-07 3.4460632e-09) triclinic box = (-6.6338435e-06 -6.1500915e-06 -6.6370934e-06) to (8.0066417 8.0066412 8.0066417) with tilt (-3.447663e-09 1.0353621e-07 3.4460632e-09) triclinic box = (-6.6338435e-06 -6.1500915e-06 -6.6370934e-06) to (8.0066417 8.0066412 8.0066417) with tilt (-3.447663e-09 1.0353621e-07 3.4469226e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17967306 estimated absolute RMS force accuracy = 1.5289147e-05 estimated relative force accuracy = 1.0617725e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.062182339 -11.62394 199991.35 211358.1 199993.87 -1679.9074 4887.1189 1680.0267 -11.62394 199991.35 211358.1 199993.87 -1679.9074 4887.1189 1680.0267 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17390 ave 17390 max 17390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17390 Ave neighs/atom = 869.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6354974e-06 -6.1500915e-06 -6.6370934e-06) to (8.0086379 8.0066412 8.0066417) with tilt (-3.447663e-09 1.0353621e-07 3.4469226e-09) triclinic box = (-6.6354974e-06 -6.1516248e-06 -6.6370934e-06) to (8.0086379 8.0086374 8.0066417) with tilt (-3.447663e-09 1.0353621e-07 3.4469226e-09) triclinic box = (-6.6354974e-06 -6.1516248e-06 -6.6387481e-06) to (8.0086379 8.0086374 8.0086379) with tilt (-3.447663e-09 1.0353621e-07 3.4469226e-09) triclinic box = (-6.6354974e-06 -6.1516248e-06 -6.6387481e-06) to (8.0086379 8.0086374 8.0086379) with tilt (-3.4485225e-09 1.0353621e-07 3.4469226e-09) triclinic box = (-6.6354974e-06 -6.1516248e-06 -6.6387481e-06) to (8.0086379 8.0086374 8.0086379) with tilt (-3.4485225e-09 1.0356202e-07 3.4469226e-09) triclinic box = (-6.6354974e-06 -6.1516248e-06 -6.6387481e-06) to (8.0086379 8.0086374 8.0086379) with tilt (-3.4485225e-09 1.0356202e-07 3.447782e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17967046 estimated absolute RMS force accuracy = 1.5288502e-05 estimated relative force accuracy = 1.0617277e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.067753446 -11.623116 199392 210897.88 199394.59 -1807.7939 4960.1058 1807.9179 -11.623116 199392 210897.88 199394.59 -1807.7939 4960.1058 1807.9179 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17390 ave 17390 max 17390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17390 Ave neighs/atom = 869.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6371513e-06 -6.1516248e-06 -6.6387481e-06) to (8.0106341 8.0086374 8.0086379) with tilt (-3.4485225e-09 1.0356202e-07 3.447782e-09) triclinic box = (-6.6371513e-06 -6.1531581e-06 -6.6387481e-06) to (8.0106341 8.0106336 8.0086379) with tilt (-3.4485225e-09 1.0356202e-07 3.447782e-09) triclinic box = (-6.6371513e-06 -6.1531581e-06 -6.6404028e-06) to (8.0106341 8.0106336 8.0106341) with tilt (-3.4485225e-09 1.0356202e-07 3.447782e-09) triclinic box = (-6.6371513e-06 -6.1531581e-06 -6.6404028e-06) to (8.0106341 8.0106336 8.0106341) with tilt (-3.4493821e-09 1.0356202e-07 3.447782e-09) triclinic box = (-6.6371513e-06 -6.1531581e-06 -6.6404028e-06) to (8.0106341 8.0106336 8.0106341) with tilt (-3.4493821e-09 1.0358784e-07 3.447782e-09) triclinic box = (-6.6371513e-06 -6.1531581e-06 -6.6404028e-06) to (8.0106341 8.0106336 8.0106341) with tilt (-3.4493821e-09 1.0358784e-07 3.4486413e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17966786 estimated absolute RMS force accuracy = 1.5287857e-05 estimated relative force accuracy = 1.0616829e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.07330259 -11.622285 198793.54 210440.17 198796.11 -1934.8599 5033.6196 1934.9721 -11.622285 198793.54 210440.17 198796.11 -1934.8599 5033.6196 1934.9721 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17390 ave 17390 max 17390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17390 Ave neighs/atom = 869.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6388052e-06 -6.1531581e-06 -6.6404028e-06) to (8.0126302 8.0106336 8.0106341) with tilt (-3.4493821e-09 1.0358784e-07 3.4486413e-09) triclinic box = (-6.6388052e-06 -6.1546914e-06 -6.6404028e-06) to (8.0126302 8.0126297 8.0106341) with tilt (-3.4493821e-09 1.0358784e-07 3.4486413e-09) triclinic box = (-6.6388052e-06 -6.1546914e-06 -6.6420576e-06) to (8.0126302 8.0126297 8.0126302) with tilt (-3.4493821e-09 1.0358784e-07 3.4486413e-09) triclinic box = (-6.6388052e-06 -6.1546914e-06 -6.6420576e-06) to (8.0126302 8.0126297 8.0126302) with tilt (-3.4502416e-09 1.0358784e-07 3.4486413e-09) triclinic box = (-6.6388052e-06 -6.1546914e-06 -6.6420576e-06) to (8.0126302 8.0126297 8.0126302) with tilt (-3.4502416e-09 1.0361365e-07 3.4486413e-09) triclinic box = (-6.6388052e-06 -6.1546914e-06 -6.6420576e-06) to (8.0126302 8.0126297 8.0126302) with tilt (-3.4502416e-09 1.0361365e-07 3.4495007e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17966526 estimated absolute RMS force accuracy = 1.5287213e-05 estimated relative force accuracy = 1.0616382e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.078835472 -11.621449 198196.9 209984.19 198199.45 -2061.5236 5106.9303 2061.6549 -11.621449 198196.9 209984.19 198199.45 -2061.5236 5106.9303 2061.6549 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6404591e-06 -6.1546914e-06 -6.6420576e-06) to (8.0146264 8.0126297 8.0126302) with tilt (-3.4502416e-09 1.0361365e-07 3.4495007e-09) triclinic box = (-6.6404591e-06 -6.1562247e-06 -6.6420576e-06) to (8.0146264 8.0146259 8.0126302) with tilt (-3.4502416e-09 1.0361365e-07 3.4495007e-09) triclinic box = (-6.6404591e-06 -6.1562247e-06 -6.6437123e-06) to (8.0146264 8.0146259 8.0146264) with tilt (-3.4502416e-09 1.0361365e-07 3.4495007e-09) triclinic box = (-6.6404591e-06 -6.1562247e-06 -6.6437123e-06) to (8.0146264 8.0146259 8.0146264) with tilt (-3.4511012e-09 1.0361365e-07 3.4495007e-09) triclinic box = (-6.6404591e-06 -6.1562247e-06 -6.6437123e-06) to (8.0146264 8.0146259 8.0146264) with tilt (-3.4511012e-09 1.0363946e-07 3.4495007e-09) triclinic box = (-6.6404591e-06 -6.1562247e-06 -6.6437123e-06) to (8.0146264 8.0146259 8.0146264) with tilt (-3.4511012e-09 1.0363946e-07 3.4503601e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17966266 estimated absolute RMS force accuracy = 1.528657e-05 estimated relative force accuracy = 1.0615935e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.084360637 -11.620617 197601.3 209527.92 197604.07 -2187.6953 5179.6466 2187.742 -11.620617 197601.3 209527.92 197604.07 -2187.6953 5179.6466 2187.742 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.642113e-06 -6.1562247e-06 -6.6437123e-06) to (8.0166226 8.0146259 8.0146264) with tilt (-3.4511012e-09 1.0363946e-07 3.4503601e-09) triclinic box = (-6.642113e-06 -6.157758e-06 -6.6437123e-06) to (8.0166226 8.0166221 8.0146264) with tilt (-3.4511012e-09 1.0363946e-07 3.4503601e-09) triclinic box = (-6.642113e-06 -6.157758e-06 -6.645367e-06) to (8.0166226 8.0166221 8.0166226) with tilt (-3.4511012e-09 1.0363946e-07 3.4503601e-09) triclinic box = (-6.642113e-06 -6.157758e-06 -6.645367e-06) to (8.0166226 8.0166221 8.0166226) with tilt (-3.4519607e-09 1.0363946e-07 3.4503601e-09) triclinic box = (-6.642113e-06 -6.157758e-06 -6.645367e-06) to (8.0166226 8.0166221 8.0166226) with tilt (-3.4519607e-09 1.0366528e-07 3.4503601e-09) triclinic box = (-6.642113e-06 -6.157758e-06 -6.645367e-06) to (8.0166226 8.0166221 8.0166226) with tilt (-3.4519607e-09 1.0366528e-07 3.4512195e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17966006 estimated absolute RMS force accuracy = 1.5285927e-05 estimated relative force accuracy = 1.0615489e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.089868926 -11.619784 197007.22 209073.08 197009.76 -2313.376 5252.1677 2313.5418 -11.619784 197007.22 209073.08 197009.76 -2313.376 5252.1677 2313.5418 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.643767e-06 -6.157758e-06 -6.645367e-06) to (8.0186187 8.0166221 8.0166226) with tilt (-3.4519607e-09 1.0366528e-07 3.4512195e-09) triclinic box = (-6.643767e-06 -6.1592913e-06 -6.645367e-06) to (8.0186187 8.0186183 8.0166226) with tilt (-3.4519607e-09 1.0366528e-07 3.4512195e-09) triclinic box = (-6.643767e-06 -6.1592913e-06 -6.6470217e-06) to (8.0186187 8.0186183 8.0186187) with tilt (-3.4519607e-09 1.0366528e-07 3.4512195e-09) triclinic box = (-6.643767e-06 -6.1592913e-06 -6.6470217e-06) to (8.0186187 8.0186183 8.0186187) with tilt (-3.4528203e-09 1.0366528e-07 3.4512195e-09) triclinic box = (-6.643767e-06 -6.1592913e-06 -6.6470217e-06) to (8.0186187 8.0186183 8.0186187) with tilt (-3.4528203e-09 1.0369109e-07 3.4512195e-09) triclinic box = (-6.643767e-06 -6.1592913e-06 -6.6470217e-06) to (8.0186187 8.0186183 8.0186187) with tilt (-3.4528203e-09 1.0369109e-07 3.4520788e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17965746 estimated absolute RMS force accuracy = 1.5285285e-05 estimated relative force accuracy = 1.0615043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.095365353 -11.618946 196413.58 208619 196416.12 -2438.6265 5325.0772 2438.7877 -11.618946 196413.58 208619 196416.12 -2438.6265 5325.0772 2438.7877 Loop time of 4.11e-07 on 1 procs for 0 steps with 20 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17358 ave 17358 max 17358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17358 Ave neighs/atom = 867.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6454209e-06 -6.1592913e-06 -6.6470217e-06) to (8.0206149 8.0186183 8.0186187) with tilt (-3.4528203e-09 1.0369109e-07 3.4520788e-09) triclinic box = (-6.6454209e-06 -6.1608246e-06 -6.6470217e-06) to (8.0206149 8.0206144 8.0186187) with tilt (-3.4528203e-09 1.0369109e-07 3.4520788e-09) triclinic box = (-6.6454209e-06 -6.1608246e-06 -6.6486765e-06) to (8.0206149 8.0206144 8.0206149) with tilt (-3.4528203e-09 1.0369109e-07 3.4520788e-09) triclinic box = (-6.6454209e-06 -6.1608246e-06 -6.6486765e-06) to (8.0206149 8.0206144 8.0206149) with tilt (-3.4536798e-09 1.0369109e-07 3.4520788e-09) triclinic box = (-6.6454209e-06 -6.1608246e-06 -6.6486765e-06) to (8.0206149 8.0206144 8.0206149) with tilt (-3.4536798e-09 1.037169e-07 3.4520788e-09) triclinic box = (-6.6454209e-06 -6.1608246e-06 -6.6486765e-06) to (8.0206149 8.0206144 8.0206149) with tilt (-3.4536798e-09 1.037169e-07 3.4529382e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17965487 estimated absolute RMS force accuracy = 1.5284644e-05 estimated relative force accuracy = 1.0614598e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.10084378 -11.618099 195822.84 208166.83 195825.38 -2563.4943 5397.6367 2563.6801 -11.618099 195822.84 208166.83 195825.38 -2563.4943 5397.6367 2563.6801 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17358 ave 17358 max 17358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17358 Ave neighs/atom = 867.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6470748e-06 -6.1608246e-06 -6.6486765e-06) to (8.0226111 8.0206144 8.0206149) with tilt (-3.4536798e-09 1.037169e-07 3.4529382e-09) triclinic box = (-6.6470748e-06 -6.1623579e-06 -6.6486765e-06) to (8.0226111 8.0226106 8.0206149) with tilt (-3.4536798e-09 1.037169e-07 3.4529382e-09) triclinic box = (-6.6470748e-06 -6.1623579e-06 -6.6503312e-06) to (8.0226111 8.0226106 8.0226111) with tilt (-3.4536798e-09 1.037169e-07 3.4529382e-09) triclinic box = (-6.6470748e-06 -6.1623579e-06 -6.6503312e-06) to (8.0226111 8.0226106 8.0226111) with tilt (-3.4545394e-09 1.037169e-07 3.4529382e-09) triclinic box = (-6.6470748e-06 -6.1623579e-06 -6.6503312e-06) to (8.0226111 8.0226106 8.0226111) with tilt (-3.4545394e-09 1.0374272e-07 3.4529382e-09) triclinic box = (-6.6470748e-06 -6.1623579e-06 -6.6503312e-06) to (8.0226111 8.0226106 8.0226111) with tilt (-3.4545394e-09 1.0374272e-07 3.4537976e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17965227 estimated absolute RMS force accuracy = 1.5284003e-05 estimated relative force accuracy = 1.0614153e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.10630763 -11.617261 195232.77 207714.85 195235.29 -2688.1581 5469.5089 2688.3591 -11.617261 195232.77 207714.85 195235.29 -2688.1581 5469.5089 2688.3591 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17350 ave 17350 max 17350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17350 Ave neighs/atom = 867.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6487287e-06 -6.1623579e-06 -6.6503312e-06) to (8.0246073 8.0226106 8.0226111) with tilt (-3.4545394e-09 1.0374272e-07 3.4537976e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6503312e-06) to (8.0246073 8.0246068 8.0226111) with tilt (-3.4545394e-09 1.0374272e-07 3.4537976e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4545394e-09 1.0374272e-07 3.4537976e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0374272e-07 3.4537976e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0376853e-07 3.4537976e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0376853e-07 3.4546569e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17964967 estimated absolute RMS force accuracy = 1.5283363e-05 estimated relative force accuracy = 1.0613708e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4399 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0.11175117 -11.616419 194643.63 207263.26 194646.12 -2812.7034 5541.6446 2812.9018 -11.616419 194643.63 207263.26 194646.12 -2812.7034 5541.6446 2812.9018 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17350 ave 17350 max 17350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17350 Ave neighs/atom = 867.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 198851.00037631692248 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0376853e-07 3.4546569e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0376853e-07 3.4546569e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0376853e-07 3.4546569e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0376853e-07 3.4546569e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0376853e-07 3.4546569e-09) triclinic box = (-6.6487287e-06 -6.1638912e-06 -6.6519859e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-3.4553989e-09 1.0376853e-07 3.4546569e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17964967 estimated absolute RMS force accuracy = 1.5283363e-05 estimated relative force accuracy = 1.0613708e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 4399 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4399 0 -11.616419 194643.63 207263.26 194646.12 -2812.7034 5541.6446 2812.9018 -11.616419 194643.63 207263.26 194646.12 -2812.7034 5541.6446 2812.9018 4401 0 -11.616419 194643.57 207263.17 194646.09 -2812.7042 5541.647 2812.8954 -11.616419 194643.57 207263.17 194646.09 -2812.7042 5541.647 2812.8954 Loop time of 0.0202112 on 1 procs for 2 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6164187572068 -11.6164193018628 -11.6164193018628 Force two-norm initial, final = 111.15204 111.15201 Force max component initial, final = 66.843019 66.842994 Final line search alpha, max atom move = 1.1413903e-11 7.6293945e-10 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017352 | 0.017352 | 0.017352 | 0.0 | 85.85 Bond | 8.509e-06 | 8.509e-06 | 8.509e-06 | 0.0 | 0.04 Kspace | 0.000157 | 0.000157 | 0.000157 | 0.0 | 0.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.608e-06 | 5.608e-06 | 5.608e-06 | 0.0 | 0.03 Other | | 0.001567 | | | 7.75 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17350 ave 17350 max 17350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17350 Ave neighs/atom = 867.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17964967 estimated absolute RMS force accuracy = 1.5283363e-05 estimated relative force accuracy = 1.0613708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 4401 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4401 0.11175209 -11.616419 194642.12 207249.67 194644.69 -2808.3361 5543.0594 2808.6104 -11.616419 194642.12 207249.67 194644.69 -2808.3361 5543.0594 2808.6104 4478 0.003550131 -11.617107 200197.56 212318 200198.86 -261.39695 3928.5813 261.37757 -11.617107 200197.56 212318 200198.86 -261.39695 3928.5813 261.37757 Loop time of 0.043759 on 1 procs for 77 steps with 20 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6164193018627 -11.6171060503761 -11.6171070151251 Force two-norm initial, final = 0.5099847 0.0092672078 Force max component initial, final = 0.11175209 0.003550131 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 77 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040479 | 0.040479 | 0.040479 | 0.0 | 92.50 Bond | 1.7421e-05 | 1.7421e-05 | 1.7421e-05 | 0.0 | 0.04 Kspace | 0.00037171 | 0.00037171 | 0.00037171 | 0.0 | 0.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002676 | 0.002676 | 0.002676 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002149 | | | 0.49 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17350 ave 17350 max 17350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17350 Ave neighs/atom = 867.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 100 =========================== Changing box ... triclinic box = (-6.6612539e-06 -6.2128696e-06 -6.6979854e-06) to (7.9844843 8.0246068 8.0246073) with tilt (-4.7827604e-09 1.0638846e-07 4.7821509e-09) triclinic box = (-6.6612539e-06 -6.1818052e-06 -6.6979854e-06) to (7.9844843 7.9844838 8.0246073) with tilt (-4.7827604e-09 1.0638846e-07 4.7821509e-09) triclinic box = (-6.6612539e-06 -6.1818052e-06 -6.6644954e-06) to (7.9844843 7.9844838 7.9844843) with tilt (-4.7827604e-09 1.0638846e-07 4.7821509e-09) triclinic box = (-6.6612539e-06 -6.1818052e-06 -6.6644954e-06) to (7.9844843 7.9844838 7.9844843) with tilt (-4.7588466e-09 1.0638846e-07 4.7821509e-09) triclinic box = (-6.6612539e-06 -6.1818052e-06 -6.6644954e-06) to (7.9844843 7.9844838 7.9844843) with tilt (-4.7588466e-09 1.0585652e-07 4.7821509e-09) triclinic box = (-6.6612539e-06 -6.1818052e-06 -6.6644954e-06) to (7.9844843 7.9844838 7.9844843) with tilt (-4.7588466e-09 1.0585652e-07 4.7582402e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17970198 estimated absolute RMS force accuracy = 1.529635e-05 estimated relative force accuracy = 1.0622727e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.11767671 -11.632338 212593.18 221617.41 212594.56 2420.2046 2308.7956 -2420.3285 -11.632338 212593.18 221617.41 212594.56 2420.2046 2308.7956 -2420.3285 Loop time of 4.6e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17486 ave 17486 max 17486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17486 Ave neighs/atom = 874.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6629276e-06 -6.1818052e-06 -6.6644954e-06) to (7.9864904 7.9844838 7.9844843) with tilt (-4.7588466e-09 1.0585652e-07 4.7582402e-09) triclinic box = (-6.6629276e-06 -6.1833584e-06 -6.6644954e-06) to (7.9864904 7.9864899 7.9844843) with tilt (-4.7588466e-09 1.0585652e-07 4.7582402e-09) triclinic box = (-6.6629276e-06 -6.1833584e-06 -6.6661699e-06) to (7.9864904 7.9864899 7.9864904) with tilt (-4.7588466e-09 1.0585652e-07 4.7582402e-09) triclinic box = (-6.6629276e-06 -6.1833584e-06 -6.6661699e-06) to (7.9864904 7.9864899 7.9864904) with tilt (-4.7600423e-09 1.0585652e-07 4.7582402e-09) triclinic box = (-6.6629276e-06 -6.1833584e-06 -6.6661699e-06) to (7.9864904 7.9864899 7.9864904) with tilt (-4.7600423e-09 1.0588311e-07 4.7582402e-09) triclinic box = (-6.6629276e-06 -6.1833584e-06 -6.6661699e-06) to (7.9864904 7.9864899 7.9864904) with tilt (-4.7600423e-09 1.0588311e-07 4.7594357e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17969936 estimated absolute RMS force accuracy = 1.5295695e-05 estimated relative force accuracy = 1.0622272e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.11162229 -11.631597 211959.64 221143.39 211961 2282.5361 2391.9436 -2282.6652 -11.631597 211959.64 221143.39 211961 2282.5361 2391.9436 -2282.6652 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5206 ave 5206 max 5206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17478 ave 17478 max 17478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17478 Ave neighs/atom = 873.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6646013e-06 -6.1833584e-06 -6.6661699e-06) to (7.9884966 7.9864899 7.9864904) with tilt (-4.7600423e-09 1.0588311e-07 4.7594357e-09) triclinic box = (-6.6646013e-06 -6.1849117e-06 -6.6661699e-06) to (7.9884966 7.9884961 7.9864904) with tilt (-4.7600423e-09 1.0588311e-07 4.7594357e-09) triclinic box = (-6.6646013e-06 -6.1849117e-06 -6.6678444e-06) to (7.9884966 7.9884961 7.9884966) with tilt (-4.7600423e-09 1.0588311e-07 4.7594357e-09) triclinic box = (-6.6646013e-06 -6.1849117e-06 -6.6678444e-06) to (7.9884966 7.9884961 7.9884966) with tilt (-4.761238e-09 1.0588311e-07 4.7594357e-09) triclinic box = (-6.6646013e-06 -6.1849117e-06 -6.6678444e-06) to (7.9884966 7.9884961 7.9884966) with tilt (-4.761238e-09 1.0590971e-07 4.7594357e-09) triclinic box = (-6.6646013e-06 -6.1849117e-06 -6.6678444e-06) to (7.9884966 7.9884961 7.9884966) with tilt (-4.761238e-09 1.0590971e-07 4.7606313e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17969674 estimated absolute RMS force accuracy = 1.529504e-05 estimated relative force accuracy = 1.0621818e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.10558985 -11.630857 211328.26 220670.08 211329.64 2145.3006 2474.5336 -2145.4217 -11.630857 211328.26 220670.08 211329.64 2145.3006 2474.5336 -2145.4217 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17470 ave 17470 max 17470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17470 Ave neighs/atom = 873.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.666275e-06 -6.1849117e-06 -6.6678444e-06) to (7.9905027 7.9884961 7.9884966) with tilt (-4.761238e-09 1.0590971e-07 4.7606313e-09) triclinic box = (-6.666275e-06 -6.1864649e-06 -6.6678444e-06) to (7.9905027 7.9905022 7.9884966) with tilt (-4.761238e-09 1.0590971e-07 4.7606313e-09) triclinic box = (-6.666275e-06 -6.1864649e-06 -6.6695189e-06) to (7.9905027 7.9905022 7.9905027) with tilt (-4.761238e-09 1.0590971e-07 4.7606313e-09) triclinic box = (-6.666275e-06 -6.1864649e-06 -6.6695189e-06) to (7.9905027 7.9905022 7.9905027) with tilt (-4.7624337e-09 1.0590971e-07 4.7606313e-09) triclinic box = (-6.666275e-06 -6.1864649e-06 -6.6695189e-06) to (7.9905027 7.9905022 7.9905027) with tilt (-4.7624337e-09 1.0593631e-07 4.7606313e-09) triclinic box = (-6.666275e-06 -6.1864649e-06 -6.6695189e-06) to (7.9905027 7.9905022 7.9905027) with tilt (-4.7624337e-09 1.0593631e-07 4.7618268e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17969412 estimated absolute RMS force accuracy = 1.5294386e-05 estimated relative force accuracy = 1.0621363e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.099567382 -11.63011 210698.18 220199.22 210699.53 2008.3421 2557.4406 -2008.4436 -11.63011 210698.18 220199.22 210699.53 2008.3421 2557.4406 -2008.4436 Loop time of 4.01e-07 on 1 procs for 0 steps with 20 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17460 ave 17460 max 17460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17460 Ave neighs/atom = 873 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6679487e-06 -6.1864649e-06 -6.6695189e-06) to (7.9925089 7.9905022 7.9905027) with tilt (-4.7624337e-09 1.0593631e-07 4.7618268e-09) triclinic box = (-6.6679487e-06 -6.1880181e-06 -6.6695189e-06) to (7.9925089 7.9925084 7.9905027) with tilt (-4.7624337e-09 1.0593631e-07 4.7618268e-09) triclinic box = (-6.6679487e-06 -6.1880181e-06 -6.6711934e-06) to (7.9925089 7.9925084 7.9925089) with tilt (-4.7624337e-09 1.0593631e-07 4.7618268e-09) triclinic box = (-6.6679487e-06 -6.1880181e-06 -6.6711934e-06) to (7.9925089 7.9925084 7.9925089) with tilt (-4.7636293e-09 1.0593631e-07 4.7618268e-09) triclinic box = (-6.6679487e-06 -6.1880181e-06 -6.6711934e-06) to (7.9925089 7.9925084 7.9925089) with tilt (-4.7636293e-09 1.059629e-07 4.7618268e-09) triclinic box = (-6.6679487e-06 -6.1880181e-06 -6.6711934e-06) to (7.9925089 7.9925084 7.9925089) with tilt (-4.7636293e-09 1.059629e-07 4.7630223e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796915 estimated absolute RMS force accuracy = 1.5293733e-05 estimated relative force accuracy = 1.0620909e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.093569548 -11.629367 210068.37 219727.68 210069.73 1871.773 2639.802 -1871.8834 -11.629367 210068.37 219727.68 210069.73 1871.773 2639.802 -1871.8834 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17446 ave 17446 max 17446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17446 Ave neighs/atom = 872.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6696223e-06 -6.1880181e-06 -6.6711934e-06) to (7.994515 7.9925084 7.9925089) with tilt (-4.7636293e-09 1.059629e-07 4.7630223e-09) triclinic box = (-6.6696223e-06 -6.1895713e-06 -6.6711934e-06) to (7.994515 7.9945145 7.9925089) with tilt (-4.7636293e-09 1.059629e-07 4.7630223e-09) triclinic box = (-6.6696223e-06 -6.1895713e-06 -6.6728679e-06) to (7.994515 7.9945145 7.994515) with tilt (-4.7636293e-09 1.059629e-07 4.7630223e-09) triclinic box = (-6.6696223e-06 -6.1895713e-06 -6.6728679e-06) to (7.994515 7.9945145 7.994515) with tilt (-4.764825e-09 1.059629e-07 4.7630223e-09) triclinic box = (-6.6696223e-06 -6.1895713e-06 -6.6728679e-06) to (7.994515 7.9945145 7.994515) with tilt (-4.764825e-09 1.059895e-07 4.7630223e-09) triclinic box = (-6.6696223e-06 -6.1895713e-06 -6.6728679e-06) to (7.994515 7.9945145 7.994515) with tilt (-4.764825e-09 1.059895e-07 4.7642179e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17968888 estimated absolute RMS force accuracy = 1.529308e-05 estimated relative force accuracy = 1.0620456e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.087581528 -11.628617 209440.84 219257.4 209442.17 1735.5034 2722.0278 -1735.6036 -11.628617 209440.84 219257.4 209442.17 1735.5034 2722.0278 -1735.6036 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17428 ave 17428 max 17428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17428 Ave neighs/atom = 871.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.671296e-06 -6.1895713e-06 -6.6728679e-06) to (7.9965212 7.9945145 7.994515) with tilt (-4.764825e-09 1.059895e-07 4.7642179e-09) triclinic box = (-6.671296e-06 -6.1911245e-06 -6.6728679e-06) to (7.9965212 7.9965207 7.994515) with tilt (-4.764825e-09 1.059895e-07 4.7642179e-09) triclinic box = (-6.671296e-06 -6.1911245e-06 -6.6745424e-06) to (7.9965212 7.9965207 7.9965212) with tilt (-4.764825e-09 1.059895e-07 4.7642179e-09) triclinic box = (-6.671296e-06 -6.1911245e-06 -6.6745424e-06) to (7.9965212 7.9965207 7.9965212) with tilt (-4.7660207e-09 1.059895e-07 4.7642179e-09) triclinic box = (-6.671296e-06 -6.1911245e-06 -6.6745424e-06) to (7.9965212 7.9965207 7.9965212) with tilt (-4.7660207e-09 1.060161e-07 4.7642179e-09) triclinic box = (-6.671296e-06 -6.1911245e-06 -6.6745424e-06) to (7.9965212 7.9965207 7.9965212) with tilt (-4.7660207e-09 1.060161e-07 4.7654134e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17968626 estimated absolute RMS force accuracy = 1.5292428e-05 estimated relative force accuracy = 1.0620003e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.081602869 -11.627868 208814.19 218787.11 208815.52 1599.7444 2804.6924 -1599.8345 -11.627868 208814.19 218787.11 208815.52 1599.7444 2804.6924 -1599.8345 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17422 ave 17422 max 17422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17422 Ave neighs/atom = 871.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6729697e-06 -6.1911245e-06 -6.6745424e-06) to (7.9985273 7.9965207 7.9965212) with tilt (-4.7660207e-09 1.060161e-07 4.7654134e-09) triclinic box = (-6.6729697e-06 -6.1926777e-06 -6.6745424e-06) to (7.9985273 7.9985268 7.9965212) with tilt (-4.7660207e-09 1.060161e-07 4.7654134e-09) triclinic box = (-6.6729697e-06 -6.1926777e-06 -6.6762169e-06) to (7.9985273 7.9985268 7.9985273) with tilt (-4.7660207e-09 1.060161e-07 4.7654134e-09) triclinic box = (-6.6729697e-06 -6.1926777e-06 -6.6762169e-06) to (7.9985273 7.9985268 7.9985273) with tilt (-4.7672164e-09 1.060161e-07 4.7654134e-09) triclinic box = (-6.6729697e-06 -6.1926777e-06 -6.6762169e-06) to (7.9985273 7.9985268 7.9985273) with tilt (-4.7672164e-09 1.060427e-07 4.7654134e-09) triclinic box = (-6.6729697e-06 -6.1926777e-06 -6.6762169e-06) to (7.9985273 7.9985268 7.9985273) with tilt (-4.7672164e-09 1.060427e-07 4.766609e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17968365 estimated absolute RMS force accuracy = 1.5291776e-05 estimated relative force accuracy = 1.0619551e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.075649787 -11.627112 208189.32 218318.78 208190.67 1464.3047 2886.5217 -1464.4001 -11.627112 208189.32 218318.78 208190.67 1464.3047 2886.5217 -1464.4001 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17414 ave 17414 max 17414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17414 Ave neighs/atom = 870.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6746434e-06 -6.1926777e-06 -6.6762169e-06) to (8.0005335 7.9985268 7.9985273) with tilt (-4.7672164e-09 1.060427e-07 4.766609e-09) triclinic box = (-6.6746434e-06 -6.194231e-06 -6.6762169e-06) to (8.0005335 8.000533 7.9985273) with tilt (-4.7672164e-09 1.060427e-07 4.766609e-09) triclinic box = (-6.6746434e-06 -6.194231e-06 -6.6778914e-06) to (8.0005335 8.000533 8.0005335) with tilt (-4.7672164e-09 1.060427e-07 4.766609e-09) triclinic box = (-6.6746434e-06 -6.194231e-06 -6.6778914e-06) to (8.0005335 8.000533 8.0005335) with tilt (-4.7684121e-09 1.060427e-07 4.766609e-09) triclinic box = (-6.6746434e-06 -6.194231e-06 -6.6778914e-06) to (8.0005335 8.000533 8.0005335) with tilt (-4.7684121e-09 1.0606929e-07 4.766609e-09) triclinic box = (-6.6746434e-06 -6.194231e-06 -6.6778914e-06) to (8.0005335 8.000533 8.0005335) with tilt (-4.7684121e-09 1.0606929e-07 4.7678045e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17968103 estimated absolute RMS force accuracy = 1.5291125e-05 estimated relative force accuracy = 1.0619099e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.06971029 -11.626365 207563.02 217846.82 207564.35 1328.8288 2968.1337 -1328.9028 -11.626365 207563.02 217846.82 207564.35 1328.8288 2968.1337 -1328.9028 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17406 ave 17406 max 17406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17406 Ave neighs/atom = 870.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6763171e-06 -6.194231e-06 -6.6778914e-06) to (8.0025396 8.000533 8.0005335) with tilt (-4.7684121e-09 1.0606929e-07 4.7678045e-09) triclinic box = (-6.6763171e-06 -6.1957842e-06 -6.6778914e-06) to (8.0025396 8.0025391 8.0005335) with tilt (-4.7684121e-09 1.0606929e-07 4.7678045e-09) triclinic box = (-6.6763171e-06 -6.1957842e-06 -6.6795659e-06) to (8.0025396 8.0025391 8.0025396) with tilt (-4.7684121e-09 1.0606929e-07 4.7678045e-09) triclinic box = (-6.6763171e-06 -6.1957842e-06 -6.6795659e-06) to (8.0025396 8.0025391 8.0025396) with tilt (-4.7696078e-09 1.0606929e-07 4.7678045e-09) triclinic box = (-6.6763171e-06 -6.1957842e-06 -6.6795659e-06) to (8.0025396 8.0025391 8.0025396) with tilt (-4.7696078e-09 1.0609589e-07 4.7678045e-09) triclinic box = (-6.6763171e-06 -6.1957842e-06 -6.6795659e-06) to (8.0025396 8.0025391 8.0025396) with tilt (-4.7696078e-09 1.0609589e-07 4.769e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17967841 estimated absolute RMS force accuracy = 1.5290475e-05 estimated relative force accuracy = 1.0618647e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.06378296 -11.625596 206942.31 217381.34 206943.64 1194.2772 3049.476 -1194.3518 -11.625596 206942.31 217381.34 206943.64 1194.2772 3049.476 -1194.3518 Loop time of 4.1e-07 on 1 procs for 0 steps with 20 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17406 ave 17406 max 17406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17406 Ave neighs/atom = 870.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6779907e-06 -6.1957842e-06 -6.6795659e-06) to (8.0045458 8.0025391 8.0025396) with tilt (-4.7696078e-09 1.0609589e-07 4.769e-09) triclinic box = (-6.6779907e-06 -6.1973374e-06 -6.6795659e-06) to (8.0045458 8.0045453 8.0025396) with tilt (-4.7696078e-09 1.0609589e-07 4.769e-09) triclinic box = (-6.6779907e-06 -6.1973374e-06 -6.6812404e-06) to (8.0045458 8.0045453 8.0045458) with tilt (-4.7696078e-09 1.0609589e-07 4.769e-09) triclinic box = (-6.6779907e-06 -6.1973374e-06 -6.6812404e-06) to (8.0045458 8.0045453 8.0045458) with tilt (-4.7708035e-09 1.0609589e-07 4.769e-09) triclinic box = (-6.6779907e-06 -6.1973374e-06 -6.6812404e-06) to (8.0045458 8.0045453 8.0045458) with tilt (-4.7708035e-09 1.0612249e-07 4.769e-09) triclinic box = (-6.6779907e-06 -6.1973374e-06 -6.6812404e-06) to (8.0045458 8.0045453 8.0045458) with tilt (-4.7708035e-09 1.0612249e-07 4.7701956e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796758 estimated absolute RMS force accuracy = 1.5289825e-05 estimated relative force accuracy = 1.0618196e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.057870882 -11.624835 206322.51 216916.11 206323.82 1059.7757 3130.4696 -1059.8345 -11.624835 206322.51 216916.11 206323.82 1059.7757 3130.4696 -1059.8345 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17398 ave 17398 max 17398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17398 Ave neighs/atom = 869.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6796644e-06 -6.1973374e-06 -6.6812404e-06) to (8.0065519 8.0045453 8.0045458) with tilt (-4.7708035e-09 1.0612249e-07 4.7701956e-09) triclinic box = (-6.6796644e-06 -6.1988906e-06 -6.6812404e-06) to (8.0065519 8.0065515 8.0045458) with tilt (-4.7708035e-09 1.0612249e-07 4.7701956e-09) triclinic box = (-6.6796644e-06 -6.1988906e-06 -6.6829149e-06) to (8.0065519 8.0065515 8.0065519) with tilt (-4.7708035e-09 1.0612249e-07 4.7701956e-09) triclinic box = (-6.6796644e-06 -6.1988906e-06 -6.6829149e-06) to (8.0065519 8.0065515 8.0065519) with tilt (-4.7719992e-09 1.0612249e-07 4.7701956e-09) triclinic box = (-6.6796644e-06 -6.1988906e-06 -6.6829149e-06) to (8.0065519 8.0065515 8.0065519) with tilt (-4.7719992e-09 1.0614908e-07 4.7701956e-09) triclinic box = (-6.6796644e-06 -6.1988906e-06 -6.6829149e-06) to (8.0065519 8.0065515 8.0065519) with tilt (-4.7719992e-09 1.0614908e-07 4.7713911e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17967318 estimated absolute RMS force accuracy = 1.5289176e-05 estimated relative force accuracy = 1.0617745e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.051981676 -11.624081 205702.93 216451.28 205704.24 925.54391 3211.3175 -925.60383 -11.624081 205702.93 216451.28 205704.24 925.54391 3211.3175 -925.60383 Loop time of 4.2e-07 on 1 procs for 0 steps with 20 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17390 ave 17390 max 17390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17390 Ave neighs/atom = 869.5 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6813381e-06 -6.1988906e-06 -6.6829149e-06) to (8.0085581 8.0065515 8.0065519) with tilt (-4.7719992e-09 1.0614908e-07 4.7713911e-09) triclinic box = (-6.6813381e-06 -6.2004438e-06 -6.6829149e-06) to (8.0085581 8.0085576 8.0065519) with tilt (-4.7719992e-09 1.0614908e-07 4.7713911e-09) triclinic box = (-6.6813381e-06 -6.2004438e-06 -6.6845894e-06) to (8.0085581 8.0085576 8.0085581) with tilt (-4.7719992e-09 1.0614908e-07 4.7713911e-09) triclinic box = (-6.6813381e-06 -6.2004438e-06 -6.6845894e-06) to (8.0085581 8.0085576 8.0085581) with tilt (-4.7731949e-09 1.0614908e-07 4.7713911e-09) triclinic box = (-6.6813381e-06 -6.2004438e-06 -6.6845894e-06) to (8.0085581 8.0085576 8.0085581) with tilt (-4.7731949e-09 1.0617568e-07 4.7713911e-09) triclinic box = (-6.6813381e-06 -6.2004438e-06 -6.6845894e-06) to (8.0085581 8.0085576 8.0085581) with tilt (-4.7731949e-09 1.0617568e-07 4.7725866e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17967057 estimated absolute RMS force accuracy = 1.5288527e-05 estimated relative force accuracy = 1.0617295e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.046099629 -11.623315 205085.68 215988.48 205086.99 792.1367 3291.9065 -792.19205 -11.623315 205085.68 215988.48 205086.99 792.1367 3291.9065 -792.19205 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6830118e-06 -6.2004438e-06 -6.6845894e-06) to (8.0105642 8.0085576 8.0085581) with tilt (-4.7731949e-09 1.0617568e-07 4.7725866e-09) triclinic box = (-6.6830118e-06 -6.2019971e-06 -6.6845894e-06) to (8.0105642 8.0105638 8.0085581) with tilt (-4.7731949e-09 1.0617568e-07 4.7725866e-09) triclinic box = (-6.6830118e-06 -6.2019971e-06 -6.6862639e-06) to (8.0105642 8.0105638 8.0105642) with tilt (-4.7731949e-09 1.0617568e-07 4.7725866e-09) triclinic box = (-6.6830118e-06 -6.2019971e-06 -6.6862639e-06) to (8.0105642 8.0105638 8.0105642) with tilt (-4.7743906e-09 1.0617568e-07 4.7725866e-09) triclinic box = (-6.6830118e-06 -6.2019971e-06 -6.6862639e-06) to (8.0105642 8.0105638 8.0105642) with tilt (-4.7743906e-09 1.0620228e-07 4.7725866e-09) triclinic box = (-6.6830118e-06 -6.2019971e-06 -6.6862639e-06) to (8.0105642 8.0105638 8.0105642) with tilt (-4.7743906e-09 1.0620228e-07 4.7737822e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17966795 estimated absolute RMS force accuracy = 1.528788e-05 estimated relative force accuracy = 1.0616845e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.040235729 -11.622539 204470.28 215527.07 204471.59 659.52331 3372.1965 -659.56973 -11.622539 204470.28 215527.07 204471.59 659.52331 3372.1965 -659.56973 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6846855e-06 -6.2019971e-06 -6.6862639e-06) to (8.0125704 8.0105638 8.0105642) with tilt (-4.7743906e-09 1.0620228e-07 4.7737822e-09) triclinic box = (-6.6846855e-06 -6.2035503e-06 -6.6862639e-06) to (8.0125704 8.0125699 8.0105642) with tilt (-4.7743906e-09 1.0620228e-07 4.7737822e-09) triclinic box = (-6.6846855e-06 -6.2035503e-06 -6.6879384e-06) to (8.0125704 8.0125699 8.0125704) with tilt (-4.7743906e-09 1.0620228e-07 4.7737822e-09) triclinic box = (-6.6846855e-06 -6.2035503e-06 -6.6879384e-06) to (8.0125704 8.0125699 8.0125704) with tilt (-4.7755862e-09 1.0620228e-07 4.7737822e-09) triclinic box = (-6.6846855e-06 -6.2035503e-06 -6.6879384e-06) to (8.0125704 8.0125699 8.0125704) with tilt (-4.7755862e-09 1.0622888e-07 4.7737822e-09) triclinic box = (-6.6846855e-06 -6.2035503e-06 -6.6879384e-06) to (8.0125704 8.0125699 8.0125704) with tilt (-4.7755862e-09 1.0622888e-07 4.7749777e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17966534 estimated absolute RMS force accuracy = 1.5287232e-05 estimated relative force accuracy = 1.0616395e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.034388809 -11.621771 203856.25 215066.37 203857.54 526.94465 3452.0927 -526.98254 -11.621771 203856.25 215066.37 203857.54 526.94465 3452.0927 -526.98254 Loop time of 4.5e-07 on 1 procs for 0 steps with 20 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6863592e-06 -6.2035503e-06 -6.6879384e-06) to (8.0145765 8.0125699 8.0125704) with tilt (-4.7755862e-09 1.0622888e-07 4.7749777e-09) triclinic box = (-6.6863592e-06 -6.2051035e-06 -6.6879384e-06) to (8.0145765 8.0145761 8.0125704) with tilt (-4.7755862e-09 1.0622888e-07 4.7749777e-09) triclinic box = (-6.6863592e-06 -6.2051035e-06 -6.6896129e-06) to (8.0145765 8.0145761 8.0145765) with tilt (-4.7755862e-09 1.0622888e-07 4.7749777e-09) triclinic box = (-6.6863592e-06 -6.2051035e-06 -6.6896129e-06) to (8.0145765 8.0145761 8.0145765) with tilt (-4.7767819e-09 1.0622888e-07 4.7749777e-09) triclinic box = (-6.6863592e-06 -6.2051035e-06 -6.6896129e-06) to (8.0145765 8.0145761 8.0145765) with tilt (-4.7767819e-09 1.0625547e-07 4.7749777e-09) triclinic box = (-6.6863592e-06 -6.2051035e-06 -6.6896129e-06) to (8.0145765 8.0145761 8.0145765) with tilt (-4.7767819e-09 1.0625547e-07 4.7761733e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17966273 estimated absolute RMS force accuracy = 1.5286586e-05 estimated relative force accuracy = 1.0615946e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.028554326 -11.621005 203242.04 214605.45 203243.35 394.70311 3531.9371 -394.7394 -11.621005 203242.04 214605.45 203243.35 394.70311 3531.9371 -394.7394 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6880328e-06 -6.2051035e-06 -6.6896129e-06) to (8.0165827 8.0145761 8.0145765) with tilt (-4.7767819e-09 1.0625547e-07 4.7761733e-09) triclinic box = (-6.6880328e-06 -6.2066567e-06 -6.6896129e-06) to (8.0165827 8.0165822 8.0145765) with tilt (-4.7767819e-09 1.0625547e-07 4.7761733e-09) triclinic box = (-6.6880328e-06 -6.2066567e-06 -6.6912874e-06) to (8.0165827 8.0165822 8.0165827) with tilt (-4.7767819e-09 1.0625547e-07 4.7761733e-09) triclinic box = (-6.6880328e-06 -6.2066567e-06 -6.6912874e-06) to (8.0165827 8.0165822 8.0165827) with tilt (-4.7779776e-09 1.0625547e-07 4.7761733e-09) triclinic box = (-6.6880328e-06 -6.2066567e-06 -6.6912874e-06) to (8.0165827 8.0165822 8.0165827) with tilt (-4.7779776e-09 1.0628207e-07 4.7761733e-09) triclinic box = (-6.6880328e-06 -6.2066567e-06 -6.6912874e-06) to (8.0165827 8.0165822 8.0165827) with tilt (-4.7779776e-09 1.0628207e-07 4.7773688e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17966012 estimated absolute RMS force accuracy = 1.528594e-05 estimated relative force accuracy = 1.0615498e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.022738638 -11.620226 202630.51 214146.15 202631.81 262.89482 3611.7278 -262.92515 -11.620226 202630.51 214146.15 202631.81 262.89482 3611.7278 -262.92515 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6897065e-06 -6.2066567e-06 -6.6912874e-06) to (8.0185888 8.0165822 8.0165827) with tilt (-4.7779776e-09 1.0628207e-07 4.7773688e-09) triclinic box = (-6.6897065e-06 -6.2082099e-06 -6.6912874e-06) to (8.0185888 8.0185884 8.0165827) with tilt (-4.7779776e-09 1.0628207e-07 4.7773688e-09) triclinic box = (-6.6897065e-06 -6.2082099e-06 -6.6929619e-06) to (8.0185888 8.0185884 8.0185888) with tilt (-4.7779776e-09 1.0628207e-07 4.7773688e-09) triclinic box = (-6.6897065e-06 -6.2082099e-06 -6.6929619e-06) to (8.0185888 8.0185884 8.0185888) with tilt (-4.7791733e-09 1.0628207e-07 4.7773688e-09) triclinic box = (-6.6897065e-06 -6.2082099e-06 -6.6929619e-06) to (8.0185888 8.0185884 8.0185888) with tilt (-4.7791733e-09 1.0630867e-07 4.7773688e-09) triclinic box = (-6.6897065e-06 -6.2082099e-06 -6.6929619e-06) to (8.0185888 8.0185884 8.0185888) with tilt (-4.7791733e-09 1.0630867e-07 4.7785643e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796575 estimated absolute RMS force accuracy = 1.5285295e-05 estimated relative force accuracy = 1.061505e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.016927915 -11.619451 202020.44 213688.11 202021.73 131.26525 3691.6287 -131.28253 -11.619451 202020.44 213688.11 202021.73 131.26525 3691.6287 -131.28253 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6913802e-06 -6.2082099e-06 -6.6929619e-06) to (8.020595 8.0185884 8.0185888) with tilt (-4.7791733e-09 1.0630867e-07 4.7785643e-09) triclinic box = (-6.6913802e-06 -6.2097631e-06 -6.6929619e-06) to (8.020595 8.0205945 8.0185888) with tilt (-4.7791733e-09 1.0630867e-07 4.7785643e-09) triclinic box = (-6.6913802e-06 -6.2097631e-06 -6.6946364e-06) to (8.020595 8.0205945 8.020595) with tilt (-4.7791733e-09 1.0630867e-07 4.7785643e-09) triclinic box = (-6.6913802e-06 -6.2097631e-06 -6.6946364e-06) to (8.020595 8.0205945 8.020595) with tilt (-4.780369e-09 1.0630867e-07 4.7785643e-09) triclinic box = (-6.6913802e-06 -6.2097631e-06 -6.6946364e-06) to (8.020595 8.0205945 8.020595) with tilt (-4.780369e-09 1.0633526e-07 4.7785643e-09) triclinic box = (-6.6913802e-06 -6.2097631e-06 -6.6946364e-06) to (8.020595 8.0205945 8.020595) with tilt (-4.780369e-09 1.0633526e-07 4.7797599e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17965489 estimated absolute RMS force accuracy = 1.528465e-05 estimated relative force accuracy = 1.0614602e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.011147082 -11.618667 201411.76 213230.59 201413.02 0.03175122 3770.6943 -0.053522128 -11.618667 201411.76 213230.59 201413.02 0.03175122 3770.6943 -0.053522128 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6930539e-06 -6.2097631e-06 -6.6946364e-06) to (8.0226011 8.0205945 8.020595) with tilt (-4.780369e-09 1.0633526e-07 4.7797599e-09) triclinic box = (-6.6930539e-06 -6.2113164e-06 -6.6946364e-06) to (8.0226011 8.0226007 8.020595) with tilt (-4.780369e-09 1.0633526e-07 4.7797599e-09) triclinic box = (-6.6930539e-06 -6.2113164e-06 -6.6963109e-06) to (8.0226011 8.0226007 8.0226012) with tilt (-4.780369e-09 1.0633526e-07 4.7797599e-09) triclinic box = (-6.6930539e-06 -6.2113164e-06 -6.6963109e-06) to (8.0226011 8.0226007 8.0226012) with tilt (-4.7815647e-09 1.0633526e-07 4.7797599e-09) triclinic box = (-6.6930539e-06 -6.2113164e-06 -6.6963109e-06) to (8.0226011 8.0226007 8.0226012) with tilt (-4.7815647e-09 1.0636186e-07 4.7797599e-09) triclinic box = (-6.6930539e-06 -6.2113164e-06 -6.6963109e-06) to (8.0226011 8.0226007 8.0226012) with tilt (-4.7815647e-09 1.0636186e-07 4.7809554e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17965228 estimated absolute RMS force accuracy = 1.5284006e-05 estimated relative force accuracy = 1.0614155e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.0053736294 -11.617892 200803.85 212773.64 200805.13 -130.81026 3849.7163 130.80653 -11.617892 200803.85 212773.64 200805.13 -130.81026 3849.7163 130.80653 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17374 ave 17374 max 17374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17374 Ave neighs/atom = 868.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6947276e-06 -6.2113164e-06 -6.6963109e-06) to (8.0246073 8.0226007 8.0226012) with tilt (-4.7815647e-09 1.0636186e-07 4.7809554e-09) triclinic box = (-6.6947276e-06 -6.2128696e-06 -6.6963109e-06) to (8.0246073 8.0246068 8.0226012) with tilt (-4.7815647e-09 1.0636186e-07 4.7809554e-09) triclinic box = (-6.6947276e-06 -6.2128696e-06 -6.6979854e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-4.7815647e-09 1.0636186e-07 4.7809554e-09) triclinic box = (-6.6947276e-06 -6.2128696e-06 -6.6979854e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-4.7827604e-09 1.0636186e-07 4.7809554e-09) triclinic box = (-6.6947276e-06 -6.2128696e-06 -6.6979854e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-4.7827604e-09 1.0638846e-07 4.7809554e-09) triclinic box = (-6.6947276e-06 -6.2128696e-06 -6.6979854e-06) to (8.0246073 8.0246068 8.0246073) with tilt (-4.7827604e-09 1.0638846e-07 4.7821509e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17964967 estimated absolute RMS force accuracy = 1.5283363e-05 estimated relative force accuracy = 1.0613708e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.003550131 -11.617107 200197.56 212318 200198.86 -261.39695 3928.5813 261.37757 -11.617107 200197.56 212318 200198.86 -261.39695 3928.5813 261.37757 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17356 ave 17356 max 17356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17356 Ave neighs/atom = 867.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6964012e-06 -6.2128696e-06 -6.6979854e-06) to (8.0266135 8.0246068 8.0246073) with tilt (-4.7827604e-09 1.0638846e-07 4.7821509e-09) triclinic box = (-6.6964012e-06 -6.2144228e-06 -6.6979854e-06) to (8.0266135 8.026613 8.0246073) with tilt (-4.7827604e-09 1.0638846e-07 4.7821509e-09) triclinic box = (-6.6964012e-06 -6.2144228e-06 -6.6996599e-06) to (8.0266135 8.026613 8.0266135) with tilt (-4.7827604e-09 1.0638846e-07 4.7821509e-09) triclinic box = (-6.6964012e-06 -6.2144228e-06 -6.6996599e-06) to (8.0266135 8.026613 8.0266135) with tilt (-4.7839561e-09 1.0638846e-07 4.7821509e-09) triclinic box = (-6.6964012e-06 -6.2144228e-06 -6.6996599e-06) to (8.0266135 8.026613 8.0266135) with tilt (-4.7839561e-09 1.0641505e-07 4.7821509e-09) triclinic box = (-6.6964012e-06 -6.2144228e-06 -6.6996599e-06) to (8.0266135 8.026613 8.0266135) with tilt (-4.7839561e-09 1.0641505e-07 4.7833465e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17964706 estimated absolute RMS force accuracy = 1.528272e-05 estimated relative force accuracy = 1.0613261e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.0080587822 -11.616315 199593.32 211863.66 199594.6 -391.48594 4007.1124 391.4802 -11.616315 199593.32 211863.66 199594.6 -391.48594 4007.1124 391.4802 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17356 ave 17356 max 17356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17356 Ave neighs/atom = 867.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6980749e-06 -6.2144228e-06 -6.6996599e-06) to (8.0286196 8.026613 8.0266135) with tilt (-4.7839561e-09 1.0641505e-07 4.7833465e-09) triclinic box = (-6.6980749e-06 -6.215976e-06 -6.6996599e-06) to (8.0286196 8.0286191 8.0266135) with tilt (-4.7839561e-09 1.0641505e-07 4.7833465e-09) triclinic box = (-6.6980749e-06 -6.215976e-06 -6.7013344e-06) to (8.0286196 8.0286191 8.0286196) with tilt (-4.7839561e-09 1.0641505e-07 4.7833465e-09) triclinic box = (-6.6980749e-06 -6.215976e-06 -6.7013344e-06) to (8.0286196 8.0286191 8.0286196) with tilt (-4.7851518e-09 1.0641505e-07 4.7833465e-09) triclinic box = (-6.6980749e-06 -6.215976e-06 -6.7013344e-06) to (8.0286196 8.0286191 8.0286196) with tilt (-4.7851518e-09 1.0644165e-07 4.7833465e-09) triclinic box = (-6.6980749e-06 -6.215976e-06 -6.7013344e-06) to (8.0286196 8.0286191 8.0286196) with tilt (-4.7851518e-09 1.0644165e-07 4.784542e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17964446 estimated absolute RMS force accuracy = 1.5282078e-05 estimated relative force accuracy = 1.0612816e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.013677531 -11.61553 198990.37 211409.86 198991.62 -521.09769 4085.2833 521.10686 -11.61553 198990.37 211409.86 198991.62 -521.09769 4085.2833 521.10686 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17348 ave 17348 max 17348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17348 Ave neighs/atom = 867.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.6997486e-06 -6.215976e-06 -6.7013344e-06) to (8.0306258 8.0286191 8.0286196) with tilt (-4.7851518e-09 1.0644165e-07 4.784542e-09) triclinic box = (-6.6997486e-06 -6.2175292e-06 -6.7013344e-06) to (8.0306258 8.0306253 8.0286196) with tilt (-4.7851518e-09 1.0644165e-07 4.784542e-09) triclinic box = (-6.6997486e-06 -6.2175292e-06 -6.7030089e-06) to (8.0306258 8.0306253 8.0306258) with tilt (-4.7851518e-09 1.0644165e-07 4.784542e-09) triclinic box = (-6.6997486e-06 -6.2175292e-06 -6.7030089e-06) to (8.0306258 8.0306253 8.0306258) with tilt (-4.7863475e-09 1.0644165e-07 4.784542e-09) triclinic box = (-6.6997486e-06 -6.2175292e-06 -6.7030089e-06) to (8.0306258 8.0306253 8.0306258) with tilt (-4.7863475e-09 1.0646825e-07 4.784542e-09) triclinic box = (-6.6997486e-06 -6.2175292e-06 -6.7030089e-06) to (8.0306258 8.0306253 8.0306258) with tilt (-4.7863475e-09 1.0646825e-07 4.7857376e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17964185 estimated absolute RMS force accuracy = 1.5281436e-05 estimated relative force accuracy = 1.061237e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.019390193 -11.614747 198387.77 210956.42 198389.04 -650.65988 4163.2999 650.67597 -11.614747 198387.77 210956.42 198389.04 -650.65988 4163.2999 650.67597 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17334 ave 17334 max 17334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17334 Ave neighs/atom = 866.7 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7014223e-06 -6.2175292e-06 -6.7030089e-06) to (8.0326319 8.0306253 8.0306258) with tilt (-4.7863475e-09 1.0646825e-07 4.7857376e-09) triclinic box = (-6.7014223e-06 -6.2190824e-06 -6.7030089e-06) to (8.0326319 8.0326314 8.0306258) with tilt (-4.7863475e-09 1.0646825e-07 4.7857376e-09) triclinic box = (-6.7014223e-06 -6.2190824e-06 -6.7046833e-06) to (8.0326319 8.0326314 8.0326319) with tilt (-4.7863475e-09 1.0646825e-07 4.7857376e-09) triclinic box = (-6.7014223e-06 -6.2190824e-06 -6.7046833e-06) to (8.0326319 8.0326314 8.0326319) with tilt (-4.7875432e-09 1.0646825e-07 4.7857376e-09) triclinic box = (-6.7014223e-06 -6.2190824e-06 -6.7046833e-06) to (8.0326319 8.0326314 8.0326319) with tilt (-4.7875432e-09 1.0649485e-07 4.7857376e-09) triclinic box = (-6.7014223e-06 -6.2190824e-06 -6.7046833e-06) to (8.0326319 8.0326314 8.0326319) with tilt (-4.7875432e-09 1.0649485e-07 4.7869331e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17963924 estimated absolute RMS force accuracy = 1.5280795e-05 estimated relative force accuracy = 1.0611925e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.025087328 -11.613946 197787.58 210504.72 197788.84 -779.49977 4241.0097 779.53218 -11.613946 197787.58 210504.72 197788.84 -779.49977 4241.0097 779.53218 Loop time of 4.4e-07 on 1 procs for 0 steps with 20 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17324 ave 17324 max 17324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17324 Ave neighs/atom = 866.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.703096e-06 -6.2190824e-06 -6.7046833e-06) to (8.0346381 8.0326314 8.0326319) with tilt (-4.7875432e-09 1.0649485e-07 4.7869331e-09) triclinic box = (-6.703096e-06 -6.2206357e-06 -6.7046833e-06) to (8.0346381 8.0346376 8.0326319) with tilt (-4.7875432e-09 1.0649485e-07 4.7869331e-09) triclinic box = (-6.703096e-06 -6.2206357e-06 -6.7063578e-06) to (8.0346381 8.0346376 8.0346381) with tilt (-4.7875432e-09 1.0649485e-07 4.7869331e-09) triclinic box = (-6.703096e-06 -6.2206357e-06 -6.7063578e-06) to (8.0346381 8.0346376 8.0346381) with tilt (-4.7887388e-09 1.0649485e-07 4.7869331e-09) triclinic box = (-6.703096e-06 -6.2206357e-06 -6.7063578e-06) to (8.0346381 8.0346376 8.0346381) with tilt (-4.7887388e-09 1.0652144e-07 4.7869331e-09) triclinic box = (-6.703096e-06 -6.2206357e-06 -6.7063578e-06) to (8.0346381 8.0346376 8.0346381) with tilt (-4.7887388e-09 1.0652144e-07 4.7881286e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17963663 estimated absolute RMS force accuracy = 1.5280155e-05 estimated relative force accuracy = 1.061148e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.030762496 -11.613148 197188.63 210054.11 197189.89 -908.25282 4318.6695 908.27681 -11.613148 197188.63 210054.11 197189.89 -908.25282 4318.6695 908.27681 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17324 ave 17324 max 17324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17324 Ave neighs/atom = 866.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7047697e-06 -6.2206357e-06 -6.7063578e-06) to (8.0366442 8.0346376 8.0346381) with tilt (-4.7887388e-09 1.0652144e-07 4.7881286e-09) triclinic box = (-6.7047697e-06 -6.2221889e-06 -6.7063578e-06) to (8.0366442 8.0366437 8.0346381) with tilt (-4.7887388e-09 1.0652144e-07 4.7881286e-09) triclinic box = (-6.7047697e-06 -6.2221889e-06 -6.7080323e-06) to (8.0366442 8.0366437 8.0366442) with tilt (-4.7887388e-09 1.0652144e-07 4.7881286e-09) triclinic box = (-6.7047697e-06 -6.2221889e-06 -6.7080323e-06) to (8.0366442 8.0366437 8.0366442) with tilt (-4.7899345e-09 1.0652144e-07 4.7881286e-09) triclinic box = (-6.7047697e-06 -6.2221889e-06 -6.7080323e-06) to (8.0366442 8.0366437 8.0366442) with tilt (-4.7899345e-09 1.0654804e-07 4.7881286e-09) triclinic box = (-6.7047697e-06 -6.2221889e-06 -6.7080323e-06) to (8.0366442 8.0366437 8.0366442) with tilt (-4.7899345e-09 1.0654804e-07 4.7893242e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17963403 estimated absolute RMS force accuracy = 1.5279515e-05 estimated relative force accuracy = 1.0611036e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.036430793 -11.612355 196590.52 209603.92 196591.77 -1036.5129 4395.8349 1036.5365 -11.612355 196590.52 209603.92 196591.77 -1036.5129 4395.8349 1036.5365 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17308 Ave neighs/atom = 865.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7064433e-06 -6.2221889e-06 -6.7080323e-06) to (8.0386504 8.0366437 8.0366442) with tilt (-4.7899345e-09 1.0654804e-07 4.7893242e-09) triclinic box = (-6.7064433e-06 -6.2237421e-06 -6.7080323e-06) to (8.0386504 8.0386499 8.0366442) with tilt (-4.7899345e-09 1.0654804e-07 4.7893242e-09) triclinic box = (-6.7064433e-06 -6.2237421e-06 -6.7097068e-06) to (8.0386504 8.0386499 8.0386504) with tilt (-4.7899345e-09 1.0654804e-07 4.7893242e-09) triclinic box = (-6.7064433e-06 -6.2237421e-06 -6.7097068e-06) to (8.0386504 8.0386499 8.0386504) with tilt (-4.7911302e-09 1.0654804e-07 4.7893242e-09) triclinic box = (-6.7064433e-06 -6.2237421e-06 -6.7097068e-06) to (8.0386504 8.0386499 8.0386504) with tilt (-4.7911302e-09 1.0657464e-07 4.7893242e-09) triclinic box = (-6.7064433e-06 -6.2237421e-06 -6.7097068e-06) to (8.0386504 8.0386499 8.0386504) with tilt (-4.7911302e-09 1.0657464e-07 4.7905197e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17963142 estimated absolute RMS force accuracy = 1.5278876e-05 estimated relative force accuracy = 1.0610592e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.042078402 -11.611556 195994.02 209154.56 195995.27 -1164.4147 4472.9851 1164.4516 -11.611556 195994.02 209154.56 195995.27 -1164.4147 4472.9851 1164.4516 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17284 ave 17284 max 17284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17284 Ave neighs/atom = 864.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.708117e-06 -6.2237421e-06 -6.7097068e-06) to (8.0406565 8.0386499 8.0386504) with tilt (-4.7911302e-09 1.0657464e-07 4.7905197e-09) triclinic box = (-6.708117e-06 -6.2252953e-06 -6.7097068e-06) to (8.0406565 8.040656 8.0386504) with tilt (-4.7911302e-09 1.0657464e-07 4.7905197e-09) triclinic box = (-6.708117e-06 -6.2252953e-06 -6.7113813e-06) to (8.0406565 8.040656 8.0406565) with tilt (-4.7911302e-09 1.0657464e-07 4.7905197e-09) triclinic box = (-6.708117e-06 -6.2252953e-06 -6.7113813e-06) to (8.0406565 8.040656 8.0406565) with tilt (-4.7923259e-09 1.0657464e-07 4.7905197e-09) triclinic box = (-6.708117e-06 -6.2252953e-06 -6.7113813e-06) to (8.0406565 8.040656 8.0406565) with tilt (-4.7923259e-09 1.0660123e-07 4.7905197e-09) triclinic box = (-6.708117e-06 -6.2252953e-06 -6.7113813e-06) to (8.0406565 8.040656 8.0406565) with tilt (-4.7923259e-09 1.0660123e-07 4.7917152e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17962882 estimated absolute RMS force accuracy = 1.5278238e-05 estimated relative force accuracy = 1.0610149e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.047717594 -11.610754 195399.41 208706.82 195400.66 -1291.9162 4549.9615 1291.96 -11.610754 195399.41 208706.82 195400.66 -1291.9162 4549.9615 1291.96 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5008 ave 5008 max 5008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17248 ave 17248 max 17248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17248 Ave neighs/atom = 862.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7097907e-06 -6.2252953e-06 -6.7113813e-06) to (8.0426627 8.040656 8.0406565) with tilt (-4.7923259e-09 1.0660123e-07 4.7917152e-09) triclinic box = (-6.7097907e-06 -6.2268485e-06 -6.7113813e-06) to (8.0426627 8.0426622 8.0406565) with tilt (-4.7923259e-09 1.0660123e-07 4.7917152e-09) triclinic box = (-6.7097907e-06 -6.2268485e-06 -6.7130558e-06) to (8.0426627 8.0426622 8.0426627) with tilt (-4.7923259e-09 1.0660123e-07 4.7917152e-09) triclinic box = (-6.7097907e-06 -6.2268485e-06 -6.7130558e-06) to (8.0426627 8.0426622 8.0426627) with tilt (-4.7935216e-09 1.0660123e-07 4.7917152e-09) triclinic box = (-6.7097907e-06 -6.2268485e-06 -6.7130558e-06) to (8.0426627 8.0426622 8.0426627) with tilt (-4.7935216e-09 1.0662783e-07 4.7917152e-09) triclinic box = (-6.7097907e-06 -6.2268485e-06 -6.7130558e-06) to (8.0426627 8.0426622 8.0426627) with tilt (-4.7935216e-09 1.0662783e-07 4.7929108e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17962621 estimated absolute RMS force accuracy = 1.52776e-05 estimated relative force accuracy = 1.0609706e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.053332045 -11.609941 194806.69 208260.23 194807.92 -1418.8262 4626.1894 1418.8698 -11.609941 194806.69 208260.23 194807.92 -1418.8262 4626.1894 1418.8698 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5008 ave 5008 max 5008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17248 ave 17248 max 17248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17248 Ave neighs/atom = 862.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7114644e-06 -6.2268485e-06 -6.7130558e-06) to (8.0446688 8.0426622 8.0426627) with tilt (-4.7935216e-09 1.0662783e-07 4.7929108e-09) triclinic box = (-6.7114644e-06 -6.2284017e-06 -6.7130558e-06) to (8.0446688 8.0446683 8.0426627) with tilt (-4.7935216e-09 1.0662783e-07 4.7929108e-09) triclinic box = (-6.7114644e-06 -6.2284017e-06 -6.7147303e-06) to (8.0446688 8.0446683 8.0446688) with tilt (-4.7935216e-09 1.0662783e-07 4.7929108e-09) triclinic box = (-6.7114644e-06 -6.2284017e-06 -6.7147303e-06) to (8.0446688 8.0446683 8.0446688) with tilt (-4.7947173e-09 1.0662783e-07 4.7929108e-09) triclinic box = (-6.7114644e-06 -6.2284017e-06 -6.7147303e-06) to (8.0446688 8.0446683 8.0446688) with tilt (-4.7947173e-09 1.0665443e-07 4.7929108e-09) triclinic box = (-6.7114644e-06 -6.2284017e-06 -6.7147303e-06) to (8.0446688 8.0446683 8.0446688) with tilt (-4.7947173e-09 1.0665443e-07 4.7941063e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17962361 estimated absolute RMS force accuracy = 1.5276963e-05 estimated relative force accuracy = 1.0609263e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.058943131 -11.60914 194214.48 207814.29 194215.73 -1545.8613 4702.7537 1545.9099 -11.60914 194214.48 207814.29 194215.73 -1545.8613 4702.7537 1545.9099 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5008 ave 5008 max 5008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17232 ave 17232 max 17232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17232 Ave neighs/atom = 861.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7131381e-06 -6.2284017e-06 -6.7147303e-06) to (8.046675 8.0446683 8.0446688) with tilt (-4.7947173e-09 1.0665443e-07 4.7941063e-09) triclinic box = (-6.7131381e-06 -6.229955e-06 -6.7147303e-06) to (8.046675 8.0466745 8.0446688) with tilt (-4.7947173e-09 1.0665443e-07 4.7941063e-09) triclinic box = (-6.7131381e-06 -6.229955e-06 -6.7164048e-06) to (8.046675 8.0466745 8.046675) with tilt (-4.7947173e-09 1.0665443e-07 4.7941063e-09) triclinic box = (-6.7131381e-06 -6.229955e-06 -6.7164048e-06) to (8.046675 8.0466745 8.046675) with tilt (-4.795913e-09 1.0665443e-07 4.7941063e-09) triclinic box = (-6.7131381e-06 -6.229955e-06 -6.7164048e-06) to (8.046675 8.0466745 8.046675) with tilt (-4.795913e-09 1.0668103e-07 4.7941063e-09) triclinic box = (-6.7131381e-06 -6.229955e-06 -6.7164048e-06) to (8.046675 8.0466745 8.046675) with tilt (-4.795913e-09 1.0668103e-07 4.7953019e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17962101 estimated absolute RMS force accuracy = 1.5276326e-05 estimated relative force accuracy = 1.0608821e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.064533881 -11.60834 193623.1 207368.13 193624.31 -1672.3117 4778.8546 1672.3825 -11.60834 193623.1 207368.13 193624.31 -1672.3117 4778.8546 1672.3825 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5008 ave 5008 max 5008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17208 ave 17208 max 17208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17208 Ave neighs/atom = 860.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7148117e-06 -6.229955e-06 -6.7164048e-06) to (8.0486811 8.0466745 8.046675) with tilt (-4.795913e-09 1.0668103e-07 4.7953019e-09) triclinic box = (-6.7148117e-06 -6.2315082e-06 -6.7164048e-06) to (8.0486811 8.0486806 8.046675) with tilt (-4.795913e-09 1.0668103e-07 4.7953019e-09) triclinic box = (-6.7148117e-06 -6.2315082e-06 -6.7180793e-06) to (8.0486811 8.0486806 8.0486811) with tilt (-4.795913e-09 1.0668103e-07 4.7953019e-09) triclinic box = (-6.7148117e-06 -6.2315082e-06 -6.7180793e-06) to (8.0486811 8.0486806 8.0486811) with tilt (-4.7971087e-09 1.0668103e-07 4.7953019e-09) triclinic box = (-6.7148117e-06 -6.2315082e-06 -6.7180793e-06) to (8.0486811 8.0486806 8.0486811) with tilt (-4.7971087e-09 1.0670762e-07 4.7953019e-09) triclinic box = (-6.7148117e-06 -6.2315082e-06 -6.7180793e-06) to (8.0486811 8.0486806 8.0486811) with tilt (-4.7971087e-09 1.0670762e-07 4.7964974e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17961841 estimated absolute RMS force accuracy = 1.527569e-05 estimated relative force accuracy = 1.060838e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.070106836 -11.607518 193034.09 206924.43 193035.28 -1798.333 4854.9168 1798.3957 -11.607518 193034.09 206924.43 193035.28 -1798.333 4854.9168 1798.3957 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5008 ave 5008 max 5008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17200 ave 17200 max 17200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17200 Ave neighs/atom = 860 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7164854e-06 -6.2315082e-06 -6.7180793e-06) to (8.0506873 8.0486806 8.0486811) with tilt (-4.7971087e-09 1.0670762e-07 4.7964974e-09) triclinic box = (-6.7164854e-06 -6.2330614e-06 -6.7180793e-06) to (8.0506873 8.0506868 8.0486811) with tilt (-4.7971087e-09 1.0670762e-07 4.7964974e-09) triclinic box = (-6.7164854e-06 -6.2330614e-06 -6.7197538e-06) to (8.0506873 8.0506868 8.0506873) with tilt (-4.7971087e-09 1.0670762e-07 4.7964974e-09) triclinic box = (-6.7164854e-06 -6.2330614e-06 -6.7197538e-06) to (8.0506873 8.0506868 8.0506873) with tilt (-4.7983044e-09 1.0670762e-07 4.7964974e-09) triclinic box = (-6.7164854e-06 -6.2330614e-06 -6.7197538e-06) to (8.0506873 8.0506868 8.0506873) with tilt (-4.7983044e-09 1.0673422e-07 4.7964974e-09) triclinic box = (-6.7164854e-06 -6.2330614e-06 -6.7197538e-06) to (8.0506873 8.0506868 8.0506873) with tilt (-4.7983044e-09 1.0673422e-07 4.7976929e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796158 estimated absolute RMS force accuracy = 1.5275055e-05 estimated relative force accuracy = 1.0607938e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.075667233 -11.606703 192446.09 206480.99 192447.3 -1924.0772 4930.863 1924.149 -11.606703 192446.09 206480.99 192447.3 -1924.0772 4930.863 1924.149 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17198 ave 17198 max 17198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17198 Ave neighs/atom = 859.9 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7181591e-06 -6.2330614e-06 -6.7197538e-06) to (8.0526934 8.0506868 8.0506873) with tilt (-4.7983044e-09 1.0673422e-07 4.7976929e-09) triclinic box = (-6.7181591e-06 -6.2346146e-06 -6.7197538e-06) to (8.0526934 8.0526929 8.0506873) with tilt (-4.7983044e-09 1.0673422e-07 4.7976929e-09) triclinic box = (-6.7181591e-06 -6.2346146e-06 -6.7214283e-06) to (8.0526934 8.0526929 8.0526934) with tilt (-4.7983044e-09 1.0673422e-07 4.7976929e-09) triclinic box = (-6.7181591e-06 -6.2346146e-06 -6.7214283e-06) to (8.0526934 8.0526929 8.0526934) with tilt (-4.7995001e-09 1.0673422e-07 4.7976929e-09) triclinic box = (-6.7181591e-06 -6.2346146e-06 -6.7214283e-06) to (8.0526934 8.0526929 8.0526934) with tilt (-4.7995001e-09 1.0676082e-07 4.7976929e-09) triclinic box = (-6.7181591e-06 -6.2346146e-06 -6.7214283e-06) to (8.0526934 8.0526929 8.0526934) with tilt (-4.7995001e-09 1.0676082e-07 4.7988885e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796132 estimated absolute RMS force accuracy = 1.527442e-05 estimated relative force accuracy = 1.0607498e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.081211541 -11.605891 191859.65 206038.26 191860.87 -2049.5051 5006.7335 2049.5853 -11.605891 191859.65 206038.26 191860.87 -2049.5051 5006.7335 2049.5853 Loop time of 4.21e-07 on 1 procs for 0 steps with 20 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17182 ave 17182 max 17182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17182 Ave neighs/atom = 859.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7198328e-06 -6.2346146e-06 -6.7214283e-06) to (8.0546996 8.0526929 8.0526934) with tilt (-4.7995001e-09 1.0676082e-07 4.7988885e-09) triclinic box = (-6.7198328e-06 -6.2361678e-06 -6.7214283e-06) to (8.0546996 8.0546991 8.0526934) with tilt (-4.7995001e-09 1.0676082e-07 4.7988885e-09) triclinic box = (-6.7198328e-06 -6.2361678e-06 -6.7231028e-06) to (8.0546996 8.0546991 8.0546996) with tilt (-4.7995001e-09 1.0676082e-07 4.7988885e-09) triclinic box = (-6.7198328e-06 -6.2361678e-06 -6.7231028e-06) to (8.0546996 8.0546991 8.0546996) with tilt (-4.8006957e-09 1.0676082e-07 4.7988885e-09) triclinic box = (-6.7198328e-06 -6.2361678e-06 -6.7231028e-06) to (8.0546996 8.0546991 8.0546996) with tilt (-4.8006957e-09 1.0678741e-07 4.7988885e-09) triclinic box = (-6.7198328e-06 -6.2361678e-06 -6.7231028e-06) to (8.0546996 8.0546991 8.0546996) with tilt (-4.8006957e-09 1.0678741e-07 4.800084e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796106 estimated absolute RMS force accuracy = 1.5273786e-05 estimated relative force accuracy = 1.0607057e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.086740863 -11.605076 191273.81 205596.35 191275.02 -2174.4993 5081.9082 2174.5824 -11.605076 191273.81 205596.35 191275.02 -2174.4993 5081.9082 2174.5824 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17166 ave 17166 max 17166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17166 Ave neighs/atom = 858.3 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7215065e-06 -6.2361678e-06 -6.7231028e-06) to (8.0567057 8.0546991 8.0546996) with tilt (-4.8006957e-09 1.0678741e-07 4.800084e-09) triclinic box = (-6.7215065e-06 -6.2377211e-06 -6.7231028e-06) to (8.0567057 8.0567052 8.0546996) with tilt (-4.8006957e-09 1.0678741e-07 4.800084e-09) triclinic box = (-6.7215065e-06 -6.2377211e-06 -6.7247773e-06) to (8.0567057 8.0567052 8.0567057) with tilt (-4.8006957e-09 1.0678741e-07 4.800084e-09) triclinic box = (-6.7215065e-06 -6.2377211e-06 -6.7247773e-06) to (8.0567057 8.0567052 8.0567057) with tilt (-4.8018914e-09 1.0678741e-07 4.800084e-09) triclinic box = (-6.7215065e-06 -6.2377211e-06 -6.7247773e-06) to (8.0567057 8.0567052 8.0567057) with tilt (-4.8018914e-09 1.0681401e-07 4.800084e-09) triclinic box = (-6.7215065e-06 -6.2377211e-06 -6.7247773e-06) to (8.0567057 8.0567052 8.0567057) with tilt (-4.8018914e-09 1.0681401e-07 4.8012795e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.179608 estimated absolute RMS force accuracy = 1.5273153e-05 estimated relative force accuracy = 1.0606617e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.092255945 -11.604252 190690.42 205155.95 190691.65 -2299.1742 5157.1179 2299.2493 -11.604252 190690.42 205155.95 190691.65 -2299.1742 5157.1179 2299.2493 Loop time of 4.3e-07 on 1 procs for 0 steps with 20 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17156 ave 17156 max 17156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17156 Ave neighs/atom = 857.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7231802e-06 -6.2377211e-06 -6.7247773e-06) to (8.0587119 8.0567052 8.0567057) with tilt (-4.8018914e-09 1.0681401e-07 4.8012795e-09) triclinic box = (-6.7231802e-06 -6.2392743e-06 -6.7247773e-06) to (8.0587119 8.0587114 8.0567057) with tilt (-4.8018914e-09 1.0681401e-07 4.8012795e-09) triclinic box = (-6.7231802e-06 -6.2392743e-06 -6.7264518e-06) to (8.0587119 8.0587114 8.0587119) with tilt (-4.8018914e-09 1.0681401e-07 4.8012795e-09) triclinic box = (-6.7231802e-06 -6.2392743e-06 -6.7264518e-06) to (8.0587119 8.0587114 8.0587119) with tilt (-4.8030871e-09 1.0681401e-07 4.8012795e-09) triclinic box = (-6.7231802e-06 -6.2392743e-06 -6.7264518e-06) to (8.0587119 8.0587114 8.0587119) with tilt (-4.8030871e-09 1.0684061e-07 4.8012795e-09) triclinic box = (-6.7231802e-06 -6.2392743e-06 -6.7264518e-06) to (8.0587119 8.0587114 8.0587119) with tilt (-4.8030871e-09 1.0684061e-07 4.8024751e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1796054 estimated absolute RMS force accuracy = 1.527252e-05 estimated relative force accuracy = 1.0606178e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.097755541 -11.603425 190108.45 204715.13 190109.67 -2423.9549 5231.6888 2424.0528 -11.603425 190108.45 204715.13 190109.67 -2423.9549 5231.6888 2424.0528 Loop time of 4.51e-07 on 1 procs for 0 steps with 20 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17128 ave 17128 max 17128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17128 Ave neighs/atom = 856.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7248538e-06 -6.2392743e-06 -6.7264518e-06) to (8.060718 8.0587114 8.0587119) with tilt (-4.8030871e-09 1.0684061e-07 4.8024751e-09) triclinic box = (-6.7248538e-06 -6.2408275e-06 -6.7264518e-06) to (8.060718 8.0607175 8.0587119) with tilt (-4.8030871e-09 1.0684061e-07 4.8024751e-09) triclinic box = (-6.7248538e-06 -6.2408275e-06 -6.7281263e-06) to (8.060718 8.0607175 8.060718) with tilt (-4.8030871e-09 1.0684061e-07 4.8024751e-09) triclinic box = (-6.7248538e-06 -6.2408275e-06 -6.7281263e-06) to (8.060718 8.0607175 8.060718) with tilt (-4.8042828e-09 1.0684061e-07 4.8024751e-09) triclinic box = (-6.7248538e-06 -6.2408275e-06 -6.7281263e-06) to (8.060718 8.0607175 8.060718) with tilt (-4.8042828e-09 1.0686721e-07 4.8024751e-09) triclinic box = (-6.7248538e-06 -6.2408275e-06 -6.7281263e-06) to (8.060718 8.0607175 8.060718) with tilt (-4.8042828e-09 1.0686721e-07 4.8036706e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17960281 estimated absolute RMS force accuracy = 1.5271887e-05 estimated relative force accuracy = 1.0605739e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.10324131 -11.602606 189526.7 204276.23 189527.89 -2547.7798 5306.2027 2547.8862 -11.602606 189526.7 204276.23 189527.89 -2547.7798 5306.2027 2547.8862 Loop time of 4.31e-07 on 1 procs for 0 steps with 20 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17120 ave 17120 max 17120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17120 Ave neighs/atom = 856 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7265275e-06 -6.2408275e-06 -6.7281263e-06) to (8.0627242 8.0607175 8.060718) with tilt (-4.8042828e-09 1.0686721e-07 4.8036706e-09) triclinic box = (-6.7265275e-06 -6.2423807e-06 -6.7281263e-06) to (8.0627242 8.0627237 8.060718) with tilt (-4.8042828e-09 1.0686721e-07 4.8036706e-09) triclinic box = (-6.7265275e-06 -6.2423807e-06 -6.7298008e-06) to (8.0627242 8.0627237 8.0627242) with tilt (-4.8042828e-09 1.0686721e-07 4.8036706e-09) triclinic box = (-6.7265275e-06 -6.2423807e-06 -6.7298008e-06) to (8.0627242 8.0627237 8.0627242) with tilt (-4.8054785e-09 1.0686721e-07 4.8036706e-09) triclinic box = (-6.7265275e-06 -6.2423807e-06 -6.7298008e-06) to (8.0627242 8.0627237 8.0627242) with tilt (-4.8054785e-09 1.068938e-07 4.8036706e-09) triclinic box = (-6.7265275e-06 -6.2423807e-06 -6.7298008e-06) to (8.0627242 8.0627237 8.0627242) with tilt (-4.8054785e-09 1.068938e-07 4.8048662e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17960021 estimated absolute RMS force accuracy = 1.5271256e-05 estimated relative force accuracy = 1.06053e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.108715 -11.601787 188946.33 203838.31 188947.53 -2671.343 5380.7072 2671.4509 -11.601787 188946.33 203838.31 188947.53 -2671.343 5380.7072 2671.4509 Loop time of 7.61e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17120 ave 17120 max 17120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17120 Ave neighs/atom = 856 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-6.7282012e-06 -6.2423807e-06 -6.7298008e-06) to (8.0647303 8.0627237 8.0627242) with tilt (-4.8054785e-09 1.068938e-07 4.8048662e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7298008e-06) to (8.0647303 8.0647299 8.0627242) with tilt (-4.8054785e-09 1.068938e-07 4.8048662e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8054785e-09 1.068938e-07 4.8048662e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.068938e-07 4.8048662e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.069204e-07 4.8048662e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.069204e-07 4.8060617e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17959761 estimated absolute RMS force accuracy = 1.5270625e-05 estimated relative force accuracy = 1.0604862e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 4478 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0.11416821 -11.600943 188369.41 203402.84 188370.61 -2794.5974 5454.5185 2794.7142 -11.600943 188369.41 203402.84 188370.61 -2794.5974 5454.5185 2794.7142 Loop time of 4.41e-07 on 1 procs for 0 steps with 20 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17115 ave 17115 max 17115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17115 Ave neighs/atom = 855.75 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 193380.95337558130268 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.069204e-07 4.8060617e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.069204e-07 4.8060617e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.069204e-07 4.8060617e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.069204e-07 4.8060617e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.069204e-07 4.8060617e-09) triclinic box = (-6.7282012e-06 -6.2439339e-06 -6.7314753e-06) to (8.0647303 8.0647299 8.0647303) with tilt (-4.8066742e-09 1.069204e-07 4.8060617e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17959761 estimated absolute RMS force accuracy = 1.5270625e-05 estimated relative force accuracy = 1.0604862e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 4478 Per MPI rank memory allocation (min/avg/max) = 22.64 | 22.64 | 22.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4478 0 -11.600943 188369.41 203402.84 188370.61 -2794.5974 5454.5185 2794.7142 -11.600943 188369.41 203402.84 188370.61 -2794.5974 5454.5185 2794.7142 4480 0 -11.600943 188369.41 203402.83 188370.6 -2794.5984 5454.5203 2794.7162 -11.600943 188369.41 203402.83 188370.6 -2794.5984 5454.5203 2794.7162 Loop time of 0.021716 on 1 procs for 2 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11.6009433661545 -11.6009434074761 -11.6009434074761 Force two-norm initial, final = 109.74944 109.74944 Force max component initial, final = 66.58728 66.587279 Final line search alpha, max atom move = 1.1457736e-11 7.6293945e-10 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018641 | 0.018641 | 0.018641 | 0.0 | 85.84 Bond | 9.538e-06 | 9.538e-06 | 9.538e-06 | 0.0 | 0.04 Kspace | 0.00017008 | 0.00017008 | 0.00017008 | 0.0 | 0.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 5.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.782e-06 | 5.782e-06 | 5.782e-06 | 0.0 | 0.03 Other | | 0.00168 | | | 7.74 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17115 ave 17115 max 17115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17115 Ave neighs/atom = 855.75 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17959761 estimated absolute RMS force accuracy = 1.5270625e-05 estimated relative force accuracy = 1.0604862e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 4480 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4480 0.11416826 -11.600943 188368.22 203390.68 188369.44 -2790.8689 5455.66 2791.0268 -11.600943 188368.22 203390.68 188369.44 -2790.8689 5455.66 2791.0268 4561 0.0025044265 -11.601616 193864.01 207989.44 193864.53 -264.95798 3805.3773 264.96101 -11.601616 193864.01 207989.44 193864.53 -264.95798 3805.3773 264.96101 Loop time of 0.0452829 on 1 procs for 81 steps with 20 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -11.6009434074761 -11.6016160002286 -11.601616415027 Force two-norm initial, final = 0.5130047 0.0085481371 Force max component initial, final = 0.11416826 0.0025044265 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 81 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041889 | 0.041889 | 0.041889 | 0.0 | 92.51 Bond | 1.7851e-05 | 1.7851e-05 | 1.7851e-05 | 0.0 | 0.04 Kspace | 0.0003817 | 0.0003817 | 0.0003817 | 0.0 | 0.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027619 | 0.0027619 | 0.0027619 | 0.0 | 6.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002321 | | | 0.51 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17115 ave 17115 max 17115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17115 Ave neighs/atom = 855.75 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (8.06473707478921, 0.0, 0.0) Angstrom Relaxed b = (-4.97553099700407e-09, 8.06473610716357, 0.0) Angstrom Relaxed c = (1.07250485494441e-07, 4.97492793646553e-09, 8.06473708133747) Angstrom Energy per atom = -11.601616415027 eV/atom ====================================== 8.06473707478921 8.06473610716357 8.06473708133747 -4.97553099700407e-09 1.07250485494441e-07 4.97492793646553e-09 -11.601616415027 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17959761 estimated absolute RMS force accuracy = 1.5270625e-05 estimated relative force accuracy = 1.0604862e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:21 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_cP12_205_a_c, while relaxed is AB2_mC12_12_i_gi. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.